Results from an EMSL Arrows Calculation
 |
EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
Link back to EMSL Arrows API
##################### start nwoutput #######################
nwout file for Id=76331
bylaska@archive.emsl.pnl.gov:chemdb2/60/0/nwchemarrows.out-532315-2022-10-24-13:37:3
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 169853 ########################
#
# NWChemJobId: 635078f511a6425d3b2e67e8
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed Oct 19 15:23:28 2022
# - adding tag osmiles:Oc1n[nH]c(=O)[nH]1:osmiles to input deck.
#
# - pubchem_synonyms = ['Urazole', '1,2,4-Triazolidine-3,5-dione', '3232-84-6', 'Urazol', 'Urazole bicarbamide', 'Bicarbamimide', 's-Triazole-2,5-diol', 's-Triazole-3,5-diol', '3,5-Dihydroxy-1,2,4-triazole', 'UNII-U4VGB8C36D', 'NSC 1892', 'NSC 15394', 'U
#
# - queue_number = 169853
# - mformula = C2H3N3O2
# - name = O=c1nc(O)[nH][nH]1
# - smiles = Oc1n[nH]c(=O)[nH]1
# - csmiles = Oc1n[nH]c(=O)[nH]1
# - InChI = InChI=1S/C2H3N3O2/c6-1-3-2(7)5-4-1/h(H3,3,4,5,6,7)
# - InChIKey = UDATXMIGEVPXTR-UHFFFAOYSA-N
# - pubchem_cid = 72916
# - pubchem_smiles = C1(=O)NC(=O)NN1
# - pubchem_iupac = 1,2,4-triazolidine-3,5-dione
# - pubchem_synonym0 = Urazole
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = m06-2x
# - basis = default
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = m06-2x
# - basis_property = default
# - basisHZ_property = default
# - type = ovcb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# H
#
#
#
#
# |
# |
# |
# |
#
#
#
# N
#
# /
# O _/ \_ O
# ___ _/ \_
# __ \_____ _/ \_ __
# \___ \___/ \_ _____/
# \___ / \___/ \_
# \_| \ \_
# \ / | \
# | | / \
# \ / | H
# | | /
# \ | |
# | |
#
#
#
# N _______ N
#
#
#
# /
# _/
# /
# /
#
#
# H
#
#
#
#
#
title "swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1"
#machinejob:Shirky
#vtag= osmiles:Oc1n[nH]c(=O)[nH]1:osmiles
echo
start dft-m06-2x-169853
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym
C -0.063315 -1.045360 0.010324
O -0.485310 -2.319518 -0.048654
N -0.914507 0.034931 0.021676
C -0.131597 1.206561 -0.006424
O -0.511440 2.356971 -0.032697
N 1.134095 0.684086 0.006010
N 1.177016 -0.706388 0.024955
H -1.299809 -2.431415 0.452720
H -1.903575 0.039753 -0.152861
H 1.984786 1.214960 0.000585
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 m06-2x
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 2.096000 1.576000 2.126000 2.096000 1.576000 2.126000 2.126000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-m06-2x-169853.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
26
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-m06-2x-169853.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
27
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 169853 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.8
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow6
program = /home/bylaska/bin/nwchem
date = Mon Oct 24 11:22:07 2022
compiled = Sat_Jan_20_22:21:11_2018
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29635
ga revision = N/A
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-m06-2x-169853.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-169853.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
----------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.05204881 -1.04879329 0.00952548
2 O 8.0000 -0.47404381 -2.32295129 -0.04945252
3 N 7.0000 -0.90324081 0.03149771 0.02087748
4 C 6.0000 -0.12033081 1.20312771 -0.00722252
5 O 8.0000 -0.50017381 2.35353771 -0.03349552
6 N 7.0000 1.14536119 0.68065271 0.00521148
7 N 7.0000 1.18828219 -0.70982129 0.02415648
8 H 1.0000 -1.28854281 -2.43484829 0.45192148
9 H 1.0000 -1.89230881 0.03631971 -0.15365952
10 H 1.0000 1.99605219 1.21152671 -0.00021352
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 301.2767724771
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 1.34352
2 Stretch 1 3 1.37539
3 Stretch 1 7 1.28590
4 Stretch 2 8 0.96297
5 Stretch 3 4 1.40942
6 Stretch 3 9 1.00436
7 Stretch 4 5 1.21178
8 Stretch 4 6 1.36935
9 Stretch 6 7 1.39127
10 Stretch 6 10 1.00276
11 Bend 1 2 8 110.67191
12 Bend 1 3 4 107.99841
13 Bend 1 3 9 127.71892
14 Bend 1 7 6 103.50587
15 Bend 2 1 3 123.42691
16 Bend 2 1 7 123.60502
17 Bend 3 1 7 112.94213
18 Bend 3 4 5 127.98805
19 Bend 3 4 6 101.30769
20 Bend 4 3 9 122.65445
21 Bend 4 6 7 114.20309
22 Bend 4 6 10 125.59728
23 Bend 5 4 6 130.70421
24 Bend 7 6 10 120.19950
25 Torsion 1 3 4 5 178.44720
26 Torsion 1 3 4 6 -1.62772
27 Torsion 1 7 6 4 0.63823
28 Torsion 1 7 6 10 -179.23748
29 Torsion 2 1 3 4 -175.94245
30 Torsion 2 1 3 9 -10.36380
31 Torsion 2 1 7 6 176.45320
32 Torsion 3 1 2 8 -36.09626
33 Torsion 3 1 7 6 -1.74862
34 Torsion 3 4 6 7 0.64754
35 Torsion 3 4 6 10 -179.48457
36 Torsion 4 3 1 7 2.26306
37 Torsion 5 4 3 9 11.97922
38 Torsion 5 4 6 7 -179.43035
39 Torsion 5 4 6 10 0.43754
40 Torsion 6 4 3 9 -168.09570
41 Torsion 7 1 2 8 145.88795
42 Torsion 7 1 3 9 167.84172
XYZ format geometry
-------------------
10
geometry
C -0.05204881 -1.04879329 0.00952548
O -0.47404381 -2.32295129 -0.04945252
N -0.90324081 0.03149771 0.02087748
C -0.12033081 1.20312771 -0.00722252
O -0.50017381 2.35353771 -0.03349552
N 1.14536119 0.68065271 0.00521148
N 1.18828219 -0.70982129 0.02415648
H -1.28854281 -2.43484829 0.45192148
H -1.89230881 0.03631971 -0.15365952
H 1.99605219 1.21152671 -0.00021352
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.53888 | 1.34352
3 N | 1 C | 2.59910 | 1.37539
4 C | 3 N | 2.66341 | 1.40942
5 O | 4 C | 2.28993 | 1.21178
6 N | 4 C | 2.58769 | 1.36935
7 N | 1 C | 2.43000 | 1.28590
7 N | 6 N | 2.62911 | 1.39127
8 H | 2 O | 1.81974 | 0.96297
9 H | 3 N | 1.89797 | 1.00436
10 H | 6 N | 1.89495 | 1.00276
------------------------------------------------------------------------------
number of included internuclear distances: 10
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 N | 123.43
2 O | 1 C | 7 N | 123.61
3 N | 1 C | 7 N | 112.94
1 C | 2 O | 8 H | 110.67
1 C | 3 N | 4 C | 108.00
1 C | 3 N | 9 H | 127.72
4 C | 3 N | 9 H | 122.65
3 N | 4 C | 5 O | 127.99
3 N | 4 C | 6 N | 101.31
5 O | 4 C | 6 N | 130.70
4 C | 6 N | 7 N | 114.20
4 C | 6 N | 10 H | 125.60
7 N | 6 N | 10 H | 120.20
1 C | 7 N | 6 N | 103.51
------------------------------------------------------------------------------
number of included internuclear angles: 14
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Deleted DRIVER restart files
NWChem Geometry Optimization
----------------------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
no constraints, skipping 0.0000000000000000
maximum gradient threshold (gmax) = 0.000450
rms gradient threshold (grms) = 0.000300
maximum cartesian step threshold (xmax) = 0.001800
rms cartesian step threshold (xrms) = 0.001200
fixed trust radius (trust) = 0.300000
maximum step size to saddle (sadstp) = 0.100000
energy precision (eprec) = 5.0D-06
maximum number of steps (nptopt) = 50
initial hessian option (inhess) = 0
line search option (linopt) = 1
hessian update option (modupd) = 1
saddle point option (modsad) = 0
initial eigen-mode to follow (moddir) = 0
initial variable to follow (vardir) = 0
follow first negative mode (firstneg) = T
apply conjugacy (opcg) = F
source of zmatrix = autoz
-------------------
Energy Minimization
-------------------
Names of Z-matrix variables
1 2 3 4 5
6 7 8 9 10
11 12 13 14 15
16 17 18 19 20
21 22 23 24 25
26 27 28 29 30
31 32 33 34 35
36 37 38 39 40
41 42
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 C 6.0000 -0.05204881 -1.04879329 0.00952548
2 O 8.0000 -0.47404381 -2.32295129 -0.04945252
3 N 7.0000 -0.90324081 0.03149771 0.02087748
4 C 6.0000 -0.12033081 1.20312771 -0.00722252
5 O 8.0000 -0.50017381 2.35353771 -0.03349552
6 N 7.0000 1.14536119 0.68065271 0.00521148
7 N 7.0000 1.18828219 -0.70982129 0.02415648
8 H 1.0000 -1.28854281 -2.43484829 0.45192148
9 H 1.0000 -1.89230881 0.03631971 -0.15365952
10 H 1.0000 1.99605219 1.21152671 -0.00021352
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 301.2767724771
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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: -389.31716573
Non-variational initial energy
------------------------------
Total energy = -393.375009
1-e energy = -1128.464352
2-e energy = 433.812570
HOMO = -0.246482
LUMO = 0.024441
Time after variat. SCF: 3.3
Time prior to 1st pass: 3.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.5093545634 -6.94D+02 7.08D-03 2.26D+00 11.4
d= 0,ls=0.0,diis 2 -392.3882483071 1.21D-01 4.27D-03 3.45D+00 18.1
d= 0,ls=0.0,diis 3 -392.6881486804 -3.00D-01 8.78D-04 1.46D-01 24.5
d= 0,ls=0.0,diis 4 -392.6993998104 -1.13D-02 2.69D-04 1.58D-02 31.8
d= 0,ls=0.0,diis 5 -392.7003601702 -9.60D-04 2.56D-04 1.07D-03 38.8
Resetting Diis
d= 0,ls=0.0,diis 6 -392.7004642969 -1.04D-04 1.07D-04 1.54D-04 45.7
d= 0,ls=0.0,diis 7 -392.7004809753 -1.67D-05 3.82D-05 2.94D-05 53.0
d= 0,ls=0.0,diis 8 -392.7004788320 2.14D-06 1.52D-05 5.41D-05 59.8
d= 0,ls=0.0,diis 9 -392.7004844864 -5.65D-06 3.62D-06 5.56D-07 66.6
d= 0,ls=0.0,diis 10 -392.7004845754 -8.90D-08 1.90D-06 1.25D-07 73.4
Total DFT energy = -392.700484575389
One electron energy = -1131.635851545536
Coulomb energy = 487.451386822094
Exchange-Corr. energy = -49.792792329047
Nuclear repulsion energy = 301.276772477099
Numeric. integr. density = 51.999998308050
Total iterative time = 69.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970383D+01
MO Center= -4.7D-01, -2.3D+00, -4.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553968 2 O s 31 0.464513 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960609D+01
MO Center= -5.0D-01, 2.4D+00, -3.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553956 5 O s 118 0.464631 5 O s
126 0.028702 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482631D+01
MO Center= 1.1D+00, 6.8D-01, 5.2D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560354 6 N s 147 0.458808 6 N s
155 0.039108 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482396D+01
MO Center= -9.0D-01, 3.1D-02, 2.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560343 3 N s 60 0.458807 3 N s
68 0.038215 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479500D+01
MO Center= 1.2D+00, -7.1D-01, 2.4D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560371 7 N s 176 0.458780 7 N s
184 0.041202 7 N s 188 -0.030613 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069672D+01
MO Center= -5.2D-02, -1.0D+00, 9.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566498 1 C s 2 0.453231 1 C s
10 0.067545 1 C s 6 0.027967 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069512D+01
MO Center= -1.2D-01, 1.2D+00, -7.2D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566509 4 C s 89 0.453282 4 C s
97 0.068484 4 C s 93 0.026587 4 C s
Vector 8 Occ=2.000000D+00 E=-1.254935D+00
MO Center= -2.7D-01, -1.4D+00, 1.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.399093 2 O s 39 0.247766 2 O s
6 0.208096 1 C s 64 0.159588 3 N s
180 0.142780 7 N s 31 -0.136351 2 O s
151 0.133454 6 N s 93 0.099499 4 C s
10 0.095002 1 C s 30 -0.087709 2 O s
Vector 9 Occ=2.000000D+00 E=-1.207675D+00
MO Center= -7.4D-02, 8.0D-02, 6.0D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.282624 2 O s 122 -0.227850 5 O s
151 -0.227009 6 N s 39 0.206490 2 O s
93 -0.207447 4 C s 126 -0.174794 5 O s
64 -0.156750 3 N s 180 -0.126919 7 N s
97 -0.097950 4 C s 31 -0.096651 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147125D+00
MO Center= -4.2D-02, 1.1D+00, -9.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.394903 5 O s 126 0.263309 5 O s
180 -0.201711 7 N s 151 -0.168792 6 N s
118 -0.135828 5 O s 35 0.123698 2 O s
93 0.112836 4 C s 95 0.109419 4 C py
91 0.092285 4 C py 6 -0.090180 1 C s
Vector 11 Occ=2.000000D+00 E=-1.046482D+00
MO Center= -2.5D-01, 7.7D-02, -4.5D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.423782 3 N s 151 -0.233624 6 N s
68 0.177373 3 N s 180 -0.171994 7 N s
60 -0.145239 3 N s 155 -0.127292 6 N s
59 -0.093565 3 N s 184 -0.084286 7 N s
147 0.082388 6 N s 7 -0.077644 1 C px
Vector 12 Occ=2.000000D+00 E=-9.437900D-01
MO Center= 6.2D-01, -1.9D-02, 1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.298616 6 N s 180 -0.292547 7 N s
6 -0.221747 1 C s 155 0.147025 6 N s
122 -0.137203 5 O s 93 0.135061 4 C s
184 -0.130617 7 N s 147 -0.100865 6 N s
176 0.098452 7 N s 7 -0.096487 1 C px
Vector 13 Occ=2.000000D+00 E=-7.663487D-01
MO Center= 1.4D-01, 3.6D-01, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.272878 4 C s 152 -0.200361 6 N px
65 0.166966 3 N px 215 -0.147454 9 H s
148 -0.137369 6 N px 225 -0.134145 10 H s
61 0.116465 3 N px 64 -0.110564 3 N s
214 -0.106063 9 H s 68 -0.102139 3 N s
Vector 14 Occ=2.000000D+00 E=-7.497953D-01
MO Center= -1.9D-01, -9.4D-01, 2.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.270140 1 C s 37 0.176646 2 O py
180 -0.173782 7 N s 66 -0.140175 3 N py
36 0.137112 2 O px 153 0.135092 6 N py
205 -0.121019 8 H s 33 0.119211 2 O py
41 0.118229 2 O py 94 0.102965 4 C px
Vector 15 Occ=2.000000D+00 E=-6.992497D-01
MO Center= -5.4D-01, -6.6D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.200304 3 N py 8 -0.181738 1 C py
36 0.176591 2 O px 65 -0.132974 3 N px
62 0.131763 3 N py 93 0.132072 4 C s
4 -0.120652 1 C py 32 0.119408 2 O px
7 0.116785 1 C px 70 0.116434 3 N py
Vector 16 Occ=2.000000D+00 E=-6.142648D-01
MO Center= -1.2D-02, -2.3D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.167371 6 N py 65 0.165110 3 N px
182 0.148152 7 N py 94 -0.144700 4 C px
215 -0.136952 9 H s 7 -0.133637 1 C px
181 0.111897 7 N px 61 0.111132 3 N px
149 -0.109183 6 N py 38 -0.106869 2 O pz
Vector 17 Occ=2.000000D+00 E=-6.006188D-01
MO Center= 1.5D-01, 1.0D-01, 1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.162694 6 N px 9 0.137803 1 C pz
67 0.135261 3 N pz 225 0.135409 10 H s
94 -0.125526 4 C px 38 0.119901 2 O pz
215 -0.113461 9 H s 65 0.111128 3 N px
148 0.110300 6 N px 71 0.105188 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.823196D-01
MO Center= 4.2D-01, -6.1D-02, -1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.161671 10 H s 152 0.156518 6 N px
153 0.140514 6 N py 37 -0.136062 2 O py
8 0.115333 1 C py 182 -0.113684 7 N py
65 0.112855 3 N px 224 0.107804 10 H s
148 0.106002 6 N px 154 -0.104059 6 N pz
Vector 19 Occ=2.000000D+00 E=-5.440225D-01
MO Center= -3.5D-01, 1.9D-01, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.236018 5 O s 124 0.217974 5 O py
39 0.186707 2 O s 93 -0.184536 4 C s
122 0.183997 5 O s 37 -0.175779 2 O py
120 0.153347 5 O py 41 -0.141641 2 O py
128 0.139203 5 O py 35 0.135025 2 O s
Vector 20 Occ=2.000000D+00 E=-5.227820D-01
MO Center= -3.8D-01, 4.2D-01, -8.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.211697 2 O pz 124 0.197669 5 O py
126 0.195901 5 O s 42 0.171027 2 O pz
95 -0.161247 4 C py 122 0.157755 5 O s
34 0.142654 2 O pz 120 0.140298 5 O py
39 -0.129256 2 O s 128 0.128229 5 O py
Vector 21 Occ=2.000000D+00 E=-4.869517D-01
MO Center= -3.0D-01, -9.9D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.248413 2 O px 40 0.205557 2 O px
32 0.167976 2 O px 37 -0.162148 2 O py
41 -0.152363 2 O py 38 0.143725 2 O pz
42 0.137769 2 O pz 96 -0.114710 4 C pz
125 -0.112526 5 O pz 33 -0.110261 2 O py
Vector 22 Occ=2.000000D+00 E=-4.307078D-01
MO Center= 2.4D-01, 3.5D-01, -8.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.230692 5 O pz 183 -0.216508 7 N pz
129 0.196247 5 O pz 154 -0.175395 6 N pz
187 -0.176149 7 N pz 38 0.154086 2 O pz
121 0.154478 5 O pz 158 -0.148278 6 N pz
179 -0.139997 7 N pz 42 0.137154 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.231677D-01
MO Center= 8.9D-01, -1.6D-01, 7.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.270323 7 N px 180 0.253795 7 N s
185 0.230501 7 N px 184 0.217832 7 N s
177 0.189195 7 N px 123 0.140086 5 O px
182 -0.140680 7 N py 6 -0.136749 1 C s
151 -0.125319 6 N s 127 0.119544 5 O px
Vector 24 Occ=2.000000D+00 E=-3.990948D-01
MO Center= -3.5D-01, 4.7D-03, 2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.319443 3 N pz 71 0.292645 3 N pz
63 0.206340 3 N pz 154 -0.188416 6 N pz
158 -0.171212 6 N pz 38 -0.152579 2 O pz
42 -0.136050 2 O pz 150 -0.120933 6 N pz
125 -0.120146 5 O pz 129 -0.103937 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.575052D-01
MO Center= -1.5D-01, 1.5D+00, -1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.349375 5 O px 127 0.317983 5 O px
119 0.236840 5 O px 184 -0.173755 7 N s
66 0.136599 3 N py 112 0.130043 4 C dxy
159 -0.129863 6 N s 181 -0.112876 7 N px
124 0.105054 5 O py 182 0.101229 7 N py
Vector 26 Occ=2.000000D+00 E=-2.942142D-01
MO Center= 3.7D-01, 3.0D-01, 4.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.242362 6 N pz 154 -0.235782 6 N pz
183 0.225115 7 N pz 125 0.220343 5 O pz
187 0.218625 7 N pz 129 0.205028 5 O pz
9 0.178881 1 C pz 13 0.163057 1 C pz
150 -0.153780 6 N pz 121 0.148051 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.554544D-02
MO Center= -2.3D+00, -1.9D+00, 4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.388590 8 H s 188 -1.184912 7 N s
217 1.116424 9 H s 101 -0.698816 4 C s
16 0.675036 1 C py 15 0.518379 1 C px
206 0.352677 8 H s 73 0.294039 3 N px
72 -0.286280 3 N s 103 0.268409 4 C py
Vector 28 Occ=0.000000D+00 E= 6.497820D-03
MO Center= 1.2D+00, 8.0D-01, -6.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.981753 10 H s 188 -1.419949 7 N s
207 -1.183491 8 H s 14 1.087277 1 C s
72 -1.017349 3 N s 160 -1.014281 6 N px
217 0.957649 9 H s 161 -0.820429 6 N py
226 0.709180 10 H s 101 -0.567020 4 C s
Vector 29 Occ=0.000000D+00 E= 1.418762D-02
MO Center= -8.6D-01, -2.0D-01, 7.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.708630 9 H s 227 -1.611261 10 H s
73 1.550754 3 N px 14 -1.493972 1 C s
207 -1.272662 8 H s 188 1.257448 7 N s
160 1.177180 6 N px 216 0.824590 9 H s
10 -0.761036 1 C s 102 0.682727 4 C px
Vector 30 Occ=0.000000D+00 E= 3.963148D-02
MO Center= -3.8D-01, -4.7D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.241841 1 C s 16 1.951983 1 C py
17 1.454626 1 C pz 72 -1.261938 3 N s
73 -1.006287 3 N px 101 -0.928599 4 C s
104 0.911593 4 C pz 103 0.894651 4 C py
97 0.844531 4 C s 159 0.760923 6 N s
Vector 31 Occ=0.000000D+00 E= 4.465127D-02
MO Center= 2.5D-01, -5.1D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.256461 1 C s 101 4.857624 4 C s
72 -2.914059 3 N s 188 -2.086352 7 N s
159 -1.992197 6 N s 10 1.853877 1 C s
227 -1.457457 10 H s 97 1.248598 4 C s
130 -1.168006 5 O s 43 -1.144431 2 O s
Vector 32 Occ=0.000000D+00 E= 5.930026D-02
MO Center= 5.6D-01, 4.1D-01, -3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.166124 1 C py 15 2.119198 1 C px
130 2.060203 5 O s 103 -1.978850 4 C py
14 -1.764473 1 C s 101 -1.627817 4 C s
72 1.596828 3 N s 217 1.540821 9 H s
188 -1.413011 7 N s 97 -1.286670 4 C s
Vector 33 Occ=0.000000D+00 E= 6.350577D-02
MO Center= 3.8D-01, -6.2D-01, 1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.149568 1 C px 72 1.288157 3 N s
188 -1.277685 7 N s 14 -1.121975 1 C s
101 -0.911571 4 C s 102 -0.893628 4 C px
217 0.865822 9 H s 190 0.738891 7 N py
16 -0.644552 1 C py 13 -0.620908 1 C pz
Vector 34 Occ=0.000000D+00 E= 6.593248D-02
MO Center= -1.1D+00, -3.9D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.175982 3 N s 14 -4.033553 1 C s
15 4.011412 1 C px 130 -2.339742 5 O s
207 2.085807 8 H s 103 2.072582 4 C py
102 -1.723265 4 C px 73 1.355327 3 N px
10 -1.303333 1 C s 43 1.278882 2 O s
Vector 35 Occ=0.000000D+00 E= 7.930799D-02
MO Center= -1.5D-01, 5.8D-01, 6.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.331393 1 C py 17 1.323181 1 C pz
72 -1.302244 3 N s 43 1.038331 2 O s
159 -0.944782 6 N s 104 -0.913042 4 C pz
160 0.688908 6 N px 100 0.682822 4 C pz
14 0.663464 1 C s 216 0.576550 9 H s
Vector 36 Occ=0.000000D+00 E= 8.246171D-02
MO Center= -3.2D-01, 5.9D-01, -8.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.271278 4 C s 16 -2.596902 1 C py
188 2.238234 7 N s 104 2.210900 4 C pz
159 -2.171224 6 N s 14 -2.095460 1 C s
102 1.842898 4 C px 15 -1.400292 1 C px
17 -1.133148 1 C pz 43 -0.957085 2 O s
Vector 37 Occ=0.000000D+00 E= 9.222293D-02
MO Center= -5.6D-01, -6.7D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.429313 1 C s 101 -4.805304 4 C s
159 4.677487 6 N s 207 -3.528427 8 H s
103 3.426390 4 C py 43 -3.281525 2 O s
16 -3.254770 1 C py 72 2.547115 3 N s
160 -2.547291 6 N px 15 -2.210371 1 C px
Vector 38 Occ=0.000000D+00 E= 1.038186D-01
MO Center= -4.7D-01, 9.5D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.249230 4 C px 159 -7.230400 6 N s
72 5.500700 3 N s 217 3.964648 9 H s
14 -3.184849 1 C s 15 2.871879 1 C px
227 -2.716621 10 H s 101 2.376281 4 C s
43 1.470182 2 O s 161 -1.008169 6 N py
Vector 39 Occ=0.000000D+00 E= 1.140759D-01
MO Center= 4.3D-01, -1.4D-01, -3.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.821823 4 C s 14 -17.901575 1 C s
188 17.912550 7 N s 159 -14.336320 6 N s
16 -10.361404 1 C py 103 -8.486817 4 C py
161 4.397973 6 N py 190 3.900692 7 N py
15 -2.321637 1 C px 189 -2.329295 7 N px
Vector 40 Occ=0.000000D+00 E= 1.271541D-01
MO Center= -6.4D-01, -4.3D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.596605 4 C s 14 -7.640227 1 C s
73 -4.240928 3 N px 15 2.648351 1 C px
74 -2.593907 3 N py 97 2.593669 4 C s
103 -2.448925 4 C py 10 1.881016 1 C s
217 -1.734485 9 H s 159 -1.602536 6 N s
Vector 41 Occ=0.000000D+00 E= 1.384483D-01
MO Center= 2.4D-01, -1.9D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.428929 1 C s 101 -6.256958 4 C s
188 5.683502 7 N s 159 -4.796177 6 N s
161 3.526509 6 N py 190 2.480925 7 N py
74 2.402475 3 N py 103 1.220899 4 C py
15 -1.105717 1 C px 184 1.098058 7 N s
Vector 42 Occ=0.000000D+00 E= 1.422286D-01
MO Center= -1.1D+00, 2.1D-01, -6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.650522 1 C s 101 -9.285203 4 C s
16 5.178725 1 C py 103 3.831598 4 C py
159 3.796611 6 N s 217 -3.647338 9 H s
73 -3.324208 3 N px 10 2.341869 1 C s
188 -2.343931 7 N s 74 1.947141 3 N py
Vector 43 Occ=0.000000D+00 E= 1.508249D-01
MO Center= 1.8D+00, 1.1D+00, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.474016 6 N px 73 4.482593 3 N px
227 -4.269736 10 H s 72 3.937688 3 N s
226 -2.658639 10 H s 97 2.370564 4 C s
161 2.231603 6 N py 217 2.187982 9 H s
216 1.687067 9 H s 10 -1.374074 1 C s
Vector 44 Occ=0.000000D+00 E= 1.769014D-01
MO Center= -2.0D-01, -6.1D-01, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.791617 4 C s 188 -6.893404 7 N s
159 4.380269 6 N s 161 -3.844959 6 N py
15 -3.398023 1 C px 16 -2.900070 1 C py
190 -2.886095 7 N py 72 -2.623667 3 N s
14 -2.483283 1 C s 206 -2.051131 8 H s
Vector 45 Occ=0.000000D+00 E= 1.875811D-01
MO Center= 4.9D-01, -3.7D-01, -2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.314509 4 C s 159 -2.836386 6 N s
206 2.315081 8 H s 189 2.300490 7 N px
160 -2.223988 6 N px 43 -2.176782 2 O s
103 -2.090737 4 C py 72 -1.882423 3 N s
161 1.819066 6 N py 97 -1.744838 4 C s
Vector 46 Occ=0.000000D+00 E= 1.951617D-01
MO Center= 1.7D-01, -7.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.535923 4 C s 10 4.464817 1 C s
97 -3.169204 4 C s 159 3.140099 6 N s
14 3.101219 1 C s 74 2.933385 3 N py
15 -2.683371 1 C px 102 2.230343 4 C px
72 2.217037 3 N s 189 1.927080 7 N px
Vector 47 Occ=0.000000D+00 E= 1.995018D-01
MO Center= 3.8D-01, 8.2D-02, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.204875 3 N s 97 -4.850953 4 C s
101 -3.451451 4 C s 159 2.949739 6 N s
73 2.155217 3 N px 14 -2.096181 1 C s
189 1.854550 7 N px 75 -1.691531 3 N pz
188 -1.573927 7 N s 104 1.428178 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.074924D-01
MO Center= -4.3D-01, -5.6D-01, 6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.157201 3 N s 101 -7.867170 4 C s
159 6.183351 6 N s 14 -4.918594 1 C s
10 -4.018603 1 C s 97 -2.883412 4 C s
207 2.366218 8 H s 216 -2.370903 9 H s
15 2.227784 1 C px 16 1.922574 1 C py
Vector 49 Occ=0.000000D+00 E= 2.194305D-01
MO Center= 5.8D-01, -2.5D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.809571 1 C px 102 -3.561652 4 C px
74 -3.197950 3 N py 161 3.043940 6 N py
159 2.774550 6 N s 72 -2.434704 3 N s
191 2.202945 7 N pz 10 -2.161326 1 C s
73 -1.890328 3 N px 14 -1.723001 1 C s
Vector 50 Occ=0.000000D+00 E= 2.262669D-01
MO Center= 3.4D-01, -6.0D-01, 9.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.733902 1 C s 16 4.775576 1 C py
190 -4.036015 7 N py 74 3.955174 3 N py
101 -3.942400 4 C s 72 -3.075463 3 N s
10 2.363931 1 C s 160 2.320349 6 N px
15 -2.296290 1 C px 159 2.032600 6 N s
Vector 51 Occ=0.000000D+00 E= 2.476919D-01
MO Center= 9.4D-02, -6.3D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.553133 6 N s 14 -4.309897 1 C s
15 -4.042015 1 C px 97 -3.819675 4 C s
73 3.781301 3 N px 16 -3.754195 1 C py
190 -3.444778 7 N py 10 -3.291460 1 C s
216 3.010412 9 H s 188 -2.949799 7 N s
Vector 52 Occ=0.000000D+00 E= 2.494160D-01
MO Center= -1.3D-01, -1.2D+00, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.579486 1 C s 16 3.863878 1 C py
10 3.330158 1 C s 101 -3.181472 4 C s
161 2.648793 6 N py 17 2.333874 1 C pz
72 -2.298489 3 N s 45 -2.134532 2 O py
97 1.825876 4 C s 15 1.745845 1 C px
Vector 53 Occ=0.000000D+00 E= 2.641314D-01
MO Center= -1.9D-01, 5.2D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.687509 6 N s 73 -6.914625 3 N px
14 5.450671 1 C s 216 -5.445288 9 H s
188 -4.995494 7 N s 226 -4.898914 10 H s
10 4.313325 1 C s 97 3.916982 4 C s
160 2.555379 6 N px 217 -2.565512 9 H s
Vector 54 Occ=0.000000D+00 E= 2.689761D-01
MO Center= 2.8D-01, -1.1D+00, -7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.101631 6 N s 72 -6.745851 3 N s
206 -5.464039 8 H s 190 -4.915857 7 N py
43 4.598922 2 O s 44 -3.089051 2 O px
102 -2.584466 4 C px 188 -2.520812 7 N s
46 2.341855 2 O pz 16 2.208027 1 C py
Vector 55 Occ=0.000000D+00 E= 2.713850D-01
MO Center= -9.3D-02, -4.8D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.703183 6 N s 72 5.371174 3 N s
188 -5.077324 7 N s 43 -4.679329 2 O s
190 -4.549187 7 N py 161 -3.731223 6 N py
216 -3.081588 9 H s 45 -2.536525 2 O py
97 2.367059 4 C s 206 2.205364 8 H s
Vector 56 Occ=0.000000D+00 E= 2.838109D-01
MO Center= -1.6D-01, -5.1D-01, 5.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.525247 4 C s 159 -6.946369 6 N s
14 -6.733773 1 C s 72 -6.709868 3 N s
188 4.880255 7 N s 97 3.308010 4 C s
160 3.166448 6 N px 74 -2.748242 3 N py
103 -2.235964 4 C py 68 -1.896335 3 N s
Vector 57 Occ=0.000000D+00 E= 2.881351D-01
MO Center= -1.4D-01, 2.5D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.644093 7 N s 159 19.470899 6 N s
14 11.194457 1 C s 72 -9.235732 3 N s
101 -8.431700 4 C s 190 -7.713452 7 N py
161 -5.327673 6 N py 16 4.568131 1 C py
10 4.350452 1 C s 216 3.981014 9 H s
Vector 58 Occ=0.000000D+00 E= 2.960875D-01
MO Center= 5.5D-01, -3.2D-02, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.584341 7 N s 159 -11.484386 6 N s
161 11.076468 6 N py 190 7.831484 7 N py
102 -5.197202 4 C px 73 4.017630 3 N px
72 -3.879208 3 N s 216 3.538670 9 H s
43 -3.510014 2 O s 226 -3.426765 10 H s
Vector 59 Occ=0.000000D+00 E= 3.194752D-01
MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.211997 1 C s 101 -3.572012 4 C s
159 3.036056 6 N s 104 -2.897274 4 C pz
43 -2.747004 2 O s 133 2.445865 5 O pz
17 2.373668 1 C pz 103 1.988578 4 C py
72 -1.902165 3 N s 46 -1.664479 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.249158D-01
MO Center= 2.7D-01, 4.9D-01, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.078931 3 N s 14 -7.450744 1 C s
101 7.245178 4 C s 73 6.598294 3 N px
160 6.435250 6 N px 159 -5.711499 6 N s
226 -4.259158 10 H s 161 4.225957 6 N py
188 -3.687560 7 N s 155 3.550067 6 N s
Vector 61 Occ=0.000000D+00 E= 3.377021D-01
MO Center= -4.5D-02, 1.6D+00, 2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.313677 6 N s 188 -9.890087 7 N s
190 -4.933689 7 N py 160 4.558675 6 N px
161 -4.151209 6 N py 14 -4.066196 1 C s
102 -3.068967 4 C px 131 2.924745 5 O px
10 -2.584554 1 C s 226 -2.435743 10 H s
Vector 62 Occ=0.000000D+00 E= 3.408398D-01
MO Center= 8.0D-02, 7.0D-01, -3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.047841 6 N s 188 -25.302373 7 N s
14 15.237724 1 C s 101 -13.822976 4 C s
103 7.720369 4 C py 190 -6.580364 7 N py
161 -6.391859 6 N py 97 -5.459973 4 C s
10 5.385863 1 C s 43 -5.252448 2 O s
Vector 63 Occ=0.000000D+00 E= 3.519050D-01
MO Center= 2.8D-01, 3.3D-01, -9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 27.841868 7 N s 159 -25.043838 6 N s
101 22.620585 4 C s 14 -20.230255 1 C s
16 -13.213022 1 C py 103 -10.059506 4 C py
190 9.453541 7 N py 160 -6.572843 6 N px
130 -5.355473 5 O s 161 5.302635 6 N py
Vector 64 Occ=0.000000D+00 E= 3.712356D-01
MO Center= -1.6D-01, -4.2D-01, -5.5D-03, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.669535 4 C s 43 -5.978088 2 O s
72 -5.950034 3 N s 14 -4.843900 1 C s
16 -3.853386 1 C py 10 3.681398 1 C s
103 -3.580403 4 C py 188 3.358415 7 N s
102 -3.282889 4 C px 97 3.257010 4 C s
Vector 65 Occ=0.000000D+00 E= 3.808194D-01
MO Center= 5.8D-01, -4.1D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.291703 7 N s 159 -11.405403 6 N s
43 -9.981791 2 O s 160 9.602416 6 N px
72 5.757507 3 N s 101 5.147995 4 C s
226 -4.839797 10 H s 189 -4.689828 7 N px
73 4.504345 3 N px 97 4.105934 4 C s
Vector 66 Occ=0.000000D+00 E= 3.954996D-01
MO Center= -2.9D-01, 1.2D+00, -1.2D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.925157 5 O s 188 -8.666167 7 N s
97 -5.340442 4 C s 74 -4.876246 3 N py
161 -4.747431 6 N py 132 -3.502935 5 O py
159 2.763419 6 N s 43 -2.692348 2 O s
101 -2.594243 4 C s 226 2.544428 10 H s
Vector 67 Occ=0.000000D+00 E= 4.629101D-01
MO Center= -4.3D-01, -3.7D-02, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.351229 9 H s 72 -3.806199 3 N s
101 3.689764 4 C s 130 -3.506015 5 O s
159 -3.476839 6 N s 188 3.341016 7 N s
226 3.278244 10 H s 15 -3.127106 1 C px
73 2.826549 3 N px 12 -2.787431 1 C py
Vector 68 Occ=0.000000D+00 E= 5.040301D-01
MO Center= 2.0D-02, 4.6D-01, 2.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.368394 6 N s 188 -13.335119 7 N s
97 -12.288936 4 C s 10 8.509691 1 C s
101 -7.066838 4 C s 190 -5.843496 7 N py
14 5.216607 1 C s 130 5.105510 5 O s
226 -4.246768 10 H s 161 -4.081445 6 N py
Vector 69 Occ=0.000000D+00 E= 5.197810D-01
MO Center= -5.7D-01, -8.8D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.781898 6 N s 206 -3.990121 8 H s
188 -3.672089 7 N s 101 -2.770629 4 C s
216 -2.548365 9 H s 73 -2.451402 3 N px
14 2.423178 1 C s 74 -2.279405 3 N py
43 2.090603 2 O s 16 2.057969 1 C py
Vector 70 Occ=0.000000D+00 E= 5.282541D-01
MO Center= -3.9D-01, -9.7D-01, 9.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.271026 6 N s 97 -6.774513 4 C s
101 -6.248931 4 C s 14 3.947148 1 C s
188 -3.675450 7 N s 184 3.605203 7 N s
11 -3.559858 1 C px 190 -3.319663 7 N py
206 -3.128271 8 H s 161 -2.076394 6 N py
Vector 71 Occ=0.000000D+00 E= 5.541513D-01
MO Center= -1.4D-01, -5.8D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 22.486904 1 C s 97 10.602240 4 C s
72 -10.442732 3 N s 188 -8.833652 7 N s
14 8.718159 1 C s 6 -5.835442 1 C s
159 4.196418 6 N s 43 -4.024605 2 O s
68 -3.767757 3 N s 27 -3.112717 1 C dyy
Vector 72 Occ=0.000000D+00 E= 5.689280D-01
MO Center= -3.3D-01, -1.7D-01, 1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.161318 3 N px 184 2.700420 7 N s
15 -2.497308 1 C px 11 -2.396395 1 C px
97 -2.371942 4 C s 74 2.027559 3 N py
10 -1.937554 1 C s 12 -1.833807 1 C py
161 -1.836978 6 N py 216 1.817061 9 H s
Vector 73 Occ=0.000000D+00 E= 5.956619D-01
MO Center= -2.9D-01, -5.5D-01, -9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.611108 1 C s 97 5.280881 4 C s
72 -5.241933 3 N s 14 4.285309 1 C s
68 -3.580759 3 N s 160 2.897031 6 N px
99 -2.816528 4 C py 11 -2.327941 1 C px
155 -2.309281 6 N s 98 2.271170 4 C px
Vector 74 Occ=0.000000D+00 E= 6.074272D-01
MO Center= 6.4D-01, -2.5D-02, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.063409 7 N s 14 -7.708199 1 C s
72 7.706222 3 N s 97 7.061731 4 C s
101 6.511151 4 C s 159 -5.648968 6 N s
68 5.555022 3 N s 226 -4.980706 10 H s
16 -4.697521 1 C py 130 -4.009176 5 O s
Vector 75 Occ=0.000000D+00 E= 6.236793D-01
MO Center= 1.6D-02, -2.7D-01, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.643098 4 C s 159 -11.105781 6 N s
188 9.244621 7 N s 99 -7.466350 4 C py
72 -6.864718 3 N s 10 -5.979811 1 C s
155 -5.325666 6 N s 68 -5.051121 3 N s
93 -4.008153 4 C s 161 3.965473 6 N py
Vector 76 Occ=0.000000D+00 E= 6.407385D-01
MO Center= -1.2D-01, 6.7D-01, -4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.347757 6 N s 226 -4.995750 10 H s
216 4.859256 9 H s 73 4.816589 3 N px
97 -4.406979 4 C s 102 -4.038565 4 C px
161 3.747250 6 N py 101 -3.649412 4 C s
98 -2.910548 4 C px 155 2.365914 6 N s
Vector 77 Occ=0.000000D+00 E= 6.643990D-01
MO Center= -1.9D-01, 6.5D-01, 1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.692934 6 N s 72 5.187735 3 N s
216 -5.204349 9 H s 68 3.728286 3 N s
73 -3.707891 3 N px 102 3.687812 4 C px
97 3.571590 4 C s 10 3.451519 1 C s
226 3.415091 10 H s 161 -3.036088 6 N py
Vector 78 Occ=0.000000D+00 E= 6.689338D-01
MO Center= 3.5D-01, 5.4D-02, -1.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.942599 4 C s 130 -4.392898 5 O s
11 -4.327715 1 C px 101 4.152105 4 C s
188 4.128962 7 N s 68 4.057485 3 N s
43 -3.866640 2 O s 99 3.666386 4 C py
93 -3.185251 4 C s 184 3.046414 7 N s
Vector 79 Occ=0.000000D+00 E= 6.967218D-01
MO Center= -7.3D-01, -4.7D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.698039 3 N s 10 -8.593291 1 C s
14 -7.720671 1 C s 184 -4.284270 7 N s
155 -4.165874 6 N s 98 3.934825 4 C px
6 3.164050 1 C s 159 -2.958147 6 N s
73 2.582953 3 N px 188 2.290524 7 N s
Vector 80 Occ=0.000000D+00 E= 7.099685D-01
MO Center= 2.0D-02, 3.1D-01, -3.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.451027 4 C s 12 -4.736243 1 C py
98 -4.180933 4 C px 160 -3.108835 6 N px
159 2.829426 6 N s 70 -2.778182 3 N py
130 -2.698259 5 O s 39 -2.303615 2 O s
43 -2.213449 2 O s 226 2.173954 10 H s
Vector 81 Occ=0.000000D+00 E= 7.207996D-01
MO Center= -9.5D-02, -1.7D-01, 6.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.359264 3 N s 101 -4.974866 4 C s
14 4.792988 1 C s 188 -3.911715 7 N s
12 -3.481462 1 C py 68 3.471172 3 N s
43 -3.041455 2 O s 69 2.660386 3 N px
97 -2.555372 4 C s 73 2.310573 3 N px
Vector 82 Occ=0.000000D+00 E= 7.232713D-01
MO Center= -4.7D-02, 7.8D-02, 2.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.070464 7 N s 97 4.628885 4 C s
101 4.509772 4 C s 68 -3.849473 3 N s
72 -3.699198 3 N s 14 -3.656198 1 C s
73 -3.416376 3 N px 98 -2.717558 4 C px
216 -2.587819 9 H s 155 2.050782 6 N s
Vector 83 Occ=0.000000D+00 E= 7.393052D-01
MO Center= -2.4D-01, 4.1D-01, -3.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.950853 4 C s 14 -6.577286 1 C s
99 5.319343 4 C py 130 -5.074254 5 O s
97 4.960425 4 C s 155 4.291902 6 N s
159 -4.149024 6 N s 12 3.554351 1 C py
103 -2.940898 4 C py 72 -2.568563 3 N s
Vector 84 Occ=0.000000D+00 E= 7.666119D-01
MO Center= 1.1D-01, 4.2D-01, 9.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.286603 3 N s 159 -5.276578 6 N s
101 2.767444 4 C s 43 2.509866 2 O s
11 2.272361 1 C px 98 1.922208 4 C px
72 1.793192 3 N s 155 1.710882 6 N s
188 -1.676786 7 N s 102 1.593228 4 C px
Vector 85 Occ=0.000000D+00 E= 7.861190D-01
MO Center= 4.8D-02, -5.7D-02, -1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.462849 6 N s 155 -5.757815 6 N s
101 -5.496354 4 C s 43 -4.075873 2 O s
14 3.218010 1 C s 68 -3.224660 3 N s
11 -3.064216 1 C px 160 -2.867854 6 N px
15 -2.433698 1 C px 10 2.080989 1 C s
Vector 86 Occ=0.000000D+00 E= 7.944162D-01
MO Center= 5.4D-01, -5.3D-01, 2.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.935386 6 N s 97 -5.003181 4 C s
161 -4.029924 6 N py 155 -3.970721 6 N s
43 3.804045 2 O s 12 3.557211 1 C py
99 2.869276 4 C py 226 2.778558 10 H s
188 -2.474120 7 N s 68 -2.401413 3 N s
Vector 87 Occ=0.000000D+00 E= 8.176590D-01
MO Center= 1.1D-01, -1.5D-01, 2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.974072 3 N s 72 -7.036848 3 N s
97 -6.495221 4 C s 159 6.043759 6 N s
160 -5.785084 6 N px 226 4.581024 10 H s
161 -3.161877 6 N py 64 -3.114062 3 N s
73 -2.964191 3 N px 188 -2.773551 7 N s
Vector 88 Occ=0.000000D+00 E= 8.298108D-01
MO Center= -3.9D-02, 2.3D-01, 4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.327430 7 N s 155 8.757681 6 N s
10 -7.689294 1 C s 72 7.050469 3 N s
73 5.932604 3 N px 68 -4.866991 3 N s
160 4.685286 6 N px 216 4.050735 9 H s
188 -3.593062 7 N s 159 -3.006988 6 N s
Vector 89 Occ=0.000000D+00 E= 8.374053D-01
MO Center= 1.6D-01, 1.7D-01, -2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.339345 1 C s 68 -9.258819 3 N s
97 7.488303 4 C s 130 -2.597284 5 O s
12 2.539763 1 C py 14 2.515574 1 C s
184 -2.118820 7 N s 226 -2.037953 10 H s
64 2.010655 3 N s 161 2.017316 6 N py
Vector 90 Occ=0.000000D+00 E= 8.502198D-01
MO Center= 1.2D+00, -6.0D-01, 3.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.038614 7 N s 159 17.167117 6 N s
101 -8.161184 4 C s 14 8.043962 1 C s
97 -6.523040 4 C s 160 -4.933511 6 N px
161 -4.567546 6 N py 10 4.399340 1 C s
226 2.768104 10 H s 103 2.694378 4 C py
Vector 91 Occ=0.000000D+00 E= 8.660907D-01
MO Center= 8.4D-01, -2.1D-01, -1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.533791 7 N s 159 -9.437124 6 N s
101 5.698107 4 C s 14 -5.169807 1 C s
68 3.277409 3 N s 184 -2.627727 7 N s
16 -2.538894 1 C py 10 -2.432238 1 C s
43 -2.358631 2 O s 12 -2.133453 1 C py
Vector 92 Occ=0.000000D+00 E= 8.895760D-01
MO Center= 3.4D-01, -3.5D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.838349 6 N s 155 10.798575 6 N s
188 8.797580 7 N s 184 -7.631381 7 N s
97 -5.745186 4 C s 101 5.397262 4 C s
14 -5.344801 1 C s 190 4.414400 7 N py
186 -4.263180 7 N py 157 -3.004474 6 N py
Vector 93 Occ=0.000000D+00 E= 9.233027D-01
MO Center= -1.7D-01, -5.8D-01, -6.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.270555 7 N s 184 -9.419674 7 N s
159 -9.367324 6 N s 155 7.967711 6 N s
101 5.968511 4 C s 10 4.954572 1 C s
72 -4.828583 3 N s 14 -4.535359 1 C s
190 4.269467 7 N py 98 -3.759373 4 C px
Vector 94 Occ=0.000000D+00 E= 9.390284D-01
MO Center= 2.0D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.710342 7 N s 10 -7.996609 1 C s
11 -5.934472 1 C px 68 5.793429 3 N s
155 -5.236616 6 N s 185 -5.246369 7 N px
188 4.345876 7 N s 159 -3.355337 6 N s
98 3.315984 4 C px 99 2.620587 4 C py
Vector 95 Occ=0.000000D+00 E= 9.585251D-01
MO Center= 7.0D-01, 3.1D-02, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.321660 6 N s 188 -10.923987 7 N s
190 -4.333564 7 N py 130 3.868033 5 O s
155 -3.872780 6 N s 43 -3.737353 2 O s
184 3.754002 7 N s 12 -3.694760 1 C py
14 3.695190 1 C s 99 -3.612172 4 C py
Vector 96 Occ=0.000000D+00 E= 9.619142D-01
MO Center= -3.5D-02, -1.1D+00, 3.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.881605 2 O s 159 -5.991871 6 N s
184 -5.069026 7 N s 12 4.956208 1 C py
155 4.114001 6 N s 188 3.196318 7 N s
72 2.812109 3 N s 10 -2.676986 1 C s
130 -2.521504 5 O s 14 -2.334344 1 C s
Vector 97 Occ=0.000000D+00 E= 1.011380D+00
MO Center= 9.9D-04, 5.1D-02, -4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.694768 7 N s 184 -5.163184 7 N s
155 4.949574 6 N s 159 -3.911592 6 N s
68 3.527565 3 N s 99 3.443299 4 C py
130 -3.097474 5 O s 97 -2.512182 4 C s
14 -2.236863 1 C s 101 2.103278 4 C s
Vector 98 Occ=0.000000D+00 E= 1.030110D+00
MO Center= -1.5D-01, -1.1D-01, -6.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.067465 4 C s 155 -5.739929 6 N s
10 5.415893 1 C s 69 -5.376899 3 N px
68 -4.534166 3 N s 184 -4.300397 7 N s
99 -4.152564 4 C py 101 3.471837 4 C s
43 -3.141337 2 O s 72 -2.653772 3 N s
Vector 99 Occ=0.000000D+00 E= 1.055733D+00
MO Center= -1.9D-01, 3.8D-01, 4.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -6.531768 4 C py 97 6.215960 4 C s
126 4.593646 5 O s 130 4.022867 5 O s
39 3.771714 2 O s 68 -3.743714 3 N s
155 -3.469610 6 N s 93 -3.265030 4 C s
160 2.791644 6 N px 184 2.787304 7 N s
Vector 100 Occ=0.000000D+00 E= 1.073657D+00
MO Center= -1.0D-02, 5.4D-01, 3.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.687558 3 N px 130 -5.154304 5 O s
68 4.960704 3 N s 99 4.667198 4 C py
43 -3.854781 2 O s 39 3.440652 2 O s
215 2.953725 9 H s 188 2.674653 7 N s
12 -2.505156 1 C py 10 -2.269377 1 C s
Vector 101 Occ=0.000000D+00 E= 1.094917D+00
MO Center= 2.1D-01, -3.0D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.344677 6 N s 184 -5.133382 7 N s
156 -4.641907 6 N px 10 3.619921 1 C s
97 -2.887848 4 C s 225 2.805939 10 H s
68 2.629398 3 N s 43 -2.519997 2 O s
188 -2.414971 7 N s 185 2.395405 7 N px
Vector 102 Occ=0.000000D+00 E= 1.107222D+00
MO Center= -1.5D-02, -1.8D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.479774 7 N s 97 8.063642 4 C s
155 -7.033714 6 N s 68 -6.895710 3 N s
99 -5.356867 4 C py 11 -4.641917 1 C px
156 4.285218 6 N px 72 -3.836788 3 N s
159 -3.342371 6 N s 188 3.229013 7 N s
Vector 103 Occ=0.000000D+00 E= 1.117558D+00
MO Center= -4.2D-01, -1.2D+00, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.553221 7 N s 101 7.249770 4 C s
14 -7.048469 1 C s 43 -6.268942 2 O s
16 -6.035035 1 C py 159 -5.776172 6 N s
97 -4.806537 4 C s 68 4.448477 3 N s
10 -3.581971 1 C s 39 3.267459 2 O s
Vector 104 Occ=0.000000D+00 E= 1.137873D+00
MO Center= -3.3D-01, -8.6D-01, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.663544 7 N s 155 -4.475829 6 N s
11 -3.910102 1 C px 14 3.758185 1 C s
101 -3.690295 4 C s 159 3.255456 6 N s
39 -3.061444 2 O s 16 2.831115 1 C py
188 -2.758615 7 N s 72 -1.989255 3 N s
Vector 105 Occ=0.000000D+00 E= 1.167197D+00
MO Center= -2.8D-01, -8.6D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.403574 1 C s 68 -6.185549 3 N s
101 4.938534 4 C s 97 4.245097 4 C s
126 -3.749374 5 O s 159 -3.567907 6 N s
14 -3.384917 1 C s 12 2.695362 1 C py
156 2.662972 6 N px 39 -2.488862 2 O s
Vector 106 Occ=0.000000D+00 E= 1.176837D+00
MO Center= -3.6D-01, 9.7D-01, -5.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.125019 4 C s 12 6.352800 1 C py
68 -6.274041 3 N s 39 6.188508 2 O s
184 -5.151931 7 N s 10 3.981422 1 C s
69 -3.639183 3 N px 130 -3.075967 5 O s
156 2.941368 6 N px 11 2.588834 1 C px
Vector 107 Occ=0.000000D+00 E= 1.220511D+00
MO Center= -3.4D-01, 1.5D+00, -9.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.185040 7 N s 10 -3.184887 1 C s
11 -2.453407 1 C px 12 -2.249600 1 C py
126 2.150349 5 O s 72 2.002359 3 N s
129 -1.589150 5 O pz 39 -1.507957 2 O s
70 1.301497 3 N py 159 -1.199848 6 N s
Vector 108 Occ=0.000000D+00 E= 1.221720D+00
MO Center= -1.4D-01, 1.1D+00, -2.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.159375 7 N s 10 -5.723491 1 C s
68 -4.529452 3 N s 11 -4.472853 1 C px
97 4.393159 4 C s 99 -3.127812 4 C py
159 -2.481130 6 N s 126 2.237561 5 O s
155 -2.110602 6 N s 12 -1.996836 1 C py
Vector 109 Occ=0.000000D+00 E= 1.243096D+00
MO Center= -7.0D-02, 5.7D-01, 9.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.515760 1 C s 188 -6.289473 7 N s
97 -5.000225 4 C s 159 4.266620 6 N s
14 3.295281 1 C s 184 -3.267508 7 N s
70 2.567068 3 N py 126 2.364743 5 O s
39 -2.160067 2 O s 161 -1.977482 6 N py
Vector 110 Occ=0.000000D+00 E= 1.272721D+00
MO Center= -1.8D-01, 3.9D-01, -3.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.412188 7 N s 11 -6.564506 1 C px
155 -4.098727 6 N s 39 -3.513338 2 O s
97 3.253857 4 C s 10 -3.090305 1 C s
70 2.904265 3 N py 188 2.502327 7 N s
68 -2.451364 3 N s 98 2.389578 4 C px
Vector 111 Occ=0.000000D+00 E= 1.296148D+00
MO Center= -3.5D-01, 2.8D-03, 2.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.602672 4 C s 10 -6.872092 1 C s
126 -6.476982 5 O s 159 -6.249987 6 N s
39 5.547068 2 O s 70 -5.361230 3 N py
184 -5.112255 7 N s 188 5.099076 7 N s
11 5.005598 1 C px 155 4.774193 6 N s
Vector 112 Occ=0.000000D+00 E= 1.310889D+00
MO Center= -3.3D-02, -3.9D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.214440 4 C s 12 8.619325 1 C py
39 7.480222 2 O s 10 4.422446 1 C s
70 3.567350 3 N py 157 3.581075 6 N py
68 -3.405482 3 N s 126 -3.024193 5 O s
99 2.963337 4 C py 188 -2.660487 7 N s
Vector 113 Occ=0.000000D+00 E= 1.346062D+00
MO Center= 5.0D-01, -8.7D-02, 5.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.906795 6 N s 184 9.735709 7 N s
10 7.612129 1 C s 157 7.345350 6 N py
188 -6.645626 7 N s 97 -6.384309 4 C s
126 5.691289 5 O s 12 -5.032039 1 C py
99 -4.069184 4 C py 186 3.781847 7 N py
Vector 114 Occ=0.000000D+00 E= 1.358122D+00
MO Center= -8.0D-02, -3.9D-01, 3.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.329831 7 N s 99 -3.711290 4 C py
126 3.514934 5 O s 68 -3.103055 3 N s
157 3.106377 6 N py 155 -2.961213 6 N s
39 -2.884000 2 O s 216 -1.788597 9 H s
11 -1.588057 1 C px 10 1.561615 1 C s
Vector 115 Occ=0.000000D+00 E= 1.392029D+00
MO Center= -4.5D-01, -7.3D-01, 2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.176764 1 C s 39 5.488288 2 O s
12 5.415654 1 C py 68 -4.699785 3 N s
159 3.574642 6 N s 126 -3.556385 5 O s
72 -3.278636 3 N s 188 -3.252359 7 N s
97 -3.112053 4 C s 70 3.045561 3 N py
Vector 116 Occ=0.000000D+00 E= 1.409259D+00
MO Center= -2.6D-01, 1.1D-01, 2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.760327 4 C s 99 7.854826 4 C py
126 -6.896129 5 O s 10 6.667404 1 C s
68 6.537697 3 N s 159 -4.300286 6 N s
155 4.086307 6 N s 184 -4.083447 7 N s
130 -3.996170 5 O s 101 3.569635 4 C s
Vector 117 Occ=0.000000D+00 E= 1.436878D+00
MO Center= -1.3D-01, 3.4D-01, -5.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.068082 4 C s 10 6.541373 1 C s
99 5.771856 4 C py 126 -5.650332 5 O s
155 4.478964 6 N s 226 -4.260923 10 H s
216 3.912779 9 H s 130 -3.640774 5 O s
69 3.533591 3 N px 184 -3.373291 7 N s
Vector 118 Occ=0.000000D+00 E= 1.471542D+00
MO Center= -2.4D-01, -1.1D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.873824 5 O s 99 8.302212 4 C py
155 8.279975 6 N s 98 -6.831136 4 C px
159 5.946875 6 N s 156 -5.841936 6 N px
184 -3.622279 7 N s 130 -3.436819 5 O s
97 -2.805591 4 C s 128 2.570506 5 O py
Vector 119 Occ=0.000000D+00 E= 1.483875D+00
MO Center= -1.5D-01, -7.8D-02, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.489263 1 C s 68 4.630807 3 N s
99 4.611422 4 C py 126 -3.853597 5 O s
188 -3.122406 7 N s 6 -2.345408 1 C s
24 -2.209207 1 C dxx 161 -2.209987 6 N py
72 2.129793 3 N s 43 -2.090796 2 O s
Vector 120 Occ=0.000000D+00 E= 1.515113D+00
MO Center= 2.2D-01, 5.9D-01, -3.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.143167 4 C s 184 6.561106 7 N s
126 6.027567 5 O s 99 -4.440763 4 C py
72 -4.349426 3 N s 93 -4.100691 4 C s
157 4.119737 6 N py 114 -3.674682 4 C dyy
12 -3.264625 1 C py 101 3.024754 4 C s
Vector 121 Occ=0.000000D+00 E= 1.537485D+00
MO Center= -1.3D-01, -5.3D-01, 5.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.013592 1 C s 97 7.422133 4 C s
68 -6.570967 3 N s 14 6.017935 1 C s
72 -5.834692 3 N s 6 -5.317197 1 C s
24 -5.298188 1 C dxx 70 -4.854795 3 N py
69 -4.239492 3 N px 39 3.844361 2 O s
Vector 122 Occ=0.000000D+00 E= 1.549372D+00
MO Center= -3.9D-03, 9.4D-01, 2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.641758 4 C s 10 7.259428 1 C s
72 -6.900313 3 N s 101 5.308104 4 C s
126 5.140067 5 O s 159 -5.133166 6 N s
93 -4.938439 4 C s 68 -4.631587 3 N s
111 -4.532789 4 C dxx 70 4.355918 3 N py
Vector 123 Occ=0.000000D+00 E= 1.576063D+00
MO Center= -1.8D-01, 1.9D-01, -1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.596179 4 C s 68 -7.299477 3 N s
99 -6.320834 4 C py 69 -5.719241 3 N px
126 5.722902 5 O s 188 5.154295 7 N s
159 -4.982965 6 N s 101 4.149666 4 C s
93 -4.057883 4 C s 215 -3.290197 9 H s
Vector 124 Occ=0.000000D+00 E= 1.604829D+00
MO Center= 2.9D-01, 3.3D-01, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.697129 4 C s 155 -9.701350 6 N s
99 -8.858187 4 C py 156 8.649781 6 N px
159 -7.125349 6 N s 188 6.876771 7 N s
126 6.552328 5 O s 68 -5.568194 3 N s
225 -5.486808 10 H s 98 5.301556 4 C px
Vector 125 Occ=0.000000D+00 E= 1.648654D+00
MO Center= 7.7D-02, 1.3D-01, 3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.308723 3 N s 155 -5.942170 6 N s
184 -4.676516 7 N s 69 4.442440 3 N px
156 3.488129 6 N px 215 2.956739 9 H s
11 2.924250 1 C px 64 -2.437861 3 N s
98 2.247642 4 C px 72 1.914699 3 N s
Vector 126 Occ=0.000000D+00 E= 1.656152D+00
MO Center= 2.1D-01, 2.2D-02, 3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.728045 7 N s 39 2.652005 2 O s
26 -2.086871 1 C dxz 68 1.847597 3 N s
200 -1.784524 7 N dxz 157 1.110900 6 N py
206 -1.063107 8 H s 187 0.935997 7 N pz
205 -0.883500 8 H s 11 -0.833395 1 C px
Vector 127 Occ=0.000000D+00 E= 1.723002D+00
MO Center= 4.2D-01, 4.3D-01, 1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.875996 7 N s 39 -2.465856 2 O s
155 2.105240 6 N s 11 -1.834806 1 C px
12 -1.843906 1 C py 156 -1.671614 6 N px
70 1.456676 3 N py 202 1.434658 7 N dyz
93 -1.425774 4 C s 173 1.297867 6 N dyz
Vector 128 Occ=0.000000D+00 E= 1.730995D+00
MO Center= -1.0D-01, 8.5D-01, 2.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.149298 3 N s 12 -5.815948 1 C py
69 5.781421 3 N px 10 -4.392349 1 C s
97 -3.925222 4 C s 72 3.745261 3 N s
184 3.432455 7 N s 156 -3.223125 6 N px
155 3.074098 6 N s 99 3.002271 4 C py
Vector 129 Occ=0.000000D+00 E= 1.807844D+00
MO Center= 1.8D-01, -7.0D-02, 1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.055162 4 C s 68 7.965175 3 N s
184 4.196873 7 N s 155 3.198858 6 N s
10 -2.908964 1 C s 157 2.517165 6 N py
69 2.447847 3 N px 159 2.449442 6 N s
99 2.308720 4 C py 98 -1.981344 4 C px
Vector 130 Occ=0.000000D+00 E= 1.848981D+00
MO Center= 1.6D-02, -7.9D-01, 1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.671031 1 C s 155 -2.707290 6 N s
97 2.656551 4 C s 12 2.609912 1 C py
70 2.244068 3 N py 185 1.976477 7 N px
68 -1.791550 3 N s 188 -1.665244 7 N s
98 1.651356 4 C px 184 -1.567978 7 N s
Vector 131 Occ=0.000000D+00 E= 1.867850D+00
MO Center= -4.4D-02, -3.7D-02, 1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.295739 7 N s 10 -7.928152 1 C s
159 -4.969865 6 N s 14 -4.935595 1 C s
101 4.648666 4 C s 11 -4.562306 1 C px
68 4.320611 3 N s 185 -4.063526 7 N px
188 3.852916 7 N s 70 3.804305 3 N py
Vector 132 Occ=0.000000D+00 E= 1.928609D+00
MO Center= 2.7D-01, -2.8D-01, 1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.430154 7 N s 155 -8.921442 6 N s
68 -7.199355 3 N s 157 5.220876 6 N py
186 5.001408 7 N py 159 4.495705 6 N s
97 4.147130 4 C s 188 -3.955201 7 N s
99 -3.624243 4 C py 10 -3.406477 1 C s
Vector 133 Occ=0.000000D+00 E= 1.960232D+00
MO Center= 2.5D-01, 3.2D-01, 4.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.404850 7 N s 68 7.145052 3 N s
12 -3.407462 1 C py 186 2.829952 7 N py
188 -2.435572 7 N s 157 2.336694 6 N py
180 -1.955252 7 N s 10 -1.781965 1 C s
27 -1.762652 1 C dyy 126 1.761818 5 O s
Vector 134 Occ=0.000000D+00 E= 1.978153D+00
MO Center= 2.1D-02, 1.8D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.578104 3 N s 155 6.861554 6 N s
184 3.729877 7 N s 27 -2.698940 1 C dyy
12 -2.662762 1 C py 159 -2.336174 6 N s
87 -2.119519 3 N dzz 215 -1.893666 9 H s
6 -1.779730 1 C s 114 -1.780885 4 C dyy
Vector 135 Occ=0.000000D+00 E= 2.000108D+00
MO Center= 1.7D-01, -2.6D-01, 3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.764474 7 N s 68 -5.568910 3 N s
155 -4.390828 6 N s 11 -4.238179 1 C px
185 -3.931548 7 N px 159 -3.583308 6 N s
156 3.501187 6 N px 98 2.802988 4 C px
188 2.611069 7 N s 97 2.575710 4 C s
Vector 136 Occ=0.000000D+00 E= 2.025276D+00
MO Center= 4.1D-01, 2.7D-01, 8.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.993838 6 N s 68 -11.321710 3 N s
159 -11.324081 6 N s 188 6.469290 7 N s
184 -6.255255 7 N s 101 4.308765 4 C s
72 4.117039 3 N s 225 -4.099649 10 H s
14 -3.858378 1 C s 160 3.860150 6 N px
Vector 137 Occ=0.000000D+00 E= 2.051227D+00
MO Center= -7.9D-02, -9.6D-01, -3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.713740 7 N s 155 -7.226443 6 N s
11 -4.383763 1 C px 185 -3.541436 7 N px
97 2.610141 4 C s 68 -2.250950 3 N s
28 1.904412 1 C dyz 98 1.913608 4 C px
156 1.814725 6 N px 24 -1.710322 1 C dxx
Vector 138 Occ=0.000000D+00 E= 2.140573D+00
MO Center= 3.0D-01, -2.4D-01, 1.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.959054 4 C py 184 3.648790 7 N s
10 -3.519661 1 C s 215 3.107839 9 H s
186 -2.814323 7 N py 11 -2.526000 1 C px
130 -2.531380 5 O s 201 -2.392347 7 N dyy
82 -2.344667 3 N dxx 157 -2.344848 6 N py
Vector 139 Occ=0.000000D+00 E= 2.149270D+00
MO Center= 2.9D-01, 4.2D-01, 1.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.569272 6 N s 188 -5.678725 7 N s
114 5.585582 4 C dyy 215 5.239939 9 H s
225 5.092947 10 H s 126 -4.154365 5 O s
82 -3.469010 3 N dxx 72 3.185548 3 N s
101 -3.076506 4 C s 112 -3.026762 4 C dxy
Vector 140 Occ=0.000000D+00 E= 2.187227D+00
MO Center= -1.9D-01, -1.1D+00, -3.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.567720 2 O s 205 -5.695562 8 H s
68 5.665455 3 N s 188 3.855466 7 N s
25 -3.632505 1 C dxy 40 -3.356798 2 O px
184 -3.319386 7 N s 64 -2.298518 3 N s
43 -2.223006 2 O s 72 -2.106724 3 N s
Vector 141 Occ=0.000000D+00 E= 2.222795D+00
MO Center= 1.2D-01, 1.8D-01, -8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.331313 7 N s 188 -7.445135 7 N s
155 -6.486531 6 N s 159 5.262783 6 N s
68 -5.006760 3 N s 101 -3.132344 4 C s
25 2.852345 1 C dxy 72 2.733324 3 N s
14 2.352970 1 C s 64 2.294365 3 N s
Vector 142 Occ=0.000000D+00 E= 2.235938D+00
MO Center= -1.8D-01, 1.2D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.101947 7 N s 205 4.033566 8 H s
159 -3.887073 6 N s 155 3.572146 6 N s
184 -3.466524 7 N s 39 -2.682474 2 O s
101 2.015169 4 C s 115 1.934069 4 C dyz
40 1.919640 2 O px 14 -1.548018 1 C s
Vector 143 Occ=0.000000D+00 E= 2.253562D+00
MO Center= 3.1D-01, -4.6D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.759405 7 N s 184 -6.687862 7 N s
215 4.242229 9 H s 14 -3.854755 1 C s
39 -3.862440 2 O s 12 -3.421935 1 C py
201 2.648622 7 N dyy 82 -2.635316 3 N dxx
43 -2.585046 2 O s 203 2.412965 7 N dzz
Vector 144 Occ=0.000000D+00 E= 2.282182D+00
MO Center= 3.6D-02, -6.7D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.949487 6 N s 184 3.317710 7 N s
114 -2.661547 4 C dyy 27 2.617818 1 C dyy
225 -2.574177 10 H s 215 2.381479 9 H s
24 -2.348568 1 C dxx 205 -2.317879 8 H s
39 2.268255 2 O s 70 -2.221668 3 N py
Vector 145 Occ=0.000000D+00 E= 2.379472D+00
MO Center= 3.3D-01, 4.4D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.025113 6 N s 188 -5.284421 7 N s
225 -5.285469 10 H s 155 -4.755487 6 N s
72 -4.044942 3 N s 169 3.951650 6 N dxx
112 3.825813 4 C dxy 215 3.720446 9 H s
151 3.577152 6 N s 39 -3.539428 2 O s
Vector 146 Occ=0.000000D+00 E= 2.526907D+00
MO Center= -1.4D-01, -1.1D+00, 2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.861950 2 O s 12 4.857781 1 C py
41 4.191005 2 O py 225 -3.977907 10 H s
27 -2.901139 1 C dyy 6 -2.753730 1 C s
157 2.595004 6 N py 11 2.581031 1 C px
24 -2.336794 1 C dxx 156 2.332813 6 N px
Vector 147 Occ=0.000000D+00 E= 2.586495D+00
MO Center= -3.4D-01, -1.2D+00, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.387750 1 C dxy 205 -3.036596 8 H s
159 -2.157682 6 N s 68 1.853121 3 N s
99 -1.785876 4 C py 188 1.644797 7 N s
69 1.596105 3 N px 215 1.599753 9 H s
126 1.474443 5 O s 10 -1.451081 1 C s
Vector 148 Occ=0.000000D+00 E= 2.661069D+00
MO Center= -1.5D-01, 1.4D+00, -2.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.652101 4 C dxy 159 -2.607282 6 N s
155 2.388078 6 N s 188 2.111983 7 N s
14 -1.812388 1 C s 141 1.655357 5 O dxy
172 -1.547863 6 N dyy 25 1.506043 1 C dxy
101 1.499266 4 C s 127 -1.491782 5 O px
Vector 149 Occ=0.000000D+00 E= 2.701952D+00
MO Center= -4.8D-01, 1.0D+00, 1.1D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.376142 5 O s 99 -6.204913 4 C py
128 -5.485559 5 O py 39 -4.893631 2 O s
12 -4.748030 1 C py 93 -3.890194 4 C s
114 -3.547001 4 C dyy 97 -3.298192 4 C s
155 -3.139913 6 N s 14 -3.086206 1 C s
Vector 150 Occ=0.000000D+00 E= 2.752213D+00
MO Center= -5.0D-01, -1.1D+00, 9.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.221394 5 O s 184 6.501493 7 N s
39 -4.198403 2 O s 99 -3.890734 4 C py
155 -3.384373 6 N s 10 -3.335659 1 C s
128 -2.977435 5 O py 93 -2.760732 4 C s
25 -2.615462 1 C dxy 11 -2.533788 1 C px
Vector 151 Occ=0.000000D+00 E= 2.894646D+00
MO Center= -6.6D-02, 2.6D-01, 7.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.436194 4 C pz 69 1.262216 3 N px
9 1.173213 1 C pz 92 -1.011482 4 C pz
73 1.002736 3 N px 215 0.962556 9 H s
216 0.884684 9 H s 5 -0.828233 1 C pz
10 -0.805379 1 C s 100 -0.759716 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.926227D+00
MO Center= -1.0D-01, -2.1D-01, -4.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.009961 7 N s 9 -1.452531 1 C pz
11 -1.272942 1 C px 96 1.233945 4 C pz
39 -1.181780 2 O s 5 0.982180 1 C pz
10 -0.926491 1 C s 126 0.829589 5 O s
92 -0.824110 4 C pz 43 0.759225 2 O s
Vector 153 Occ=0.000000D+00 E= 3.059005D+00
MO Center= -3.5D-01, 2.8D-01, -1.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.358745 9 H s 225 -4.150700 10 H s
69 3.994212 3 N px 156 3.589495 6 N px
159 -3.500057 6 N s 188 2.752212 7 N s
184 2.562722 7 N s 39 2.197490 2 O s
27 -1.833864 1 C dyy 72 1.824512 3 N s
Vector 154 Occ=0.000000D+00 E= 3.172204D+00
MO Center= -1.3D-01, 2.6D-03, -3.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.962694 2 O s 126 5.725244 5 O s
184 -3.214642 7 N s 43 -3.061193 2 O s
130 -2.063403 5 O s 159 1.851929 6 N s
225 1.761188 10 H s 53 -1.689859 2 O dxx
58 -1.636496 2 O dzz 10 1.578860 1 C s
Vector 155 Occ=0.000000D+00 E= 3.232244D+00
MO Center= -3.0D-01, 1.5D+00, -2.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.474902 5 O s 184 5.834907 7 N s
39 -5.456786 2 O s 99 -5.401159 4 C py
155 -4.852684 6 N s 157 2.800958 6 N py
143 -2.742053 5 O dyy 145 -2.734178 5 O dzz
140 -2.601493 5 O dxx 122 -2.434293 5 O s
Vector 156 Occ=0.000000D+00 E= 3.256585D+00
MO Center= -1.7D-01, -5.3D-01, -3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.809875 2 O s 69 -2.892252 3 N px
159 -2.882307 6 N s 114 2.670119 4 C dyy
156 2.563285 6 N px 12 2.494774 1 C py
112 -2.480734 4 C dxy 225 -2.356286 10 H s
72 -2.321845 3 N s 188 2.117263 7 N s
Vector 157 Occ=0.000000D+00 E= 3.277953D+00
MO Center= -4.9D-02, 2.3D-01, -1.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.107198 1 C s 184 -2.062993 7 N s
107 1.270031 4 C dxz 39 -1.184843 2 O s
20 -1.090712 1 C dxz 11 1.050877 1 C px
159 1.018347 6 N s 188 -0.970711 7 N s
113 -0.842489 4 C dxz 156 -0.768276 6 N px
Vector 158 Occ=0.000000D+00 E= 3.304660D+00
MO Center= -1.3D-01, 4.6D-02, 6.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.563153 2 O s 184 1.461453 7 N s
188 1.291934 7 N s 68 -1.165492 3 N s
97 1.139147 4 C s 22 1.131365 1 C dyz
43 -1.057184 2 O s 11 -1.025761 1 C px
107 1.005425 4 C dxz 10 -0.886367 1 C s
Vector 159 Occ=0.000000D+00 E= 3.363250D+00
MO Center= -1.3D-01, -1.7D-01, 1.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.719995 1 C s 39 -1.727091 2 O s
97 -1.209972 4 C s 20 -1.114646 1 C dxz
26 1.077167 1 C dxz 205 1.034530 8 H s
215 0.980355 9 H s 126 -0.896995 5 O s
216 0.901000 9 H s 113 0.854072 4 C dxz
Vector 160 Occ=0.000000D+00 E= 3.380946D+00
MO Center= -3.2D-01, 1.7D-01, 1.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.831453 4 C s 10 -3.146505 1 C s
68 -2.489740 3 N s 155 -2.441996 6 N s
99 -2.267686 4 C py 184 2.094534 7 N s
95 1.494470 4 C py 11 -1.407910 1 C px
130 1.357271 5 O s 74 -1.307377 3 N py
Vector 161 Occ=0.000000D+00 E= 3.404284D+00
MO Center= -6.9D-02, -7.8D-02, -5.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.651542 3 N s 97 -4.079892 4 C s
10 -3.991247 1 C s 39 -2.376330 2 O s
12 -2.284273 1 C py 69 2.049651 3 N px
159 1.800403 6 N s 225 1.727167 10 H s
156 -1.718199 6 N px 155 1.593445 6 N s
Vector 162 Occ=0.000000D+00 E= 3.443094D+00
MO Center= -6.9D-02, 1.6D-01, -1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.332567 6 N s 184 -3.427457 7 N s
68 2.774140 3 N s 25 2.303143 1 C dxy
126 -2.244224 5 O s 98 -2.204076 4 C px
156 -2.214950 6 N px 99 2.179818 4 C py
97 -2.069901 4 C s 11 1.888517 1 C px
Vector 163 Occ=0.000000D+00 E= 3.470374D+00
MO Center= -7.5D-02, 2.2D-01, 2.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.896794 7 N s 155 -2.665507 6 N s
126 2.426800 5 O s 98 1.888947 4 C px
10 -1.863502 1 C s 12 -1.700530 1 C py
68 1.701405 3 N s 112 -1.576553 4 C dxy
39 -1.360092 2 O s 114 -1.208612 4 C dyy
Vector 164 Occ=0.000000D+00 E= 3.536456D+00
MO Center= -1.0D-01, 4.1D-01, -9.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.761772 3 N s 94 2.333027 4 C px
155 -1.840787 6 N s 99 1.749966 4 C py
98 1.707460 4 C px 70 1.671121 3 N py
225 1.582273 10 H s 97 -1.530888 4 C s
25 1.479755 1 C dxy 112 -1.477991 4 C dxy
Vector 165 Occ=0.000000D+00 E= 3.554983D+00
MO Center= 8.4D-02, -2.5D-01, 8.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.495586 1 C s 68 -4.061493 3 N s
69 -3.186752 3 N px 72 -2.769544 3 N s
25 -2.236517 1 C dxy 159 2.235496 6 N s
70 2.150802 3 N py 126 1.969288 5 O s
12 1.930718 1 C py 155 -1.802523 6 N s
Vector 166 Occ=0.000000D+00 E= 3.579672D+00
MO Center= -1.4D-01, 1.7D-01, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.327994 4 C s 155 -2.807282 6 N s
99 -2.672738 4 C py 70 -2.626813 3 N py
10 -2.334629 1 C s 215 -2.317022 9 H s
112 2.169164 4 C dxy 72 -2.141191 3 N s
126 2.146748 5 O s 39 -2.062957 2 O s
Vector 167 Occ=0.000000D+00 E= 3.648116D+00
MO Center= 6.0D-02, -8.0D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.772617 7 N s 39 5.248963 2 O s
159 3.884352 6 N s 155 3.764696 6 N s
126 -3.513954 5 O s 188 -3.486575 7 N s
185 2.834392 7 N px 41 2.555975 2 O py
101 -2.505891 4 C s 7 2.466284 1 C px
Vector 168 Occ=0.000000D+00 E= 3.671035D+00
MO Center= 3.7D-02, 3.4D-01, -4.5D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.794212 5 O s 10 2.760659 1 C s
215 -1.706924 9 H s 95 1.610611 4 C py
39 -1.415565 2 O s 188 -1.396817 7 N s
72 -1.279420 3 N s 114 1.233916 4 C dyy
99 1.177988 4 C py 159 1.122607 6 N s
Vector 169 Occ=0.000000D+00 E= 3.687489D+00
MO Center= 3.7D-01, 1.5D-01, -1.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.515962 1 C s 39 -2.439548 2 O s
97 1.694327 4 C s 68 1.623294 3 N s
8 -1.484743 1 C py 112 -1.441662 4 C dxy
126 -1.396167 5 O s 24 -1.047975 1 C dxx
184 1.022661 7 N s 6 -1.010313 1 C s
Vector 170 Occ=0.000000D+00 E= 3.764598D+00
MO Center= -1.2D-01, -1.2D-02, 9.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.688766 4 C s 10 2.454143 1 C s
68 -2.121308 3 N s 155 -1.895963 6 N s
99 -1.883177 4 C py 126 1.838608 5 O s
156 1.815203 6 N px 225 -1.373571 10 H s
159 -1.314703 6 N s 69 -1.174087 3 N px
Vector 171 Occ=0.000000D+00 E= 3.793423D+00
MO Center= -1.0D+00, -1.9D+00, 3.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.125513 5 O s 159 -1.965301 6 N s
12 -1.757232 1 C py 184 1.744477 7 N s
155 -1.727434 6 N s 188 1.639571 7 N s
10 -1.540731 1 C s 39 -1.342897 2 O s
99 -1.279188 4 C py 25 1.242730 1 C dxy
Vector 172 Occ=0.000000D+00 E= 3.846512D+00
MO Center= -4.5D-01, -1.3D-01, 2.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.364172 3 N s 99 3.517442 4 C py
69 3.189070 3 N px 97 -3.022272 4 C s
10 -2.979141 1 C s 126 -2.957458 5 O s
155 2.884625 6 N s 72 2.754642 3 N s
12 -2.518218 1 C py 156 -1.961677 6 N px
Vector 173 Occ=0.000000D+00 E= 3.905499D+00
MO Center= 3.0D-01, 7.1D-01, -9.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.450316 4 C s 184 2.994773 7 N s
112 -2.309675 4 C dxy 226 -2.020446 10 H s
157 1.884360 6 N py 188 1.877261 7 N s
93 -1.773193 4 C s 111 -1.645416 4 C dxx
160 1.639565 6 N px 70 1.487591 3 N py
Vector 174 Occ=0.000000D+00 E= 3.947256D+00
MO Center= 1.0D+00, -2.2D-01, 4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.796264 7 N s 183 -1.122050 7 N pz
39 -0.959270 2 O s 155 -0.962487 6 N s
188 0.955685 7 N s 11 -0.914125 1 C px
179 0.899049 7 N pz 101 0.746733 4 C s
68 -0.703285 3 N s 97 0.660713 4 C s
Vector 175 Occ=0.000000D+00 E= 3.992983D+00
MO Center= -5.7D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.153789 3 N s 155 3.567076 6 N s
99 3.295103 4 C py 184 -3.217310 7 N s
126 -2.687980 5 O s 97 -2.520362 4 C s
69 2.434173 3 N px 11 1.989960 1 C px
188 -1.663083 7 N s 72 1.580958 3 N s
Vector 176 Occ=0.000000D+00 E= 4.055352D+00
MO Center= -2.6D-01, -8.2D-02, 9.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.929442 3 N s 25 1.782318 1 C dxy
39 -1.723911 2 O s 69 1.417052 3 N px
216 1.301618 9 H s 12 -1.264943 1 C py
226 -1.139700 10 H s 73 1.123744 3 N px
72 0.925685 3 N s 160 0.734309 6 N px
Vector 177 Occ=0.000000D+00 E= 4.074812D+00
MO Center= -3.0D-01, -4.9D-02, -8.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.193753 1 C s 25 1.488756 1 C dxy
97 1.415788 4 C s 70 -1.270446 3 N py
72 -1.273123 3 N s 215 -1.256032 9 H s
39 -1.115611 2 O s 69 -1.068102 3 N px
67 -0.994566 3 N pz 99 -0.942017 4 C py
Vector 178 Occ=0.000000D+00 E= 4.095859D+00
MO Center= 8.4D-01, 8.4D-02, 2.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.353043 1 C dxy 39 -1.303991 2 O s
157 1.071287 6 N py 154 -0.997079 6 N pz
184 0.990853 7 N s 158 0.893915 6 N pz
159 0.809593 6 N s 98 -0.803273 4 C px
27 0.770838 1 C dyy 150 0.764253 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.137290D+00
MO Center= 1.1D-01, 2.8D-01, -3.0D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.414347 3 N s 98 -2.593132 4 C px
155 2.525629 6 N s 12 -2.281349 1 C py
126 -2.067078 5 O s 156 -2.030478 6 N px
159 2.012755 6 N s 99 1.953579 4 C py
157 1.951556 6 N py 69 1.856026 3 N px
Vector 180 Occ=0.000000D+00 E= 4.174875D+00
MO Center= -6.6D-01, -1.5D+00, 1.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.739592 4 C s 72 2.665994 3 N s
184 -1.753175 7 N s 101 -1.576667 4 C s
206 1.444152 8 H s 225 1.349137 10 H s
39 -1.249996 2 O s 111 1.217581 4 C dxx
99 1.185041 4 C py 68 1.150892 3 N s
Vector 181 Occ=0.000000D+00 E= 4.229330D+00
MO Center= -1.1D+00, -5.1D-01, 1.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.664690 1 C s 27 2.034760 1 C dyy
184 -1.896312 7 N s 12 1.765756 1 C py
70 1.757067 3 N py 159 1.550547 6 N s
126 -1.475402 5 O s 68 -1.433070 3 N s
83 1.400770 3 N dxy 157 -1.380421 6 N py
Vector 182 Occ=0.000000D+00 E= 4.233377D+00
MO Center= 4.7D-01, -9.5D-03, 3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.112766 6 N s 68 3.958037 3 N s
99 2.726541 4 C py 114 -2.458424 4 C dyy
156 -2.432174 6 N px 226 1.937227 10 H s
69 1.797960 3 N px 95 1.740198 4 C py
93 -1.701108 4 C s 70 1.680505 3 N py
Vector 183 Occ=0.000000D+00 E= 4.305529D+00
MO Center= 5.4D-01, 6.6D-01, -2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.516009 4 C s 68 -4.924995 3 N s
156 3.512527 6 N px 69 -3.400920 3 N px
155 -2.972882 6 N s 99 -2.606988 4 C py
114 2.514800 4 C dyy 112 -2.190587 4 C dxy
10 2.041484 1 C s 184 -1.690399 7 N s
Vector 184 Occ=0.000000D+00 E= 4.868786D+00
MO Center= 2.5D-01, 4.0D-02, 1.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.477177 7 N s 80 1.284889 3 N dyz
167 1.030231 6 N dyz 86 -0.871421 3 N dyz
173 -0.843720 6 N dyz 11 -0.837730 1 C px
196 0.816229 7 N dyz 202 -0.730528 7 N dyz
70 0.645503 3 N py 97 0.611363 4 C s
Vector 185 Occ=0.000000D+00 E= 4.902933D+00
MO Center= 9.8D-01, -2.9D-01, 3.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.265967 1 C s 184 -2.038803 7 N s
10 -1.794218 1 C s 24 1.737237 1 C dxx
27 1.498164 1 C dyy 181 1.383676 7 N px
185 1.278818 7 N px 68 1.203999 3 N s
97 -1.146911 4 C s 198 -1.149733 7 N dxx
Vector 186 Occ=0.000000D+00 E= 4.908943D+00
MO Center= 9.8D-01, -1.1D-01, 2.2D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.521533 1 C s 184 -2.189344 7 N s
24 1.809066 1 C dxx 27 1.723763 1 C dyy
181 1.485170 7 N px 185 1.406939 7 N px
10 -1.395359 1 C s 43 1.270195 2 O s
198 -1.243538 7 N dxx 7 1.104258 1 C px
Vector 187 Occ=0.000000D+00 E= 4.941975D+00
MO Center= 1.6D-01, -4.1D-02, 1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.206592 1 C s 97 -2.906089 4 C s
184 -2.753534 7 N s 155 2.022706 6 N s
93 1.546162 4 C s 66 -1.423982 3 N py
95 -1.285015 4 C py 83 -1.273339 3 N dxy
6 -0.980154 1 C s 186 -0.902345 7 N py
Vector 188 Occ=0.000000D+00 E= 4.957431D+00
MO Center= 9.6D-01, -5.7D-01, 1.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.414133 7 N dyz 194 -1.167284 7 N dxz
97 1.064867 4 C s 202 -1.002940 7 N dyz
155 -0.918361 6 N s 10 -0.880861 1 C s
200 0.859709 7 N dxz 184 0.744424 7 N s
28 0.586868 1 C dyz 68 -0.488583 3 N s
Vector 189 Occ=0.000000D+00 E= 4.998434D+00
MO Center= 2.5D-01, 3.5D-01, 5.3D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.416341 4 C s 167 1.255965 6 N dyz
80 -1.140430 3 N dyz 86 1.032202 3 N dyz
155 -1.022099 6 N s 70 -1.016235 3 N py
173 -1.017327 6 N dyz 68 -0.988674 3 N s
184 0.978133 7 N s 10 -0.962737 1 C s
Vector 190 Occ=0.000000D+00 E= 5.047238D+00
MO Center= -5.9D-01, -1.0D-01, 1.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.730928 7 N s 68 2.025080 3 N s
78 1.611566 3 N dxz 84 -1.479120 3 N dxz
69 1.432389 3 N px 10 -1.315027 1 C s
157 0.872471 6 N py 12 -0.835950 1 C py
27 -0.716654 1 C dyy 97 -0.663263 4 C s
Vector 191 Occ=0.000000D+00 E= 5.069887D+00
MO Center= 5.8D-01, 9.0D-02, 8.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.858758 7 N s 97 -1.441142 4 C s
68 1.355542 3 N s 10 -1.304361 1 C s
171 -1.129804 6 N dxz 165 1.120592 6 N dxz
194 -1.007345 7 N dxz 200 0.952746 7 N dxz
215 -0.828483 9 H s 65 -0.731337 3 N px
Vector 192 Occ=0.000000D+00 E= 5.081645D+00
MO Center= 2.3D-01, 3.7D-01, 9.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.601517 3 N s 184 2.735436 7 N s
97 -2.084924 4 C s 157 1.998284 6 N py
188 -1.942847 7 N s 159 1.808906 6 N s
186 1.642733 7 N py 10 -1.625644 1 C s
126 1.360821 5 O s 155 -1.331429 6 N s
Vector 193 Occ=0.000000D+00 E= 5.105853D+00
MO Center= 1.7D-01, -2.9D-01, -8.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.108718 6 N s 10 2.013358 1 C s
184 -1.996397 7 N s 188 -1.864141 7 N s
68 -1.773548 3 N s 159 1.600701 6 N s
185 1.409438 7 N px 215 1.292450 9 H s
97 1.111368 4 C s 25 1.099052 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.127483D+00
MO Center= -3.7D-01, -8.5D-01, -2.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.451915 3 N s 69 1.620063 3 N px
215 1.270203 9 H s 99 1.262748 4 C py
64 -1.218221 3 N s 184 -1.144510 7 N s
82 -1.108030 3 N dxx 12 -1.040578 1 C py
6 -0.936268 1 C s 87 -0.899690 3 N dzz
Vector 195 Occ=0.000000D+00 E= 5.143186D+00
MO Center= 6.6D-01, 1.3D-01, 9.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.432045 6 N s 170 -2.012999 6 N dxy
157 1.661678 6 N py 156 -1.571797 6 N px
68 -1.524902 3 N s 98 -1.476025 4 C px
14 -1.444805 1 C s 126 1.432489 5 O s
93 -1.407781 4 C s 101 1.328533 4 C s
Vector 196 Occ=0.000000D+00 E= 5.203426D+00
MO Center= -4.1D-01, 2.1D+00, -2.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.490547 5 O pz 121 -1.205513 5 O pz
129 -0.881191 5 O pz 10 0.592755 1 C s
133 0.507231 5 O pz 104 -0.471420 4 C pz
171 0.470966 6 N dxz 84 -0.461710 3 N dxz
78 0.413430 3 N dxz 165 -0.375735 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.235580D+00
MO Center= -1.7D-02, 2.1D-01, 1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.064333 7 N s 83 -2.488498 3 N dxy
170 -1.858981 6 N dxy 99 -1.835721 4 C py
126 1.838121 5 O s 77 1.436743 3 N dxy
185 -1.217384 7 N px 12 -1.148182 1 C py
6 -1.141033 1 C s 157 1.120624 6 N py
Vector 198 Occ=0.000000D+00 E= 5.271077D+00
MO Center= 5.0D-01, -1.8D-01, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.709938 6 N s 184 -5.570137 7 N s
159 -3.509231 6 N s 188 2.621794 7 N s
186 -2.604036 7 N py 12 2.309957 1 C py
99 1.752532 4 C py 39 1.692926 2 O s
199 1.638080 7 N dxy 68 1.590566 3 N s
Vector 199 Occ=0.000000D+00 E= 5.288877D+00
MO Center= -6.6D-02, -4.0D-01, 8.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.261774 7 N s 155 -3.537508 6 N s
185 -1.621698 7 N px 188 1.469984 7 N s
97 1.403872 4 C s 11 -1.374601 1 C px
126 1.366352 5 O s 98 1.323420 4 C px
68 1.303869 3 N s 159 -1.225805 6 N s
Vector 200 Occ=0.000000D+00 E= 5.326399D+00
MO Center= 1.0D+00, 1.5D-01, 9.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.739538 6 N s 99 1.701533 4 C py
101 1.576679 4 C s 188 1.449343 7 N s
11 -1.439747 1 C px 97 1.258214 4 C s
186 -1.249048 7 N py 14 -1.184503 1 C s
130 -1.164644 5 O s 93 -1.137168 4 C s
Vector 201 Occ=0.000000D+00 E= 5.383316D+00
MO Center= -2.7D-01, 1.0D+00, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.373583 7 N s 10 2.195350 1 C s
159 1.807397 6 N s 14 1.750656 1 C s
11 1.483156 1 C px 101 -1.388522 4 C s
70 -1.342338 3 N py 97 -1.239971 4 C s
83 -1.178879 3 N dxy 98 -1.176778 4 C px
Vector 202 Occ=0.000000D+00 E= 5.580314D+00
MO Center= 9.4D-01, -4.3D-01, 2.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.180049 7 N s 155 -3.529536 6 N s
159 2.937397 6 N s 188 -2.660240 7 N s
25 2.157475 1 C dxy 101 -2.027822 4 C s
180 -1.968935 7 N s 97 -1.865547 4 C s
203 -1.554574 7 N dzz 225 1.542578 10 H s
Vector 203 Occ=0.000000D+00 E= 5.719000D+00
MO Center= 2.1D-01, 2.2D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.682638 9 H s 72 2.460336 3 N s
112 -2.005402 4 C dxy 184 1.783041 7 N s
152 1.772120 6 N px 10 -1.682640 1 C s
225 -1.547068 10 H s 159 -1.517456 6 N s
69 1.507643 3 N px 65 1.460524 3 N px
Vector 204 Occ=0.000000D+00 E= 5.774488D+00
MO Center= 1.4D-01, 2.7D-01, -1.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.364390 7 N s 159 2.227615 6 N s
98 -1.788768 4 C px 114 1.657481 4 C dyy
156 -1.630100 6 N px 126 -1.590077 5 O s
97 -1.546876 4 C s 112 1.510069 4 C dxy
83 -1.430191 3 N dxy 225 1.383894 10 H s
Vector 205 Occ=0.000000D+00 E= 5.809078D+00
MO Center= -1.1D-01, -1.6D+00, 4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.473414 7 N s 27 -1.656072 1 C dyy
159 -1.502037 6 N s 11 -1.320033 1 C px
205 -1.252256 8 H s 12 -1.225404 1 C py
25 -1.175219 1 C dxy 36 -1.096658 2 O px
101 1.066935 4 C s 53 0.931978 2 O dxx
Vector 206 Occ=0.000000D+00 E= 5.890886D+00
MO Center= -2.5D-01, -9.7D-02, -6.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.229541 6 N s 112 2.176345 4 C dxy
184 -1.921697 7 N s 11 1.503329 1 C px
7 1.361010 1 C px 25 1.357284 1 C dxy
82 1.326955 3 N dxx 27 -1.299915 1 C dyy
114 -1.290135 4 C dyy 188 -1.249722 7 N s
Vector 207 Occ=0.000000D+00 E= 5.977132D+00
MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.672688 3 N s 225 3.209692 10 H s
155 -2.830550 6 N s 215 -2.752742 9 H s
170 -2.351354 6 N dxy 82 1.683872 3 N dxx
159 1.610880 6 N s 156 -1.545234 6 N px
226 1.503860 10 H s 160 -1.460065 6 N px
Vector 208 Occ=0.000000D+00 E= 6.249733D+00
MO Center= -3.0D-01, -1.7D+00, -8.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.278322 3 N s 155 2.011437 6 N s
27 -1.828839 1 C dyy 37 1.502186 2 O py
8 1.494277 1 C py 36 1.318387 2 O px
25 -1.308776 1 C dxy 170 1.050069 6 N dxy
7 1.041767 1 C px 114 -0.985149 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.578262D+00
MO Center= -3.7D-01, 1.8D+00, -2.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.248355 4 C dyy 95 2.770479 4 C py
124 2.334748 5 O py 112 -2.317399 4 C dxy
93 2.110028 4 C s 143 -1.636660 5 O dyy
155 -1.613650 6 N s 126 -1.582533 5 O s
128 1.395512 5 O py 159 1.228857 6 N s
Vector 210 Occ=0.000000D+00 E= 6.840739D+00
MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.866688 5 O dxz 142 -0.973756 5 O dxz
138 0.597830 5 O dyz 113 0.491443 4 C dxz
144 -0.312042 5 O dyz 86 0.221193 3 N dyz
171 0.166948 6 N dxz 173 -0.165025 6 N dyz
158 -0.145425 6 N pz 115 0.142722 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.900723D+00
MO Center= -4.9D-01, 1.7D+00, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.130930 4 C dxy 114 -1.102606 4 C dyy
126 0.919701 5 O s 139 -0.850965 5 O dzz
134 0.824297 5 O dxx 95 -0.757811 4 C py
99 -0.758608 4 C py 188 0.760030 7 N s
159 -0.749193 6 N s 135 0.608234 5 O dxy
Vector 212 Occ=0.000000D+00 E= 6.919635D+00
MO Center= -4.6D-01, -1.6D+00, -4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.992580 1 C dxy 47 -0.786976 2 O dxx
49 -0.789533 2 O dxz 52 0.789936 2 O dzz
24 -0.687032 1 C dxx 184 -0.600646 7 N s
27 0.584971 1 C dyy 58 -0.566015 2 O dzz
85 0.568606 3 N dyy 70 -0.539763 3 N py
Vector 213 Occ=0.000000D+00 E= 6.963005D+00
MO Center= -4.7D-01, -2.2D+00, -5.1D-02, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.927108 2 O dyz 184 -1.425444 7 N s
57 -1.326663 2 O dyz 68 0.793787 3 N s
11 0.680719 1 C px 28 -0.652214 1 C dyz
97 -0.524358 4 C s 42 -0.468414 2 O pz
27 0.405624 1 C dyy 39 -0.380399 2 O s
Vector 214 Occ=0.000000D+00 E= 7.082038D+00
MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.912372 5 O dyz 144 -1.416466 5 O dyz
115 -0.981023 4 C dyz 136 -0.601102 5 O dxz
129 0.531256 5 O pz 142 0.447010 5 O dxz
113 0.358328 4 C dxz 84 -0.293871 3 N dxz
171 0.258828 6 N dxz 215 0.246434 9 H s
Vector 215 Occ=0.000000D+00 E= 7.132134D+00
MO Center= -4.7D-01, -2.3D+00, -4.7D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.175068 2 O s 25 -1.635239 1 C dxy
205 -1.411608 8 H s 49 1.347446 2 O dxz
24 -1.245017 1 C dxx 40 -1.223200 2 O px
48 1.140216 2 O dxy 55 -1.002404 2 O dxz
41 0.979448 2 O py 54 -0.979465 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.277524D+00
MO Center= -4.8D-01, -4.3D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.470159 2 O s 126 3.333703 5 O s
114 -1.616048 4 C dyy 128 -1.586919 5 O py
27 -1.493601 1 C dyy 159 -1.333456 6 N s
48 -1.243034 2 O dxy 54 1.245583 2 O dxy
6 -1.228445 1 C s 41 1.230441 2 O py
Vector 217 Occ=0.000000D+00 E= 7.302065D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.284028 4 C dxy 135 -1.703903 5 O dxy
141 1.626547 5 O dxy 184 -1.116311 7 N s
127 -1.056999 5 O px 159 0.965475 6 N s
114 0.945285 4 C dyy 111 -0.659783 4 C dxx
64 -0.651517 3 N s 39 -0.615258 2 O s
Vector 218 Occ=0.000000D+00 E= 7.367757D+00
MO Center= -4.9D-01, 2.6D-02, -3.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.480629 5 O s 39 -4.459591 2 O s
99 -2.679419 4 C py 128 -2.290798 5 O py
114 -2.134625 4 C dyy 184 2.142232 7 N s
159 -1.832334 6 N s 12 -1.737616 1 C py
111 -1.621052 4 C dxx 101 1.590451 4 C s
Vector 219 Occ=0.000000D+00 E= 7.420793D+00
MO Center= -4.7D-01, -1.8D+00, -5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.309332 5 O s 39 -2.982009 2 O s
12 -2.736649 1 C py 41 -2.263663 2 O py
27 1.533029 1 C dyy 99 -1.522604 4 C py
114 -1.495772 4 C dyy 128 -1.389684 5 O py
40 -1.365603 2 O px 6 1.316631 1 C s
Vector 220 Occ=0.000000D+00 E= 8.779678D+00
MO Center= -5.5D-02, -8.6D-01, 8.3D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.039063 1 C s 6 5.533004 1 C s
97 3.329006 4 C s 18 -3.090542 1 C dxx
23 -3.096329 1 C dzz 21 -3.063575 1 C dyy
27 -3.033798 1 C dyy 24 -2.971321 1 C dxx
29 -2.910571 1 C dzz 72 -2.099638 3 N s
Vector 221 Occ=0.000000D+00 E= 8.863671D+00
MO Center= -1.3D-01, 1.1D+00, -7.0D-03, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.036306 4 C s 93 5.469676 4 C s
159 -3.693546 6 N s 114 -3.199055 4 C dyy
108 -3.063462 4 C dyy 188 3.066677 7 N s
110 -3.032959 4 C dzz 105 -3.005911 4 C dxx
116 -2.851843 4 C dzz 111 -2.831845 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272783D+01
MO Center= 1.1D+00, -1.0D-01, 1.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.927684 7 N s 155 -5.994191 6 N s
188 -4.964159 7 N s 180 4.757249 7 N s
159 4.351207 6 N s 151 -3.957256 6 N s
14 2.768881 1 C s 101 -2.482663 4 C s
192 -2.427660 7 N dxx 197 -2.436200 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.279990D+01
MO Center= -8.7D-01, 2.6D-02, 2.5D-02, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.725793 3 N s 64 6.453984 3 N s
81 -3.269261 3 N dzz 79 -3.228664 3 N dyy
76 -3.203889 3 N dxx 82 -2.987250 3 N dxx
85 -2.920009 3 N dyy 87 -2.807780 3 N dzz
72 -1.930290 3 N s 60 -1.883009 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287164D+01
MO Center= 1.2D+00, 7.1D-02, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.181518 6 N s 155 4.959424 6 N s
180 4.761235 7 N s 184 4.121761 7 N s
166 -2.502176 6 N dyy 168 -2.459723 6 N dzz
163 -2.421304 6 N dxx 195 -2.209750 7 N dyy
172 -2.126795 6 N dyy 197 -2.136824 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.766307D+01
MO Center= -4.7D-01, -1.9D+00, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.307390 2 O s 39 6.118837 2 O s
50 -3.166876 2 O dyy 47 -3.148144 2 O dxx
52 -3.161337 2 O dzz 53 -2.645375 2 O dxx
56 -2.644958 2 O dyy 58 -2.636601 2 O dzz
122 2.496834 5 O s 43 -2.351348 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777068D+01
MO Center= -5.0D-01, 1.9D+00, -3.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.862356 5 O s 122 7.074927 5 O s
137 -3.171280 5 O dyy 134 -3.153235 5 O dxx
139 -3.158575 5 O dzz 39 -2.771702 2 O s
140 -2.785373 5 O dxx 145 -2.782940 5 O dzz
99 -2.714320 4 C py 143 -2.655820 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.575155D+01
MO Center= -1.0D-01, 8.8D-01, -3.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.595680 4 C s 93 4.799950 4 C s
159 -4.380735 6 N s 89 -4.267176 4 C s
188 3.729941 7 N s 10 -3.399384 1 C s
111 -3.184424 4 C dxx 114 -3.164505 4 C dyy
116 -3.155492 4 C dzz 110 -2.692109 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.581160D+01
MO Center= -6.0D-02, -7.3D-01, 8.2D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.021937 1 C s 97 5.365156 4 C s
6 4.919154 1 C s 2 -4.276795 1 C s
29 -3.172145 1 C dzz 27 -3.026566 1 C dyy
24 -2.983516 1 C dxx 23 -2.698300 1 C dzz
18 -2.595485 1 C dxx 21 -2.573586 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.019838D+01
MO Center= 8.3D-01, -2.7D-01, 2.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.635728 7 N s 180 4.133117 7 N s
188 -3.633288 7 N s 176 -3.430441 7 N s
68 3.159272 3 N s 155 3.080290 6 N s
151 2.671656 6 N s 147 -2.134599 6 N s
201 -2.117330 7 N dyy 203 -2.059743 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.117975D+01
MO Center= 9.4D-01, 7.0D-02, 1.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.168319 6 N s 184 -7.031384 7 N s
188 5.606878 7 N s 159 -4.909219 6 N s
68 3.740910 3 N s 147 -3.210777 6 N s
151 3.109695 6 N s 101 3.063090 4 C s
14 -2.863561 1 C s 180 -2.866347 7 N s
Vector 231 Occ=0.000000D+00 E= 5.127305D+01
MO Center= -3.3D-01, 1.9D-01, 2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.165543 3 N s 155 -4.201883 6 N s
64 4.142272 3 N s 60 -3.839876 3 N s
159 3.039145 6 N s 82 -2.851107 3 N dxx
72 -2.766294 3 N s 85 -2.687963 3 N dyy
151 -2.557466 6 N s 87 -2.535779 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.701404D+01
MO Center= -4.9D-01, 2.5D-01, -4.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.429206 5 O s 39 3.895960 2 O s
122 3.790817 5 O s 35 3.573551 2 O s
118 -3.217299 5 O s 31 -2.911283 2 O s
117 2.014626 5 O s 140 -1.885554 5 O dxx
145 -1.890270 5 O dzz 143 -1.843936 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.733700D+01
MO Center= -4.9D-01, -2.3D-01, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.916875 5 O s 39 5.389754 2 O s
35 3.815158 2 O s 122 -3.301608 5 O s
31 -3.241925 2 O s 118 2.924404 5 O s
184 -2.589347 7 N s 99 2.327014 4 C py
155 2.194676 6 N s 30 2.020147 2 O s
center of mass
--------------
x = 0.02216433 y = 0.02202752 z = -0.00552088
moments of inertia (a.u.)
------------------
809.841409724770 -6.875919980046 -2.064411577501
-6.875919980046 239.099944480082 3.357870868789
-2.064411577501 3.357870868789 1046.783026398567
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.818659 -0.409330 -0.409330 0.000000
1 0 1 0 -0.925303 -0.462652 -0.462652 0.000000
1 0 0 1 0.238826 0.119413 0.119413 -0.000000
2 2 0 0 -23.592573 -79.478021 -79.478021 135.363469
2 1 1 0 8.251338 -2.465780 -2.465780 13.182897
2 1 0 1 -0.663301 -0.586176 -0.586176 0.509052
2 0 2 0 -36.545302 -227.075155 -227.075155 417.605007
2 0 1 1 -1.596196 1.024092 1.024092 -3.644379
2 0 0 2 -29.736001 -15.340394 -15.340394 0.944788
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.098358 -1.981932 0.018001 -0.004926 -0.000866 0.000324
2 O -0.895813 -4.389741 -0.093452 0.000070 -0.004827 -0.000524
3 N -1.706878 0.059522 0.039453 -0.002767 -0.001746 0.000116
4 C -0.227392 2.273582 -0.013649 0.000365 -0.002753 0.000110
5 O -0.945191 4.447541 -0.063297 -0.003159 0.009552 -0.000118
6 N 2.164419 1.286247 0.009848 0.004874 0.004103 -0.000325
7 N 2.245528 -1.341368 0.045649 0.007325 -0.002983 0.000009
8 H -2.434993 -4.601196 0.854008 -0.002074 -0.000576 0.000382
9 H -3.575945 0.068634 -0.290374 0.000213 0.000091 0.000040
10 H 3.771992 2.289454 -0.000403 0.000077 0.000003 -0.000016
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.35 |
----------------------------------------
| WALL | 0.01 | 14.37 |
----------------------------------------
no constraints, skipping 0.0000000000000000
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -392.70048458 0.0D+00 0.01006 0.00268 0.00000 0.00000 99.2
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 1.34352 0.00576
2 Stretch 1 3 1.37539 0.00317
3 Stretch 1 7 1.28590 0.00761
4 Stretch 2 8 0.96297 0.00202
5 Stretch 3 4 1.40942 0.00579
6 Stretch 3 9 1.00436 -0.00022
7 Stretch 4 5 1.21178 0.01006
8 Stretch 4 6 1.36935 0.00519
9 Stretch 6 7 1.39127 0.00546
10 Stretch 6 10 1.00276 0.00007
11 Bend 1 2 8 110.67191 0.00048
12 Bend 1 3 4 107.99841 0.00130
13 Bend 1 3 9 127.71892 -0.00058
14 Bend 1 7 6 103.50587 -0.00046
15 Bend 2 1 3 123.42691 0.00035
16 Bend 2 1 7 123.60502 0.00035
17 Bend 3 1 7 112.94213 -0.00070
18 Bend 3 4 5 127.98805 -0.00012
19 Bend 3 4 6 101.30769 0.00024
20 Bend 4 3 9 122.65445 -0.00069
21 Bend 4 6 7 114.20309 -0.00038
22 Bend 4 6 10 125.59728 0.00021
23 Bend 5 4 6 130.70421 -0.00012
24 Bend 7 6 10 120.19950 0.00017
25 Torsion 1 3 4 5 178.44720 0.00003
26 Torsion 1 3 4 6 -1.62772 0.00004
27 Torsion 1 7 6 4 0.63823 0.00004
28 Torsion 1 7 6 10 -179.23748 -0.00003
29 Torsion 2 1 3 4 -175.94245 0.00003
30 Torsion 2 1 3 9 -10.36380 0.00010
31 Torsion 2 1 7 6 176.45320 -0.00008
32 Torsion 3 1 2 8 -36.09626 0.00024
33 Torsion 3 1 7 6 -1.74862 0.00001
34 Torsion 3 4 6 7 0.64754 -0.00011
35 Torsion 3 4 6 10 -179.48457 -0.00003
36 Torsion 4 3 1 7 2.26306 -0.00007
37 Torsion 5 4 3 9 11.97922 -0.00003
38 Torsion 5 4 6 7 -179.43035 -0.00009
39 Torsion 5 4 6 10 0.43754 -0.00001
40 Torsion 6 4 3 9 -168.09570 -0.00002
41 Torsion 7 1 2 8 145.88795 0.00036
42 Torsion 7 1 3 9 167.84172 0.00000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 101.2
Time prior to 1st pass: 101.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7004915199 -6.96D+02 1.93D-04 1.86D-03 108.4
d= 0,ls=0.0,diis 2 -392.7006438568 -1.52D-04 5.43D-05 1.97D-04 115.7
d= 0,ls=0.0,diis 3 -392.7006594866 -1.56D-05 1.86D-05 4.62D-05 123.0
d= 0,ls=0.0,diis 4 -392.7006641091 -4.62D-06 4.72D-06 2.46D-06 129.9
d= 0,ls=0.0,diis 5 -392.7006642964 -1.87D-07 2.05D-06 8.83D-07 137.2
Total DFT energy = -392.700664296390
One electron energy = -1134.813210371801
Coulomb energy = 489.061162107446
Exchange-Corr. energy = -49.830748581567
Nuclear repulsion energy = 302.882132549532
Numeric. integr. density = 51.999999046641
Total iterative time = 36.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970205D+01
MO Center= -4.7D-01, -2.3D+00, -5.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553965 2 O s 31 0.464508 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960431D+01
MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553952 5 O s 118 0.464622 5 O s
126 0.029309 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482440D+01
MO Center= 1.1D+00, 6.7D-01, 6.3D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560348 6 N s 147 0.458798 6 N s
155 0.039352 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482220D+01
MO Center= -9.0D-01, 3.2D-02, 2.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560338 3 N s 60 0.458798 3 N s
68 0.038413 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479233D+01
MO Center= 1.2D+00, -7.1D-01, 2.3D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560363 7 N s 176 0.458775 7 N s
184 0.041475 7 N s 188 -0.030719 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069340D+01
MO Center= -5.1D-02, -1.0D+00, 7.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566478 1 C s 2 0.453237 1 C s
10 0.067916 1 C s 6 0.028114 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069171D+01
MO Center= -1.2D-01, 1.2D+00, -7.0D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566483 4 C s 89 0.453293 4 C s
97 0.068995 4 C s 93 0.026733 4 C s
Vector 8 Occ=2.000000D+00 E=-1.258586D+00
MO Center= -2.4D-01, -1.3D+00, 1.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.389838 2 O s 39 0.241006 2 O s
6 0.209704 1 C s 64 0.162897 3 N s
180 0.147639 7 N s 151 0.140053 6 N s
31 -0.133339 2 O s 93 0.104424 4 C s
10 0.096558 1 C s 2 -0.087713 1 C s
Vector 9 Occ=2.000000D+00 E=-1.211850D+00
MO Center= -9.2D-02, 4.1D-02, 6.2D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.291096 2 O s 122 -0.229052 5 O s
151 -0.222530 6 N s 39 0.212271 2 O s
93 -0.205652 4 C s 126 -0.176838 5 O s
64 -0.149852 3 N s 180 -0.121596 7 N s
31 -0.099642 2 O s 97 -0.098141 4 C s
Vector 10 Occ=2.000000D+00 E=-1.151873D+00
MO Center= -3.3D-02, 1.1D+00, -9.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.391471 5 O s 126 0.260033 5 O s
180 -0.202836 7 N s 151 -0.171062 6 N s
118 -0.134796 5 O s 35 0.127689 2 O s
93 0.112252 4 C s 95 0.109521 4 C py
91 0.093448 4 C py 6 -0.088523 1 C s
Vector 11 Occ=2.000000D+00 E=-1.048092D+00
MO Center= -2.6D-01, 7.4D-02, -4.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424886 3 N s 151 -0.228803 6 N s
68 0.176479 3 N s 180 -0.172371 7 N s
60 -0.145722 3 N s 155 -0.125829 6 N s
59 -0.093894 3 N s 184 -0.085163 7 N s
147 0.080996 6 N s 7 -0.078421 1 C px
Vector 12 Occ=2.000000D+00 E=-9.448630D-01
MO Center= 6.2D-01, -1.9D-02, 1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.300560 6 N s 180 -0.290017 7 N s
6 -0.221366 1 C s 155 0.147412 6 N s
122 -0.136351 5 O s 93 0.134328 4 C s
184 -0.128286 7 N s 147 -0.101607 6 N s
176 0.097704 7 N s 7 -0.096934 1 C px
Vector 13 Occ=2.000000D+00 E=-7.677630D-01
MO Center= 1.4D-01, 3.5D-01, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.268919 4 C s 152 -0.200293 6 N px
65 0.167544 3 N px 215 -0.148795 9 H s
148 -0.137315 6 N px 225 -0.132216 10 H s
61 0.116862 3 N px 64 -0.112855 3 N s
68 -0.107488 3 N s 214 -0.106787 9 H s
Vector 14 Occ=2.000000D+00 E=-7.506719D-01
MO Center= -1.8D-01, -9.3D-01, 2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265959 1 C s 37 0.177526 2 O py
180 -0.167769 7 N s 66 -0.142172 3 N py
36 0.136979 2 O px 153 0.134856 6 N py
205 -0.121318 8 H s 33 0.119942 2 O py
41 0.118461 2 O py 94 0.102605 4 C px
Vector 15 Occ=2.000000D+00 E=-7.005876D-01
MO Center= -5.4D-01, -6.4D-01, 8.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.202273 3 N py 8 -0.180477 1 C py
36 0.175086 2 O px 62 0.133206 3 N py
93 0.132647 4 C s 65 -0.131643 3 N px
4 -0.120045 1 C py 7 0.118395 1 C px
32 0.118454 2 O px 70 0.116864 3 N py
Vector 16 Occ=2.000000D+00 E=-6.163406D-01
MO Center= -2.6D-02, -2.5D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.166096 3 N px 153 -0.165547 6 N py
182 0.146978 7 N py 94 -0.144242 4 C px
215 -0.137018 9 H s 7 -0.133685 1 C px
61 0.111733 3 N px 181 0.111610 7 N px
38 -0.108467 2 O pz 149 -0.108171 6 N py
Vector 17 Occ=2.000000D+00 E=-6.026242D-01
MO Center= 1.2D-01, 7.2D-02, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.153022 6 N px 9 0.143019 1 C pz
67 0.140536 3 N pz 225 0.125108 10 H s
38 0.120667 2 O pz 94 -0.120949 4 C px
96 0.112300 4 C pz 215 -0.111917 9 H s
71 0.109105 3 N pz 154 0.108340 6 N pz
Vector 18 Occ=2.000000D+00 E=-5.832943D-01
MO Center= 4.6D-01, -3.9D-03, -1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.170425 10 H s 152 0.166158 6 N px
153 0.146492 6 N py 37 -0.134482 2 O py
65 0.118848 3 N px 182 -0.118879 7 N py
8 0.115640 1 C py 224 0.113780 10 H s
148 0.112568 6 N px 69 0.098491 3 N px
Vector 19 Occ=2.000000D+00 E=-5.446592D-01
MO Center= -3.5D-01, 1.8D-01, -4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.236217 5 O s 124 0.217390 5 O py
39 0.189969 2 O s 93 -0.183906 4 C s
122 0.183988 5 O s 37 -0.176087 2 O py
120 0.153262 5 O py 41 -0.140667 2 O py
128 0.138116 5 O py 35 0.136098 2 O s
Vector 20 Occ=2.000000D+00 E=-5.239447D-01
MO Center= -3.8D-01, 4.5D-01, -8.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.210806 2 O pz 124 0.200506 5 O py
126 0.200286 5 O s 42 0.169881 2 O pz
95 -0.161384 4 C py 122 0.160502 5 O s
34 0.141997 2 O pz 120 0.142626 5 O py
128 0.129097 5 O py 39 -0.127273 2 O s
Vector 21 Occ=2.000000D+00 E=-4.872783D-01
MO Center= -2.9D-01, -9.8D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.249786 2 O px 40 0.206068 2 O px
32 0.168864 2 O px 37 -0.164276 2 O py
41 -0.153885 2 O py 38 0.136134 2 O pz
42 0.131344 2 O pz 96 -0.114170 4 C pz
125 -0.114517 5 O pz 33 -0.111753 2 O py
Vector 22 Occ=2.000000D+00 E=-4.324453D-01
MO Center= 2.4D-01, 3.2D-01, -9.3D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.227410 5 O pz 183 -0.216007 7 N pz
129 0.192815 5 O pz 154 -0.178611 6 N pz
187 -0.174733 7 N pz 38 0.156353 2 O pz
121 0.152220 5 O pz 158 -0.150374 6 N pz
42 0.139127 2 O pz 179 -0.139582 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.235402D-01
MO Center= 8.9D-01, -1.6D-01, 8.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.269850 7 N px 180 0.255126 7 N s
185 0.230245 7 N px 184 0.215661 7 N s
177 0.189107 7 N px 123 0.142410 5 O px
182 -0.140495 7 N py 6 -0.137290 1 C s
151 -0.126859 6 N s 127 0.121359 5 O px
Vector 24 Occ=2.000000D+00 E=-3.991084D-01
MO Center= -3.7D-01, 1.7D-03, 1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.320708 3 N pz 71 0.293462 3 N pz
63 0.207070 3 N pz 154 -0.185621 6 N pz
158 -0.168437 6 N pz 38 -0.153651 2 O pz
42 -0.136649 2 O pz 125 -0.122023 5 O pz
150 -0.119037 6 N pz 129 -0.105321 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.573193D-01
MO Center= -1.4D-01, 1.4D+00, -1.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.348123 5 O px 127 0.316703 5 O px
119 0.235878 5 O px 184 -0.175456 7 N s
66 0.138455 3 N py 159 -0.131999 6 N s
112 0.130740 4 C dxy 181 -0.114265 7 N px
124 0.104274 5 O py 182 0.102223 7 N py
Vector 26 Occ=2.000000D+00 E=-2.933610D-01
MO Center= 3.7D-01, 2.9D-01, 4.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.244428 6 N pz 154 0.237478 6 N pz
183 -0.224831 7 N pz 125 -0.219290 5 O pz
187 -0.218313 7 N pz 129 -0.203785 5 O pz
9 -0.179762 1 C pz 13 -0.163692 1 C pz
150 0.154773 6 N pz 121 -0.147245 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.512609D-02
MO Center= -2.3D+00, -1.8D+00, 4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.396124 8 H s 188 -1.203818 7 N s
217 1.133612 9 H s 101 -0.722515 4 C s
16 0.689662 1 C py 15 0.527064 1 C px
206 0.348962 8 H s 73 0.302741 3 N px
72 -0.283268 3 N s 103 0.276377 4 C py
Vector 28 Occ=0.000000D+00 E= 6.759644D-03
MO Center= 1.2D+00, 8.0D-01, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 2.007077 10 H s 188 -1.449452 7 N s
207 -1.197539 8 H s 14 1.110007 1 C s
160 -1.036936 6 N px 72 -1.026319 3 N s
217 0.924965 9 H s 161 -0.834008 6 N py
226 0.716096 10 H s 101 -0.560028 4 C s
Vector 29 Occ=0.000000D+00 E= 1.428003D-02
MO Center= -9.0D-01, -2.2D-01, 8.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.719152 9 H s 227 -1.590229 10 H s
73 1.563901 3 N px 14 -1.479606 1 C s
207 -1.304264 8 H s 188 1.245168 7 N s
160 1.175737 6 N px 216 0.831268 9 H s
10 -0.755198 1 C s 102 0.682089 4 C px
Vector 30 Occ=0.000000D+00 E= 3.949868D-02
MO Center= -3.8D-01, -4.5D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.302269 1 C s 16 1.953757 1 C py
17 1.452091 1 C pz 72 -1.275897 3 N s
73 -0.991187 3 N px 101 -0.932870 4 C s
104 0.919287 4 C pz 103 0.898545 4 C py
97 0.851589 4 C s 159 0.764744 6 N s
Vector 31 Occ=0.000000D+00 E= 4.482739D-02
MO Center= 2.4D-01, -4.8D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.245788 1 C s 101 4.942311 4 C s
72 -2.929100 3 N s 159 -2.080280 6 N s
188 -2.026680 7 N s 10 1.856614 1 C s
227 -1.486100 10 H s 97 1.291204 4 C s
130 -1.202511 5 O s 43 -1.131616 2 O s
Vector 32 Occ=0.000000D+00 E= 5.971377D-02
MO Center= 6.3D-01, 4.7D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.434136 1 C px 16 -2.299355 1 C py
103 -2.133414 4 C py 130 2.118028 5 O s
14 -1.885853 1 C s 72 1.705964 3 N s
217 1.652062 9 H s 101 -1.595605 4 C s
188 -1.565417 7 N s 97 -1.340352 4 C s
Vector 33 Occ=0.000000D+00 E= 6.581660D-02
MO Center= -9.3D-01, -5.3D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.018180 3 N s 15 4.401901 1 C px
14 -3.892871 1 C s 102 -1.951568 4 C px
130 -1.958697 5 O s 207 1.904081 8 H s
103 1.676010 4 C py 43 1.365692 2 O s
190 1.337687 7 N py 74 -1.188109 3 N py
Vector 34 Occ=0.000000D+00 E= 6.699569D-02
MO Center= 1.0D-01, -5.2D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.856341 3 N s 14 -1.448124 1 C s
130 -1.303703 5 O s 103 1.231998 4 C py
188 0.989327 7 N s 207 0.845867 8 H s
73 0.755144 3 N px 10 -0.652700 1 C s
13 0.636124 1 C pz 159 -0.579486 6 N s
Vector 35 Occ=0.000000D+00 E= 8.054289D-02
MO Center= -2.8D-01, 2.5D-01, -2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.366900 1 C py 104 -1.896913 4 C pz
17 1.760115 1 C pz 14 1.501725 1 C s
101 -1.465247 4 C s 72 -1.427934 3 N s
43 1.407098 2 O s 188 -1.065736 7 N s
207 0.900364 8 H s 191 -0.683571 7 N pz
Vector 36 Occ=0.000000D+00 E= 8.467774D-02
MO Center= -2.0D-01, 8.7D-01, 3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.274971 4 C s 159 -2.800071 6 N s
188 2.110524 7 N s 14 -1.965393 1 C s
102 1.871077 4 C px 16 -1.734252 1 C py
104 1.474865 4 C pz 15 -1.166257 1 C px
206 -0.763761 8 H s 103 -0.751875 4 C py
Vector 37 Occ=0.000000D+00 E= 9.259103D-02
MO Center= -5.5D-01, -6.9D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.524257 1 C s 101 -4.728801 4 C s
159 4.563225 6 N s 207 -3.599132 8 H s
103 3.400774 4 C py 16 -3.349041 1 C py
43 -3.310517 2 O s 72 2.563141 3 N s
160 -2.555076 6 N px 15 -2.244177 1 C px
Vector 38 Occ=0.000000D+00 E= 1.040871D-01
MO Center= -5.0D-01, 9.3D-01, 2.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.230095 4 C px 159 -7.153863 6 N s
72 5.551634 3 N s 217 3.998602 9 H s
14 -3.220982 1 C s 15 3.018596 1 C px
227 -2.749596 10 H s 101 2.308504 4 C s
43 1.556148 2 O s 188 -1.127957 7 N s
Vector 39 Occ=0.000000D+00 E= 1.142196D-01
MO Center= 4.2D-01, -1.2D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.387799 4 C s 14 -18.478702 1 C s
188 18.161918 7 N s 159 -14.665823 6 N s
16 -10.505917 1 C py 103 -8.631344 4 C py
161 4.381497 6 N py 190 3.940682 7 N py
189 -2.351985 7 N px 15 -2.265334 1 C px
Vector 40 Occ=0.000000D+00 E= 1.272671D-01
MO Center= -6.5D-01, -4.0D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.357269 4 C s 14 -7.301827 1 C s
73 -4.294662 3 N px 97 2.612274 4 C s
15 2.594106 1 C px 74 -2.520431 3 N py
103 -2.342987 4 C py 10 1.934869 1 C s
217 -1.813302 9 H s 159 -1.459672 6 N s
Vector 41 Occ=0.000000D+00 E= 1.390668D-01
MO Center= 1.3D-01, -1.3D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.382375 7 N s 159 -5.722724 6 N s
101 -4.792252 4 C s 14 4.338117 1 C s
161 3.524478 6 N py 190 2.501944 7 N py
74 2.146230 3 N py 73 1.751436 3 N px
217 1.483579 9 H s 10 -1.297151 1 C s
Vector 42 Occ=0.000000D+00 E= 1.431526D-01
MO Center= -8.9D-01, 2.3D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.662620 1 C s 101 -10.378018 4 C s
16 5.207642 1 C py 103 4.025965 4 C py
217 -3.372498 9 H s 73 -2.982225 3 N px
159 2.615969 6 N s 74 2.408652 3 N py
10 2.109725 1 C s 155 -1.571693 6 N s
Vector 43 Occ=0.000000D+00 E= 1.510024D-01
MO Center= 1.8D+00, 1.1D+00, 4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.570507 6 N px 73 4.546546 3 N px
227 -4.266797 10 H s 72 4.010589 3 N s
226 -2.693265 10 H s 97 2.374600 4 C s
217 2.203736 9 H s 161 2.166353 6 N py
216 1.698369 9 H s 10 -1.338108 1 C s
Vector 44 Occ=0.000000D+00 E= 1.777535D-01
MO Center= -1.8D-01, -6.3D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.562081 4 C s 188 -7.156963 7 N s
159 4.574128 6 N s 161 -3.886923 6 N py
15 -3.497234 1 C px 190 -2.925872 7 N py
16 -2.842271 1 C py 72 -2.636071 3 N s
14 -2.161007 1 C s 189 2.103886 7 N px
Vector 45 Occ=0.000000D+00 E= 1.894972D-01
MO Center= 5.2D-01, -3.3D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.973218 6 N s 101 2.794205 4 C s
189 2.307674 7 N px 206 2.255633 8 H s
160 -2.180455 6 N px 43 -2.073276 2 O s
161 1.999347 6 N py 103 -1.931289 4 C py
97 -1.727577 4 C s 72 -1.649907 3 N s
Vector 46 Occ=0.000000D+00 E= 1.961399D-01
MO Center= 6.4D-02, -7.2D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.692432 4 C s 10 4.491072 1 C s
14 3.526500 1 C s 74 3.012252 3 N py
159 2.845664 6 N s 97 -2.809217 4 C s
15 -2.571674 1 C px 102 2.196442 4 C px
72 1.871502 3 N s 207 -1.819707 8 H s
Vector 47 Occ=0.000000D+00 E= 1.998446D-01
MO Center= 4.6D-01, 6.0D-02, -5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.689743 3 N s 97 -5.347199 4 C s
101 -4.308880 4 C s 159 3.366362 6 N s
73 2.249424 3 N px 189 2.084894 7 N px
14 -1.630875 1 C s 188 -1.623722 7 N s
75 -1.560425 3 N pz 160 -1.509834 6 N px
Vector 48 Occ=0.000000D+00 E= 2.086741D-01
MO Center= -4.6D-01, -6.0D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.298923 3 N s 101 -7.859258 4 C s
159 6.633192 6 N s 14 -5.352081 1 C s
10 -4.374468 1 C s 97 -2.734481 4 C s
207 2.462843 8 H s 15 2.442413 1 C px
216 -2.340581 9 H s 16 1.903709 1 C py
Vector 49 Occ=0.000000D+00 E= 2.204390D-01
MO Center= 6.3D-01, -2.6D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.552574 1 C px 102 -3.503041 4 C px
161 3.267319 6 N py 72 -3.187799 3 N s
74 -2.843254 3 N py 159 2.516490 6 N s
191 2.250593 7 N pz 73 -1.993268 3 N px
188 1.823941 7 N s 16 1.785557 1 C py
Vector 50 Occ=0.000000D+00 E= 2.290925D-01
MO Center= 3.3D-01, -6.3D-01, 8.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.765228 1 C s 16 4.974991 1 C py
190 -4.407710 7 N py 74 4.084836 3 N py
101 -3.915098 4 C s 72 -2.956986 3 N s
160 2.551847 6 N px 10 2.401616 1 C s
15 -2.410164 1 C px 159 2.116148 6 N s
Vector 51 Occ=0.000000D+00 E= 2.487858D-01
MO Center= 4.0D-02, -6.7D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.978362 6 N s 15 -3.532363 1 C px
190 -3.446273 7 N py 73 3.220075 3 N px
97 -3.122622 4 C s 188 -3.107495 7 N s
216 2.824080 9 H s 16 -2.463409 1 C py
72 -2.260062 3 N s 14 -2.241602 1 C s
Vector 52 Occ=0.000000D+00 E= 2.502119D-01
MO Center= -1.4D-01, -1.2D+00, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.545376 1 C s 159 -4.798175 6 N s
16 4.761109 1 C py 10 4.163525 1 C s
161 3.323152 6 N py 101 -3.303407 4 C s
97 2.877124 4 C s 15 2.843450 1 C px
73 -2.554613 3 N px 45 -2.490108 2 O py
Vector 53 Occ=0.000000D+00 E= 2.648451D-01
MO Center= -2.1D-01, 5.0D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.647933 6 N s 73 -7.057974 3 N px
188 -5.768199 7 N s 216 -5.653194 9 H s
14 5.324411 1 C s 226 -4.929381 10 H s
10 4.307178 1 C s 97 4.020657 4 C s
160 2.730874 6 N px 217 -2.581332 9 H s
Vector 54 Occ=0.000000D+00 E= 2.691654D-01
MO Center= 2.8D-01, -1.1D+00, -9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.767683 6 N s 72 -7.462266 3 N s
206 -5.738365 8 H s 43 5.051908 2 O s
190 -4.616930 7 N py 44 -3.232025 2 O px
102 -2.658078 4 C px 188 -2.594731 7 N s
46 2.436880 2 O pz 16 2.081928 1 C py
Vector 55 Occ=0.000000D+00 E= 2.735259D-01
MO Center= 4.5D-02, -5.5D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.267368 6 N s 188 -6.052730 7 N s
190 -5.512797 7 N py 43 -4.554449 2 O s
161 -4.114361 6 N py 72 3.255932 3 N s
45 -2.620646 2 O py 97 2.358088 4 C s
16 2.300099 1 C py 216 -2.156970 9 H s
Vector 56 Occ=0.000000D+00 E= 2.861881D-01
MO Center= -1.6D-01, -2.3D-01, 3.5D-04, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.756852 6 N s 101 -12.424314 4 C s
188 -11.699804 7 N s 14 9.637446 1 C s
72 4.188449 3 N s 160 -3.392181 6 N px
43 -3.260875 2 O s 74 3.254284 3 N py
97 -3.171171 4 C s 190 -2.770253 7 N py
Vector 57 Occ=0.000000D+00 E= 2.904768D-01
MO Center= -3.4D-01, -2.6D-03, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.967647 7 N s 159 14.254019 6 N s
72 -11.228908 3 N s 14 9.173813 1 C s
190 -5.862756 7 N py 101 -5.549228 4 C s
216 4.575141 9 H s 16 4.470907 1 C py
10 4.073336 1 C s 161 -3.379399 6 N py
Vector 58 Occ=0.000000D+00 E= 2.971220D-01
MO Center= 6.5D-01, 7.8D-02, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.857776 7 N s 159 -13.090117 6 N s
161 11.700986 6 N py 190 8.542218 7 N py
102 -5.182087 4 C px 73 3.610411 3 N px
226 -3.610279 10 H s 43 -3.137501 2 O s
216 2.922502 9 H s 44 2.866616 2 O px
Vector 59 Occ=0.000000D+00 E= 3.198139D-01
MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.145714 1 C s 101 -3.513360 4 C s
159 3.006151 6 N s 104 -2.928203 4 C pz
43 -2.720170 2 O s 133 2.465375 5 O pz
17 2.405523 1 C pz 103 1.947403 4 C py
46 -1.689119 2 O pz 72 -1.680258 3 N s
Vector 60 Occ=0.000000D+00 E= 3.259066D-01
MO Center= 2.7D-01, 5.5D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.453405 3 N s 14 -8.199761 1 C s
101 7.801454 4 C s 160 6.911772 6 N px
73 6.835238 3 N px 159 -6.663164 6 N s
161 4.576380 6 N py 226 -4.548760 10 H s
155 3.728035 6 N s 103 -3.584971 4 C py
Vector 61 Occ=0.000000D+00 E= 3.392864D-01
MO Center= -3.4D-02, 1.6D+00, 3.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.378651 6 N s 188 -9.576730 7 N s
190 -5.073009 7 N py 160 4.484693 6 N px
14 -4.432742 1 C s 161 -4.412769 6 N py
102 -3.239684 4 C px 131 3.096861 5 O px
10 -2.699790 1 C s 189 -2.642385 7 N px
Vector 62 Occ=0.000000D+00 E= 3.426321D-01
MO Center= 5.0D-02, 9.4D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.871987 6 N s 188 -29.511590 7 N s
14 17.487553 1 C s 101 -16.291129 4 C s
103 8.730165 4 C py 190 -8.147629 7 N py
161 -7.079883 6 N py 97 -5.630536 4 C s
10 5.384640 1 C s 16 4.936741 1 C py
Vector 63 Occ=0.000000D+00 E= 3.535308D-01
MO Center= 2.3D-01, 1.6D-02, -8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.219184 7 N s 101 21.481288 4 C s
159 -20.246475 6 N s 14 -18.610725 1 C s
16 -12.915079 1 C py 103 -9.356085 4 C py
190 8.261992 7 N py 160 -6.646728 6 N px
130 -5.986849 5 O s 226 4.732562 10 H s
Vector 64 Occ=0.000000D+00 E= 3.754637D-01
MO Center= 4.3D-02, -6.9D-01, -4.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -8.647088 4 C s 43 8.391836 2 O s
188 -5.510427 7 N s 14 4.624184 1 C s
97 -4.031032 4 C s 72 3.883436 3 N s
16 3.635855 1 C py 160 -3.506802 6 N px
189 3.357245 7 N px 103 3.070443 4 C py
Vector 65 Occ=0.000000D+00 E= 3.831590D-01
MO Center= 3.7D-01, -1.9D-01, -7.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.874901 7 N s 159 11.539245 6 N s
160 -8.901139 6 N px 43 8.498541 2 O s
72 -6.628714 3 N s 73 -4.933777 3 N px
10 4.414249 1 C s 226 4.392668 10 H s
189 4.099322 7 N px 161 -3.506885 6 N py
Vector 66 Occ=0.000000D+00 E= 3.986244D-01
MO Center= -2.2D-01, 1.2D+00, -7.1D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.691207 5 O s 188 -9.471110 7 N s
97 -5.988502 4 C s 161 -4.855779 6 N py
74 -4.800426 3 N py 159 3.491132 6 N s
132 -3.390540 5 O py 101 -2.912261 4 C s
226 2.747731 10 H s 15 2.216164 1 C px
Vector 67 Occ=0.000000D+00 E= 4.651475D-01
MO Center= -4.6D-01, -1.7D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.382267 9 H s 72 -4.046762 3 N s
101 3.764182 4 C s 130 -3.590639 5 O s
159 -3.392941 6 N s 226 3.400985 10 H s
188 3.226742 7 N s 15 -3.093666 1 C px
12 -2.804783 1 C py 73 2.741720 3 N px
Vector 68 Occ=0.000000D+00 E= 5.083693D-01
MO Center= -9.1D-03, 4.2D-01, 4.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.400669 6 N s 188 -14.189863 7 N s
97 -13.088976 4 C s 10 9.089287 1 C s
101 -7.510085 4 C s 190 -6.198902 7 N py
14 5.697189 1 C s 130 5.215722 5 O s
161 -4.474066 6 N py 43 -4.256097 2 O s
Vector 69 Occ=0.000000D+00 E= 5.255256D-01
MO Center= -8.7D-01, -1.5D+00, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.234971 6 N s 101 -5.615176 4 C s
188 -5.523611 7 N s 206 -4.978762 8 H s
14 4.259375 1 C s 216 -3.053781 9 H s
73 -2.932498 3 N px 16 2.677048 1 C py
190 -2.687895 7 N py 103 2.076366 4 C py
Vector 70 Occ=0.000000D+00 E= 5.321959D-01
MO Center= -4.8D-02, -3.3D-01, 4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.993729 6 N s 97 6.447866 4 C s
101 4.246661 4 C s 11 3.824048 1 C px
184 -3.060973 7 N s 43 2.165342 2 O s
14 -2.153445 1 C s 190 2.158410 7 N py
93 -1.780356 4 C s 74 -1.611290 3 N py
Vector 71 Occ=0.000000D+00 E= 5.548012D-01
MO Center= -1.3D-01, -5.7D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 22.361873 1 C s 97 11.255465 4 C s
72 -10.594998 3 N s 14 8.794963 1 C s
188 -8.499790 7 N s 6 -5.782837 1 C s
43 -3.948802 2 O s 68 -3.938966 3 N s
159 3.734043 6 N s 101 3.213286 4 C s
Vector 72 Occ=0.000000D+00 E= 5.697169D-01
MO Center= -3.2D-01, -1.5D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.245137 3 N px 97 -3.051896 4 C s
184 2.736531 7 N s 15 -2.542974 1 C px
11 -2.417336 1 C px 74 2.068048 3 N py
161 -2.072398 6 N py 10 -1.912920 1 C s
12 -1.917053 1 C py 216 1.881375 9 H s
Vector 73 Occ=0.000000D+00 E= 5.974572D-01
MO Center= -3.2D-01, -5.1D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.739911 1 C s 72 -5.990805 3 N s
14 5.151653 1 C s 97 4.412797 4 C s
68 -4.101448 3 N s 99 -3.215597 4 C py
11 -2.833193 1 C px 184 2.628676 7 N s
160 2.588167 6 N px 155 -2.537367 6 N s
Vector 74 Occ=0.000000D+00 E= 6.095148D-01
MO Center= 7.0D-01, -4.5D-02, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.518919 7 N s 72 7.642578 3 N s
14 -7.395776 1 C s 101 6.433345 4 C s
97 6.378812 4 C s 68 5.771101 3 N s
226 -4.966007 10 H s 16 -4.867435 1 C py
159 -4.887011 6 N s 130 -4.090220 5 O s
Vector 75 Occ=0.000000D+00 E= 6.273354D-01
MO Center= 1.5D-02, -3.4D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.042415 4 C s 159 -11.209434 6 N s
188 9.789683 7 N s 99 -7.459198 4 C py
10 -6.843415 1 C s 72 -6.203670 3 N s
155 -5.300194 6 N s 68 -4.681235 3 N s
161 4.111794 6 N py 160 4.025885 6 N px
Vector 76 Occ=0.000000D+00 E= 6.414206D-01
MO Center= -1.3D-01, 6.9D-01, -5.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.769984 6 N s 226 -4.991759 10 H s
216 4.927706 9 H s 73 4.842511 3 N px
97 -4.710901 4 C s 102 -4.140073 4 C px
101 -3.903867 4 C s 161 3.751782 6 N py
98 -2.997598 4 C px 155 2.374507 6 N s
Vector 77 Occ=0.000000D+00 E= 6.652148D-01
MO Center= -1.9D-01, 6.1D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.667219 6 N s 72 5.429628 3 N s
216 -5.162396 9 H s 73 -3.599059 3 N px
102 3.558160 4 C px 226 3.519672 10 H s
68 3.327128 3 N s 10 3.261366 1 C s
161 -2.874996 6 N py 97 2.659340 4 C s
Vector 78 Occ=0.000000D+00 E= 6.707149D-01
MO Center= 4.2D-01, 9.7D-02, 2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.256751 4 C s 11 -4.389230 1 C px
130 -4.407329 5 O s 101 4.319835 4 C s
68 4.210770 3 N s 188 4.062183 7 N s
43 -3.877631 2 O s 99 3.715340 4 C py
93 -3.263128 4 C s 184 2.957805 7 N s
Vector 79 Occ=0.000000D+00 E= 6.972461D-01
MO Center= -7.5D-01, -5.1D-01, -6.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.691664 3 N s 10 -8.656851 1 C s
14 -7.568739 1 C s 184 -4.372274 7 N s
155 -4.335873 6 N s 98 4.099187 4 C px
6 3.203814 1 C s 159 -2.974665 6 N s
73 2.500946 3 N px 43 2.309617 2 O s
Vector 80 Occ=0.000000D+00 E= 7.140593D-01
MO Center= -4.0D-03, 2.3D-01, -8.4D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.869281 4 C s 12 -4.865864 1 C py
98 -3.930826 4 C px 159 3.293093 6 N s
70 -2.906358 3 N py 160 -2.864627 6 N px
39 -2.590807 2 O s 130 -2.362088 5 O s
68 -2.175286 3 N s 43 -2.145087 2 O s
Vector 81 Occ=0.000000D+00 E= 7.229575D-01
MO Center= 1.0D-01, 2.6D-01, 1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.883290 3 N s 101 -3.640382 4 C s
14 3.578297 1 C s 12 -3.227028 1 C py
43 -3.088248 2 O s 69 2.185303 3 N px
184 1.895910 7 N s 188 -1.877689 7 N s
68 1.614902 3 N s 10 1.392828 1 C s
Vector 82 Occ=0.000000D+00 E= 7.237719D-01
MO Center= -2.7D-01, -3.3D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.892869 4 C s 188 6.531039 7 N s
72 -5.876451 3 N s 14 -5.725916 1 C s
97 5.593801 4 C s 68 -4.685827 3 N s
73 -4.067513 3 N px 98 -3.142265 4 C px
216 -2.989713 9 H s 12 2.671893 1 C py
Vector 83 Occ=0.000000D+00 E= 7.428184D-01
MO Center= -2.4D-01, 4.8D-01, -4.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.052105 4 C s 14 -6.071263 1 C s
99 5.388977 4 C py 130 -5.332229 5 O s
97 5.242822 4 C s 155 3.851362 6 N s
159 -3.700196 6 N s 12 2.859867 1 C py
103 -2.702240 4 C py 10 2.583214 1 C s
Vector 84 Occ=0.000000D+00 E= 7.681089D-01
MO Center= 1.0D-01, 4.5D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.267485 6 N s 68 5.052768 3 N s
101 2.874771 4 C s 43 2.524721 2 O s
11 2.299340 1 C px 72 2.207187 3 N s
99 1.907708 4 C py 188 -1.907899 7 N s
98 1.838394 4 C px 155 1.752306 6 N s
Vector 85 Occ=0.000000D+00 E= 7.868394D-01
MO Center= 5.3D-02, -7.4D-02, -2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.636209 6 N s 155 -5.821183 6 N s
101 -5.608161 4 C s 43 -4.149048 2 O s
14 3.373357 1 C s 68 -3.339127 3 N s
11 -3.179263 1 C px 160 -2.954460 6 N px
15 -2.473662 1 C px 10 2.239521 1 C s
Vector 86 Occ=0.000000D+00 E= 7.965578D-01
MO Center= 5.3D-01, -5.4D-01, 2.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.147073 6 N s 97 -4.946062 4 C s
155 -4.066913 6 N s 161 -4.057172 6 N py
43 3.979381 2 O s 12 3.811806 1 C py
99 2.977198 4 C py 226 2.901220 10 H s
160 -2.529221 6 N px 188 -2.463340 7 N s
Vector 87 Occ=0.000000D+00 E= 8.189215D-01
MO Center= 1.5D-01, -1.2D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.885157 3 N s 72 -7.250778 3 N s
159 6.336306 6 N s 97 -6.063373 4 C s
160 -5.983521 6 N px 226 4.635000 10 H s
73 -3.246608 3 N px 161 -3.143223 6 N py
64 -3.094855 3 N s 188 -2.970509 7 N s
Vector 88 Occ=0.000000D+00 E= 8.316972D-01
MO Center= -4.3D-02, 2.4D-01, 2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.090857 7 N s 155 8.475261 6 N s
10 -7.320887 1 C s 72 6.696553 3 N s
73 5.728569 3 N px 68 -5.151119 3 N s
160 4.514992 6 N px 216 3.908162 9 H s
188 -3.384942 7 N s 98 -2.924296 4 C px
Vector 89 Occ=0.000000D+00 E= 8.394596D-01
MO Center= 1.5D-01, 1.7D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.008674 1 C s 68 -9.510862 3 N s
97 8.220618 4 C s 184 -2.699093 7 N s
12 2.645763 1 C py 130 -2.601205 5 O s
14 2.354997 1 C s 155 -2.320637 6 N s
161 2.252905 6 N py 226 -2.170418 10 H s
Vector 90 Occ=0.000000D+00 E= 8.508507D-01
MO Center= 1.2D+00, -6.2D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.058669 7 N s 159 17.129474 6 N s
101 -8.089986 4 C s 14 8.042295 1 C s
97 -6.558126 4 C s 160 -4.800616 6 N px
161 -4.518646 6 N py 10 4.472481 1 C s
43 2.656167 2 O s 103 2.664035 4 C py
Vector 91 Occ=0.000000D+00 E= 8.673208D-01
MO Center= 8.2D-01, -2.3D-01, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.763809 7 N s 159 -9.622381 6 N s
101 5.835273 4 C s 14 -5.275225 1 C s
68 3.690253 3 N s 10 -2.647010 1 C s
16 -2.594432 1 C py 184 -2.577011 7 N s
43 -2.441349 2 O s 12 -2.331154 1 C py
Vector 92 Occ=0.000000D+00 E= 8.912371D-01
MO Center= 3.4D-01, -3.3D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.276045 6 N s 155 -11.140326 6 N s
188 -9.238579 7 N s 184 7.732905 7 N s
97 5.671845 4 C s 101 -5.612517 4 C s
14 5.507170 1 C s 190 -4.502598 7 N py
186 4.306029 7 N py 157 3.003055 6 N py
Vector 93 Occ=0.000000D+00 E= 9.261107D-01
MO Center= -1.3D-01, -5.6D-01, -7.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.667603 7 N s 159 -9.769618 6 N s
184 -9.306976 7 N s 155 7.989020 6 N s
101 6.031842 4 C s 72 -4.795919 3 N s
10 4.674029 1 C s 14 -4.571276 1 C s
190 4.389072 7 N py 130 -3.920830 5 O s
Vector 94 Occ=0.000000D+00 E= 9.400949D-01
MO Center= 1.4D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.425211 7 N s 10 -8.232785 1 C s
68 6.072519 3 N s 11 -6.018539 1 C px
155 -5.708377 6 N s 185 -5.323858 7 N px
188 3.715709 7 N s 98 3.439829 4 C px
14 2.895592 1 C s 159 -2.739163 6 N s
Vector 95 Occ=0.000000D+00 E= 9.599307D-01
MO Center= 6.6D-01, 8.2D-02, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.466366 6 N s 188 -11.617886 7 N s
43 -5.014062 2 O s 12 -4.584567 1 C py
155 -4.566609 6 N s 190 -4.589414 7 N py
184 4.474072 7 N s 130 4.413768 5 O s
99 -4.217718 4 C py 14 4.097564 1 C s
Vector 96 Occ=0.000000D+00 E= 9.645436D-01
MO Center= 2.3D-03, -1.2D+00, 3.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.138046 2 O s 12 4.157822 1 C py
159 -3.644034 6 N s 184 -3.661260 7 N s
155 3.086686 6 N s 72 2.854811 3 N s
10 -2.717893 1 C s 40 2.321233 2 O px
205 2.167232 8 H s 11 1.794779 1 C px
Vector 97 Occ=0.000000D+00 E= 1.016603D+00
MO Center= -1.2D-02, 2.4D-02, -3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.539850 7 N s 184 5.500015 7 N s
155 -4.948998 6 N s 159 3.807767 6 N s
68 -3.477122 3 N s 99 -3.410593 4 C py
130 3.108312 5 O s 97 2.496784 4 C s
14 2.261308 1 C s 101 -2.146898 4 C s
Vector 98 Occ=0.000000D+00 E= 1.031215D+00
MO Center= -1.5D-01, -1.0D-01, -6.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.958188 4 C s 155 -5.693545 6 N s
69 -5.540084 3 N px 10 5.355442 1 C s
68 -4.561493 3 N s 184 -4.404931 7 N s
99 -4.225948 4 C py 101 3.474409 4 C s
43 -3.024274 2 O s 72 -2.612762 3 N s
Vector 99 Occ=0.000000D+00 E= 1.057272D+00
MO Center= -1.9D-01, 3.6D-01, 4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -6.510263 4 C py 97 6.235802 4 C s
126 4.638061 5 O s 130 4.034188 5 O s
39 3.821801 2 O s 68 -3.562808 3 N s
155 -3.539882 6 N s 93 -3.317488 4 C s
184 2.976279 7 N s 160 2.800214 6 N px
Vector 100 Occ=0.000000D+00 E= 1.077430D+00
MO Center= -3.6D-02, 6.5D-01, 4.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.462864 3 N px 130 -5.399385 5 O s
99 4.773279 4 C py 68 4.603639 3 N s
43 -3.605024 2 O s 39 3.585508 2 O s
215 2.876513 9 H s 188 2.560236 7 N s
128 2.419706 5 O py 10 -2.159067 1 C s
Vector 101 Occ=0.000000D+00 E= 1.096715D+00
MO Center= 1.5D-01, -2.8D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.210757 6 N s 184 -4.556470 7 N s
156 -4.279775 6 N px 10 3.569704 1 C s
43 -2.764144 2 O s 225 2.674285 10 H s
185 2.148333 7 N px 188 -2.125677 7 N s
68 2.086437 3 N s 97 -2.025451 4 C s
Vector 102 Occ=0.000000D+00 E= 1.108423D+00
MO Center= -1.1D-02, -3.0D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.422345 7 N s 97 7.925127 4 C s
155 -7.066174 6 N s 68 -6.639255 3 N s
99 -5.522000 4 C py 11 -5.069090 1 C px
156 4.630710 6 N px 159 -4.386422 6 N s
188 4.345204 7 N s 72 -3.644784 3 N s
Vector 103 Occ=0.000000D+00 E= 1.117880D+00
MO Center= -3.7D-01, -1.1D+00, -3.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.169274 7 N s 101 7.232666 4 C s
14 -7.180806 1 C s 43 -6.237147 2 O s
16 -6.080421 1 C py 97 -5.701499 4 C s
159 -5.277065 6 N s 68 5.225863 3 N s
155 3.629988 6 N s 10 -3.464225 1 C s
Vector 104 Occ=0.000000D+00 E= 1.141313D+00
MO Center= -3.2D-01, -8.4D-01, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.042920 7 N s 155 -4.156997 6 N s
14 3.994497 1 C s 101 -3.969042 4 C s
159 3.650191 6 N s 11 -3.545086 1 C px
188 -3.010746 7 N s 16 2.907257 1 C py
39 -2.705421 2 O s 72 -1.875811 3 N s
Vector 105 Occ=0.000000D+00 E= 1.169612D+00
MO Center= -3.2D-01, -8.0D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.395968 1 C s 68 -6.184137 3 N s
101 4.602727 4 C s 97 4.264926 4 C s
126 -3.852038 5 O s 39 -3.160043 2 O s
159 -3.117075 6 N s 14 -3.089954 1 C s
11 -2.740968 1 C px 156 2.611004 6 N px
Vector 106 Occ=0.000000D+00 E= 1.181623D+00
MO Center= -2.9D-01, 7.9D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.715164 4 C s 68 -6.807374 3 N s
12 6.719385 1 C py 39 6.227131 2 O s
184 -5.328324 7 N s 10 4.394791 1 C s
69 -3.881654 3 N px 156 3.340932 6 N px
130 -2.759909 5 O s 11 2.637070 1 C px
Vector 107 Occ=0.000000D+00 E= 1.220958D+00
MO Center= -3.9D-01, 1.8D+00, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.180856 4 C s 68 2.020249 3 N s
129 -1.855770 5 O pz 12 -1.337171 1 C py
133 1.318631 5 O pz 104 -1.310154 4 C pz
72 1.204274 3 N s 126 1.186621 5 O s
71 -0.927206 3 N pz 17 0.840494 1 C pz
Vector 108 Occ=0.000000D+00 E= 1.222959D+00
MO Center= -7.1D-02, 9.0D-01, 1.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.827926 7 N s 10 -5.957180 1 C s
11 -4.920543 1 C px 68 -4.342828 3 N s
97 3.873051 4 C s 99 -3.355574 4 C py
126 3.078328 5 O s 159 -2.728310 6 N s
12 -2.511699 1 C py 72 2.313595 3 N s
Vector 109 Occ=0.000000D+00 E= 1.245439D+00
MO Center= -7.0D-02, 4.9D-01, 8.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.114995 1 C s 188 -6.675025 7 N s
97 -5.374653 4 C s 159 4.587801 6 N s
184 -4.132233 7 N s 14 3.387469 1 C s
70 2.450038 3 N py 126 2.230952 5 O s
161 -1.969572 6 N py 101 -1.827873 4 C s
Vector 110 Occ=0.000000D+00 E= 1.275037D+00
MO Center= -2.2D-01, 3.6D-01, -2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.913205 7 N s 11 -6.990953 1 C px
155 -4.517486 6 N s 39 -3.901992 2 O s
70 3.313037 3 N py 97 3.083011 4 C s
98 2.803275 4 C px 10 -2.618718 1 C s
68 -2.387875 3 N s 188 2.161795 7 N s
Vector 111 Occ=0.000000D+00 E= 1.299265D+00
MO Center= -3.3D-01, -4.6D-03, -1.4D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.964882 4 C s 10 -7.113843 1 C s
126 -6.581074 5 O s 159 -6.492958 6 N s
188 5.516307 7 N s 70 -5.377482 3 N py
39 5.254014 2 O s 184 -5.027438 7 N s
11 4.779359 1 C px 98 -4.662457 4 C px
Vector 112 Occ=0.000000D+00 E= 1.313650D+00
MO Center= -1.3D-02, -3.9D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.104334 4 C s 12 8.873784 1 C py
39 7.764058 2 O s 10 4.044671 1 C s
157 3.708350 6 N py 68 -3.593829 3 N s
70 3.438813 3 N py 126 -3.133448 5 O s
99 2.953085 4 C py 41 2.683252 2 O py
Vector 113 Occ=0.000000D+00 E= 1.348916D+00
MO Center= 5.0D-01, -1.2D-01, 8.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.134536 6 N s 184 9.718334 7 N s
10 7.855226 1 C s 157 7.363828 6 N py
188 -6.883446 7 N s 97 -6.132502 4 C s
126 5.567378 5 O s 12 -5.063078 1 C py
99 -3.964214 4 C py 186 3.809283 7 N py
Vector 114 Occ=0.000000D+00 E= 1.361664D+00
MO Center= -7.2D-02, -3.6D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.800973 7 N s 99 -3.780886 4 C py
126 3.571136 5 O s 157 3.309429 6 N py
68 -3.129245 3 N s 155 -3.097483 6 N s
39 -2.996651 2 O s 216 -1.836598 9 H s
10 1.739572 1 C s 11 -1.733800 1 C px
Vector 115 Occ=0.000000D+00 E= 1.395092D+00
MO Center= -4.5D-01, -7.3D-01, 1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.998050 1 C s 12 5.650383 1 C py
39 5.654232 2 O s 68 -5.143952 3 N s
159 3.629207 6 N s 72 -3.444421 3 N s
126 -3.388984 5 O s 188 -3.303473 7 N s
97 -3.216433 4 C s 11 -2.968411 1 C px
Vector 116 Occ=0.000000D+00 E= 1.411667D+00
MO Center= -2.4D-01, 1.6D-01, 2.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.021960 4 C s 99 8.429546 4 C py
126 -7.540966 5 O s 10 7.119059 1 C s
68 6.626470 3 N s 155 4.424506 6 N s
159 -4.385325 6 N s 184 -4.337216 7 N s
130 -4.280512 5 O s 101 3.782140 4 C s
Vector 117 Occ=0.000000D+00 E= 1.438930D+00
MO Center= -1.8D-01, 3.3D-01, -5.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.015787 4 C s 10 6.331990 1 C s
99 5.855606 4 C py 126 -5.741386 5 O s
155 4.592319 6 N s 226 -4.251230 10 H s
216 4.028347 9 H s 130 -3.717701 5 O s
69 3.579152 3 N px 184 -3.536021 7 N s
Vector 118 Occ=0.000000D+00 E= 1.476221D+00
MO Center= -2.3D-01, -1.4D-01, 2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.066022 5 O s 99 8.542534 4 C py
155 8.478718 6 N s 98 -6.858754 4 C px
159 6.121595 6 N s 156 -5.984655 6 N px
184 -3.717318 7 N s 130 -3.519337 5 O s
97 -3.321597 4 C s 10 -2.854053 1 C s
Vector 119 Occ=0.000000D+00 E= 1.487983D+00
MO Center= -1.5D-01, -1.1D-01, -9.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.432551 1 C s 99 4.800275 4 C py
68 4.550040 3 N s 126 -4.041707 5 O s
188 -3.182118 7 N s 6 -2.290748 1 C s
161 -2.210882 6 N py 24 -2.172937 1 C dxx
72 2.124496 3 N s 130 -2.100830 5 O s
Vector 120 Occ=0.000000D+00 E= 1.519682D+00
MO Center= 2.5D-01, 5.7D-01, -5.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.761462 4 C s 184 6.625559 7 N s
126 6.184970 5 O s 72 -4.908325 3 N s
99 -4.569293 4 C py 93 -4.360125 4 C s
157 4.113574 6 N py 114 -3.851087 4 C dyy
12 -3.268545 1 C py 101 3.191088 4 C s
Vector 121 Occ=0.000000D+00 E= 1.541895D+00
MO Center= -1.4D-01, -4.8D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.022107 1 C s 97 7.299729 4 C s
68 -6.874082 3 N s 14 5.997406 1 C s
72 -5.771211 3 N s 6 -5.243488 1 C s
24 -5.238256 1 C dxx 70 -4.752260 3 N py
69 -4.495292 3 N px 39 3.989770 2 O s
Vector 122 Occ=0.000000D+00 E= 1.556430D+00
MO Center= -5.7D-02, 9.3D-01, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.862420 4 C s 10 7.054434 1 C s
72 -6.967133 3 N s 101 5.426658 4 C s
126 5.412568 5 O s 159 -5.271912 6 N s
68 -5.206726 3 N s 93 -5.040879 4 C s
70 4.640884 3 N py 111 -4.640429 4 C dxx
Vector 123 Occ=0.000000D+00 E= 1.581361D+00
MO Center= -1.2D-01, 2.2D-01, -2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.794466 4 C s 68 -7.235068 3 N s
99 -6.759586 4 C py 126 6.150037 5 O s
69 -5.765856 3 N px 188 5.507357 7 N s
159 -5.395654 6 N s 101 4.279438 4 C s
93 -4.128236 4 C s 155 -3.525628 6 N s
Vector 124 Occ=0.000000D+00 E= 1.608120D+00
MO Center= 2.4D-01, 3.0D-01, 3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.956980 4 C s 155 -9.657012 6 N s
99 -8.504583 4 C py 156 8.425504 6 N px
159 -6.817422 6 N s 188 6.526123 7 N s
126 6.230350 5 O s 225 -5.290646 10 H s
68 -5.105674 3 N s 98 5.104757 4 C px
Vector 125 Occ=0.000000D+00 E= 1.654617D+00
MO Center= 8.2D-02, 1.1D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.313073 3 N s 155 -5.989975 6 N s
184 -4.765664 7 N s 69 4.361944 3 N px
156 3.499557 6 N px 11 2.945717 1 C px
215 2.916015 9 H s 64 -2.444650 3 N s
98 2.218197 4 C px 126 -1.916583 5 O s
Vector 126 Occ=0.000000D+00 E= 1.662757D+00
MO Center= 2.1D-01, 2.2D-02, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.947346 7 N s 39 2.688788 2 O s
26 -2.136481 1 C dxz 200 -1.795579 7 N dxz
68 1.783460 3 N s 157 1.135073 6 N py
206 -1.061593 8 H s 187 0.942157 7 N pz
11 -0.898642 1 C px 205 -0.881086 8 H s
Vector 127 Occ=0.000000D+00 E= 1.729337D+00
MO Center= 4.6D-01, 3.4D-01, 1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.814727 7 N s 39 -2.277046 2 O s
155 1.933236 6 N s 11 -1.876147 1 C px
12 -1.524501 1 C py 202 1.488623 7 N dyz
156 -1.479093 6 N px 70 1.410644 3 N py
173 1.359911 6 N dyz 93 -1.333435 4 C s
Vector 128 Occ=0.000000D+00 E= 1.737838D+00
MO Center= -1.4D-01, 9.0D-01, 3.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.355485 3 N s 12 -6.022531 1 C py
69 5.846336 3 N px 10 -4.476790 1 C s
97 -4.074784 4 C s 184 3.871521 7 N s
72 3.795339 3 N s 156 -3.416072 6 N px
155 3.345741 6 N s 39 -3.193727 2 O s
Vector 129 Occ=0.000000D+00 E= 1.814074D+00
MO Center= 2.0D-01, -5.4D-03, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.985127 4 C s 68 7.936349 3 N s
184 4.291855 7 N s 10 -3.191801 1 C s
155 3.145431 6 N s 157 2.559304 6 N py
69 2.446783 3 N px 159 2.367917 6 N s
99 2.299526 4 C py 98 -1.977938 4 C px
Vector 130 Occ=0.000000D+00 E= 1.854034D+00
MO Center= 1.2D-03, -8.1D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.581003 1 C s 155 -2.597750 6 N s
12 2.568262 1 C py 97 2.381449 4 C s
70 2.295424 3 N py 185 2.003560 7 N px
188 -1.823485 7 N s 98 1.637433 4 C px
68 -1.557228 3 N s 83 1.529843 3 N dxy
Vector 131 Occ=0.000000D+00 E= 1.872088D+00
MO Center= -1.8D-02, -7.7D-02, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.048851 7 N s 10 -8.131638 1 C s
159 -5.130647 6 N s 14 -4.910648 1 C s
11 -4.736574 1 C px 101 4.609836 4 C s
185 -4.249597 7 N px 188 4.013085 7 N s
68 3.850921 3 N s 70 3.735581 3 N py
Vector 132 Occ=0.000000D+00 E= 1.933712D+00
MO Center= 2.6D-01, -3.0D-01, 1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.601428 7 N s 155 -9.155026 6 N s
68 -7.519778 3 N s 157 5.276749 6 N py
186 5.093311 7 N py 159 4.595285 6 N s
97 4.330077 4 C s 188 -4.114641 7 N s
99 -3.775094 4 C py 10 -3.209947 1 C s
Vector 133 Occ=0.000000D+00 E= 1.967967D+00
MO Center= 2.5D-01, 2.5D-01, 3.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.188893 7 N s 68 9.126421 3 N s
12 -3.637674 1 C py 186 2.859707 7 N py
188 -2.539965 7 N s 157 2.254289 6 N py
27 -2.024204 1 C dyy 180 -1.953798 7 N s
126 1.921389 5 O s 10 -1.905405 1 C s
Vector 134 Occ=0.000000D+00 E= 1.982935D+00
MO Center= -2.0D-02, 2.7D-01, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.761719 3 N s 155 7.184708 6 N s
184 2.442865 7 N s 27 -2.430390 1 C dyy
159 -2.346438 6 N s 12 -2.176840 1 C py
87 -2.015314 3 N dzz 39 1.793198 2 O s
215 -1.746519 9 H s 11 1.704790 1 C px
Vector 135 Occ=0.000000D+00 E= 2.009617D+00
MO Center= 2.1D-01, -3.1D-01, 3.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.572879 7 N s 68 -4.558100 3 N s
11 -4.020358 1 C px 185 -3.827787 7 N px
155 -3.788609 6 N s 159 -3.783465 6 N s
156 3.326093 6 N px 98 2.705699 4 C px
188 2.628090 7 N s 97 2.337842 4 C s
Vector 136 Occ=0.000000D+00 E= 2.028743D+00
MO Center= 4.2D-01, 2.8D-01, 9.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.234199 6 N s 159 -11.532148 6 N s
68 -11.383916 3 N s 188 6.481453 7 N s
184 -6.407008 7 N s 101 4.313621 4 C s
72 4.188095 3 N s 225 -4.202773 10 H s
160 3.882285 6 N px 14 -3.845135 1 C s
Vector 137 Occ=0.000000D+00 E= 2.055657D+00
MO Center= -4.5D-02, -9.0D-01, -3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.199387 7 N s 155 -7.196602 6 N s
11 -4.622006 1 C px 185 -3.730007 7 N px
97 2.770490 4 C s 68 -2.513654 3 N s
98 2.022038 4 C px 156 1.975848 6 N px
28 1.853445 1 C dyz 6 -1.775372 1 C s
Vector 138 Occ=0.000000D+00 E= 2.145059D+00
MO Center= 1.2D-01, 1.6D-02, -2.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.441295 9 H s 225 4.539910 10 H s
184 4.367492 7 N s 82 -3.825410 3 N dxx
114 3.515804 4 C dyy 126 -3.484768 5 O s
99 3.408316 4 C py 39 -3.150184 2 O s
10 -2.915877 1 C s 159 2.870707 6 N s
Vector 139 Occ=0.000000D+00 E= 2.153452D+00
MO Center= 3.9D-01, 2.0D-01, 3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.680274 6 N s 188 -5.324965 7 N s
114 4.508865 4 C dyy 186 3.217822 7 N py
225 3.195981 10 H s 215 3.038312 9 H s
12 -2.828679 1 C py 126 -2.840530 5 O s
172 -2.507599 6 N dyy 190 -2.413690 7 N py
Vector 140 Occ=0.000000D+00 E= 2.190855D+00
MO Center= -2.0D-01, -1.2D+00, -7.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.589697 2 O s 205 -5.936179 8 H s
68 5.584030 3 N s 188 3.827133 7 N s
25 -3.543823 1 C dxy 184 -3.539421 7 N s
40 -3.504380 2 O px 43 -2.401130 2 O s
64 -2.360492 3 N s 114 2.172388 4 C dyy
Vector 141 Occ=0.000000D+00 E= 2.228972D+00
MO Center= 2.2D-01, -2.4D-01, -4.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.781842 7 N s 188 -8.982474 7 N s
155 -6.837468 6 N s 159 5.939500 6 N s
68 -5.318143 3 N s 101 -3.625116 4 C s
14 3.025002 1 C s 25 3.010275 1 C dxy
72 2.906277 3 N s 180 -2.708319 7 N s
Vector 142 Occ=0.000000D+00 E= 2.243051D+00
MO Center= -1.9D-01, 4.6D-01, 7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 3.549368 8 H s 188 3.480430 7 N s
159 -3.012160 6 N s 39 -2.842923 2 O s
184 -2.397888 7 N s 115 2.294634 4 C dyz
155 2.269703 6 N s 40 1.658208 2 O px
144 1.650981 5 O dyz 101 1.575019 4 C s
Vector 143 Occ=0.000000D+00 E= 2.258721D+00
MO Center= 3.2D-01, -3.9D-01, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.984878 7 N s 184 -5.551366 7 N s
39 -3.767722 2 O s 215 3.666079 9 H s
14 -3.617720 1 C s 12 -3.586447 1 C py
43 -2.697435 2 O s 201 2.508567 7 N dyy
16 -2.329118 1 C py 203 2.162005 7 N dzz
Vector 144 Occ=0.000000D+00 E= 2.290145D+00
MO Center= 1.7D-02, -6.3D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.053767 6 N s 27 2.810228 1 C dyy
114 -2.806195 4 C dyy 225 -2.744537 10 H s
184 2.644541 7 N s 215 2.616615 9 H s
24 -2.357897 1 C dxx 70 -2.273540 3 N py
205 -2.050203 8 H s 199 2.032099 7 N dxy
Vector 145 Occ=0.000000D+00 E= 2.384492D+00
MO Center= 3.0D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.992611 6 N s 225 -5.254613 10 H s
188 -5.131687 7 N s 155 -4.845370 6 N s
72 -4.064565 3 N s 169 3.943104 6 N dxx
112 3.840095 4 C dxy 39 -3.735381 2 O s
215 3.737759 9 H s 151 3.576111 6 N s
Vector 146 Occ=0.000000D+00 E= 2.535096D+00
MO Center= -1.5D-01, -1.1D+00, 2.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.146926 2 O s 12 5.008480 1 C py
41 4.298129 2 O py 225 -3.973202 10 H s
27 -2.991409 1 C dyy 6 -2.827401 1 C s
11 2.647762 1 C px 157 2.619050 6 N py
24 -2.397384 1 C dxx 156 2.346042 6 N px
Vector 147 Occ=0.000000D+00 E= 2.598716D+00
MO Center= -3.4D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.513309 1 C dxy 205 -3.044823 8 H s
159 -2.122234 6 N s 99 -1.826468 4 C py
68 1.810792 3 N s 69 1.617162 3 N px
188 1.612464 7 N s 215 1.608256 9 H s
126 1.502100 5 O s 70 -1.474926 3 N py
Vector 148 Occ=0.000000D+00 E= 2.673442D+00
MO Center= -1.3D-01, 1.4D+00, 6.7D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.823507 4 C dxy 159 -2.654659 6 N s
155 2.281076 6 N s 188 2.197142 7 N s
14 -1.949679 1 C s 25 1.662609 1 C dxy
141 1.623730 5 O dxy 101 1.613226 4 C s
172 -1.596733 6 N dyy 127 -1.472865 5 O px
Vector 149 Occ=0.000000D+00 E= 2.706298D+00
MO Center= -4.9D-01, 9.6D-01, 3.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.492538 5 O s 99 -6.291004 4 C py
128 -5.519038 5 O py 39 -4.948256 2 O s
12 -4.839960 1 C py 93 -3.994433 4 C s
114 -3.620441 4 C dyy 97 -3.354557 4 C s
155 -3.242181 6 N s 14 -3.074980 1 C s
Vector 150 Occ=0.000000D+00 E= 2.759174D+00
MO Center= -4.9D-01, -1.1D+00, 8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.591705 5 O s 184 6.614916 7 N s
39 -4.292951 2 O s 99 -4.068836 4 C py
155 -3.478006 6 N s 10 -3.444245 1 C s
128 -3.120992 5 O py 93 -2.941976 4 C s
25 -2.674120 1 C dxy 11 -2.606070 1 C px
Vector 151 Occ=0.000000D+00 E= 2.900697D+00
MO Center= -6.6D-02, 2.5D-01, 6.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.437716 4 C pz 69 1.277312 3 N px
9 1.188190 1 C pz 92 -1.006180 4 C pz
73 0.987388 3 N px 215 0.977854 9 H s
216 0.871560 9 H s 5 -0.834377 1 C pz
10 -0.783927 1 C s 100 -0.757407 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.932459D+00
MO Center= -1.0D-01, -2.0D-01, -5.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.098117 7 N s 9 -1.454074 1 C pz
11 -1.326864 1 C px 96 1.253649 4 C pz
39 -1.198768 2 O s 5 0.976408 1 C pz
10 -0.954775 1 C s 126 0.849842 5 O s
92 -0.830493 4 C pz 43 0.750425 2 O s
Vector 153 Occ=0.000000D+00 E= 3.065549D+00
MO Center= -3.6D-01, 2.7D-01, -8.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.383048 9 H s 225 -4.136602 10 H s
69 4.046519 3 N px 156 3.603637 6 N px
159 -3.565935 6 N s 188 2.805776 7 N s
184 2.619996 7 N s 39 2.137167 2 O s
72 1.866855 3 N s 27 -1.823402 1 C dyy
Vector 154 Occ=0.000000D+00 E= 3.177207D+00
MO Center= -1.5D-01, 3.4D-02, -4.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.949069 5 O s 39 5.856486 2 O s
184 -3.116136 7 N s 43 -3.062953 2 O s
130 -2.041886 5 O s 159 1.857918 6 N s
225 1.698203 10 H s 53 -1.683503 2 O dxx
58 -1.622444 2 O dzz 143 -1.517175 5 O dyy
Vector 155 Occ=0.000000D+00 E= 3.234590D+00
MO Center= -2.7D-01, 1.4D+00, -2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.652183 5 O s 184 6.163483 7 N s
99 -5.700497 4 C py 39 -5.606672 2 O s
155 -5.069220 6 N s 157 2.967917 6 N py
145 -2.751385 5 O dzz 143 -2.722847 5 O dyy
140 -2.601879 5 O dxx 122 -2.521732 5 O s
Vector 156 Occ=0.000000D+00 E= 3.260716D+00
MO Center= -1.6D-01, -5.1D-01, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.853219 2 O s 159 -3.009779 6 N s
69 -2.858577 3 N px 114 2.660525 4 C dyy
12 2.571652 1 C py 156 2.555288 6 N px
112 -2.481978 4 C dxy 225 -2.334383 10 H s
72 -2.253082 3 N s 188 2.243324 7 N s
Vector 157 Occ=0.000000D+00 E= 3.279646D+00
MO Center= -4.3D-02, 2.6D-01, -1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.159580 7 N s 10 2.110820 1 C s
107 1.302168 4 C dxz 11 1.115566 1 C px
39 -1.118612 2 O s 159 1.115758 6 N s
20 -1.060589 1 C dxz 188 -1.034489 7 N s
113 -0.862656 4 C dxz 156 -0.850046 6 N px
Vector 158 Occ=0.000000D+00 E= 3.309372D+00
MO Center= -1.3D-01, 6.8D-03, 6.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.709812 2 O s 184 1.516321 7 N s
188 1.358444 7 N s 68 -1.249728 3 N s
97 1.212072 4 C s 22 1.108797 1 C dyz
11 -1.076135 1 C px 43 -1.072047 2 O s
107 0.977317 4 C dxz 10 -0.925842 1 C s
Vector 159 Occ=0.000000D+00 E= 3.366617D+00
MO Center= -1.3D-01, -2.1D-01, 1.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.838094 2 O s 10 -1.532074 1 C s
97 1.162901 4 C s 20 1.130903 1 C dxz
205 -1.119127 8 H s 26 -1.108888 1 C dxz
215 -1.020390 9 H s 126 0.928361 5 O s
216 -0.902848 9 H s 22 -0.867227 1 C dyz
Vector 160 Occ=0.000000D+00 E= 3.386011D+00
MO Center= -3.3D-01, 1.7D-01, 1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.840634 4 C s 10 -3.364733 1 C s
68 -2.361609 3 N s 99 -2.236866 4 C py
155 -2.244640 6 N s 184 1.966094 7 N s
95 1.507107 4 C py 130 1.369868 5 O s
74 -1.352871 3 N py 11 -1.343846 1 C px
Vector 161 Occ=0.000000D+00 E= 3.410321D+00
MO Center= -8.7D-02, -5.1D-02, -6.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.694467 3 N s 97 -4.175757 4 C s
10 -3.995552 1 C s 39 -2.311196 2 O s
12 -2.277915 1 C py 69 2.151406 3 N px
155 1.865421 6 N s 156 -1.814728 6 N px
159 1.773758 6 N s 225 1.741332 10 H s
Vector 162 Occ=0.000000D+00 E= 3.440231D+00
MO Center= -5.9D-02, 1.8D-01, -1.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.492993 6 N s 184 -3.650291 7 N s
68 2.643010 3 N s 126 -2.406131 5 O s
25 2.313195 1 C dxy 98 -2.305709 4 C px
99 2.251500 4 C py 156 -2.176523 6 N px
97 -2.016383 4 C s 11 1.952066 1 C px
Vector 163 Occ=0.000000D+00 E= 3.472530D+00
MO Center= -8.7D-02, 2.0D-01, 2.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.655503 7 N s 126 2.286431 5 O s
155 -2.194941 6 N s 10 -2.148104 1 C s
68 2.034809 3 N s 12 -1.919559 1 C py
98 1.690497 4 C px 39 -1.525555 2 O s
112 -1.414850 4 C dxy 69 1.356309 3 N px
Vector 164 Occ=0.000000D+00 E= 3.542139D+00
MO Center= -1.7D-01, 2.3D-01, -4.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.604227 3 N s 69 2.359062 3 N px
99 2.213918 4 C py 112 -2.115317 4 C dxy
94 2.011360 4 C px 25 1.954525 1 C dxy
98 1.761770 4 C px 27 -1.678325 1 C dyy
39 1.669027 2 O s 97 -1.518234 4 C s
Vector 165 Occ=0.000000D+00 E= 3.558973D+00
MO Center= 1.5D-01, -4.0D-02, 2.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.364140 1 C s 69 -2.854384 3 N px
72 -2.821065 3 N s 159 2.675555 6 N s
68 -2.436697 3 N s 155 -2.348087 6 N s
70 2.267356 3 N py 215 -2.176259 9 H s
126 1.924279 5 O s 25 -1.794194 1 C dxy
Vector 166 Occ=0.000000D+00 E= 3.585279D+00
MO Center= -1.5D-01, 1.6D-01, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.367537 4 C s 10 -2.984067 1 C s
155 -2.845314 6 N s 70 -2.744950 3 N py
99 -2.374618 4 C py 39 -2.199135 2 O s
215 -2.067164 9 H s 126 2.038600 5 O s
188 1.962460 7 N s 112 1.826298 4 C dxy
Vector 167 Occ=0.000000D+00 E= 3.657100D+00
MO Center= 9.0D-02, -8.1D-01, 1.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.883502 7 N s 39 -5.278771 2 O s
155 -3.824511 6 N s 159 -3.678953 6 N s
188 3.353703 7 N s 126 3.335243 5 O s
185 -2.863912 7 N px 7 -2.553807 1 C px
41 -2.529101 2 O py 101 2.495939 4 C s
Vector 168 Occ=0.000000D+00 E= 3.676358D+00
MO Center= 1.6D-01, 4.0D-01, -1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.752833 5 O s 10 2.554257 1 C s
215 -1.722246 9 H s 184 -1.599186 7 N s
95 1.485860 4 C py 188 -1.476846 7 N s
159 1.409188 6 N s 72 -1.362774 3 N s
114 1.319897 4 C dyy 69 -1.292297 3 N px
Vector 169 Occ=0.000000D+00 E= 3.693701D+00
MO Center= 2.5D-01, 7.8D-02, -7.3D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.919500 1 C s 39 -2.558148 2 O s
126 -1.886255 5 O s 68 1.743325 3 N s
97 1.670319 4 C s 8 -1.594258 1 C py
112 -1.586986 4 C dxy 95 1.232178 4 C py
24 -1.125558 1 C dxx 73 -1.086781 3 N px
Vector 170 Occ=0.000000D+00 E= 3.770762D+00
MO Center= -1.7D-01, -5.8D-02, 1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.601285 4 C s 10 2.423297 1 C s
68 -2.020326 3 N s 155 -1.820858 6 N s
156 1.800917 6 N px 99 -1.747789 4 C py
126 1.749783 5 O s 225 -1.352077 10 H s
159 -1.280053 6 N s 12 1.099477 1 C py
Vector 171 Occ=0.000000D+00 E= 3.797141D+00
MO Center= -9.8D-01, -1.9D+00, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.191132 5 O s 159 -1.992436 6 N s
12 -1.780792 1 C py 155 -1.763298 6 N s
184 1.672235 7 N s 188 1.648158 7 N s
10 -1.509138 1 C s 39 -1.343644 2 O s
25 1.314191 1 C dxy 99 -1.290988 4 C py
Vector 172 Occ=0.000000D+00 E= 3.853442D+00
MO Center= -4.2D-01, -1.4D-01, 3.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.484485 3 N s 99 3.582014 4 C py
69 3.200282 3 N px 126 -3.082810 5 O s
10 -3.044816 1 C s 97 -3.045721 4 C s
155 2.992789 6 N s 72 2.748054 3 N s
12 -2.614115 1 C py 156 -2.054465 6 N px
Vector 173 Occ=0.000000D+00 E= 3.911605D+00
MO Center= 2.7D-01, 6.6D-01, -3.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.478713 4 C s 184 2.842916 7 N s
112 -2.282158 4 C dxy 226 -2.004094 10 H s
157 1.857496 6 N py 188 1.856443 7 N s
93 -1.820721 4 C s 111 -1.633459 4 C dxx
160 1.641262 6 N px 70 1.418778 3 N py
Vector 174 Occ=0.000000D+00 E= 3.951492D+00
MO Center= 1.0D+00, -1.7D-01, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.018174 7 N s 39 -1.108485 2 O s
183 -1.100416 7 N pz 155 -1.060094 6 N s
188 1.058666 7 N s 11 -0.973582 1 C px
97 0.875866 4 C s 179 0.879422 7 N pz
101 0.776389 4 C s 68 -0.737755 3 N s
Vector 175 Occ=0.000000D+00 E= 3.997668D+00
MO Center= -5.5D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.244628 3 N s 155 3.750526 6 N s
184 -3.535758 7 N s 99 3.465226 4 C py
126 -2.822489 5 O s 97 -2.727404 4 C s
69 2.483197 3 N px 11 2.078030 1 C px
188 -1.794063 7 N s 72 1.652263 3 N s
Vector 176 Occ=0.000000D+00 E= 4.059085D+00
MO Center= -3.0D-01, -1.5D-02, -9.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.072260 3 N s 25 1.619242 1 C dxy
39 -1.564083 2 O s 69 1.517245 3 N px
216 1.299940 9 H s 12 -1.244295 1 C py
73 1.162648 3 N px 226 -1.133247 10 H s
72 1.087240 3 N s 99 0.783918 4 C py
Vector 177 Occ=0.000000D+00 E= 4.079636D+00
MO Center= -2.7D-01, -4.7D-02, -6.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.199802 1 C s 25 1.524498 1 C dxy
97 1.471448 4 C s 215 -1.335511 9 H s
72 -1.244025 3 N s 70 -1.229446 3 N py
39 -1.076272 2 O s 69 -1.007973 3 N px
67 -0.967376 3 N pz 99 -0.961118 4 C py
Vector 178 Occ=0.000000D+00 E= 4.102800D+00
MO Center= 8.1D-01, 3.3D-02, 2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.406059 1 C dxy 39 -1.262039 2 O s
157 1.072984 6 N py 184 0.989526 7 N s
154 -0.983612 6 N pz 158 0.881359 6 N pz
10 0.811371 1 C s 27 0.789466 1 C dyy
183 0.783524 7 N pz 159 0.773990 6 N s
Vector 179 Occ=0.000000D+00 E= 4.145291D+00
MO Center= 1.6D-01, 3.1D-01, -3.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.406142 3 N s 98 -2.699588 4 C px
155 2.512514 6 N s 12 -2.325903 1 C py
157 2.147825 6 N py 159 2.101792 6 N s
126 -2.055575 5 O s 156 -2.025908 6 N px
69 1.863500 3 N px 99 1.867371 4 C py
Vector 180 Occ=0.000000D+00 E= 4.184014D+00
MO Center= -7.1D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.896790 4 C s 72 -2.625310 3 N s
184 1.774248 7 N s 101 1.570183 4 C s
206 -1.462930 8 H s 68 -1.333472 3 N s
99 -1.336080 4 C py 225 -1.333357 10 H s
39 1.285969 2 O s 111 -1.207017 4 C dxx
Vector 181 Occ=0.000000D+00 E= 4.234263D+00
MO Center= -1.1D+00, -4.0D-01, 2.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.660089 1 C s 70 1.946600 3 N py
27 1.881085 1 C dyy 99 1.866824 4 C py
126 -1.662290 5 O s 184 -1.638603 7 N s
83 1.491248 3 N dxy 157 -1.478435 6 N py
159 1.433370 6 N s 12 1.419847 1 C py
Vector 182 Occ=0.000000D+00 E= 4.244337D+00
MO Center= 5.0D-01, -1.0D-01, 4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.393553 3 N s 155 4.366306 6 N s
156 -2.641972 6 N px 99 2.543915 4 C py
114 -2.483129 4 C dyy 69 2.146711 3 N px
226 1.953919 10 H s 93 -1.942456 4 C s
12 -1.793865 1 C py 95 1.771099 4 C py
Vector 183 Occ=0.000000D+00 E= 4.313470D+00
MO Center= 5.3D-01, 6.2D-01, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.420438 4 C s 68 -4.864657 3 N s
156 3.466573 6 N px 69 -3.360864 3 N px
155 -2.882543 6 N s 99 -2.552134 4 C py
114 2.542275 4 C dyy 112 -2.217852 4 C dxy
10 2.023290 1 C s 184 -1.593424 7 N s
Vector 184 Occ=0.000000D+00 E= 4.871180D+00
MO Center= 2.2D-01, 4.8D-02, 1.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.455974 7 N s 80 1.305887 3 N dyz
167 1.032880 6 N dyz 86 -0.891823 3 N dyz
11 -0.855902 1 C px 173 -0.846004 6 N dyz
196 0.797757 7 N dyz 202 -0.718184 7 N dyz
70 0.690475 3 N py 185 -0.565565 7 N px
Vector 185 Occ=0.000000D+00 E= 4.907205D+00
MO Center= 1.1D+00, -1.7D-02, 2.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.236026 6 N dxz 6 1.069422 1 C s
10 -1.058106 1 C s 184 -1.032837 7 N s
194 0.946451 7 N dxz 97 -0.923154 4 C s
171 -0.891894 6 N dxz 24 0.867055 1 C dxx
196 0.852480 7 N dyz 68 0.818100 3 N s
Vector 186 Occ=0.000000D+00 E= 4.916772D+00
MO Center= 8.8D-01, -3.7D-01, 1.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.245595 1 C s 184 -3.236567 7 N s
24 2.412995 1 C dxx 27 2.204230 1 C dyy
181 1.926081 7 N px 185 1.934098 7 N px
10 -1.742271 1 C s 198 -1.605804 7 N dxx
43 1.547670 2 O s 7 1.508860 1 C px
Vector 187 Occ=0.000000D+00 E= 4.954068D+00
MO Center= 4.3D-01, -3.0D-01, 2.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.546459 1 C s 184 -2.022432 7 N s
97 -1.910226 4 C s 155 1.386855 6 N s
93 1.266715 4 C s 196 1.141216 7 N dyz
66 -1.106543 3 N py 83 -1.086251 3 N dxy
95 -1.020974 4 C py 202 -0.953036 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.962670D+00
MO Center= 7.0D-01, -3.2D-01, 1.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.311408 1 C s 97 -2.097988 4 C s
184 -1.839616 7 N s 155 1.776482 6 N s
194 1.031325 7 N dxz 93 1.009647 4 C s
196 -0.984421 7 N dyz 6 -0.978927 1 C s
66 -0.937601 3 N py 83 -0.802424 3 N dxy
Vector 189 Occ=0.000000D+00 E= 5.003276D+00
MO Center= 2.6D-01, 3.3D-01, 4.1D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.553504 4 C s 184 1.342220 7 N s
10 -1.278533 1 C s 155 -1.239246 6 N s
167 1.211145 6 N dyz 80 -1.082398 3 N dyz
70 -1.016722 3 N py 86 0.987039 3 N dyz
173 -0.982667 6 N dyz 68 -0.912846 3 N s
Vector 190 Occ=0.000000D+00 E= 5.050864D+00
MO Center= -6.2D-01, -9.3D-02, 1.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.536950 7 N s 68 1.836973 3 N s
78 1.645794 3 N dxz 84 -1.541015 3 N dxz
69 1.472426 3 N px 10 -1.183277 1 C s
12 -0.816573 1 C py 157 0.809167 6 N py
27 -0.668659 1 C dyy 215 0.648978 9 H s
Vector 191 Occ=0.000000D+00 E= 5.075880D+00
MO Center= 6.9D-01, 6.2D-02, 8.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.226917 6 N dxz 171 -1.225446 6 N dxz
194 -1.113040 7 N dxz 200 1.088563 7 N dxz
184 0.925636 7 N s 97 -0.869356 4 C s
26 0.810062 1 C dxz 80 0.724625 3 N dyz
10 -0.703634 1 C s 86 -0.676596 3 N dyz
Vector 192 Occ=0.000000D+00 E= 5.089068D+00
MO Center= 1.3D-01, 4.8D-01, 5.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.782318 3 N s 184 2.740731 7 N s
97 -2.395767 4 C s 188 -2.247724 7 N s
157 2.152429 6 N py 159 2.019392 6 N s
186 1.749441 7 N py 126 1.589747 5 O s
155 -1.465193 6 N s 10 -1.431822 1 C s
Vector 193 Occ=0.000000D+00 E= 5.114157D+00
MO Center= 8.8D-02, -5.8D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.139909 3 N s 184 2.508088 7 N s
10 -2.338737 1 C s 155 1.740318 6 N s
97 -1.606115 4 C s 188 1.486730 7 N s
185 -1.438729 7 N px 215 -1.237322 9 H s
159 -1.210186 6 N s 65 -1.022953 3 N px
Vector 194 Occ=0.000000D+00 E= 5.131033D+00
MO Center= -2.5D-01, -4.6D-01, -1.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.061224 3 N s 184 -1.671946 7 N s
69 1.604349 3 N px 215 1.516219 9 H s
99 1.398720 4 C py 82 -1.230482 3 N dxx
64 -1.211298 3 N s 155 -1.177526 6 N s
6 -1.026128 1 C s 65 0.919063 3 N px
Vector 195 Occ=0.000000D+00 E= 5.144088D+00
MO Center= 5.8D-01, -3.0D-02, 1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.288067 6 N s 170 -2.037040 6 N dxy
156 -1.570625 6 N px 157 1.576387 6 N py
93 -1.495250 4 C s 126 1.437261 5 O s
14 -1.398281 1 C s 98 -1.373239 4 C px
101 1.296725 4 C s 68 -1.263157 3 N s
Vector 196 Occ=0.000000D+00 E= 5.208297D+00
MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.486276 5 O pz 121 -1.200499 5 O pz
129 -0.865942 5 O pz 10 0.636077 1 C s
133 0.500215 5 O pz 171 0.490138 6 N dxz
84 -0.487412 3 N dxz 104 -0.468093 4 C pz
78 0.429767 3 N dxz 159 0.385567 6 N s
Vector 197 Occ=0.000000D+00 E= 5.236630D+00
MO Center= -9.8D-02, 1.5D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.691996 7 N s 83 -2.657963 3 N dxy
99 -2.133085 4 C py 126 1.939319 5 O s
170 -1.842683 6 N dxy 77 1.539076 3 N dxy
12 -1.375745 1 C py 157 1.334183 6 N py
185 -1.259548 7 N px 43 -1.180373 2 O s
Vector 198 Occ=0.000000D+00 E= 5.274462D+00
MO Center= 4.5D-01, -1.1D-01, 1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.431362 6 N s 184 -4.843364 7 N s
159 -3.585486 6 N s 188 2.738835 7 N s
186 -2.495597 7 N py 12 2.115555 1 C py
39 1.620650 2 O s 68 1.606696 3 N s
190 1.490524 7 N py 199 1.494898 7 N dxy
Vector 199 Occ=0.000000D+00 E= 5.295150D+00
MO Center= 1.3D-03, -4.3D-01, 7.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.604008 7 N s 155 -3.852397 6 N s
185 -1.701534 7 N px 11 -1.508202 1 C px
97 1.508943 4 C s 126 1.445212 5 O s
188 1.419828 7 N s 98 1.368870 4 C px
101 1.213747 4 C s 199 -1.190400 7 N dxy
Vector 200 Occ=0.000000D+00 E= 5.320985D+00
MO Center= 1.0D+00, 1.4D-01, 9.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.136531 6 N s 101 1.732331 4 C s
99 1.669638 4 C py 188 1.671173 7 N s
11 -1.402372 1 C px 97 1.362684 4 C s
186 -1.336937 7 N py 14 -1.303650 1 C s
93 -1.212429 4 C s 130 -1.188253 5 O s
Vector 201 Occ=0.000000D+00 E= 5.393124D+00
MO Center= -2.3D-01, 1.0D+00, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.408197 7 N s 10 2.228573 1 C s
159 1.870477 6 N s 14 1.728783 1 C s
11 1.494278 1 C px 101 -1.362615 4 C s
70 -1.355711 3 N py 98 -1.246997 4 C px
97 -1.213089 4 C s 184 -1.137158 7 N s
Vector 202 Occ=0.000000D+00 E= 5.600273D+00
MO Center= 9.2D-01, -4.3D-01, 1.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.280847 7 N s 155 -3.621399 6 N s
159 3.073278 6 N s 188 -2.790229 7 N s
25 2.196014 1 C dxy 101 -2.067582 4 C s
180 -2.002809 7 N s 97 -1.864160 4 C s
225 1.582092 10 H s 203 -1.559000 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.734243D+00
MO Center= 2.2D-01, 1.6D-01, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.741695 9 H s 72 2.475883 3 N s
112 -1.976701 4 C dxy 152 1.747114 6 N px
10 -1.716787 1 C s 184 1.652277 7 N s
69 1.540739 3 N px 159 -1.524740 6 N s
225 -1.495976 10 H s 68 -1.426704 3 N s
Vector 204 Occ=0.000000D+00 E= 5.794616D+00
MO Center= -8.3D-02, 1.2D-01, -8.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.872853 7 N s 159 -2.491320 6 N s
98 1.832023 4 C px 114 -1.798319 4 C dyy
126 1.628134 5 O s 97 1.612044 4 C s
170 1.617109 6 N dxy 225 -1.603685 10 H s
156 1.549224 6 N px 112 -1.526260 4 C dxy
Vector 205 Occ=0.000000D+00 E= 5.826641D+00
MO Center= 5.1D-02, -1.3D+00, 3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.911836 7 N s 27 -1.443003 1 C dyy
205 -1.208247 8 H s 12 -1.200614 1 C py
11 -1.172947 1 C px 159 -1.137572 6 N s
36 -1.059717 2 O px 153 1.050749 6 N py
25 -1.025348 1 C dxy 182 0.950736 7 N py
Vector 206 Occ=0.000000D+00 E= 5.908578D+00
MO Center= -2.0D-01, -1.5D-01, -4.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.310239 4 C dxy 155 2.279590 6 N s
184 -2.099315 7 N s 11 1.595538 1 C px
25 1.498847 1 C dxy 7 1.482859 1 C px
188 -1.419637 7 N s 82 1.308046 3 N dxx
27 -1.254097 1 C dyy 114 -1.213418 4 C dyy
Vector 207 Occ=0.000000D+00 E= 5.987095D+00
MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.643329 3 N s 225 3.212250 10 H s
155 -2.862152 6 N s 215 -2.752266 9 H s
170 -2.383817 6 N dxy 82 1.691624 3 N dxx
159 1.526881 6 N s 156 -1.496149 6 N px
226 1.491526 10 H s 160 -1.448229 6 N px
Vector 208 Occ=0.000000D+00 E= 6.271680D+00
MO Center= -2.9D-01, -1.7D+00, -1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.284165 3 N s 155 2.044026 6 N s
27 -1.883009 1 C dyy 8 1.540039 1 C py
37 1.531673 2 O py 25 -1.309971 1 C dxy
36 1.305660 2 O px 7 1.089292 1 C px
170 1.091620 6 N dxy 114 -0.994530 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.614383D+00
MO Center= -3.7D-01, 1.8D+00, -2.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.380640 4 C dyy 95 2.866288 4 C py
124 2.370152 5 O py 112 -2.321826 4 C dxy
93 2.240644 4 C s 126 -1.825848 5 O s
143 -1.680399 5 O dyy 128 1.518639 5 O py
155 -1.524530 6 N s 159 1.310811 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843972D+00
MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.868933 5 O dxz 142 -0.979549 5 O dxz
138 0.594087 5 O dyz 113 0.505173 4 C dxz
144 -0.311421 5 O dyz 86 0.226858 3 N dyz
171 0.171018 6 N dxz 173 -0.169312 6 N dyz
158 -0.149375 6 N pz 115 0.145122 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.905717D+00
MO Center= -4.9D-01, 1.7D+00, -3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.238618 4 C dyy 112 1.213569 4 C dxy
126 1.059203 5 O s 95 -0.850135 4 C py
139 -0.847699 5 O dzz 134 0.833377 5 O dxx
159 -0.809569 6 N s 99 -0.794315 4 C py
188 0.788659 7 N s 93 -0.687938 4 C s
Vector 212 Occ=0.000000D+00 E= 6.924394D+00
MO Center= -4.6D-01, -1.7D+00, -4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.028755 1 C dxy 47 -0.803613 2 O dxx
52 0.800061 2 O dzz 49 -0.781883 2 O dxz
24 -0.718605 1 C dxx 27 0.612833 1 C dyy
184 -0.612458 7 N s 58 -0.577909 2 O dzz
85 0.579070 3 N dyy 70 -0.573993 3 N py
Vector 213 Occ=0.000000D+00 E= 6.968538D+00
MO Center= -4.6D-01, -2.2D+00, -5.3D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.930233 2 O dyz 184 -1.497985 7 N s
57 -1.337966 2 O dyz 68 0.835758 3 N s
11 0.718244 1 C px 28 -0.661902 1 C dyz
97 -0.516844 4 C s 42 -0.487075 2 O pz
27 0.434830 1 C dyy 39 -0.400839 2 O s
Vector 214 Occ=0.000000D+00 E= 7.088367D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.912245 5 O dyz 144 -1.429605 5 O dyz
115 -1.008399 4 C dyz 136 -0.595993 5 O dxz
129 0.547546 5 O pz 142 0.447435 5 O dxz
113 0.365805 4 C dxz 84 -0.294737 3 N dxz
171 0.261486 6 N dxz 215 0.245310 9 H s
Vector 215 Occ=0.000000D+00 E= 7.137092D+00
MO Center= -4.7D-01, -2.2D+00, -4.9D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.212085 2 O s 25 -1.671631 1 C dxy
205 -1.412637 8 H s 49 1.346820 2 O dxz
24 -1.260951 1 C dxx 40 -1.231214 2 O px
48 1.148193 2 O dxy 41 0.997229 2 O py
55 -1.001788 2 O dxz 54 -0.993130 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.276719D+00
MO Center= -4.8D-01, -2.9D-01, -3.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.549423 5 O s 39 3.374845 2 O s
114 -1.648716 4 C dyy 128 -1.642614 5 O py
27 -1.471452 1 C dyy 159 -1.382868 6 N s
111 -1.269443 4 C dxx 41 1.224498 2 O py
54 1.207925 2 O dxy 6 -1.196406 1 C s
Vector 217 Occ=0.000000D+00 E= 7.308860D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.380556 4 C dxy 135 -1.698264 5 O dxy
141 1.635250 5 O dxy 184 -1.102166 7 N s
127 -1.071931 5 O px 159 0.962270 6 N s
114 0.901125 4 C dyy 111 -0.704507 4 C dxx
64 -0.664522 3 N s 151 0.630555 6 N s
Vector 218 Occ=0.000000D+00 E= 7.369340D+00
MO Center= -4.8D-01, -9.4D-04, -3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.665002 5 O s 39 -4.914434 2 O s
99 -2.790909 4 C py 128 -2.331535 5 O py
184 2.261718 7 N s 114 -2.171726 4 C dyy
12 -2.044628 1 C py 159 -1.785791 6 N s
27 1.726626 1 C dyy 111 -1.670427 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.420933D+00
MO Center= -4.7D-01, -2.0D+00, -5.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.972041 5 O s 39 -2.696266 2 O s
12 -2.654796 1 C py 41 -2.204849 2 O py
27 1.463203 1 C dyy 40 -1.387686 2 O px
114 -1.371391 4 C dyy 205 -1.372980 8 H s
99 -1.363829 4 C py 43 -1.278756 2 O s
Vector 220 Occ=0.000000D+00 E= 8.783584D+00
MO Center= -5.5D-02, -8.4D-01, 6.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.038590 1 C s 6 5.515228 1 C s
97 3.446841 4 C s 18 -3.079293 1 C dxx
23 -3.081834 1 C dzz 21 -3.048947 1 C dyy
27 -3.010891 1 C dyy 24 -2.957917 1 C dxx
29 -2.899340 1 C dzz 72 -2.109693 3 N s
Vector 221 Occ=0.000000D+00 E= 8.876988D+00
MO Center= -1.3D-01, 1.0D+00, -6.8D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.066612 4 C s 93 5.435514 4 C s
159 -3.786826 6 N s 114 -3.198526 4 C dyy
188 3.166850 7 N s 108 -3.053959 4 C dyy
110 -3.013540 4 C dzz 105 -2.987551 4 C dxx
116 -2.842893 4 C dzz 111 -2.815614 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273290D+01
MO Center= 1.1D+00, -1.1D-01, 1.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.007250 7 N s 155 -6.050436 6 N s
188 -4.974018 7 N s 180 4.747106 7 N s
159 4.364344 6 N s 151 -3.938008 6 N s
14 2.779079 1 C s 101 -2.485934 4 C s
192 -2.427666 7 N dxx 197 -2.436622 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.280253D+01
MO Center= -8.7D-01, 2.2D-02, 2.5D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.773545 3 N s 64 6.433791 3 N s
81 -3.265122 3 N dzz 79 -3.223657 3 N dyy
76 -3.199121 3 N dxx 82 -2.989795 3 N dxx
85 -2.924680 3 N dyy 87 -2.810398 3 N dzz
72 -1.934949 3 N s 60 -1.880365 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287453D+01
MO Center= 1.2D+00, 7.3D-02, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.191590 6 N s 155 4.988421 6 N s
180 4.747939 7 N s 184 4.095317 7 N s
166 -2.510020 6 N dyy 168 -2.467092 6 N dzz
163 -2.427884 6 N dxx 195 -2.202237 7 N dyy
172 -2.139656 6 N dyy 197 -2.127812 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.766866D+01
MO Center= -4.7D-01, -1.9D+00, -5.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.314383 2 O s 39 6.167743 2 O s
50 -3.173859 2 O dyy 47 -3.154228 2 O dxx
52 -3.167719 2 O dzz 53 -2.655881 2 O dxx
56 -2.652302 2 O dyy 58 -2.646700 2 O dzz
122 2.456134 5 O s 43 -2.344373 2 O s
Vector 226 Occ=0.000000D+00 E= 1.778218D+01
MO Center= -5.0D-01, 1.9D+00, -3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.030156 5 O s 122 7.073855 5 O s
137 -3.178235 5 O dyy 134 -3.160098 5 O dxx
139 -3.165739 5 O dzz 99 -2.838565 4 C py
39 -2.799265 2 O s 140 -2.802878 5 O dxx
145 -2.800681 5 O dzz 143 -2.662020 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.577834D+01
MO Center= -1.1D-01, 9.0D-01, -3.5D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.769506 4 C s 93 4.841246 4 C s
159 -4.454926 6 N s 89 -4.295049 4 C s
188 3.792777 7 N s 10 -3.260797 1 C s
111 -3.204172 4 C dxx 114 -3.183968 4 C dyy
116 -3.183806 4 C dzz 110 -2.710251 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.583514D+01
MO Center= -5.8D-02, -7.5D-01, 6.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.120741 1 C s 97 5.217293 4 C s
6 4.969925 1 C s 2 -4.303779 1 C s
29 -3.188255 1 C dzz 27 -3.047171 1 C dyy
24 -2.997435 1 C dxx 23 -2.715624 1 C dzz
18 -2.609362 1 C dxx 21 -2.587360 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.023268D+01
MO Center= 8.2D-01, -2.7D-01, 2.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.635527 7 N s 180 4.137992 7 N s
188 -3.629224 7 N s 176 -3.424977 7 N s
68 3.201989 3 N s 155 3.074553 6 N s
151 2.679087 6 N s 147 -2.135545 6 N s
201 -2.112555 7 N dyy 203 -2.055306 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.121616D+01
MO Center= 9.6D-01, 8.2D-02, 1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.357013 6 N s 184 -7.115790 7 N s
188 5.640293 7 N s 159 -5.006230 6 N s
68 3.563118 3 N s 147 -3.272783 6 N s
151 3.166951 6 N s 101 3.087309 4 C s
14 -2.904389 1 C s 180 -2.840441 7 N s
Vector 231 Occ=0.000000D+00 E= 5.129467D+01
MO Center= -3.6D-01, 1.7D-01, 2.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.304098 3 N s 64 4.175281 3 N s
155 -4.013018 6 N s 60 -3.876187 3 N s
159 2.901279 6 N s 82 -2.882322 3 N dxx
72 -2.765733 3 N s 85 -2.721186 3 N dyy
87 -2.564362 3 N dzz 151 -2.481857 6 N s
Vector 232 Occ=0.000000D+00 E= 6.705041D+01
MO Center= -4.8D-01, 1.7D-02, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.225926 5 O s 39 4.160557 2 O s
35 3.757324 2 O s 122 3.619758 5 O s
31 -3.068641 2 O s 118 -3.071996 5 O s
30 1.918868 2 O s 117 1.922806 5 O s
43 -1.875554 2 O s 140 -1.802885 5 O dxx
Vector 233 Occ=0.000000D+00 E= 6.738335D+01
MO Center= -4.8D-01, 3.9D-03, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.329898 5 O s 39 -5.264287 2 O s
35 -3.626819 2 O s 122 3.475133 5 O s
31 3.096110 2 O s 118 -3.083070 5 O s
184 2.671388 7 N s 99 -2.535663 4 C py
155 -2.340656 6 N s 30 -1.928235 2 O s
center of mass
--------------
x = 0.02186540 y = 0.01990960 z = -0.00623775
moments of inertia (a.u.)
------------------
799.982205419538 -6.417896644961 -2.123536942998
-6.417896644961 236.907448308910 2.872246621780
-2.123536942998 2.872246621780 1034.714048669870
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.819069 -0.403252 -0.403252 -0.012565
1 0 1 0 -0.907019 -0.403958 -0.403958 -0.099103
1 0 0 1 0.240099 0.136744 0.136744 -0.033388
2 2 0 0 -23.583194 -78.877513 -78.877513 134.171832
2 1 1 0 8.143536 -2.345685 -2.345685 12.834905
2 1 0 1 -0.653152 -0.602334 -0.602334 0.551516
2 0 2 0 -36.493254 -224.498868 -224.498868 412.504483
2 0 1 1 -1.595992 0.898265 0.898265 -3.392522
2 0 0 2 -29.651841 -15.302258 -15.302258 0.952676
Line search:
step= 1.00 grad=-6.8D-04 hess= 5.0D-04 energy= -392.700664 mode=downhill
new step= 0.68 predicted energy= -392.700716
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 C 6.0000 -0.05111162 -1.04450255 0.00835235
2 O 8.0000 -0.47069751 -2.31434103 -0.05060816
3 N 7.0000 -0.90350829 0.03177556 0.02046936
4 C 6.0000 -0.12068528 1.19803755 -0.00705396
5 O 8.0000 -0.49681335 2.34276525 -0.03306209
6 N 7.0000 1.14071663 0.67617327 0.00591836
7 N 7.0000 1.18413697 -0.70836132 0.02353569
8 H 1.0000 -1.28160822 -2.42440804 0.45309610
9 H 1.0000 -1.89279135 0.03611894 -0.15411441
10 H 1.0000 1.99136794 1.20699049 0.00111557
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.3639087970
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0084711058 -0.0672408326 -0.0226966166
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 140.9
Time prior to 1st pass: 141.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7006996064 -6.95D+02 6.23D-05 1.96D-04 148.3
d= 0,ls=0.0,diis 2 -392.7007153491 -1.57D-05 1.75D-05 2.06D-05 155.7
d= 0,ls=0.0,diis 3 -392.7007169833 -1.63D-06 5.87D-06 5.09D-06 163.0
d= 0,ls=0.0,diis 4 -392.7007174472 -4.64D-07 1.76D-06 3.81D-07 170.3
Total DFT energy = -392.700717447182
One electron energy = -1133.786259052867
Coulomb energy = 488.539981453776
Exchange-Corr. energy = -49.818348645085
Nuclear repulsion energy = 302.363908796995
Numeric. integr. density = 51.999998804548
Total iterative time = 29.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970263D+01
MO Center= -4.7D-01, -2.3D+00, -5.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553966 2 O s 31 0.464510 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960489D+01
MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553953 5 O s 118 0.464625 5 O s
126 0.029109 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482495D+01
MO Center= 1.1D+00, 6.8D-01, 5.9D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560350 6 N s 147 0.458801 6 N s
155 0.039275 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482271D+01
MO Center= -9.0D-01, 3.2D-02, 2.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560339 3 N s 60 0.458801 3 N s
68 0.038348 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479319D+01
MO Center= 1.2D+00, -7.1D-01, 2.4D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560365 7 N s 176 0.458777 7 N s
184 0.041386 7 N s 188 -0.030686 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069443D+01
MO Center= -5.1D-02, -1.0D+00, 8.4D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453236 1 C s
10 0.067810 1 C s 6 0.028063 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069278D+01
MO Center= -1.2D-01, 1.2D+00, -7.0D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566491 4 C s 89 0.453290 4 C s
97 0.068826 4 C s 93 0.026685 4 C s
Vector 8 Occ=2.000000D+00 E=-1.257379D+00
MO Center= -2.5D-01, -1.3D+00, 1.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.392912 2 O s 39 0.243248 2 O s
6 0.209193 1 C s 64 0.161808 3 N s
180 0.146064 7 N s 151 0.137884 6 N s
31 -0.134341 2 O s 93 0.102813 4 C s
10 0.096057 1 C s 2 -0.087426 1 C s
Vector 9 Occ=2.000000D+00 E=-1.210489D+00
MO Center= -8.6D-02, 5.4D-02, 6.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.288316 2 O s 122 -0.228738 5 O s
151 -0.224003 6 N s 39 0.210377 2 O s
93 -0.206272 4 C s 126 -0.176227 5 O s
64 -0.152085 3 N s 180 -0.123351 7 N s
31 -0.098660 2 O s 97 -0.098081 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150328D+00
MO Center= -3.6D-02, 1.1D+00, -9.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.392553 5 O s 126 0.261074 5 O s
180 -0.202509 7 N s 151 -0.170369 6 N s
118 -0.135120 5 O s 35 0.126400 2 O s
93 0.112398 4 C s 95 0.109494 4 C py
91 0.093071 4 C py 6 -0.089088 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047539D+00
MO Center= -2.5D-01, 7.5D-02, -4.7D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424540 3 N s 151 -0.230333 6 N s
68 0.176776 3 N s 180 -0.172247 7 N s
60 -0.145571 3 N s 155 -0.126289 6 N s
59 -0.093791 3 N s 184 -0.084891 7 N s
147 0.081437 6 N s 7 -0.078173 1 C px
Vector 12 Occ=2.000000D+00 E=-9.444964D-01
MO Center= 6.2D-01, -1.9D-02, 1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.299945 6 N s 180 -0.290822 7 N s
6 -0.221485 1 C s 155 0.147292 6 N s
122 -0.136626 5 O s 93 0.134577 4 C s
184 -0.129032 7 N s 147 -0.101372 6 N s
176 0.097941 7 N s 7 -0.096789 1 C px
Vector 13 Occ=2.000000D+00 E=-7.672748D-01
MO Center= 1.4D-01, 3.5D-01, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.270205 4 C s 152 -0.200327 6 N px
65 0.167394 3 N px 215 -0.148400 9 H s
148 -0.137339 6 N px 225 -0.132836 10 H s
61 0.116760 3 N px 64 -0.112143 3 N s
214 -0.106582 9 H s 68 -0.105807 3 N s
Vector 14 Occ=2.000000D+00 E=-7.503715D-01
MO Center= -1.9D-01, -9.3D-01, 2.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.267304 1 C s 37 0.177285 2 O py
180 -0.169704 7 N s 66 -0.141534 3 N py
36 0.137059 2 O px 153 0.134946 6 N py
205 -0.121250 8 H s 33 0.119734 2 O py
41 0.118422 2 O py 94 0.102716 4 C px
Vector 15 Occ=2.000000D+00 E=-7.001342D-01
MO Center= -5.4D-01, -6.5D-01, 9.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.201653 3 N py 8 -0.180871 1 C py
36 0.175562 2 O px 62 0.132750 3 N py
65 -0.132074 3 N px 93 0.132477 4 C s
4 -0.120233 1 C py 32 0.118756 2 O px
7 0.117887 1 C px 70 0.116741 3 N py
Vector 16 Occ=2.000000D+00 E=-6.156522D-01
MO Center= -2.1D-02, -2.4D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.165762 3 N px 153 -0.166162 6 N py
182 0.147388 7 N py 94 -0.144388 4 C px
215 -0.136997 9 H s 7 -0.133686 1 C px
61 0.111528 3 N px 181 0.111717 7 N px
149 -0.108515 6 N py 38 -0.107946 2 O pz
Vector 17 Occ=2.000000D+00 E=-6.019384D-01
MO Center= 1.3D-01, 8.1D-02, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.156081 6 N px 9 0.141492 1 C pz
67 0.138960 3 N pz 225 0.128375 10 H s
94 -0.122401 4 C px 38 0.120582 2 O pz
215 -0.112415 9 H s 96 0.110195 4 C pz
65 0.107627 3 N px 71 0.107948 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.829774D-01
MO Center= 4.5D-01, -2.1D-02, -1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.167766 10 H s 152 0.163241 6 N px
153 0.144658 6 N py 37 -0.135044 2 O py
65 0.117045 3 N px 182 -0.117281 7 N py
8 0.115589 1 C py 224 0.111964 10 H s
148 0.110580 6 N px 154 -0.100440 6 N pz
Vector 19 Occ=2.000000D+00 E=-5.444557D-01
MO Center= -3.5D-01, 1.9D-01, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.236270 5 O s 124 0.217723 5 O py
39 0.188841 2 O s 93 -0.184148 4 C s
122 0.184084 5 O s 37 -0.175931 2 O py
120 0.153390 5 O py 41 -0.140941 2 O py
128 0.138562 5 O py 35 0.135702 2 O s
Vector 20 Occ=2.000000D+00 E=-5.235682D-01
MO Center= -3.8D-01, 4.4D-01, -8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.211172 2 O pz 124 0.199483 5 O py
126 0.198707 5 O s 42 0.170307 2 O pz
95 -0.161288 4 C py 122 0.159498 5 O s
34 0.142264 2 O pz 120 0.141796 5 O py
128 0.128754 5 O py 39 -0.128034 2 O s
Vector 21 Occ=2.000000D+00 E=-4.871669D-01
MO Center= -3.0D-01, -9.8D-01, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.249372 2 O px 40 0.205931 2 O px
32 0.168597 2 O px 37 -0.163589 2 O py
41 -0.153398 2 O py 38 0.138624 2 O pz
42 0.133450 2 O pz 96 -0.114353 4 C pz
125 -0.113885 5 O pz 33 -0.111270 2 O py
Vector 22 Occ=2.000000D+00 E=-4.318769D-01
MO Center= 2.4D-01, 3.3D-01, -9.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.228481 5 O pz 183 -0.216180 7 N pz
129 0.193933 5 O pz 154 -0.177582 6 N pz
187 -0.175200 7 N pz 38 0.155641 2 O pz
121 0.152956 5 O pz 158 -0.149709 6 N pz
179 -0.139722 7 N pz 42 0.138509 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.234175D-01
MO Center= 8.9D-01, -1.6D-01, 8.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.270015 7 N px 180 0.254679 7 N s
185 0.230342 7 N px 184 0.216326 7 N s
177 0.189143 7 N px 123 0.141694 5 O px
182 -0.140560 7 N py 6 -0.137104 1 C s
151 -0.126356 6 N s 127 0.120802 5 O px
Vector 24 Occ=2.000000D+00 E=-3.990795D-01
MO Center= -3.6D-01, 2.8D-03, 1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.320321 3 N pz 71 0.293224 3 N pz
63 0.206848 3 N pz 154 -0.186537 6 N pz
158 -0.169348 6 N pz 38 -0.153282 2 O pz
42 -0.136435 2 O pz 125 -0.121403 5 O pz
150 -0.119657 6 N pz 129 -0.104866 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.573820D-01
MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.348516 5 O px 127 0.317107 5 O px
119 0.236180 5 O px 184 -0.174922 7 N s
66 0.137866 3 N py 159 -0.131260 6 N s
112 0.130514 4 C dxy 181 -0.113838 7 N px
124 0.104520 5 O py 182 0.101916 7 N py
Vector 26 Occ=2.000000D+00 E=-2.936223D-01
MO Center= 3.7D-01, 3.0D-01, 4.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.243781 6 N pz 154 0.236945 6 N pz
183 -0.224920 7 N pz 125 -0.219613 5 O pz
187 -0.218410 7 N pz 129 -0.204172 5 O pz
9 -0.179484 1 C pz 13 -0.163497 1 C pz
150 0.154461 6 N pz 121 -0.147493 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.525637D-02
MO Center= -2.3D+00, -1.9D+00, 4.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.393955 8 H s 188 -1.197709 7 N s
217 1.128195 9 H s 101 -0.715416 4 C s
16 0.685195 1 C py 15 0.524474 1 C px
206 0.350174 8 H s 73 0.300157 3 N px
72 -0.283712 3 N s 103 0.274077 4 C py
Vector 28 Occ=0.000000D+00 E= 6.678287D-03
MO Center= 1.2D+00, 8.0D-01, -6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.999003 10 H s 188 -1.437539 7 N s
207 -1.193233 8 H s 14 1.100465 1 C s
160 -1.029632 6 N px 72 -1.022870 3 N s
217 0.935715 9 H s 161 -0.829158 6 N py
226 0.713998 10 H s 101 -0.560316 4 C s
Vector 29 Occ=0.000000D+00 E= 1.425288D-02
MO Center= -8.9D-01, -2.1D-01, 8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.716134 9 H s 227 -1.597250 10 H s
73 1.560037 3 N px 14 -1.482679 1 C s
207 -1.294274 8 H s 188 1.247325 7 N s
160 1.176376 6 N px 216 0.829312 9 H s
10 -0.757064 1 C s 102 0.682595 4 C px
Vector 30 Occ=0.000000D+00 E= 3.954543D-02
MO Center= -3.8D-01, -4.6D-01, 2.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.283869 1 C s 16 1.952721 1 C py
17 1.453140 1 C pz 72 -1.272053 3 N s
73 -0.996042 3 N px 101 -0.929258 4 C s
104 0.916849 4 C pz 103 0.896648 4 C py
97 0.849908 4 C s 159 0.761450 6 N s
Vector 31 Occ=0.000000D+00 E= 4.477373D-02
MO Center= 2.5D-01, -4.8D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.247382 1 C s 101 4.919068 4 C s
72 -2.925240 3 N s 159 -2.055876 6 N s
188 -2.043073 7 N s 10 1.856182 1 C s
227 -1.477253 10 H s 97 1.278768 4 C s
130 -1.191399 5 O s 43 -1.136161 2 O s
Vector 32 Occ=0.000000D+00 E= 5.961720D-02
MO Center= 6.2D-01, 4.7D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.363817 1 C px 16 -2.272209 1 C py
130 2.115453 5 O s 103 -2.102724 4 C py
14 -1.858278 1 C s 72 1.683195 3 N s
217 1.632381 9 H s 101 -1.618988 4 C s
188 -1.542052 7 N s 97 -1.333112 4 C s
Vector 33 Occ=0.000000D+00 E= 6.545322D-02
MO Center= -2.0D-01, -7.0D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.641909 1 C px 72 3.515814 3 N s
14 -2.751490 1 C s 102 -1.625516 4 C px
207 1.209741 8 H s 190 1.110812 7 N py
43 1.091861 2 O s 101 -1.040537 4 C s
74 -1.001397 3 N py 130 -0.999912 5 O s
Vector 34 Occ=0.000000D+00 E= 6.626804D-02
MO Center= -6.1D-01, -3.5D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.023111 3 N s 14 -3.105820 1 C s
15 2.570149 1 C px 130 -2.124871 5 O s
103 1.941401 4 C py 207 1.695803 8 H s
73 1.207388 3 N px 10 -1.132342 1 C s
102 -1.075024 4 C px 99 0.955439 4 C py
Vector 35 Occ=0.000000D+00 E= 8.034580D-02
MO Center= -2.4D-01, 3.2D-01, -4.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.162328 1 C py 17 1.687870 1 C pz
104 -1.695754 4 C pz 72 -1.427991 3 N s
43 1.356752 2 O s 14 1.302950 1 C s
101 -1.072271 4 C s 207 0.835183 8 H s
188 -0.823919 7 N s 191 -0.622059 7 N pz
Vector 36 Occ=0.000000D+00 E= 8.377883D-02
MO Center= -2.3D-01, 8.3D-01, 1.1D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.307326 4 C s 159 -2.643181 6 N s
188 2.166427 7 N s 14 -1.981051 1 C s
16 -1.976418 1 C py 102 1.884524 4 C px
104 1.698548 4 C pz 15 -1.275250 1 C px
206 -0.734025 8 H s 162 -0.710639 6 N pz
Vector 37 Occ=0.000000D+00 E= 9.247934D-02
MO Center= -5.5D-01, -6.8D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.487185 1 C s 101 -4.747005 4 C s
159 4.593840 6 N s 207 -3.577335 8 H s
103 3.406050 4 C py 16 -3.322652 1 C py
43 -3.301615 2 O s 72 2.560163 3 N s
160 -2.552706 6 N px 15 -2.233404 1 C px
Vector 38 Occ=0.000000D+00 E= 1.040000D-01
MO Center= -4.9D-01, 9.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.237784 4 C px 159 -7.164820 6 N s
72 5.534517 3 N s 217 3.989316 9 H s
14 -3.196688 1 C s 15 2.973095 1 C px
227 -2.739860 10 H s 101 2.316130 4 C s
43 1.531823 2 O s 188 -1.080152 7 N s
Vector 39 Occ=0.000000D+00 E= 1.141787D-01
MO Center= 4.2D-01, -1.3D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.211251 4 C s 14 -18.296587 1 C s
188 18.076647 7 N s 159 -14.560591 6 N s
16 -10.459627 1 C py 103 -8.586245 4 C py
161 4.382503 6 N py 190 3.925948 7 N py
189 -2.345040 7 N px 15 -2.282578 1 C px
Vector 40 Occ=0.000000D+00 E= 1.272349D-01
MO Center= -6.5D-01, -4.1D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.433175 4 C s 14 -7.408370 1 C s
73 -4.279645 3 N px 15 2.611411 1 C px
97 2.606043 4 C s 74 -2.543731 3 N py
103 -2.376688 4 C py 10 1.919435 1 C s
217 -1.788874 9 H s 159 -1.503669 6 N s
Vector 41 Occ=0.000000D+00 E= 1.388984D-01
MO Center= 1.7D-01, -1.5D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.197342 7 N s 159 -5.467084 6 N s
101 -5.243763 4 C s 14 4.974200 1 C s
161 3.538464 6 N py 190 2.503581 7 N py
74 2.230414 3 N py 73 1.556826 3 N px
217 1.289020 9 H s 10 -1.158026 1 C s
Vector 42 Occ=0.000000D+00 E= 1.428496D-01
MO Center= -9.5D-01, 2.2D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.394805 1 C s 101 -10.073836 4 C s
16 5.211113 1 C py 103 3.977130 4 C py
217 -3.469329 9 H s 73 -3.100745 3 N px
159 2.989103 6 N s 74 2.274099 3 N py
10 2.188985 1 C s 155 -1.573382 6 N s
Vector 43 Occ=0.000000D+00 E= 1.509448D-01
MO Center= 1.8D+00, 1.1D+00, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.542823 6 N px 73 4.526238 3 N px
227 -4.269154 10 H s 72 3.987860 3 N s
226 -2.684227 10 H s 97 2.373768 4 C s
161 2.189401 6 N py 217 2.198218 9 H s
216 1.695259 9 H s 10 -1.348813 1 C s
Vector 44 Occ=0.000000D+00 E= 1.774883D-01
MO Center= -1.9D-01, -6.2D-01, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.635637 4 C s 188 -7.073507 7 N s
159 4.512056 6 N s 161 -3.874799 6 N py
15 -3.465738 1 C px 190 -2.913525 7 N py
16 -2.861124 1 C py 72 -2.629533 3 N s
14 -2.265449 1 C s 189 2.067503 7 N px
Vector 45 Occ=0.000000D+00 E= 1.889141D-01
MO Center= 5.1D-01, -3.4D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.959821 4 C s 159 -2.933159 6 N s
189 2.308404 7 N px 206 2.274902 8 H s
160 -2.195816 6 N px 43 -2.107102 2 O s
103 -1.982531 4 C py 161 1.945091 6 N py
72 -1.727198 3 N s 97 -1.733960 4 C s
Vector 46 Occ=0.000000D+00 E= 1.958453D-01
MO Center= 9.9D-02, -7.4D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.670193 4 C s 10 4.487687 1 C s
14 3.398078 1 C s 74 2.998340 3 N py
97 -2.949768 4 C s 159 2.950530 6 N s
15 -2.615288 1 C px 102 2.210643 4 C px
72 2.004058 3 N s 207 -1.847109 8 H s
Vector 47 Occ=0.000000D+00 E= 1.997304D-01
MO Center= 4.3D-01, 6.8D-02, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.531590 3 N s 97 -5.186291 4 C s
101 -4.018248 4 C s 159 3.235296 6 N s
73 2.219540 3 N px 189 2.009012 7 N px
14 -1.793781 1 C s 188 -1.617328 7 N s
75 -1.608167 3 N pz 160 -1.473714 6 N px
Vector 48 Occ=0.000000D+00 E= 2.083012D-01
MO Center= -4.5D-01, -5.9D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.262185 3 N s 101 -7.879641 4 C s
159 6.511056 6 N s 14 -5.204422 1 C s
10 -4.259577 1 C s 97 -2.787864 4 C s
207 2.432203 8 H s 15 2.370604 1 C px
216 -2.351444 9 H s 16 1.915660 1 C py
Vector 49 Occ=0.000000D+00 E= 2.201221D-01
MO Center= 6.2D-01, -2.6D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.630154 1 C px 102 -3.522430 4 C px
161 3.200031 6 N py 72 -2.952641 3 N s
74 -2.949996 3 N py 159 2.601171 6 N s
191 2.238767 7 N pz 73 -1.960673 3 N px
10 -1.824449 1 C s 188 1.778621 7 N s
Vector 50 Occ=0.000000D+00 E= 2.281802D-01
MO Center= 3.3D-01, -6.1D-01, 8.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.777835 1 C s 16 4.909780 1 C py
190 -4.280494 7 N py 74 4.056065 3 N py
101 -3.912345 4 C s 72 -3.009405 3 N s
160 2.482042 6 N px 10 2.405401 1 C s
15 -2.384040 1 C px 159 2.050045 6 N s
Vector 51 Occ=0.000000D+00 E= 2.484731D-01
MO Center= 5.6D-02, -6.5D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.266228 6 N s 15 -3.749718 1 C px
190 -3.478532 7 N py 73 3.458643 3 N px
97 -3.398765 4 C s 188 -3.096565 7 N s
14 -2.983661 1 C s 16 -2.942081 1 C py
216 2.936540 9 H s 10 -2.512410 1 C s
Vector 52 Occ=0.000000D+00 E= 2.499364D-01
MO Center= -1.4D-01, -1.3D+00, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.281397 1 C s 16 4.493219 1 C py
10 3.918604 1 C s 159 -3.670005 6 N s
101 -3.289122 4 C s 161 3.114596 6 N py
97 2.537248 4 C s 15 2.478532 1 C px
45 -2.386702 2 O py 73 -2.170864 3 N px
Vector 53 Occ=0.000000D+00 E= 2.646278D-01
MO Center= -2.0D-01, 5.1D-01, 3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.325082 6 N s 73 -7.018762 3 N px
216 -5.598335 9 H s 188 -5.503547 7 N s
14 5.354765 1 C s 226 -4.922580 10 H s
10 4.308249 1 C s 97 3.992094 4 C s
160 2.679400 6 N px 217 -2.576731 9 H s
Vector 54 Occ=0.000000D+00 E= 2.691303D-01
MO Center= 2.8D-01, -1.1D+00, -9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.758243 6 N s 72 -7.325103 3 N s
206 -5.678469 8 H s 43 4.967032 2 O s
190 -4.656340 7 N py 44 -3.200414 2 O px
102 -2.644350 4 C px 188 -2.497558 7 N s
46 2.415724 2 O pz 16 2.092979 1 C py
Vector 55 Occ=0.000000D+00 E= 2.728581D-01
MO Center= 8.1D-03, -5.3D-01, -9.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.945241 6 N s 188 -5.806516 7 N s
190 -5.301585 7 N py 43 -4.535825 2 O s
161 -4.024589 6 N py 72 3.836964 3 N s
45 -2.604328 2 O py 216 -2.420246 9 H s
97 2.361301 4 C s 16 2.220740 1 C py
Vector 56 Occ=0.000000D+00 E= 2.854985D-01
MO Center= -1.7D-01, -3.3D-01, 2.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.858044 4 C s 159 -11.666164 6 N s
188 9.550947 7 N s 14 -8.694151 1 C s
72 -5.145832 3 N s 160 3.326955 6 N px
97 3.232948 4 C s 74 -3.121045 3 N py
43 2.794995 2 O s 103 -2.394480 4 C py
Vector 57 Occ=0.000000D+00 E= 2.896758D-01
MO Center= -2.7D-01, 9.5D-02, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.914411 7 N s 159 16.323742 6 N s
72 -10.642465 3 N s 14 9.951982 1 C s
190 -6.632995 7 N py 101 -6.564624 4 C s
16 4.545347 1 C py 216 4.412565 9 H s
10 4.216342 1 C s 161 -4.168808 6 N py
Vector 58 Occ=0.000000D+00 E= 2.967519D-01
MO Center= 6.2D-01, 3.8D-02, -8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.110511 7 N s 159 -12.570382 6 N s
161 11.508871 6 N py 190 8.310799 7 N py
102 -5.204003 4 C px 73 3.756140 3 N px
226 -3.555108 10 H s 43 -3.258588 2 O s
216 3.151229 9 H s 72 -3.120546 3 N s
Vector 59 Occ=0.000000D+00 E= 3.197070D-01
MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.149935 1 C s 101 -3.514666 4 C s
159 2.999245 6 N s 104 -2.919756 4 C pz
43 -2.726946 2 O s 133 2.460090 5 O pz
17 2.396278 1 C pz 103 1.951280 4 C py
72 -1.740260 3 N s 46 -1.681774 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.256185D-01
MO Center= 2.7D-01, 5.3D-01, -4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.356528 3 N s 14 -7.929599 1 C s
101 7.585571 4 C s 73 6.773120 3 N px
160 6.781914 6 N px 159 -6.283064 6 N s
226 -4.474883 10 H s 161 4.450721 6 N py
155 3.678332 6 N s 103 -3.480536 4 C py
Vector 61 Occ=0.000000D+00 E= 3.388085D-01
MO Center= -3.7D-02, 1.6D+00, 2.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.143692 6 N s 188 -9.475025 7 N s
190 -4.986100 7 N py 160 4.522736 6 N px
14 -4.409711 1 C s 161 -4.282446 6 N py
102 -3.179395 4 C px 131 3.046491 5 O px
10 -2.713224 1 C s 189 -2.589887 7 N px
Vector 62 Occ=0.000000D+00 E= 3.421071D-01
MO Center= 5.4D-02, 8.7D-01, -3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.854472 6 N s 188 -28.291892 7 N s
14 16.756982 1 C s 101 -15.494946 4 C s
103 8.397709 4 C py 190 -7.710161 7 N py
161 -6.919416 6 N py 97 -5.583096 4 C s
10 5.372026 1 C s 43 -4.924760 2 O s
Vector 63 Occ=0.000000D+00 E= 3.529723D-01
MO Center= 2.5D-01, 1.1D-01, -9.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.441300 7 N s 101 21.924650 4 C s
159 -21.817252 6 N s 14 -19.206958 1 C s
16 -13.057547 1 C py 103 -9.617880 4 C py
190 8.657484 7 N py 160 -6.633707 6 N px
130 -5.795125 5 O s 226 4.842897 10 H s
Vector 64 Occ=0.000000D+00 E= 3.741822D-01
MO Center= -3.5D-02, -6.0D-01, -2.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.592908 4 C s 43 -7.499705 2 O s
72 -4.659405 3 N s 14 -4.617664 1 C s
188 4.585003 7 N s 97 3.771952 4 C s
16 -3.654236 1 C py 10 3.233415 1 C s
103 -3.226223 4 C py 189 -2.934838 7 N px
Vector 65 Occ=0.000000D+00 E= 3.822892D-01
MO Center= 4.5D-01, -2.7D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.472230 7 N s 159 11.601427 6 N s
160 -9.258855 6 N px 43 9.174162 2 O s
72 -6.342133 3 N s 73 -4.818001 3 N px
226 4.581958 10 H s 189 4.373447 7 N px
10 4.078745 1 C s 101 -3.822971 4 C s
Vector 66 Occ=0.000000D+00 E= 3.975838D-01
MO Center= -2.4D-01, 1.2D+00, -8.7D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.772510 5 O s 188 -9.249328 7 N s
97 -5.790281 4 C s 74 -4.824994 3 N py
161 -4.834290 6 N py 132 -3.428434 5 O py
159 3.284831 6 N s 101 -2.830388 4 C s
226 2.692543 10 H s 43 -2.230655 2 O s
Vector 67 Occ=0.000000D+00 E= 4.644521D-01
MO Center= -4.5D-01, -2.2D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.373724 9 H s 72 -3.970202 3 N s
101 3.740373 4 C s 130 -3.566223 5 O s
159 -3.424189 6 N s 226 3.364269 10 H s
188 3.265344 7 N s 15 -3.103064 1 C px
12 -2.799828 1 C py 73 2.769580 3 N px
Vector 68 Occ=0.000000D+00 E= 5.070296D-01
MO Center= -7.6D-04, 4.3D-01, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.060573 6 N s 188 -13.904419 7 N s
97 -12.851323 4 C s 10 8.904503 1 C s
101 -7.359088 4 C s 190 -6.082420 7 N py
14 5.533491 1 C s 130 5.176527 5 O s
161 -4.349480 6 N py 226 -4.226887 10 H s
Vector 69 Occ=0.000000D+00 E= 5.240718D-01
MO Center= -7.9D-01, -1.3D+00, 2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.598447 6 N s 188 -5.091438 7 N s
101 -4.717440 4 C s 206 -4.730208 8 H s
14 3.715673 1 C s 216 -2.942691 9 H s
73 -2.819631 3 N px 16 2.505041 1 C py
190 -2.185934 7 N py 103 1.903864 4 C py
Vector 70 Occ=0.000000D+00 E= 5.305458D-01
MO Center= -1.4D-01, -5.3D-01, 5.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.888754 6 N s 97 -6.761979 4 C s
101 -5.153686 4 C s 11 -3.831323 1 C px
184 3.354076 7 N s 14 2.934297 1 C s
190 -2.682446 7 N py 43 -2.055553 2 O s
188 -2.036564 7 N s 93 1.860151 4 C s
Vector 71 Occ=0.000000D+00 E= 5.545997D-01
MO Center= -1.3D-01, -5.7D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 22.407819 1 C s 97 11.058202 4 C s
72 -10.546307 3 N s 14 8.775866 1 C s
188 -8.618084 7 N s 6 -5.800686 1 C s
43 -3.972311 2 O s 68 -3.884635 3 N s
159 3.892019 6 N s 101 3.171904 4 C s
Vector 72 Occ=0.000000D+00 E= 5.694773D-01
MO Center= -3.2D-01, -1.6D-01, 1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.220760 3 N px 97 -2.845678 4 C s
184 2.728701 7 N s 15 -2.529160 1 C px
11 -2.414198 1 C px 74 2.057720 3 N py
161 -1.998408 6 N py 10 -1.928761 1 C s
12 -1.891955 1 C py 216 1.861950 9 H s
Vector 73 Occ=0.000000D+00 E= 5.969082D-01
MO Center= -3.1D-01, -5.3D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.702420 1 C s 72 -5.749311 3 N s
14 4.875815 1 C s 97 4.685471 4 C s
68 -3.931592 3 N s 99 -3.084389 4 C py
11 -2.676257 1 C px 160 2.688881 6 N px
155 -2.464841 6 N s 184 2.469532 7 N s
Vector 74 Occ=0.000000D+00 E= 6.088607D-01
MO Center= 6.8D-01, -3.8D-02, -2.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.707859 7 N s 72 7.687931 3 N s
14 -7.519938 1 C s 97 6.580752 4 C s
101 6.467369 4 C s 68 5.715800 3 N s
159 -5.136938 6 N s 226 -4.975220 10 H s
16 -4.826401 1 C py 130 -4.069949 5 O s
Vector 75 Occ=0.000000D+00 E= 6.261469D-01
MO Center= 1.5D-02, -3.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.251162 4 C s 159 -11.193403 6 N s
188 9.634018 7 N s 99 -7.465281 4 C py
10 -6.585495 1 C s 72 -6.405024 3 N s
155 -5.307294 6 N s 68 -4.800486 3 N s
161 4.072954 6 N py 160 3.963749 6 N px
Vector 76 Occ=0.000000D+00 E= 6.412130D-01
MO Center= -1.3D-01, 6.8D-01, -4.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.629777 6 N s 226 -4.994046 10 H s
216 4.906335 9 H s 73 4.834099 3 N px
97 -4.609060 4 C s 102 -4.107139 4 C px
101 -3.821159 4 C s 161 3.751273 6 N py
98 -2.967285 4 C px 155 2.369279 6 N s
Vector 77 Occ=0.000000D+00 E= 6.649753D-01
MO Center= -1.9D-01, 6.3D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.685660 6 N s 72 5.358725 3 N s
216 -5.180543 9 H s 73 -3.637394 3 N px
102 3.601291 4 C px 226 3.492650 10 H s
68 3.448461 3 N s 10 3.319246 1 C s
97 2.941616 4 C s 161 -2.926039 6 N py
Vector 78 Occ=0.000000D+00 E= 6.701404D-01
MO Center= 3.9D-01, 8.3D-02, 1.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.178331 4 C s 130 -4.414021 5 O s
11 -4.377116 1 C px 101 4.271319 4 C s
68 4.174507 3 N s 188 4.086328 7 N s
43 -3.887493 2 O s 99 3.707807 4 C py
93 -3.244776 4 C s 184 2.996797 7 N s
Vector 79 Occ=0.000000D+00 E= 6.970862D-01
MO Center= -7.4D-01, -5.0D-01, -5.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.689136 3 N s 10 -8.646847 1 C s
14 -7.622943 1 C s 184 -4.341316 7 N s
155 -4.290600 6 N s 98 4.060660 4 C px
6 3.196184 1 C s 159 -2.978771 6 N s
73 2.522919 3 N px 188 2.285002 7 N s
Vector 80 Occ=0.000000D+00 E= 7.127669D-01
MO Center= 6.1D-04, 2.6D-01, -1.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.757769 4 C s 12 -4.824790 1 C py
98 -4.013124 4 C px 159 3.133423 6 N s
160 -2.937115 6 N px 70 -2.862097 3 N py
39 -2.501275 2 O s 130 -2.477544 5 O s
43 -2.162530 2 O s 68 -2.073089 3 N s
Vector 81 Occ=0.000000D+00 E= 7.223473D-01
MO Center= -8.4D-03, 2.3D-02, 7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.984090 3 N s 101 -4.793651 4 C s
14 4.554373 1 C s 12 -3.585024 1 C py
188 -3.205059 7 N s 43 -3.180841 2 O s
68 2.669434 3 N s 69 2.539821 3 N px
184 1.774426 7 N s 97 -1.749865 4 C s
Vector 82 Occ=0.000000D+00 E= 7.235820D-01
MO Center= -1.5D-01, -1.0D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.852991 7 N s 101 5.721917 4 C s
97 5.209964 4 C s 72 -4.770642 3 N s
14 -4.668913 1 C s 68 -4.248814 3 N s
73 -3.772134 3 N px 98 -2.978106 4 C px
216 -2.812010 9 H s 155 2.351377 6 N s
Vector 83 Occ=0.000000D+00 E= 7.416295D-01
MO Center= -2.4D-01, 4.6D-01, -3.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.361271 4 C s 14 -6.251121 1 C s
99 5.385926 4 C py 130 -5.255033 5 O s
97 5.137086 4 C s 155 4.007364 6 N s
159 -3.873316 6 N s 12 3.087790 1 C py
103 -2.784187 4 C py 10 2.562245 1 C s
Vector 84 Occ=0.000000D+00 E= 7.676228D-01
MO Center= 1.0D-01, 4.4D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.275622 6 N s 68 5.143376 3 N s
101 2.839213 4 C s 43 2.523946 2 O s
11 2.294921 1 C px 72 2.071851 3 N s
98 1.871406 4 C px 188 -1.832373 7 N s
99 1.783996 4 C py 155 1.738504 6 N s
Vector 85 Occ=0.000000D+00 E= 7.866246D-01
MO Center= 5.1D-02, -6.8D-02, -2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.581408 6 N s 155 -5.800063 6 N s
101 -5.570367 4 C s 43 -4.122547 2 O s
14 3.321462 1 C s 68 -3.307051 3 N s
11 -3.142879 1 C px 160 -2.926217 6 N px
15 -2.461758 1 C px 10 2.188354 1 C s
Vector 86 Occ=0.000000D+00 E= 7.958805D-01
MO Center= 5.3D-01, -5.4D-01, 2.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.070589 6 N s 97 -4.960766 4 C s
155 -4.029575 6 N s 161 -4.046369 6 N py
43 3.925027 2 O s 12 3.730181 1 C py
99 2.942496 4 C py 226 2.858533 10 H s
188 -2.466188 7 N s 160 -2.440459 6 N px
Vector 87 Occ=0.000000D+00 E= 8.185371D-01
MO Center= 1.4D-01, -1.3D-01, 2.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.922181 3 N s 72 -7.201982 3 N s
159 6.253051 6 N s 97 -6.202062 4 C s
160 -5.932051 6 N px 226 4.625156 10 H s
73 -3.168637 3 N px 161 -3.153438 6 N py
64 -3.104349 3 N s 188 -2.893797 7 N s
Vector 88 Occ=0.000000D+00 E= 8.310844D-01
MO Center= -4.2D-02, 2.4D-01, 3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.177133 7 N s 155 8.561746 6 N s
10 -7.458240 1 C s 72 6.799871 3 N s
73 5.791665 3 N px 68 -5.027379 3 N s
160 4.555091 6 N px 216 3.955066 9 H s
188 -3.481114 7 N s 98 -2.902647 4 C px
Vector 89 Occ=0.000000D+00 E= 8.387930D-01
MO Center= 1.5D-01, 1.7D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.797256 1 C s 68 -9.440544 3 N s
97 7.984452 4 C s 12 2.615564 1 C py
130 -2.603341 5 O s 184 -2.509718 7 N s
14 2.410965 1 C s 155 -2.195174 6 N s
161 2.175730 6 N py 226 -2.128829 10 H s
Vector 90 Occ=0.000000D+00 E= 8.506550D-01
MO Center= 1.2D+00, -6.1D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.056449 7 N s 159 17.150612 6 N s
101 -8.114174 4 C s 14 8.046518 1 C s
97 -6.549231 4 C s 160 -4.850084 6 N px
161 -4.537944 6 N py 10 4.453720 1 C s
226 2.693800 10 H s 103 2.673755 4 C py
Vector 91 Occ=0.000000D+00 E= 8.669293D-01
MO Center= 8.3D-01, -2.3D-01, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.692391 7 N s 159 -9.566893 6 N s
101 5.790625 4 C s 14 -5.241883 1 C s
68 3.549685 3 N s 184 -2.594154 7 N s
10 -2.576013 1 C s 16 -2.576853 1 C py
43 -2.415391 2 O s 12 -2.266376 1 C py
Vector 92 Occ=0.000000D+00 E= 8.907065D-01
MO Center= 3.4D-01, -3.4D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.140539 6 N s 155 -11.034411 6 N s
188 -9.099987 7 N s 184 7.699146 7 N s
97 5.695357 4 C s 101 -5.544172 4 C s
14 5.456650 1 C s 190 -4.475786 7 N py
186 4.293403 7 N py 157 3.003537 6 N py
Vector 93 Occ=0.000000D+00 E= 9.252243D-01
MO Center= -1.4D-01, -5.7D-01, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.532299 7 N s 159 -9.632709 6 N s
184 -9.349980 7 N s 155 7.983479 6 N s
101 6.011408 4 C s 72 -4.805898 3 N s
10 4.772640 1 C s 14 -4.559818 1 C s
190 4.348007 7 N py 130 -3.833676 5 O s
Vector 94 Occ=0.000000D+00 E= 9.397607D-01
MO Center= 1.6D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.188191 7 N s 10 -8.158511 1 C s
11 -5.991943 1 C px 68 5.984867 3 N s
155 -5.550656 6 N s 185 -5.300237 7 N px
188 3.934206 7 N s 98 3.399030 4 C px
159 -2.950352 6 N s 14 2.791855 1 C s
Vector 95 Occ=0.000000D+00 E= 9.595218D-01
MO Center= 6.7D-01, 7.7D-02, 1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.200468 6 N s 188 -11.472717 7 N s
43 -4.681771 2 O s 190 -4.535394 7 N py
155 -4.406705 6 N s 12 -4.360128 1 C py
184 4.329295 7 N s 130 4.274897 5 O s
99 -4.049328 4 C py 14 4.013487 1 C s
Vector 96 Occ=0.000000D+00 E= 9.636668D-01
MO Center= -1.0D-02, -1.2D+00, 3.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.360411 2 O s 12 4.392374 1 C py
159 -4.315384 6 N s 184 -4.090398 7 N s
155 3.391685 6 N s 72 2.840055 3 N s
10 -2.691504 1 C s 40 2.331736 2 O px
205 2.170653 8 H s 130 -1.952984 5 O s
Vector 97 Occ=0.000000D+00 E= 1.014944D+00
MO Center= -7.7D-03, 3.3D-02, -3.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.588165 7 N s 184 -5.384330 7 N s
155 4.954637 6 N s 159 -3.839778 6 N s
68 3.497358 3 N s 99 3.423967 4 C py
130 -3.105206 5 O s 97 -2.508790 4 C s
14 -2.252366 1 C s 101 2.129771 4 C s
Vector 98 Occ=0.000000D+00 E= 1.030875D+00
MO Center= -1.5D-01, -1.1D-01, -6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.991667 4 C s 155 -5.703286 6 N s
69 -5.487328 3 N px 10 5.376054 1 C s
68 -4.551636 3 N s 184 -4.378346 7 N s
99 -4.199774 4 C py 101 3.475591 4 C s
43 -3.062344 2 O s 72 -2.625183 3 N s
Vector 99 Occ=0.000000D+00 E= 1.056788D+00
MO Center= -1.9D-01, 3.7D-01, 4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -6.511298 4 C py 97 6.227778 4 C s
126 4.621862 5 O s 130 4.025227 5 O s
39 3.809583 2 O s 68 -3.611716 3 N s
155 -3.516773 6 N s 93 -3.300518 4 C s
184 2.917219 7 N s 160 2.795270 6 N px
Vector 100 Occ=0.000000D+00 E= 1.076257D+00
MO Center= -2.7D-02, 6.2D-01, 4.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.535771 3 N px 130 -5.327022 5 O s
99 4.745706 4 C py 68 4.721492 3 N s
43 -3.689383 2 O s 39 3.532404 2 O s
215 2.901378 9 H s 188 2.600587 7 N s
128 2.346152 5 O py 12 -2.261179 1 C py
Vector 101 Occ=0.000000D+00 E= 1.096171D+00
MO Center= 1.7D-01, -2.9D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.260490 6 N s 184 -4.753371 7 N s
156 -4.401044 6 N px 10 3.592081 1 C s
225 2.717849 10 H s 43 -2.685468 2 O s
97 -2.310806 4 C s 68 2.261385 3 N s
185 2.232622 7 N px 188 -2.224556 7 N s
Vector 102 Occ=0.000000D+00 E= 1.108041D+00
MO Center= -9.8D-03, -2.6D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.133865 7 N s 97 8.004320 4 C s
155 -7.079029 6 N s 68 -6.751920 3 N s
99 -5.484879 4 C py 11 -4.937092 1 C px
156 4.533623 6 N px 159 -4.042494 6 N s
188 3.967584 7 N s 72 -3.722544 3 N s
Vector 103 Occ=0.000000D+00 E= 1.117764D+00
MO Center= -3.9D-01, -1.1D+00, -3.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.319991 7 N s 101 7.247740 4 C s
14 -7.146574 1 C s 43 -6.252215 2 O s
16 -6.070155 1 C py 159 -5.468613 6 N s
97 -5.394992 4 C s 68 4.961107 3 N s
10 -3.516530 1 C s 155 3.403356 6 N s
Vector 104 Occ=0.000000D+00 E= 1.140229D+00
MO Center= -3.2D-01, -8.5D-01, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.250709 7 N s 155 -4.268872 6 N s
14 3.925187 1 C s 101 -3.883503 4 C s
11 -3.668012 1 C px 159 3.532580 6 N s
188 -2.938750 7 N s 16 2.886980 1 C py
39 -2.828575 2 O s 72 -1.918674 3 N s
Vector 105 Occ=0.000000D+00 E= 1.168814D+00
MO Center= -3.1D-01, -8.2D-01, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.385622 1 C s 68 -6.169928 3 N s
101 4.715866 4 C s 97 4.243256 4 C s
126 -3.828082 5 O s 159 -3.272787 6 N s
14 -3.199532 1 C s 39 -2.964413 2 O s
156 2.622812 6 N px 11 -2.599002 1 C px
Vector 106 Occ=0.000000D+00 E= 1.180012D+00
MO Center= -3.1D-01, 8.4D-01, -5.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.537505 4 C s 68 -6.658802 3 N s
12 6.610577 1 C py 39 6.211089 2 O s
184 -5.267539 7 N s 10 4.282368 1 C s
69 -3.804570 3 N px 156 3.219878 6 N px
130 -2.863970 5 O s 11 2.612662 1 C px
Vector 107 Occ=0.000000D+00 E= 1.220842D+00
MO Center= -3.9D-01, 1.7D+00, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.857370 4 C s 129 1.821135 5 O pz
68 -1.658108 3 N s 12 1.549805 1 C py
184 -1.536644 7 N s 126 -1.423981 5 O s
72 -1.390601 3 N s 10 1.324059 1 C s
104 1.296332 4 C pz 133 -1.301767 5 O pz
Vector 108 Occ=0.000000D+00 E= 1.222516D+00
MO Center= -8.2D-02, 9.1D-01, 1.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.837242 7 N s 10 -6.042686 1 C s
11 -4.905669 1 C px 68 -4.404048 3 N s
97 4.026639 4 C s 99 -3.329921 4 C py
126 2.908216 5 O s 159 -2.706744 6 N s
12 -2.457851 1 C py 39 -2.250763 2 O s
Vector 109 Occ=0.000000D+00 E= 1.244683D+00
MO Center= -7.0D-02, 5.2D-01, 9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.930358 1 C s 188 -6.554044 7 N s
97 -5.255928 4 C s 159 4.487832 6 N s
184 -3.859357 7 N s 14 3.358969 1 C s
70 2.487267 3 N py 126 2.274699 5 O s
161 -1.972929 6 N py 39 -1.927690 2 O s
Vector 110 Occ=0.000000D+00 E= 1.274295D+00
MO Center= -2.1D-01, 3.7D-01, -2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.756399 7 N s 11 -6.858609 1 C px
155 -4.385923 6 N s 39 -3.784054 2 O s
70 3.183766 3 N py 97 3.135867 4 C s
10 -2.770477 1 C s 98 2.672353 4 C px
68 -2.406820 3 N s 188 2.271263 7 N s
Vector 111 Occ=0.000000D+00 E= 1.298258D+00
MO Center= -3.4D-01, -2.8D-03, -2.5D-04, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.848672 4 C s 10 -7.038393 1 C s
126 -6.552161 5 O s 159 -6.417525 6 N s
188 5.385679 7 N s 39 5.354712 2 O s
70 -5.372972 3 N py 184 -5.055129 7 N s
11 4.853465 1 C px 98 -4.679410 4 C px
Vector 112 Occ=0.000000D+00 E= 1.312762D+00
MO Center= -2.0D-02, -3.9D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.143049 4 C s 12 8.790678 1 C py
39 7.671468 2 O s 10 4.170585 1 C s
157 3.666539 6 N py 68 -3.531373 3 N s
70 3.483129 3 N py 126 -3.097590 5 O s
99 2.957455 4 C py 41 2.658844 2 O py
Vector 113 Occ=0.000000D+00 E= 1.348016D+00
MO Center= 5.0D-01, -1.1D-01, 7.5D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.064894 6 N s 184 9.725257 7 N s
10 7.776698 1 C s 157 7.357594 6 N py
188 -6.809804 7 N s 97 -6.215306 4 C s
126 5.607573 5 O s 12 -5.054124 1 C py
99 -3.998086 4 C py 186 3.800567 7 N py
Vector 114 Occ=0.000000D+00 E= 1.360527D+00
MO Center= -7.5D-02, -3.7D-01, 3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.654095 7 N s 99 -3.761745 4 C py
126 3.558244 5 O s 157 3.247543 6 N py
68 -3.119694 3 N s 155 -3.056365 6 N s
39 -2.963413 2 O s 216 -1.820888 9 H s
10 1.683710 1 C s 11 -1.687625 1 C px
Vector 115 Occ=0.000000D+00 E= 1.394119D+00
MO Center= -4.5D-01, -7.3D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.064203 1 C s 12 5.575494 1 C py
39 5.602565 2 O s 68 -4.992807 3 N s
159 3.609627 6 N s 126 -3.453810 5 O s
72 -3.388140 3 N s 188 -3.287785 7 N s
97 -3.172686 4 C s 70 2.998306 3 N py
Vector 116 Occ=0.000000D+00 E= 1.410904D+00
MO Center= -2.4D-01, 1.5D-01, 2.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.945625 4 C s 99 8.242902 4 C py
126 -7.329392 5 O s 10 6.969956 1 C s
68 6.605777 3 N s 159 -4.362074 6 N s
155 4.317701 6 N s 184 -4.256920 7 N s
130 -4.190204 5 O s 101 3.714739 4 C s
Vector 117 Occ=0.000000D+00 E= 1.438274D+00
MO Center= -1.6D-01, 3.3D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.031589 4 C s 10 6.401766 1 C s
99 5.830155 4 C py 126 -5.714225 5 O s
155 4.558558 6 N s 226 -4.255132 10 H s
216 3.991868 9 H s 130 -3.693372 5 O s
69 3.564438 3 N px 184 -3.483943 7 N s
Vector 118 Occ=0.000000D+00 E= 1.474741D+00
MO Center= -2.4D-01, -1.3D-01, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.004336 5 O s 99 8.465891 4 C py
155 8.414098 6 N s 98 -6.851120 4 C px
159 6.065311 6 N s 156 -5.941792 6 N px
184 -3.684457 7 N s 130 -3.492621 5 O s
97 -3.158712 4 C s 10 -2.722426 1 C s
Vector 119 Occ=0.000000D+00 E= 1.486672D+00
MO Center= -1.5D-01, -9.8D-02, -9.9D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.456855 1 C s 99 4.737194 4 C py
68 4.574817 3 N s 126 -3.978374 5 O s
188 -3.163420 7 N s 6 -2.310495 1 C s
161 -2.211016 6 N py 24 -2.186273 1 C dxx
72 2.124312 3 N s 130 -2.073812 5 O s
Vector 120 Occ=0.000000D+00 E= 1.518253D+00
MO Center= 2.4D-01, 5.8D-01, -5.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.576582 4 C s 184 6.607869 7 N s
126 6.140710 5 O s 72 -4.734926 3 N s
99 -4.532961 4 C py 93 -4.281180 4 C s
157 4.116176 6 N py 114 -3.798216 4 C dyy
12 -3.268828 1 C py 101 3.140897 4 C s
Vector 121 Occ=0.000000D+00 E= 1.540491D+00
MO Center= -1.4D-01, -5.0D-01, 5.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.025603 1 C s 97 7.338813 4 C s
68 -6.779868 3 N s 14 6.008475 1 C s
72 -5.794425 3 N s 6 -5.268935 1 C s
24 -5.259237 1 C dxx 70 -4.784919 3 N py
69 -4.415425 3 N px 39 3.942097 2 O s
Vector 122 Occ=0.000000D+00 E= 1.554156D+00
MO Center= -4.0D-02, 9.4D-01, 3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.764594 4 C s 10 7.128543 1 C s
72 -6.942404 3 N s 101 5.377204 4 C s
126 5.306918 5 O s 159 -5.210035 6 N s
68 -5.012698 3 N s 93 -4.998021 4 C s
111 -4.599659 4 C dxx 70 4.547775 3 N py
Vector 123 Occ=0.000000D+00 E= 1.579657D+00
MO Center= -1.4D-01, 2.1D-01, -2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.744773 4 C s 68 -7.270768 3 N s
99 -6.622866 4 C py 126 6.020359 5 O s
69 -5.759421 3 N px 188 5.402485 7 N s
159 -5.269522 6 N s 101 4.246205 4 C s
93 -4.113417 4 C s 215 -3.378827 9 H s
Vector 124 Occ=0.000000D+00 E= 1.607041D+00
MO Center= 2.6D-01, 3.1D-01, 3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.205295 4 C s 155 -9.677334 6 N s
99 -8.627662 4 C py 156 8.502541 6 N px
159 -6.924257 6 N s 188 6.646073 7 N s
126 6.343731 5 O s 225 -5.358006 10 H s
68 -5.260962 3 N s 98 5.172576 4 C px
Vector 125 Occ=0.000000D+00 E= 1.652691D+00
MO Center= 8.0D-02, 1.2D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.309521 3 N s 155 -5.978320 6 N s
184 -4.735999 7 N s 69 4.386539 3 N px
156 3.499240 6 N px 11 2.938327 1 C px
215 2.928322 9 H s 64 -2.441778 3 N s
98 2.230191 4 C px 126 -1.888597 5 O s
Vector 126 Occ=0.000000D+00 E= 1.660631D+00
MO Center= 2.1D-01, 2.2D-02, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.874168 7 N s 39 2.677723 2 O s
26 -2.120699 1 C dxz 68 1.805718 3 N s
200 -1.792168 7 N dxz 157 1.126458 6 N py
206 -1.062304 8 H s 187 0.940258 7 N pz
205 -0.882242 8 H s 11 -0.876433 1 C px
Vector 127 Occ=0.000000D+00 E= 1.727312D+00
MO Center= 4.5D-01, 3.6D-01, 1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.837503 7 N s 39 -2.338434 2 O s
155 1.990391 6 N s 11 -1.864250 1 C px
12 -1.627065 1 C py 156 -1.541841 6 N px
202 1.471934 7 N dyz 70 1.425569 3 N py
93 -1.362894 4 C s 173 1.340719 6 N dyz
Vector 128 Occ=0.000000D+00 E= 1.735628D+00
MO Center= -1.3D-01, 8.9D-01, 3.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.291880 3 N s 12 -5.958041 1 C py
69 5.827191 3 N px 10 -4.451931 1 C s
97 -4.025731 4 C s 72 3.782084 3 N s
184 3.729884 7 N s 156 -3.355154 6 N px
155 3.259142 6 N s 39 -3.122861 2 O s
Vector 129 Occ=0.000000D+00 E= 1.812083D+00
MO Center= 1.9D-01, -2.6D-02, 1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.010934 4 C s 68 7.949331 3 N s
184 4.261013 7 N s 155 3.166421 6 N s
10 -3.101716 1 C s 157 2.546352 6 N py
69 2.448791 3 N px 159 2.396291 6 N s
99 2.304982 4 C py 98 -1.981060 4 C px
Vector 130 Occ=0.000000D+00 E= 1.852409D+00
MO Center= 6.2D-03, -8.1D-01, 1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.615975 1 C s 155 -2.633505 6 N s
12 2.584459 1 C py 97 2.469776 4 C s
70 2.275937 3 N py 185 1.997981 7 N px
188 -1.775923 7 N s 68 -1.634592 3 N s
98 1.639598 4 C px 184 -1.555343 7 N s
Vector 131 Occ=0.000000D+00 E= 1.870742D+00
MO Center= -2.7D-02, -6.3D-02, 1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.805507 7 N s 10 -8.065988 1 C s
159 -5.079186 6 N s 14 -4.921488 1 C s
11 -4.680710 1 C px 101 4.625585 4 C s
185 -4.188939 7 N px 68 4.004008 3 N s
188 3.961593 7 N s 70 3.760163 3 N py
Vector 132 Occ=0.000000D+00 E= 1.932094D+00
MO Center= 2.6D-01, -3.0D-01, 1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.565981 7 N s 155 -9.088305 6 N s
68 -7.419898 3 N s 157 5.262075 6 N py
186 5.067867 7 N py 159 4.562318 6 N s
97 4.276171 4 C s 188 -4.063358 7 N s
99 -3.731621 4 C py 10 -3.275796 1 C s
Vector 133 Occ=0.000000D+00 E= 1.965554D+00
MO Center= 2.5D-01, 2.8D-01, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.239934 7 N s 68 8.427167 3 N s
12 -3.552683 1 C py 186 2.842816 7 N py
188 -2.505494 7 N s 157 2.275306 6 N py
180 -1.948859 7 N s 27 -1.926510 1 C dyy
10 -1.855044 1 C s 126 1.861579 5 O s
Vector 134 Occ=0.000000D+00 E= 1.981374D+00
MO Center= -8.4D-03, 2.4D-01, -4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.129603 3 N s 155 7.106216 6 N s
184 2.891715 7 N s 27 -2.528903 1 C dyy
12 -2.357285 1 C py 159 -2.332589 6 N s
87 -2.065633 3 N dzz 215 -1.811416 9 H s
114 -1.747199 4 C dyy 39 1.703478 2 O s
Vector 135 Occ=0.000000D+00 E= 2.006579D+00
MO Center= 2.0D-01, -2.9D-01, 3.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.650612 7 N s 68 -4.857700 3 N s
11 -4.093098 1 C px 155 -3.971153 6 N s
185 -3.865948 7 N px 159 -3.730057 6 N s
156 3.382584 6 N px 98 2.738753 4 C px
188 2.628658 7 N s 97 2.416126 4 C s
Vector 136 Occ=0.000000D+00 E= 2.027656D+00
MO Center= 4.1D-01, 2.8D-01, 8.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.157863 6 N s 159 -11.469093 6 N s
68 -11.363425 3 N s 188 6.480714 7 N s
184 -6.354192 7 N s 101 4.313532 4 C s
72 4.166641 3 N s 225 -4.169237 10 H s
160 3.875621 6 N px 14 -3.851050 1 C s
Vector 137 Occ=0.000000D+00 E= 2.054222D+00
MO Center= -5.7D-02, -9.2D-01, -3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.032501 7 N s 155 -7.208570 6 N s
11 -4.542192 1 C px 185 -3.665718 7 N px
97 2.718761 4 C s 68 -2.428827 3 N s
98 1.985282 4 C px 156 1.921512 6 N px
28 1.871832 1 C dyz 24 -1.759263 1 C dxx
Vector 138 Occ=0.000000D+00 E= 2.144154D+00
MO Center= 1.7D-01, -9.5D-02, -1.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.814305 9 H s 184 4.305250 7 N s
225 3.922339 10 H s 99 3.711509 4 C py
82 -3.442023 3 N dxx 10 -3.237026 1 C s
126 -2.984442 5 O s 39 -2.797083 2 O s
114 2.695488 4 C dyy 27 2.500038 1 C dyy
Vector 139 Occ=0.000000D+00 E= 2.151610D+00
MO Center= 3.7D-01, 3.0D-01, 3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.182684 6 N s 188 -5.610866 7 N s
114 5.016068 4 C dyy 225 3.943044 10 H s
215 3.891917 9 H s 126 -3.362326 5 O s
186 2.989438 7 N py 12 -2.952381 1 C py
72 2.574545 3 N s 112 -2.562872 4 C dxy
Vector 140 Occ=0.000000D+00 E= 2.189703D+00
MO Center= -2.0D-01, -1.2D+00, -6.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.583871 2 O s 205 -5.861646 8 H s
68 5.611404 3 N s 188 3.831306 7 N s
25 -3.572208 1 C dxy 40 -3.458541 2 O px
184 -3.459118 7 N s 43 -2.344295 2 O s
64 -2.343702 3 N s 114 2.114727 4 C dyy
Vector 141 Occ=0.000000D+00 E= 2.227152D+00
MO Center= 1.8D-01, -1.1D-01, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.339332 7 N s 188 -8.489513 7 N s
155 -6.754245 6 N s 159 5.731232 6 N s
68 -5.235671 3 N s 101 -3.470090 4 C s
25 2.969250 1 C dxy 72 2.859480 3 N s
14 2.807178 1 C s 180 -2.580310 7 N s
Vector 142 Occ=0.000000D+00 E= 2.240660D+00
MO Center= -1.9D-01, 3.5D-01, 8.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.732947 7 N s 205 3.723978 8 H s
159 -3.305119 6 N s 39 -2.814157 2 O s
184 -2.802278 7 N s 155 2.693375 6 N s
115 2.187214 4 C dyz 40 1.747913 2 O px
101 1.728783 4 C s 144 1.577396 5 O dyz
Vector 143 Occ=0.000000D+00 E= 2.256896D+00
MO Center= 3.2D-01, -4.1D-01, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.258428 7 N s 184 -5.946897 7 N s
215 3.853398 9 H s 39 -3.805728 2 O s
14 -3.704148 1 C s 12 -3.538876 1 C py
43 -2.667504 2 O s 201 2.559350 7 N dyy
16 -2.354501 1 C py 82 -2.266176 3 N dxx
Vector 144 Occ=0.000000D+00 E= 2.287532D+00
MO Center= 2.2D-02, -6.4D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.024877 6 N s 184 2.849612 7 N s
27 2.751549 1 C dyy 114 -2.758247 4 C dyy
225 -2.687001 10 H s 215 2.546486 9 H s
24 -2.358070 1 C dxx 70 -2.258784 3 N py
205 -2.132847 8 H s 39 2.092790 2 O s
Vector 145 Occ=0.000000D+00 E= 2.382852D+00
MO Center= 3.1D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.005870 6 N s 225 -5.266247 10 H s
188 -5.183829 7 N s 155 -4.815835 6 N s
72 -4.060220 3 N s 169 3.946719 6 N dxx
112 3.837242 4 C dxy 215 3.733646 9 H s
39 -3.671442 2 O s 151 3.577237 6 N s
Vector 146 Occ=0.000000D+00 E= 2.532524D+00
MO Center= -1.5D-01, -1.1D+00, 2.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.054021 2 O s 12 4.959151 1 C py
41 4.262985 2 O py 225 -3.974233 10 H s
27 -2.961255 1 C dyy 6 -2.803024 1 C s
11 2.626499 1 C px 157 2.611635 6 N py
24 -2.377746 1 C dxx 156 2.341512 6 N px
Vector 147 Occ=0.000000D+00 E= 2.594841D+00
MO Center= -3.4D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.472537 1 C dxy 205 -3.041841 8 H s
159 -2.134652 6 N s 68 1.823891 3 N s
99 -1.813412 4 C py 188 1.623791 7 N s
69 1.610103 3 N px 215 1.605290 9 H s
126 1.492872 5 O s 199 1.461126 7 N dxy
Vector 148 Occ=0.000000D+00 E= 2.669539D+00
MO Center= -1.3D-01, 1.4D+00, 4.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.765760 4 C dxy 159 -2.638483 6 N s
155 2.321329 6 N s 188 2.166444 7 N s
14 -1.900254 1 C s 141 1.636746 5 O dxy
25 1.607386 1 C dxy 172 -1.580424 6 N dyy
101 1.571770 4 C s 127 -1.482349 5 O px
Vector 149 Occ=0.000000D+00 E= 2.704978D+00
MO Center= -4.9D-01, 9.8D-01, 2.5D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.456508 5 O s 99 -6.263555 4 C py
128 -5.510037 5 O py 39 -4.932021 2 O s
12 -4.813535 1 C py 93 -3.960381 4 C s
114 -3.595398 4 C dyy 97 -3.337093 4 C s
155 -3.205536 6 N s 14 -3.083015 1 C s
Vector 150 Occ=0.000000D+00 E= 2.756967D+00
MO Center= -4.9D-01, -1.1D+00, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.477149 5 O s 184 6.579150 7 N s
39 -4.263204 2 O s 99 -4.014016 4 C py
155 -3.450169 6 N s 10 -3.409336 1 C s
128 -3.076744 5 O py 93 -2.884407 4 C s
25 -2.654406 1 C dxy 11 -2.583198 1 C px
Vector 151 Occ=0.000000D+00 E= 2.898777D+00
MO Center= -6.6D-02, 2.5D-01, 6.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.437276 4 C pz 69 1.272499 3 N px
9 1.183258 1 C pz 92 -1.007939 4 C pz
73 0.992269 3 N px 215 0.972975 9 H s
216 0.875734 9 H s 5 -0.832346 1 C pz
10 -0.790944 1 C s 100 -0.758182 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.930478D+00
MO Center= -1.0D-01, -2.0D-01, -5.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.069679 7 N s 9 -1.453611 1 C pz
11 -1.309403 1 C px 96 1.247178 4 C pz
39 -1.193252 2 O s 5 0.978311 1 C pz
10 -0.945716 1 C s 126 0.843555 5 O s
92 -0.828388 4 C pz 43 0.753420 2 O s
Vector 153 Occ=0.000000D+00 E= 3.063446D+00
MO Center= -3.6D-01, 2.7D-01, -9.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.375190 9 H s 225 -4.141116 10 H s
69 4.029468 3 N px 156 3.599073 6 N px
159 -3.544341 6 N s 188 2.788414 7 N s
184 2.601691 7 N s 39 2.156511 2 O s
72 1.853159 3 N s 27 -1.826732 1 C dyy
Vector 154 Occ=0.000000D+00 E= 3.175642D+00
MO Center= -1.5D-01, 2.3D-02, -4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.895001 2 O s 126 5.872519 5 O s
184 -3.150697 7 N s 43 -3.062816 2 O s
130 -2.050223 5 O s 159 1.855648 6 N s
225 1.718357 10 H s 53 -1.686518 2 O dxx
58 -1.627908 2 O dzz 10 1.526457 1 C s
Vector 155 Occ=0.000000D+00 E= 3.233803D+00
MO Center= -2.8D-01, 1.5D+00, -2.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.592872 5 O s 184 6.056907 7 N s
99 -5.603173 4 C py 39 -5.555149 2 O s
155 -4.998453 6 N s 157 2.914575 6 N py
145 -2.746046 5 O dzz 143 -2.729924 5 O dyy
140 -2.601974 5 O dxx 122 -2.493731 5 O s
Vector 156 Occ=0.000000D+00 E= 3.259406D+00
MO Center= -1.7D-01, -5.2D-01, -3.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.838478 2 O s 159 -2.969668 6 N s
69 -2.869445 3 N px 114 2.663916 4 C dyy
12 2.546213 1 C py 156 2.557577 6 N px
112 -2.481498 4 C dxy 225 -2.341415 10 H s
72 -2.275643 3 N s 188 2.202747 7 N s
Vector 157 Occ=0.000000D+00 E= 3.279128D+00
MO Center= -4.5D-02, 2.5D-01, -1.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.125094 7 N s 10 2.108108 1 C s
107 1.292716 4 C dxz 39 -1.136988 2 O s
11 1.093222 1 C px 159 1.081808 6 N s
20 -1.070476 1 C dxz 188 -1.011719 7 N s
113 -0.856746 4 C dxz 156 -0.821017 6 N px
Vector 158 Occ=0.000000D+00 E= 3.307860D+00
MO Center= -1.3D-01, 2.0D-02, 6.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.662014 2 O s 184 1.500637 7 N s
188 1.336895 7 N s 68 -1.222626 3 N s
97 1.188994 4 C s 22 1.116371 1 C dyz
43 -1.067126 2 O s 11 -1.060477 1 C px
107 0.985794 4 C dxz 10 -0.914914 1 C s
Vector 159 Occ=0.000000D+00 E= 3.365559D+00
MO Center= -1.3D-01, -2.0D-01, 1.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.804363 2 O s 10 -1.591742 1 C s
97 1.177234 4 C s 20 1.126699 1 C dxz
26 -1.099559 1 C dxz 205 -1.092593 8 H s
215 -1.006965 9 H s 126 0.919605 5 O s
216 -0.902773 9 H s 22 -0.850977 1 C dyz
Vector 160 Occ=0.000000D+00 E= 3.384408D+00
MO Center= -3.3D-01, 1.7D-01, 1.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.840482 4 C s 10 -3.296464 1 C s
68 -2.403793 3 N s 155 -2.313033 6 N s
99 -2.249377 4 C py 184 2.011890 7 N s
95 1.503750 4 C py 11 -1.366040 1 C px
130 1.367600 5 O s 74 -1.338056 3 N py
Vector 161 Occ=0.000000D+00 E= 3.408407D+00
MO Center= -8.1D-02, -6.0D-02, -6.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.677002 3 N s 97 -4.143010 4 C s
10 -3.995379 1 C s 39 -2.332086 2 O s
12 -2.279430 1 C py 69 2.117507 3 N px
156 -1.780910 6 N px 159 1.781562 6 N s
155 1.771134 6 N s 225 1.735185 10 H s
Vector 162 Occ=0.000000D+00 E= 3.441200D+00
MO Center= -6.2D-02, 1.8D-01, -1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.459122 6 N s 184 -3.591791 7 N s
68 2.689244 3 N s 126 -2.364827 5 O s
25 2.317701 1 C dxy 98 -2.283309 4 C px
99 2.236446 4 C py 156 -2.197788 6 N px
97 -2.036572 4 C s 11 1.938273 1 C px
Vector 163 Occ=0.000000D+00 E= 3.471818D+00
MO Center= -8.3D-02, 2.1D-01, 2.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.722170 7 N s 126 2.324520 5 O s
155 -2.331755 6 N s 10 -2.059941 1 C s
68 1.936346 3 N s 12 -1.854019 1 C py
98 1.746890 4 C px 39 -1.477008 2 O s
112 -1.462042 4 C dxy 69 1.278700 3 N px
Vector 164 Occ=0.000000D+00 E= 3.540702D+00
MO Center= -1.5D-01, 3.0D-01, -6.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.374275 3 N s 94 2.148100 4 C px
99 2.070164 4 C py 69 2.043805 3 N px
112 -1.910402 4 C dxy 25 1.802186 1 C dxy
98 1.759600 4 C px 27 -1.574848 1 C dyy
97 -1.539195 4 C s 39 1.531167 2 O s
Vector 165 Occ=0.000000D+00 E= 3.557534D+00
MO Center= 1.3D-01, -1.2D-01, 4.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.426492 1 C s 68 -3.042064 3 N s
69 -3.031317 3 N px 72 -2.866850 3 N s
159 2.554008 6 N s 70 2.201958 3 N py
155 -2.209026 6 N s 215 -2.078833 9 H s
126 1.979892 5 O s 25 -1.968152 1 C dxy
Vector 166 Occ=0.000000D+00 E= 3.583367D+00
MO Center= -1.5D-01, 1.6D-01, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.368343 4 C s 155 -2.823065 6 N s
10 -2.808109 1 C s 70 -2.726498 3 N py
99 -2.461697 4 C py 39 -2.150722 2 O s
215 -2.141543 9 H s 126 2.060411 5 O s
112 1.926172 4 C dxy 188 1.918728 7 N s
Vector 167 Occ=0.000000D+00 E= 3.654126D+00
MO Center= 8.0D-02, -8.1D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.856761 7 N s 39 -5.273334 2 O s
155 -3.808459 6 N s 159 -3.753954 6 N s
126 3.404182 5 O s 188 3.405700 7 N s
185 -2.859137 7 N px 7 -2.529612 1 C px
41 -2.540558 2 O py 101 2.503253 4 C s
Vector 168 Occ=0.000000D+00 E= 3.674715D+00
MO Center= 1.2D-01, 3.9D-01, -9.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.760945 5 O s 10 2.620543 1 C s
215 -1.715003 9 H s 95 1.526347 4 C py
188 -1.443012 7 N s 184 -1.403809 7 N s
72 -1.337615 3 N s 159 1.312179 6 N s
114 1.291403 4 C dyy 69 -1.235699 3 N px
Vector 169 Occ=0.000000D+00 E= 3.691653D+00
MO Center= 2.9D-01, 9.7D-02, -9.3D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.795452 1 C s 39 -2.534065 2 O s
126 -1.732572 5 O s 68 1.712331 3 N s
97 1.680412 4 C s 8 -1.566399 1 C py
112 -1.544525 4 C dxy 95 1.155278 4 C py
24 -1.103751 1 C dxx 6 -1.050007 1 C s
Vector 170 Occ=0.000000D+00 E= 3.768782D+00
MO Center= -1.5D-01, -4.2D-02, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.631237 4 C s 10 2.432098 1 C s
68 -2.052829 3 N s 155 -1.847862 6 N s
156 1.807329 6 N px 99 -1.793727 4 C py
126 1.782915 5 O s 225 -1.359767 10 H s
159 -1.294345 6 N s 12 1.096603 1 C py
Vector 171 Occ=0.000000D+00 E= 3.795952D+00
MO Center= -9.9D-01, -1.9D+00, 3.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.171088 5 O s 159 -1.984544 6 N s
12 -1.774108 1 C py 155 -1.752214 6 N s
184 1.696245 7 N s 188 1.646666 7 N s
10 -1.520875 1 C s 39 -1.344376 2 O s
25 1.291176 1 C dxy 99 -1.287871 4 C py
Vector 172 Occ=0.000000D+00 E= 3.851196D+00
MO Center= -4.3D-01, -1.4D-01, 3.2D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.444912 3 N s 99 3.562222 4 C py
69 3.196421 3 N px 97 -3.040511 4 C s
126 -3.044051 5 O s 10 -3.022272 1 C s
155 2.958491 6 N s 72 2.749677 3 N s
12 -2.581320 1 C py 156 -2.025121 6 N px
Vector 173 Occ=0.000000D+00 E= 3.909625D+00
MO Center= 2.8D-01, 6.8D-01, -5.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.470710 4 C s 184 2.898744 7 N s
112 -2.293128 4 C dxy 226 -2.011133 10 H s
157 1.868188 6 N py 188 1.866313 7 N s
93 -1.806017 4 C s 111 -1.638742 4 C dxx
160 1.641484 6 N px 70 1.442269 3 N py
Vector 174 Occ=0.000000D+00 E= 3.950104D+00
MO Center= 1.0D+00, -1.9D-01, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.948423 7 N s 183 -1.107735 7 N pz
39 -1.059530 2 O s 155 -1.030094 6 N s
188 1.025837 7 N s 11 -0.956179 1 C px
179 0.886065 7 N pz 97 0.806439 4 C s
101 0.767051 4 C s 68 -0.730555 3 N s
Vector 175 Occ=0.000000D+00 E= 3.996155D+00
MO Center= -5.6D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.215429 3 N s 155 3.690120 6 N s
184 -3.431842 7 N s 99 3.409893 4 C py
126 -2.778694 5 O s 97 -2.659094 4 C s
69 2.467921 3 N px 11 2.049426 1 C px
188 -1.750793 7 N s 72 1.630750 3 N s
Vector 176 Occ=0.000000D+00 E= 4.057937D+00
MO Center= -2.8D-01, -3.5D-02, -6.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.024897 3 N s 25 1.670056 1 C dxy
39 -1.613485 2 O s 69 1.485945 3 N px
216 1.302538 9 H s 12 -1.250039 1 C py
73 1.151806 3 N px 226 -1.136314 10 H s
72 1.036400 3 N s 160 0.762192 6 N px
Vector 177 Occ=0.000000D+00 E= 4.078114D+00
MO Center= -2.8D-01, -4.9D-02, -7.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.198742 1 C s 25 1.515520 1 C dxy
97 1.454450 4 C s 215 -1.311611 9 H s
72 -1.254712 3 N s 70 -1.243722 3 N py
39 -1.091472 2 O s 69 -1.026336 3 N px
67 -0.976297 3 N pz 99 -0.956731 4 C py
Vector 178 Occ=0.000000D+00 E= 4.100562D+00
MO Center= 8.1D-01, 4.9D-02, 2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.392385 1 C dxy 39 -1.279833 2 O s
157 1.074680 6 N py 154 -0.987558 6 N pz
184 0.991709 7 N s 158 0.885148 6 N pz
27 0.785179 1 C dyy 159 0.786505 6 N s
10 0.779952 1 C s 183 0.776564 7 N pz
Vector 179 Occ=0.000000D+00 E= 4.142699D+00
MO Center= 1.4D-01, 3.0D-01, -3.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.411937 3 N s 98 -2.666212 4 C px
155 2.519659 6 N s 12 -2.313406 1 C py
157 2.083640 6 N py 159 2.075284 6 N s
126 -2.062222 5 O s 156 -2.029471 6 N px
99 1.898493 4 C py 69 1.861737 3 N px
Vector 180 Occ=0.000000D+00 E= 4.181102D+00
MO Center= -7.0D-01, -1.5D+00, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.843432 4 C s 72 2.637037 3 N s
184 -1.769960 7 N s 101 -1.570558 4 C s
206 1.458302 8 H s 225 1.338424 10 H s
99 1.283563 4 C py 39 -1.271213 2 O s
68 1.270087 3 N s 111 1.210654 4 C dxx
Vector 181 Occ=0.000000D+00 E= 4.232687D+00
MO Center= -1.1D+00, -4.0D-01, 2.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.673401 1 C s 70 1.943452 3 N py
27 1.895062 1 C dyy 99 1.769715 4 C py
184 -1.702205 7 N s 126 -1.613056 5 O s
12 1.486449 1 C py 83 1.487337 3 N dxy
157 -1.491932 6 N py 159 1.431055 6 N s
Vector 182 Occ=0.000000D+00 E= 4.240748D+00
MO Center= 5.0D-01, -9.8D-02, 4.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.298809 3 N s 155 4.298619 6 N s
156 -2.588127 6 N px 99 2.557778 4 C py
114 -2.463422 4 C dyy 69 2.078780 3 N px
226 1.951692 10 H s 93 -1.888811 4 C s
95 1.753096 4 C py 12 -1.710748 1 C py
Vector 183 Occ=0.000000D+00 E= 4.310895D+00
MO Center= 5.3D-01, 6.4D-01, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.452379 4 C s 68 -4.887295 3 N s
156 3.483356 6 N px 69 -3.375379 3 N px
155 -2.915200 6 N s 99 -2.571637 4 C py
114 2.535170 4 C dyy 112 -2.209613 4 C dxy
10 2.028707 1 C s 184 -1.626979 7 N s
Vector 184 Occ=0.000000D+00 E= 4.870442D+00
MO Center= 2.3D-01, 4.5D-02, 1.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.461368 7 N s 80 1.299138 3 N dyz
167 1.032063 6 N dyz 86 -0.885143 3 N dyz
11 -0.849557 1 C px 173 -0.845544 6 N dyz
196 0.804895 7 N dyz 202 -0.723069 7 N dyz
70 0.676384 3 N py 185 -0.569904 7 N px
Vector 185 Occ=0.000000D+00 E= 4.906130D+00
MO Center= 1.1D+00, -7.1D-02, 2.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.353389 1 C s 184 -1.294198 7 N s
10 -1.225161 1 C s 165 1.185848 6 N dxz
24 1.077802 1 C dxx 97 -1.000998 4 C s
194 0.944475 7 N dxz 68 0.919353 3 N s
27 0.869219 1 C dyy 171 -0.851052 6 N dxz
Vector 186 Occ=0.000000D+00 E= 4.914086D+00
MO Center= 9.0D-01, -3.2D-01, 9.9D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.127044 1 C s 184 -3.008885 7 N s
24 2.307467 1 C dxx 27 2.129144 1 C dyy
181 1.855383 7 N px 185 1.830943 7 N px
10 -1.712810 1 C s 198 -1.547826 7 N dxx
43 1.507752 2 O s 7 1.435820 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950830D+00
MO Center= 2.8D-01, -1.7D-01, 1.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.953593 1 C s 184 -2.401731 7 N s
97 -2.385204 4 C s 155 1.731900 6 N s
93 1.440139 4 C s 66 -1.285375 3 N py
83 -1.216125 3 N dxy 95 -1.171483 4 C py
6 -0.987387 1 C s 196 0.915878 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.960415D+00
MO Center= 8.4D-01, -4.5D-01, 1.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.719037 1 C s 97 -1.695863 4 C s
155 1.439025 6 N s 184 -1.397252 7 N s
196 -1.206499 7 N dyz 194 1.126742 7 N dxz
200 -0.832585 7 N dxz 202 0.824035 7 N dyz
6 -0.737781 1 C s 93 0.719613 4 C s
Vector 189 Occ=0.000000D+00 E= 5.001707D+00
MO Center= 2.6D-01, 3.4D-01, 4.6D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.503045 4 C s 167 1.228786 6 N dyz
184 1.217904 7 N s 10 -1.166528 1 C s
155 -1.161601 6 N s 80 -1.103007 3 N dyz
70 -1.018418 3 N py 86 1.003460 3 N dyz
173 -0.996469 6 N dyz 68 -0.939913 3 N s
Vector 190 Occ=0.000000D+00 E= 5.049769D+00
MO Center= -6.2D-01, -9.5D-02, 1.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.583520 7 N s 68 1.886538 3 N s
78 1.637783 3 N dxz 84 -1.525309 3 N dxz
69 1.461066 3 N px 10 -1.212609 1 C s
12 -0.821783 1 C py 157 0.823144 6 N py
27 -0.682487 1 C dyy 215 0.613249 9 H s
Vector 191 Occ=0.000000D+00 E= 5.074181D+00
MO Center= 6.7D-01, 6.7D-02, 8.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.207884 6 N dxz 171 -1.207891 6 N dxz
184 1.200608 7 N s 194 -1.090837 7 N dxz
200 1.057986 7 N dxz 97 -1.041765 4 C s
10 -0.871363 1 C s 26 0.782274 1 C dxz
68 0.710967 3 N s 80 0.712559 3 N dyz
Vector 192 Occ=0.000000D+00 E= 5.086596D+00
MO Center= 1.5D-01, 4.5D-01, 6.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.782668 3 N s 184 2.806869 7 N s
97 -2.335121 4 C s 188 -2.161592 7 N s
157 2.132273 6 N py 159 1.961672 6 N s
186 1.738686 7 N py 10 -1.541011 1 C s
126 1.536946 5 O s 155 -1.433753 6 N s
Vector 193 Occ=0.000000D+00 E= 5.111418D+00
MO Center= 1.2D-01, -4.7D-01, -1.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.671193 3 N s 184 2.389467 7 N s
10 -2.265215 1 C s 155 1.867875 6 N s
188 1.620731 7 N s 97 -1.454048 4 C s
185 -1.438810 7 N px 159 -1.347124 6 N s
215 -1.284823 9 H s 65 -1.051822 3 N px
Vector 194 Occ=0.000000D+00 E= 5.129814D+00
MO Center= -3.1D-01, -6.1D-01, -1.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.236026 3 N s 69 1.620857 3 N px
184 -1.473222 7 N s 215 1.429867 9 H s
99 1.348932 4 C py 64 -1.219743 3 N s
82 -1.189111 3 N dxx 6 -0.997062 1 C s
155 -1.001875 6 N s 12 -0.925123 1 C py
Vector 195 Occ=0.000000D+00 E= 5.143738D+00
MO Center= 6.1D-01, 3.2D-02, 1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.352051 6 N s 170 -2.031501 6 N dxy
157 1.619137 6 N py 156 -1.573313 6 N px
93 -1.461809 4 C s 126 1.448832 5 O s
14 -1.420324 1 C s 98 -1.417335 4 C px
68 -1.364279 3 N s 101 1.311939 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206688D+00
MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.487702 5 O pz 121 -1.202170 5 O pz
129 -0.870952 5 O pz 10 0.621382 1 C s
133 0.502522 5 O pz 171 0.484142 6 N dxz
84 -0.479247 3 N dxz 104 -0.469211 4 C pz
78 0.424659 3 N dxz 165 -0.381295 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.236445D+00
MO Center= -7.3D-02, 1.7D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.513323 7 N s 83 -2.610129 3 N dxy
99 -2.046574 4 C py 126 1.914288 5 O s
170 -1.853907 6 N dxy 77 1.509599 3 N dxy
12 -1.310379 1 C py 157 1.272912 6 N py
185 -1.252107 7 N px 43 -1.155125 2 O s
Vector 198 Occ=0.000000D+00 E= 5.273329D+00
MO Center= 4.7D-01, -1.4D-01, 1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.533212 6 N s 184 -5.073303 7 N s
159 -3.574408 6 N s 188 2.717671 7 N s
186 -2.536121 7 N py 12 2.177077 1 C py
39 1.643791 2 O s 68 1.609530 3 N s
199 1.539107 7 N dxy 99 1.524230 4 C py
Vector 199 Occ=0.000000D+00 E= 5.293128D+00
MO Center= -1.7D-02, -4.2D-01, 7.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.511484 7 N s 155 -3.769827 6 N s
185 -1.677917 7 N px 11 -1.464197 1 C px
97 1.470830 4 C s 126 1.424268 5 O s
188 1.427268 7 N s 98 1.356526 4 C px
68 1.219392 3 N s 101 1.192956 4 C s
Vector 200 Occ=0.000000D+00 E= 5.322773D+00
MO Center= 1.0D+00, 1.4D-01, 9.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.989596 6 N s 99 1.680983 4 C py
101 1.688199 4 C s 188 1.603071 7 N s
11 -1.421419 1 C px 97 1.338911 4 C s
186 -1.303035 7 N py 14 -1.271968 1 C s
93 -1.190619 4 C s 130 -1.182293 5 O s
Vector 201 Occ=0.000000D+00 E= 5.389950D+00
MO Center= -2.4D-01, 1.0D+00, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.396217 7 N s 10 2.218062 1 C s
159 1.850016 6 N s 14 1.734529 1 C s
11 1.487565 1 C px 101 -1.368863 4 C s
70 -1.350042 3 N py 97 -1.219666 4 C s
98 -1.225155 4 C px 83 -1.131312 3 N dxy
Vector 202 Occ=0.000000D+00 E= 5.593823D+00
MO Center= 9.2D-01, -4.3D-01, 1.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.251204 7 N s 155 -3.592382 6 N s
159 3.029615 6 N s 188 -2.748733 7 N s
25 2.183929 1 C dxy 101 -2.054552 4 C s
180 -1.992309 7 N s 97 -1.864098 4 C s
225 1.569189 10 H s 203 -1.558069 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.729385D+00
MO Center= 2.2D-01, 1.8D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.723939 9 H s 72 2.472492 3 N s
112 -1.984858 4 C dxy 152 1.755526 6 N px
10 -1.705936 1 C s 184 1.696395 7 N s
69 1.532724 3 N px 159 -1.521132 6 N s
225 -1.511819 10 H s 65 1.408554 3 N px
Vector 204 Occ=0.000000D+00 E= 5.788523D+00
MO Center= -1.2D-02, 1.8D-01, -1.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.720813 7 N s 159 -2.412995 6 N s
98 1.825793 4 C px 114 -1.762181 4 C dyy
126 1.624234 5 O s 97 1.596599 4 C s
156 1.584277 6 N px 170 1.548135 6 N dxy
225 -1.540675 10 H s 112 -1.525953 4 C dxy
Vector 205 Occ=0.000000D+00 E= 5.820740D+00
MO Center= 5.4D-04, -1.4D+00, 3.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.106288 7 N s 27 -1.527054 1 C dyy
159 -1.261693 6 N s 205 -1.229130 8 H s
11 -1.220124 1 C px 12 -1.214628 1 C py
36 -1.075525 2 O px 25 -1.068693 1 C dxy
153 1.003030 6 N py 101 0.952357 4 C s
Vector 206 Occ=0.000000D+00 E= 5.902691D+00
MO Center= -2.2D-01, -1.3D-01, -5.3D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.268225 4 C dxy 155 2.265247 6 N s
184 -2.041560 7 N s 11 1.568247 1 C px
25 1.456693 1 C dxy 7 1.444219 1 C px
188 -1.368312 7 N s 82 1.314689 3 N dxx
27 -1.269661 1 C dyy 114 -1.240702 4 C dyy
Vector 207 Occ=0.000000D+00 E= 5.983907D+00
MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.654143 3 N s 225 3.212606 10 H s
155 -2.850921 6 N s 215 -2.753196 9 H s
170 -2.373752 6 N dxy 82 1.689631 3 N dxx
159 1.556358 6 N s 156 -1.513650 6 N px
226 1.495874 10 H s 160 -1.452770 6 N px
Vector 208 Occ=0.000000D+00 E= 6.264586D+00
MO Center= -2.9D-01, -1.7D+00, -1.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.282215 3 N s 155 2.034014 6 N s
27 -1.865586 1 C dyy 8 1.525249 1 C py
37 1.522203 2 O py 25 -1.309709 1 C dxy
36 1.309745 2 O px 7 1.074017 1 C px
170 1.078621 6 N dxy 114 -0.991694 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.602868D+00
MO Center= -3.7D-01, 1.8D+00, -2.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.337441 4 C dyy 95 2.835564 4 C py
124 2.358979 5 O py 112 -2.320997 4 C dxy
93 2.197828 4 C s 126 -1.745138 5 O s
143 -1.666411 5 O dyy 155 -1.553947 6 N s
128 1.478306 5 O py 159 1.284238 6 N s
Vector 210 Occ=0.000000D+00 E= 6.842914D+00
MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.868215 5 O dxz 142 -0.977671 5 O dxz
138 0.595287 5 O dyz 113 0.500713 4 C dxz
144 -0.311618 5 O dyz 86 0.225030 3 N dyz
171 0.169701 6 N dxz 173 -0.167928 6 N dyz
158 -0.148088 6 N pz 115 0.144359 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.904095D+00
MO Center= -4.9D-01, 1.7D+00, -3.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.193048 4 C dyy 112 1.186389 4 C dxy
126 1.011679 5 O s 139 -0.848938 5 O dzz
134 0.830407 5 O dxx 95 -0.819275 4 C py
159 -0.789517 6 N s 99 -0.782194 4 C py
188 0.779291 7 N s 93 -0.659078 4 C s
Vector 212 Occ=0.000000D+00 E= 6.922865D+00
MO Center= -4.6D-01, -1.7D+00, -4.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.016588 1 C dxy 47 -0.798269 2 O dxx
52 0.796816 2 O dzz 49 -0.784464 2 O dxz
24 -0.708343 1 C dxx 184 -0.609079 7 N s
27 0.603474 1 C dyy 58 -0.574067 2 O dzz
85 0.575824 3 N dyy 70 -0.562676 3 N py
Vector 213 Occ=0.000000D+00 E= 6.966749D+00
MO Center= -4.7D-01, -2.2D+00, -5.2D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.929441 2 O dyz 184 -1.474761 7 N s
57 -1.334434 2 O dyz 68 0.822093 3 N s
11 0.706105 1 C px 28 -0.658843 1 C dyz
97 -0.519743 4 C s 42 -0.481055 2 O pz
27 0.425012 1 C dyy 39 -0.393935 2 O s
Vector 214 Occ=0.000000D+00 E= 7.086318D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.912333 5 O dyz 144 -1.425390 5 O dyz
115 -0.999528 4 C dyz 136 -0.597641 5 O dxz
129 0.542257 5 O pz 142 0.447304 5 O dxz
113 0.363397 4 C dxz 84 -0.294506 3 N dxz
171 0.260658 6 N dxz 215 0.245780 9 H s
Vector 215 Occ=0.000000D+00 E= 7.135512D+00
MO Center= -4.7D-01, -2.3D+00, -4.8D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.200285 2 O s 25 -1.659834 1 C dxy
205 -1.412489 8 H s 49 1.347153 2 O dxz
24 -1.255881 1 C dxx 40 -1.228689 2 O px
48 1.145501 2 O dxy 55 -1.002097 2 O dxz
41 0.991484 2 O py 54 -0.988634 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.276933D+00
MO Center= -4.8D-01, -3.3D-01, -3.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.489304 5 O s 39 3.401911 2 O s
114 -1.645416 4 C dyy 128 -1.628621 5 O py
27 -1.477664 1 C dyy 159 -1.372330 6 N s
111 -1.247362 4 C dxx 41 1.225643 2 O py
48 -1.215122 2 O dxy 54 1.219825 2 O dxy
Vector 217 Occ=0.000000D+00 E= 7.306695D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.351045 4 C dxy 135 -1.699821 5 O dxy
141 1.632098 5 O dxy 184 -1.106563 7 N s
127 -1.066709 5 O px 159 0.961322 6 N s
114 0.913136 4 C dyy 111 -0.691594 4 C dxx
64 -0.659779 3 N s 151 0.624858 6 N s
Vector 218 Occ=0.000000D+00 E= 7.368819D+00
MO Center= -4.9D-01, 5.6D-03, -3.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.603968 5 O s 39 -4.772805 2 O s
99 -2.754322 4 C py 128 -2.318018 5 O py
184 2.222813 7 N s 114 -2.158710 4 C dyy
12 -1.945449 1 C py 159 -1.800454 6 N s
27 1.655044 1 C dyy 111 -1.654462 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.420859D+00
MO Center= -4.7D-01, -1.9D+00, -5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.084952 5 O s 39 -2.797146 2 O s
12 -2.685734 1 C py 41 -2.227427 2 O py
27 1.489669 1 C dyy 99 -1.417421 4 C py
114 -1.412880 4 C dyy 40 -1.381806 2 O px
205 -1.336007 8 H s 43 -1.278578 2 O s
Vector 220 Occ=0.000000D+00 E= 8.782314D+00
MO Center= -5.5D-02, -8.5D-01, 7.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.038539 1 C s 6 5.520495 1 C s
97 3.411213 4 C s 18 -3.082725 1 C dxx
23 -3.086329 1 C dzz 21 -3.053468 1 C dyy
27 -3.018110 1 C dyy 24 -2.962102 1 C dxx
29 -2.902853 1 C dzz 72 -2.106748 3 N s
Vector 221 Occ=0.000000D+00 E= 8.872704D+00
MO Center= -1.3D-01, 1.1D+00, -6.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.055844 4 C s 93 5.446311 4 C s
159 -3.756703 6 N s 114 -3.198268 4 C dyy
188 3.134889 7 N s 108 -3.056710 4 C dyy
110 -3.019552 4 C dzz 105 -2.993215 4 C dxx
116 -2.845470 4 C dzz 111 -2.820524 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273121D+01
MO Center= 1.1D+00, -1.0D-01, 1.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.981696 7 N s 155 -6.032035 6 N s
188 -4.971083 7 N s 180 4.750638 7 N s
159 4.360059 6 N s 151 -3.944094 6 N s
14 2.775919 1 C s 101 -2.485030 4 C s
192 -2.427786 7 N dxx 197 -2.436610 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.280174D+01
MO Center= -8.7D-01, 2.3D-02, 2.5D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.758384 3 N s 64 6.440764 3 N s
81 -3.266672 3 N dzz 79 -3.225481 3 N dyy
76 -3.200868 3 N dxx 82 -2.989134 3 N dxx
85 -2.923335 3 N dyy 87 -2.809715 3 N dzz
72 -1.933626 3 N s 60 -1.881340 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287372D+01
MO Center= 1.2D+00, 7.3D-02, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.188660 6 N s 155 4.979223 6 N s
180 4.752442 7 N s 184 4.104007 7 N s
166 -2.507645 6 N dyy 168 -2.464838 6 N dzz
163 -2.425884 6 N dxx 195 -2.204776 7 N dyy
172 -2.135584 6 N dyy 197 -2.130801 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.766685D+01
MO Center= -4.7D-01, -1.9D+00, -5.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.312262 2 O s 39 6.151804 2 O s
50 -3.171652 2 O dyy 47 -3.152310 2 O dxx
52 -3.165706 2 O dzz 53 -2.652507 2 O dxx
56 -2.649975 2 O dyy 58 -2.643458 2 O dzz
122 2.469010 5 O s 43 -2.346753 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777843D+01
MO Center= -5.0D-01, 1.9D+00, -3.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.975335 5 O s 122 7.074311 5 O s
137 -3.176046 5 O dyy 134 -3.157925 5 O dxx
139 -3.163469 5 O dzz 39 -2.789808 2 O s
99 -2.798069 4 C py 140 -2.797245 5 O dxx
145 -2.794970 5 O dzz 143 -2.660053 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.576969D+01
MO Center= -1.0D-01, 8.9D-01, -3.5D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.708037 4 C s 93 4.825859 4 C s
159 -4.432131 6 N s 89 -4.284413 4 C s
188 3.774943 7 N s 10 -3.316892 1 C s
111 -3.196802 4 C dxx 114 -3.176941 4 C dyy
116 -3.173366 4 C dzz 110 -2.703364 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.582761D+01
MO Center= -5.9D-02, -7.4D-01, 7.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.085759 1 C s 97 5.276543 4 C s
6 4.951366 1 C s 2 -4.293440 1 C s
29 -3.182064 1 C dzz 27 -3.039091 1 C dyy
24 -2.991818 1 C dxx 23 -2.708999 1 C dzz
18 -2.603923 1 C dxx 21 -2.581932 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.022160D+01
MO Center= 8.2D-01, -2.7D-01, 2.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.635728 7 N s 180 4.136505 7 N s
188 -3.630808 7 N s 176 -3.426837 7 N s
68 3.188046 3 N s 155 3.076178 6 N s
151 2.676608 6 N s 147 -2.135119 6 N s
201 -2.114189 7 N dyy 203 -2.056810 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.120432D+01
MO Center= 9.5D-01, 7.8D-02, 1.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.293248 6 N s 184 -7.089440 7 N s
188 5.629659 7 N s 159 -4.973052 6 N s
68 3.626854 3 N s 147 -3.251284 6 N s
151 3.146725 6 N s 101 3.079531 4 C s
14 -2.890907 1 C s 180 -2.849876 7 N s
Vector 231 Occ=0.000000D+00 E= 5.128775D+01
MO Center= -3.5D-01, 1.8D-01, 2.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.256820 3 N s 64 4.163902 3 N s
155 -4.080574 6 N s 60 -3.863691 3 N s
159 2.950110 6 N s 82 -2.871664 3 N dxx
72 -2.766279 3 N s 85 -2.709813 3 N dyy
87 -2.554558 3 N dzz 151 -2.508885 6 N s
Vector 232 Occ=0.000000D+00 E= 6.703865D+01
MO Center= -4.8D-01, 9.3D-02, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.294714 5 O s 39 4.074905 2 O s
35 3.698659 2 O s 122 3.676201 5 O s
118 -3.120086 5 O s 31 -3.018280 2 O s
117 1.953179 5 O s 30 1.887637 2 O s
43 -1.847689 2 O s 140 -1.830392 5 O dxx
Vector 233 Occ=0.000000D+00 E= 6.736796D+01
MO Center= -4.8D-01, -7.1D-02, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.195776 5 O s 39 -5.306192 2 O s
35 -3.689024 2 O s 122 3.419635 5 O s
31 3.144354 2 O s 118 -3.032262 5 O s
184 2.645003 7 N s 99 -2.467472 4 C py
155 -2.293142 6 N s 30 -1.958635 2 O s
center of mass
--------------
x = 0.02196265 y = 0.02059051 z = -0.00600819
moments of inertia (a.u.)
------------------
803.145684412455 -6.564490681482 -2.104720116227
-6.564490681482 237.610860669218 3.027423064642
-2.104720116227 3.027423064642 1038.586635545323
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.819039 -0.405284 -0.405284 -0.008471
1 0 1 0 -0.912820 -0.422790 -0.422790 -0.067241
1 0 0 1 0.239723 0.131210 0.131210 -0.022697
2 2 0 0 -23.587096 -79.070650 -79.070650 134.554205
2 1 1 0 8.178408 -2.383979 -2.383979 12.946367
2 1 0 1 -0.656426 -0.597189 -0.597189 0.537953
2 0 2 0 -36.511514 -225.326278 -225.326278 414.141041
2 0 1 1 -1.596072 0.938490 0.938490 -3.473051
2 0 0 2 -29.679159 -15.314630 -15.314630 0.950102
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.096587 -1.973824 0.015784 -0.001139 0.001521 0.000345
2 O -0.889489 -4.373470 -0.095636 0.000646 -0.000639 0.000365
3 N -1.707383 0.060047 0.038681 -0.000181 -0.000563 0.000083
4 C -0.228062 2.263963 -0.013330 -0.000491 0.001899 -0.000101
5 O -0.938841 4.427184 -0.062478 0.000290 -0.001494 0.000141
6 N 2.155642 1.277782 0.011184 -0.000581 0.000884 -0.000264
7 N 2.237694 -1.338609 0.044476 0.001679 -0.001827 -0.000100
8 H -2.421888 -4.581467 0.856227 -0.000278 0.000322 -0.000511
9 H -3.576857 0.068255 -0.291234 -0.000096 0.000109 0.000037
10 H 3.763140 2.280881 0.002108 0.000151 -0.000212 0.000005
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.43 |
----------------------------------------
| WALL | 0.01 | 14.45 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 1 -392.70071745 -2.3D-04 0.00151 0.00034 0.00791 0.02037 194.8
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 1.33866 0.00019
2 Stretch 1 3 1.37299 -0.00003
3 Stretch 1 7 1.28026 0.00066
4 Stretch 2 8 0.96094 -0.00007
5 Stretch 3 4 1.40490 0.00027
6 Stretch 3 9 1.00458 0.00009
7 Stretch 4 5 1.20522 -0.00151
8 Stretch 4 6 1.36515 0.00032
9 Stretch 6 7 1.38533 0.00084
10 Stretch 6 10 1.00270 0.00002
11 Bend 1 2 8 110.49128 -0.00018
12 Bend 1 3 4 107.73619 0.00015
13 Bend 1 3 9 127.82377 -0.00001
14 Bend 1 7 6 103.41575 -0.00073
15 Bend 2 1 3 123.32508 -0.00006
16 Bend 2 1 7 123.50420 -0.00040
17 Bend 3 1 7 113.14655 0.00046
18 Bend 3 4 5 127.95209 -0.00014
19 Bend 3 4 6 101.38110 0.00004
20 Bend 4 3 9 122.80162 -0.00013
21 Bend 4 6 7 114.27635 0.00007
22 Bend 4 6 10 125.55404 0.00009
23 Bend 5 4 6 130.66674 0.00009
24 Bend 7 6 10 120.16939 -0.00017
25 Torsion 1 3 4 5 178.41720 0.00004
26 Torsion 1 3 4 6 -1.67159 0.00004
27 Torsion 1 7 6 4 0.60381 0.00004
28 Torsion 1 7 6 10 -179.23366 -0.00001
29 Torsion 2 1 3 4 -175.97081 0.00005
30 Torsion 2 1 3 9 -10.42423 0.00006
31 Torsion 2 1 7 6 176.51111 -0.00007
32 Torsion 3 1 2 8 -36.26726 0.00026
33 Torsion 3 1 7 6 -1.75175 -0.00002
34 Torsion 3 4 6 7 0.70095 -0.00005
35 Torsion 3 4 6 10 -179.47176 -0.00000
36 Torsion 4 3 1 7 2.29563 -0.00001
37 Torsion 5 4 3 9 11.98246 0.00001
38 Torsion 5 4 6 7 -179.39135 -0.00005
39 Torsion 5 4 6 10 0.43593 -0.00000
40 Torsion 6 4 3 9 -168.10634 0.00001
41 Torsion 7 1 2 8 145.64444 0.00031
42 Torsion 7 1 3 9 167.84221 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 196.1
Time prior to 1st pass: 196.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7007206109 -6.95D+02 4.10D-05 8.85D-05 203.4
d= 0,ls=0.0,diis 2 -392.7007320792 -1.15D-05 1.21D-05 6.60D-06 210.7
d= 0,ls=0.0,diis 3 -392.7007322513 -1.72D-07 6.55D-06 7.83D-06 217.9
Total DFT energy = -392.700732251322
One electron energy = -1133.908348100903
Coulomb energy = 488.599911498860
Exchange-Corr. energy = -49.820016403920
Nuclear repulsion energy = 302.427720754642
Numeric. integr. density = 51.999999198446
Total iterative time = 21.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970265D+01
MO Center= -4.7D-01, -2.3D+00, -5.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553966 2 O s 31 0.464509 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960440D+01
MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553953 5 O s 118 0.464626 5 O s
126 0.029060 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482529D+01
MO Center= 1.1D+00, 6.8D-01, 6.4D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560352 6 N s 147 0.458802 6 N s
155 0.039318 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482262D+01
MO Center= -9.0D-01, 3.2D-02, 2.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560342 3 N s 60 0.458802 3 N s
68 0.038344 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479296D+01
MO Center= 1.2D+00, -7.1D-01, 2.3D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560364 7 N s 176 0.458777 7 N s
184 0.041421 7 N s 188 -0.030736 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069425D+01
MO Center= -5.2D-02, -1.0D+00, 7.1D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566482 1 C s 2 0.453236 1 C s
10 0.067863 1 C s 6 0.028076 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069269D+01
MO Center= -1.2D-01, 1.2D+00, -7.0D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566491 4 C s 89 0.453287 4 C s
97 0.068846 4 C s 93 0.026679 4 C s
Vector 8 Occ=2.000000D+00 E=-1.257668D+00
MO Center= -2.5D-01, -1.3D+00, 1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.392061 2 O s 39 0.242772 2 O s
6 0.209361 1 C s 64 0.161975 3 N s
180 0.147117 7 N s 151 0.138970 6 N s
31 -0.134062 2 O s 93 0.102835 4 C s
10 0.096166 1 C s 2 -0.087525 1 C s
Vector 9 Occ=2.000000D+00 E=-1.210643D+00
MO Center= -7.8D-02, 2.4D-02, 6.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.290438 2 O s 151 -0.226288 6 N s
122 -0.223682 5 O s 39 0.211555 2 O s
93 -0.204665 4 C s 126 -0.172894 5 O s
64 -0.152260 3 N s 180 -0.125778 7 N s
31 -0.099375 2 O s 97 -0.097622 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150020D+00
MO Center= -4.3D-02, 1.1D+00, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.395306 5 O s 126 0.263427 5 O s
180 -0.201339 7 N s 151 -0.167262 6 N s
118 -0.136098 5 O s 35 0.123831 2 O s
93 0.115507 4 C s 95 0.109312 4 C py
91 0.092947 4 C py 6 -0.088010 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047659D+00
MO Center= -2.6D-01, 7.7D-02, -5.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424819 3 N s 151 -0.230287 6 N s
68 0.176821 3 N s 180 -0.170866 7 N s
60 -0.145677 3 N s 155 -0.126371 6 N s
59 -0.093860 3 N s 184 -0.084391 7 N s
147 0.081451 6 N s 7 -0.077684 1 C px
Vector 12 Occ=2.000000D+00 E=-9.448405D-01
MO Center= 6.2D-01, -1.9D-02, 1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.299530 6 N s 180 -0.290889 7 N s
6 -0.221388 1 C s 155 0.146773 6 N s
122 -0.137352 5 O s 93 0.134377 4 C s
184 -0.128738 7 N s 147 -0.101210 6 N s
176 0.097975 7 N s 7 -0.097075 1 C px
Vector 13 Occ=2.000000D+00 E=-7.675536D-01
MO Center= 1.4D-01, 3.5D-01, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.270257 4 C s 152 -0.200585 6 N px
65 0.166993 3 N px 215 -0.148068 9 H s
148 -0.137509 6 N px 225 -0.132800 10 H s
61 0.116492 3 N px 64 -0.112352 3 N s
214 -0.106388 9 H s 68 -0.105715 3 N s
Vector 14 Occ=2.000000D+00 E=-7.507318D-01
MO Center= -1.8D-01, -9.4D-01, 2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266972 1 C s 37 0.177545 2 O py
180 -0.169052 7 N s 66 -0.140357 3 N py
36 0.137495 2 O px 153 0.135649 6 N py
205 -0.121732 8 H s 33 0.119914 2 O py
41 0.118440 2 O py 94 0.102516 4 C px
Vector 15 Occ=2.000000D+00 E=-7.000887D-01
MO Center= -5.4D-01, -6.4D-01, 8.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.202564 3 N py 8 -0.180565 1 C py
36 0.174775 2 O px 62 0.133360 3 N py
93 0.132521 4 C s 65 -0.131853 3 N px
4 -0.120046 1 C py 7 0.118291 1 C px
32 0.118218 2 O px 70 0.117201 3 N py
Vector 16 Occ=2.000000D+00 E=-6.162328D-01
MO Center= -3.8D-03, -2.7D-01, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.169813 6 N py 65 0.162348 3 N px
182 0.150472 7 N py 94 -0.140375 4 C px
7 -0.135606 1 C px 215 -0.134238 9 H s
181 0.112545 7 N px 149 -0.110969 6 N py
38 -0.109830 2 O pz 61 0.109288 3 N px
Vector 17 Occ=2.000000D+00 E=-6.022523D-01
MO Center= 1.2D-01, 1.0D-01, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.159222 6 N px 9 0.139320 1 C pz
67 0.137500 3 N pz 225 0.128964 10 H s
94 -0.126084 4 C px 38 0.117796 2 O pz
215 -0.115769 9 H s 65 0.112249 3 N px
96 0.108694 4 C pz 148 0.107823 6 N px
Vector 18 Occ=2.000000D+00 E=-5.836647D-01
MO Center= 4.3D-01, -2.4D-02, -1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.166247 10 H s 152 0.163294 6 N px
153 0.141585 6 N py 37 -0.133992 2 O py
65 0.118553 3 N px 8 0.115302 1 C py
182 -0.114454 7 N py 224 0.111153 10 H s
148 0.110525 6 N px 154 -0.101604 6 N pz
Vector 19 Occ=2.000000D+00 E=-5.442388D-01
MO Center= -3.5D-01, 1.5D-01, -4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.233594 5 O s 124 0.214998 5 O py
39 0.190447 2 O s 93 -0.183036 4 C s
122 0.181936 5 O s 37 -0.176838 2 O py
120 0.151416 5 O py 41 -0.141717 2 O py
35 0.136760 2 O s 128 0.136907 5 O py
Vector 20 Occ=2.000000D+00 E=-5.233898D-01
MO Center= -3.8D-01, 4.7D-01, -8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.210240 2 O pz 124 0.202252 5 O py
126 0.201668 5 O s 42 0.169667 2 O pz
95 -0.162407 4 C py 122 0.161735 5 O s
120 0.143701 5 O py 34 0.141622 2 O pz
128 0.130618 5 O py 39 -0.125389 2 O s
Vector 21 Occ=2.000000D+00 E=-4.869332D-01
MO Center= -3.0D-01, -9.9D-01, 2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.250161 2 O px 40 0.206756 2 O px
32 0.169114 2 O px 37 -0.164116 2 O py
41 -0.153890 2 O py 38 0.137761 2 O pz
42 0.132764 2 O pz 96 -0.113681 4 C pz
125 -0.112674 5 O pz 33 -0.111629 2 O py
Vector 22 Occ=2.000000D+00 E=-4.319258D-01
MO Center= 2.4D-01, 3.4D-01, -9.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.228224 5 O pz 183 -0.216571 7 N pz
129 0.193790 5 O pz 154 -0.177556 6 N pz
187 -0.175470 7 N pz 38 0.153531 2 O pz
121 0.152789 5 O pz 158 -0.149571 6 N pz
179 -0.139948 7 N pz 42 0.136627 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.229440D-01
MO Center= 8.9D-01, -1.6D-01, 7.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.270033 7 N px 180 0.253971 7 N s
185 0.230564 7 N px 184 0.215484 7 N s
177 0.189163 7 N px 123 0.141765 5 O px
182 -0.140806 7 N py 6 -0.136871 1 C s
151 -0.126372 6 N s 127 0.120952 5 O px
Vector 24 Occ=2.000000D+00 E=-3.991051D-01
MO Center= -3.6D-01, 2.7D-03, 1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.319571 3 N pz 71 0.292451 3 N pz
63 0.206368 3 N pz 154 -0.185996 6 N pz
158 -0.168839 6 N pz 38 -0.153773 2 O pz
42 -0.136762 2 O pz 125 -0.122327 5 O pz
150 -0.119291 6 N pz 129 -0.105658 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.569645D-01
MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.348837 5 O px 127 0.317459 5 O px
119 0.236418 5 O px 184 -0.175413 7 N s
66 0.137557 3 N py 159 -0.132279 6 N s
112 0.130655 4 C dxy 181 -0.114038 7 N px
124 0.104016 5 O py 182 0.101875 7 N py
Vector 26 Occ=2.000000D+00 E=-2.936374D-01
MO Center= 3.7D-01, 3.0D-01, 3.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.243475 6 N pz 154 0.236600 6 N pz
183 -0.224448 7 N pz 125 -0.220425 5 O pz
187 -0.218012 7 N pz 129 -0.204950 5 O pz
9 -0.179459 1 C pz 13 -0.163404 1 C pz
150 0.154216 6 N pz 121 -0.148048 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.524149D-02
MO Center= -2.3D+00, -1.9D+00, 5.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.396596 8 H s 188 -1.203034 7 N s
217 1.123767 9 H s 101 -0.716462 4 C s
16 0.687031 1 C py 15 0.523899 1 C px
206 0.350958 8 H s 73 0.298519 3 N px
72 -0.283330 3 N s 103 0.274085 4 C py
Vector 28 Occ=0.000000D+00 E= 6.645604D-03
MO Center= 1.2D+00, 8.1D-01, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 2.005405 10 H s 188 -1.455650 7 N s
207 -1.185753 8 H s 14 1.105942 1 C s
160 -1.034779 6 N px 72 -1.023225 3 N s
217 0.929018 9 H s 161 -0.833694 6 N py
226 0.717038 10 H s 101 -0.567834 4 C s
Vector 29 Occ=0.000000D+00 E= 1.422596D-02
MO Center= -9.1D-01, -2.2D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.720098 9 H s 227 -1.590975 10 H s
73 1.560215 3 N px 14 -1.481012 1 C s
207 -1.293084 8 H s 188 1.241021 7 N s
160 1.171675 6 N px 216 0.829675 9 H s
10 -0.758268 1 C s 102 0.686920 4 C px
Vector 30 Occ=0.000000D+00 E= 3.951502D-02
MO Center= -3.8D-01, -4.7D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.282277 1 C s 16 1.961555 1 C py
17 1.456518 1 C pz 72 -1.275432 3 N s
73 -0.993030 3 N px 101 -0.936278 4 C s
104 0.914254 4 C pz 103 0.899064 4 C py
97 0.852469 4 C s 159 0.771967 6 N s
Vector 31 Occ=0.000000D+00 E= 4.475954D-02
MO Center= 2.5D-01, -4.9D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.259456 1 C s 101 4.908162 4 C s
72 -2.925796 3 N s 159 -2.070542 6 N s
188 -2.035856 7 N s 10 1.858918 1 C s
227 -1.475529 10 H s 97 1.276208 4 C s
130 -1.188750 5 O s 43 -1.133846 2 O s
Vector 32 Occ=0.000000D+00 E= 5.965199D-02
MO Center= 6.2D-01, 4.5D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.402535 1 C px 16 -2.279670 1 C py
130 2.103939 5 O s 103 -2.093160 4 C py
14 -1.893873 1 C s 72 1.730287 3 N s
217 1.646490 9 H s 101 -1.629150 4 C s
188 -1.539340 7 N s 97 -1.335518 4 C s
Vector 33 Occ=0.000000D+00 E= 6.562065D-02
MO Center= -4.4D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.078655 3 N s 15 3.972073 1 C px
14 -3.183537 1 C s 102 -1.769748 4 C px
207 1.462943 8 H s 130 -1.341176 5 O s
43 1.211095 2 O s 190 1.214484 7 N py
103 1.097938 4 C py 74 -1.090149 3 N py
Vector 34 Occ=0.000000D+00 E= 6.639019D-02
MO Center= -3.8D-01, -3.8D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.416119 3 N s 14 -2.659393 1 C s
15 1.968462 1 C px 130 -1.944547 5 O s
103 1.779684 4 C py 207 1.482883 8 H s
73 1.089450 3 N px 10 -1.016174 1 C s
99 0.844785 4 C py 102 -0.793455 4 C px
Vector 35 Occ=0.000000D+00 E= 8.031991D-02
MO Center= -2.4D-01, 3.2D-01, -2.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.169158 1 C py 17 1.677120 1 C pz
104 -1.683679 4 C pz 72 -1.438995 3 N s
43 1.358094 2 O s 14 1.322361 1 C s
101 -1.077618 4 C s 188 -0.845443 7 N s
207 0.834366 8 H s 160 0.614467 6 N px
Vector 36 Occ=0.000000D+00 E= 8.372298D-02
MO Center= -2.3D-01, 8.2D-01, -2.4D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.316135 4 C s 159 -2.642818 6 N s
188 2.186304 7 N s 16 -2.002802 1 C py
14 -1.972549 1 C s 102 1.881664 4 C px
104 1.705662 4 C pz 15 -1.291618 1 C px
206 -0.730421 8 H s 162 -0.714426 6 N pz
Vector 37 Occ=0.000000D+00 E= 9.250502D-02
MO Center= -5.5D-01, -6.9D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.499479 1 C s 101 -4.757608 4 C s
159 4.571667 6 N s 207 -3.576731 8 H s
103 3.404522 4 C py 16 -3.321199 1 C py
43 -3.302933 2 O s 72 2.556657 3 N s
160 -2.550138 6 N px 15 -2.236558 1 C px
Vector 38 Occ=0.000000D+00 E= 1.040465D-01
MO Center= -4.8D-01, 9.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.248650 4 C px 159 -7.201278 6 N s
72 5.537463 3 N s 217 3.985388 9 H s
14 -3.218403 1 C s 15 2.963512 1 C px
227 -2.745027 10 H s 101 2.346026 4 C s
43 1.530889 2 O s 188 -1.035331 7 N s
Vector 39 Occ=0.000000D+00 E= 1.141749D-01
MO Center= 4.2D-01, -1.2D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.246439 4 C s 14 -18.317128 1 C s
188 18.153586 7 N s 159 -14.638169 6 N s
16 -10.448456 1 C py 103 -8.601779 4 C py
161 4.410156 6 N py 190 3.935769 7 N py
189 -2.346467 7 N px 15 -2.273416 1 C px
Vector 40 Occ=0.000000D+00 E= 1.272451D-01
MO Center= -6.5D-01, -4.1D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.398358 4 C s 14 -7.378177 1 C s
73 -4.277220 3 N px 97 2.603842 4 C s
15 2.588435 1 C px 74 -2.533505 3 N py
103 -2.367728 4 C py 10 1.908985 1 C s
217 -1.779570 9 H s 159 -1.512801 6 N s
Vector 41 Occ=0.000000D+00 E= 1.389668D-01
MO Center= 1.6D-01, -1.6D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.294400 7 N s 159 -5.580335 6 N s
101 -5.179090 4 C s 14 4.868387 1 C s
161 3.575131 6 N py 190 2.521776 7 N py
74 2.218221 3 N py 73 1.633305 3 N px
217 1.337780 9 H s 10 -1.214366 1 C s
Vector 42 Occ=0.000000D+00 E= 1.429902D-01
MO Center= -9.3D-01, 2.2D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.407962 1 C s 101 -10.072610 4 C s
16 5.206063 1 C py 103 3.974240 4 C py
217 -3.457321 9 H s 73 -3.069372 3 N px
159 2.915227 6 N s 74 2.277269 3 N py
10 2.159281 1 C s 155 -1.575253 6 N s
Vector 43 Occ=0.000000D+00 E= 1.508753D-01
MO Center= 1.8D+00, 1.1D+00, 4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.537251 6 N px 73 4.536977 3 N px
227 -4.264150 10 H s 72 3.995356 3 N s
226 -2.679752 10 H s 97 2.364022 4 C s
217 2.215467 9 H s 161 2.152249 6 N py
216 1.697789 9 H s 10 -1.358857 1 C s
Vector 44 Occ=0.000000D+00 E= 1.773444D-01
MO Center= -1.9D-01, -6.2D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.611153 4 C s 188 -7.112007 7 N s
159 4.565543 6 N s 161 -3.882849 6 N py
15 -3.463366 1 C px 190 -2.923879 7 N py
16 -2.863840 1 C py 72 -2.614822 3 N s
14 -2.253206 1 C s 206 -2.084030 8 H s
Vector 45 Occ=0.000000D+00 E= 1.889110D-01
MO Center= 5.1D-01, -3.5D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.095862 4 C s 159 -2.991357 6 N s
189 2.293514 7 N px 206 2.262584 8 H s
160 -2.178785 6 N px 43 -2.095199 2 O s
103 -2.012499 4 C py 161 1.939675 6 N py
72 -1.775746 3 N s 97 -1.658474 4 C s
Vector 46 Occ=0.000000D+00 E= 1.958690D-01
MO Center= 8.3D-02, -7.2D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.638531 4 C s 10 4.546605 1 C s
14 3.530553 1 C s 74 3.013205 3 N py
97 -2.877989 4 C s 159 2.844147 6 N s
15 -2.605840 1 C px 102 2.192998 4 C px
72 1.862873 3 N s 207 -1.835214 8 H s
Vector 47 Occ=0.000000D+00 E= 1.997659D-01
MO Center= 4.5D-01, 6.5D-02, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.553483 3 N s 97 -5.255116 4 C s
101 -4.100722 4 C s 159 3.277536 6 N s
73 2.239298 3 N px 189 2.067695 7 N px
14 -1.695991 1 C s 188 -1.651611 7 N s
75 -1.583918 3 N pz 160 -1.501205 6 N px
Vector 48 Occ=0.000000D+00 E= 2.083141D-01
MO Center= -4.5D-01, -5.9D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.274158 3 N s 101 -7.849932 4 C s
159 6.519946 6 N s 14 -5.263570 1 C s
10 -4.274744 1 C s 97 -2.774927 4 C s
207 2.425400 8 H s 15 2.377192 1 C px
216 -2.345836 9 H s 16 1.888668 1 C py
Vector 49 Occ=0.000000D+00 E= 2.202973D-01
MO Center= 6.2D-01, -2.6D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.600714 1 C px 102 -3.526034 4 C px
161 3.210579 6 N py 72 -3.037524 3 N s
74 -2.908449 3 N py 159 2.655999 6 N s
191 2.246474 7 N pz 73 -1.968854 3 N px
10 -1.787429 1 C s 188 1.782803 7 N s
Vector 50 Occ=0.000000D+00 E= 2.285767D-01
MO Center= 3.3D-01, -6.1D-01, 8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.729547 1 C s 16 4.932563 1 C py
190 -4.322523 7 N py 74 4.050716 3 N py
101 -3.861037 4 C s 72 -2.948562 3 N s
160 2.498780 6 N px 10 2.392495 1 C s
15 -2.372355 1 C px 159 2.015401 6 N s
Vector 51 Occ=0.000000D+00 E= 2.484206D-01
MO Center= 5.9D-02, -6.6D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.355600 6 N s 15 -3.765625 1 C px
190 -3.511739 7 N py 73 3.425515 3 N px
97 -3.397667 4 C s 188 -3.145811 7 N s
14 -2.940441 1 C s 16 -2.932898 1 C py
216 2.916763 9 H s 10 -2.495021 1 C s
Vector 52 Occ=0.000000D+00 E= 2.499415D-01
MO Center= -1.4D-01, -1.3D+00, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.243615 1 C s 16 4.462902 1 C py
10 3.902088 1 C s 159 -3.632185 6 N s
101 -3.274834 4 C s 161 3.106122 6 N py
97 2.519268 4 C s 15 2.467365 1 C px
45 -2.387788 2 O py 73 -2.139131 3 N px
Vector 53 Occ=0.000000D+00 E= 2.647133D-01
MO Center= -2.0D-01, 5.1D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.324937 6 N s 73 -7.043693 3 N px
216 -5.618871 9 H s 188 -5.528179 7 N s
14 5.368293 1 C s 226 -4.923396 10 H s
10 4.314981 1 C s 97 4.030012 4 C s
160 2.704610 6 N px 217 -2.588245 9 H s
Vector 54 Occ=0.000000D+00 E= 2.689822D-01
MO Center= 2.9D-01, -1.1D+00, -9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.781348 6 N s 72 -7.333005 3 N s
206 -5.695265 8 H s 43 5.000583 2 O s
190 -4.674811 7 N py 44 -3.201026 2 O px
102 -2.612329 4 C px 188 -2.590912 7 N s
46 2.441225 2 O pz 16 2.080223 1 C py
Vector 55 Occ=0.000000D+00 E= 2.729409D-01
MO Center= 6.6D-03, -5.3D-01, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.993533 6 N s 188 -5.758275 7 N s
190 -5.304349 7 N py 43 -4.531101 2 O s
161 -4.008063 6 N py 72 3.777219 3 N s
45 -2.608086 2 O py 216 -2.397976 9 H s
97 2.339300 4 C s 16 2.208692 1 C py
Vector 56 Occ=0.000000D+00 E= 2.855107D-01
MO Center= -1.7D-01, -3.3D-01, 2.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.850533 4 C s 159 -11.726303 6 N s
188 9.596178 7 N s 14 -8.689318 1 C s
72 -5.210748 3 N s 160 3.307416 6 N px
97 3.226475 4 C s 74 -3.135294 3 N py
43 2.787611 2 O s 103 -2.404626 4 C py
Vector 57 Occ=0.000000D+00 E= 2.897028D-01
MO Center= -2.7D-01, 1.0D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.134634 7 N s 159 16.544726 6 N s
72 -10.592760 3 N s 14 9.970447 1 C s
190 -6.697271 7 N py 101 -6.624194 4 C s
16 4.558980 1 C py 216 4.398274 9 H s
10 4.219981 1 C s 161 -4.233934 6 N py
Vector 58 Occ=0.000000D+00 E= 2.968611D-01
MO Center= 6.2D-01, 5.0D-02, -8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.102522 7 N s 159 -12.514288 6 N s
161 11.542257 6 N py 190 8.274797 7 N py
102 -5.221749 4 C px 73 3.763024 3 N px
226 -3.591368 10 H s 43 -3.215519 2 O s
72 -3.175327 3 N s 216 3.170514 9 H s
Vector 59 Occ=0.000000D+00 E= 3.197779D-01
MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.227293 1 C s 101 -3.586483 4 C s
159 3.107880 6 N s 104 -2.913626 4 C pz
43 -2.741599 2 O s 133 2.455934 5 O pz
17 2.394144 1 C pz 103 1.986552 4 C py
72 -1.800144 3 N s 46 -1.682038 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.255918D-01
MO Center= 2.7D-01, 5.4D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.315842 3 N s 14 -7.904854 1 C s
101 7.564483 4 C s 73 6.771625 3 N px
160 6.780605 6 N px 159 -6.282270 6 N s
161 4.451233 6 N py 226 -4.466867 10 H s
155 3.657072 6 N s 103 -3.468975 4 C py
Vector 61 Occ=0.000000D+00 E= 3.389938D-01
MO Center= -4.0D-02, 1.6D+00, 2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.934398 6 N s 188 -9.297997 7 N s
190 -4.936915 7 N py 14 -4.537887 1 C s
160 4.549815 6 N px 161 -4.203664 6 N py
102 -3.164258 4 C px 131 3.036450 5 O px
10 -2.763880 1 C s 101 2.597822 4 C s
Vector 62 Occ=0.000000D+00 E= 3.422832D-01
MO Center= 5.5D-02, 8.8D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.194087 6 N s 188 -28.631866 7 N s
14 16.811121 1 C s 101 -15.594411 4 C s
103 8.436575 4 C py 190 -7.851468 7 N py
161 -6.983873 6 N py 97 -5.594099 4 C s
10 5.354644 1 C s 43 -4.900815 2 O s
Vector 63 Occ=0.000000D+00 E= 3.531337D-01
MO Center= 2.4D-01, 9.1D-02, -9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.492891 7 N s 101 21.901504 4 C s
159 -21.790482 6 N s 14 -19.127281 1 C s
16 -13.053221 1 C py 103 -9.591866 4 C py
190 8.633035 7 N py 160 -6.533076 6 N px
130 -5.841503 5 O s 226 4.759315 10 H s
Vector 64 Occ=0.000000D+00 E= 3.743423D-01
MO Center= -3.5D-02, -5.9D-01, -2.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.533880 4 C s 43 -7.510868 2 O s
72 -4.701795 3 N s 14 -4.557821 1 C s
188 4.438509 7 N s 97 3.750642 4 C s
16 -3.607642 1 C py 10 3.225807 1 C s
103 -3.191984 4 C py 189 -2.947460 7 N px
Vector 65 Occ=0.000000D+00 E= 3.822839D-01
MO Center= 4.5D-01, -2.6D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.406503 7 N s 159 11.539425 6 N s
160 -9.308557 6 N px 43 9.160890 2 O s
72 -6.356957 3 N s 73 -4.811377 3 N px
226 4.615069 10 H s 189 4.395080 7 N px
10 4.117293 1 C s 101 -3.736647 4 C s
Vector 66 Occ=0.000000D+00 E= 3.979607D-01
MO Center= -2.4D-01, 1.2D+00, -6.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.717495 5 O s 188 -9.177442 7 N s
97 -5.823536 4 C s 161 -4.818598 6 N py
74 -4.782354 3 N py 132 -3.401853 5 O py
159 3.234048 6 N s 101 -2.783866 4 C s
226 2.696586 10 H s 43 -2.237205 2 O s
Vector 67 Occ=0.000000D+00 E= 4.649475D-01
MO Center= -4.5D-01, -1.9D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.347131 9 H s 72 -3.947393 3 N s
101 3.717434 4 C s 130 -3.597860 5 O s
159 -3.472181 6 N s 226 3.340534 10 H s
188 3.312777 7 N s 15 -3.083143 1 C px
12 -2.816905 1 C py 73 2.743415 3 N px
Vector 68 Occ=0.000000D+00 E= 5.071027D-01
MO Center= 1.5D-03, 4.3D-01, 4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.138954 6 N s 188 -13.942459 7 N s
97 -12.761534 4 C s 10 8.986272 1 C s
101 -7.296527 4 C s 190 -6.123940 7 N py
14 5.528181 1 C s 130 5.113716 5 O s
161 -4.368838 6 N py 226 -4.259275 10 H s
Vector 69 Occ=0.000000D+00 E= 5.242672D-01
MO Center= -8.1D-01, -1.4D+00, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.991674 6 N s 188 -5.227348 7 N s
101 -4.900437 4 C s 206 -4.778877 8 H s
14 3.794843 1 C s 216 -3.019622 9 H s
73 -2.853510 3 N px 16 2.529476 1 C py
190 -2.295629 7 N py 103 1.941175 4 C py
Vector 70 Occ=0.000000D+00 E= 5.307132D-01
MO Center= -1.2D-01, -4.8D-01, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.523988 6 N s 97 -6.723266 4 C s
101 -5.007608 4 C s 11 -3.841144 1 C px
184 3.316765 7 N s 14 2.762257 1 C s
190 -2.584077 7 N py 43 -2.057259 2 O s
93 1.846652 4 C s 188 -1.795397 7 N s
Vector 71 Occ=0.000000D+00 E= 5.545846D-01
MO Center= -1.3D-01, -5.8D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 22.362059 1 C s 97 11.073256 4 C s
72 -10.524050 3 N s 14 8.747458 1 C s
188 -8.577705 7 N s 6 -5.782730 1 C s
43 -3.962638 2 O s 68 -3.879503 3 N s
159 3.881859 6 N s 101 3.174435 4 C s
Vector 72 Occ=0.000000D+00 E= 5.697765D-01
MO Center= -3.2D-01, -1.6D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.236562 3 N px 97 -2.886611 4 C s
184 2.776374 7 N s 15 -2.528919 1 C px
11 -2.434985 1 C px 74 2.075310 3 N py
10 -2.045199 1 C s 161 -2.004585 6 N py
12 -1.913762 1 C py 216 1.859285 9 H s
Vector 73 Occ=0.000000D+00 E= 5.967489D-01
MO Center= -3.1D-01, -5.3D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.679451 1 C s 72 -5.750478 3 N s
14 4.832903 1 C s 97 4.761039 4 C s
68 -3.938108 3 N s 99 -3.082408 4 C py
11 -2.698000 1 C px 160 2.691840 6 N px
155 -2.475329 6 N s 184 2.485782 7 N s
Vector 74 Occ=0.000000D+00 E= 6.088624D-01
MO Center= 6.9D-01, -2.9D-02, -2.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.943125 7 N s 72 7.659143 3 N s
14 -7.529178 1 C s 97 6.670504 4 C s
101 6.468177 4 C s 68 5.731317 3 N s
159 -5.332424 6 N s 226 -5.007526 10 H s
16 -4.832378 1 C py 130 -4.082384 5 O s
Vector 75 Occ=0.000000D+00 E= 6.261568D-01
MO Center= 1.3D-02, -3.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.232513 4 C s 159 -11.266214 6 N s
188 9.627692 7 N s 99 -7.484862 4 C py
10 -6.596889 1 C s 72 -6.429018 3 N s
155 -5.324774 6 N s 68 -4.852567 3 N s
161 4.050327 6 N py 160 3.924321 6 N px
Vector 76 Occ=0.000000D+00 E= 6.413349D-01
MO Center= -1.3D-01, 6.8D-01, -4.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.621225 6 N s 226 -4.995412 10 H s
216 4.917626 9 H s 73 4.812181 3 N px
97 -4.532362 4 C s 102 -4.124065 4 C px
101 -3.840048 4 C s 161 3.767567 6 N py
98 -2.951604 4 C px 155 2.309421 6 N s
Vector 77 Occ=0.000000D+00 E= 6.650688D-01
MO Center= -1.9D-01, 6.3D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.681530 6 N s 72 5.308224 3 N s
216 -5.168691 9 H s 73 -3.643004 3 N px
102 3.603702 4 C px 68 3.502505 3 N s
226 3.465365 10 H s 10 3.316275 1 C s
97 3.114568 4 C s 161 -2.936675 6 N py
Vector 78 Occ=0.000000D+00 E= 6.703853D-01
MO Center= 3.9D-01, 7.6D-02, 7.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.246359 4 C s 11 -4.362195 1 C px
130 -4.374344 5 O s 101 4.273344 4 C s
188 4.156411 7 N s 68 4.073299 3 N s
43 -3.834426 2 O s 99 3.636724 4 C py
93 -3.266072 4 C s 184 2.958184 7 N s
Vector 79 Occ=0.000000D+00 E= 6.969787D-01
MO Center= -7.4D-01, -4.9D-01, -6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.728357 3 N s 10 -8.623400 1 C s
14 -7.626339 1 C s 184 -4.364811 7 N s
155 -4.270279 6 N s 98 4.062001 4 C px
6 3.189541 1 C s 159 -2.981450 6 N s
73 2.530562 3 N px 188 2.261227 7 N s
Vector 80 Occ=0.000000D+00 E= 7.127777D-01
MO Center= 2.0D-02, 2.6D-01, -2.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.496806 4 C s 12 -4.890412 1 C py
98 -3.925012 4 C px 159 3.130548 6 N s
160 -2.951841 6 N px 70 -2.875347 3 N py
39 -2.494110 2 O s 130 -2.460613 5 O s
43 -2.169360 2 O s 11 2.058671 1 C px
Vector 81 Occ=0.000000D+00 E= 7.224976D-01
MO Center= 9.5D-02, 2.0D-01, 9.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.995646 3 N s 14 3.672532 1 C s
101 -3.660306 4 C s 12 -3.137328 1 C py
43 -3.043657 2 O s 69 2.228276 3 N px
188 -2.123736 7 N s 68 1.935409 3 N s
184 1.923959 7 N s 10 1.422325 1 C s
Vector 82 Occ=0.000000D+00 E= 7.236000D-01
MO Center= -2.6D-01, -2.9D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.467377 4 C s 188 6.337840 7 N s
97 5.604388 4 C s 72 -5.537345 3 N s
14 -5.436352 1 C s 68 -4.737452 3 N s
73 -4.020343 3 N px 98 -3.217036 4 C px
216 -2.974893 9 H s 155 2.420508 6 N s
Vector 83 Occ=0.000000D+00 E= 7.415418D-01
MO Center= -2.4D-01, 4.6D-01, -3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.346348 4 C s 14 -6.217084 1 C s
99 5.409252 4 C py 130 -5.229972 5 O s
97 4.998644 4 C s 155 4.083291 6 N s
159 -3.875144 6 N s 12 3.091966 1 C py
103 -2.773307 4 C py 10 2.561558 1 C s
Vector 84 Occ=0.000000D+00 E= 7.676395D-01
MO Center= 1.1D-01, 4.4D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.313136 6 N s 68 5.143164 3 N s
101 2.893910 4 C s 43 2.571841 2 O s
11 2.305481 1 C px 72 2.074333 3 N s
98 1.874191 4 C px 188 -1.807638 7 N s
99 1.788588 4 C py 155 1.774457 6 N s
Vector 85 Occ=0.000000D+00 E= 7.864549D-01
MO Center= 3.6D-02, -7.0D-02, -2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.478467 6 N s 155 -5.736007 6 N s
101 -5.571774 4 C s 43 -4.187832 2 O s
14 3.399471 1 C s 68 -3.140341 3 N s
11 -3.094264 1 C px 160 -2.914764 6 N px
15 -2.414695 1 C px 10 2.212822 1 C s
Vector 86 Occ=0.000000D+00 E= 7.955638D-01
MO Center= 5.4D-01, -5.4D-01, 2.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.150104 6 N s 97 -4.911962 4 C s
155 -4.212584 6 N s 161 -4.058355 6 N py
43 3.841344 2 O s 12 3.724879 1 C py
99 2.920293 4 C py 226 2.879570 10 H s
160 -2.495169 6 N px 68 -2.468339 3 N s
Vector 87 Occ=0.000000D+00 E= 8.183157D-01
MO Center= 1.3D-01, -1.3D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.941315 3 N s 72 -7.197708 3 N s
159 6.266281 6 N s 97 -6.234879 4 C s
160 -5.921300 6 N px 226 4.628088 10 H s
73 -3.169101 3 N px 161 -3.174678 6 N py
64 -3.114108 3 N s 188 -2.950148 7 N s
Vector 88 Occ=0.000000D+00 E= 8.312887D-01
MO Center= -3.8D-02, 2.5D-01, 2.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.112522 7 N s 155 8.442258 6 N s
10 -7.210865 1 C s 72 6.802886 3 N s
73 5.748021 3 N px 68 -5.327553 3 N s
160 4.590179 6 N px 216 3.908415 9 H s
188 -3.414259 7 N s 98 -2.877120 4 C px
Vector 89 Occ=0.000000D+00 E= 8.388858D-01
MO Center= 1.5D-01, 1.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.085045 1 C s 68 -9.268636 3 N s
97 7.994714 4 C s 184 -2.816848 7 N s
12 2.705388 1 C py 130 -2.630167 5 O s
14 2.459343 1 C s 155 -2.434310 6 N s
69 -2.133617 3 N px 161 2.101347 6 N py
Vector 90 Occ=0.000000D+00 E= 8.503791D-01
MO Center= 1.2D+00, -6.1D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.131989 7 N s 159 17.201106 6 N s
101 -8.122770 4 C s 14 8.040321 1 C s
97 -6.678389 4 C s 160 -4.875788 6 N px
161 -4.581735 6 N py 10 4.365509 1 C s
226 2.729928 10 H s 103 2.680518 4 C py
Vector 91 Occ=0.000000D+00 E= 8.669606D-01
MO Center= 8.2D-01, -2.3D-01, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.627614 7 N s 159 -9.488164 6 N s
101 5.745164 4 C s 14 -5.168143 1 C s
68 3.517151 3 N s 184 -2.588758 7 N s
16 -2.557715 1 C py 10 -2.483919 1 C s
43 -2.405490 2 O s 12 -2.240492 1 C py
Vector 92 Occ=0.000000D+00 E= 8.908321D-01
MO Center= 3.3D-01, -3.2D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.197208 6 N s 155 -11.057536 6 N s
188 -9.183778 7 N s 184 7.774571 7 N s
97 5.737659 4 C s 101 -5.579587 4 C s
14 5.494989 1 C s 190 -4.477431 7 N py
186 4.290518 7 N py 157 3.004061 6 N py
Vector 93 Occ=0.000000D+00 E= 9.251054D-01
MO Center= -1.4D-01, -5.6D-01, -7.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.589038 7 N s 159 -9.723312 6 N s
184 -9.415783 7 N s 155 8.032215 6 N s
101 6.044936 4 C s 10 4.793316 1 C s
72 -4.800355 3 N s 14 -4.588005 1 C s
190 4.365892 7 N py 130 -3.810805 5 O s
Vector 94 Occ=0.000000D+00 E= 9.398585D-01
MO Center= 1.6D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.126787 7 N s 10 -8.159505 1 C s
68 6.033970 3 N s 11 -5.968937 1 C px
155 -5.531732 6 N s 185 -5.292415 7 N px
188 3.993207 7 N s 98 3.411971 4 C px
159 -2.993252 6 N s 14 2.746612 1 C s
Vector 95 Occ=0.000000D+00 E= 9.595520D-01
MO Center= 6.9D-01, 6.3D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.085275 6 N s 188 -11.484538 7 N s
190 -4.527174 7 N py 43 -4.390900 2 O s
155 -4.319045 6 N s 184 4.230013 7 N s
12 -4.157601 1 C py 130 4.176178 5 O s
99 -3.977659 4 C py 14 3.950193 1 C s
Vector 96 Occ=0.000000D+00 E= 9.638708D-01
MO Center= -3.3D-02, -1.2D+00, 3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.592825 2 O s 159 -4.770019 6 N s
12 4.582477 1 C py 184 -4.279487 7 N s
155 3.621363 6 N s 72 2.896440 3 N s
10 -2.848246 1 C s 40 2.352049 2 O px
205 2.181158 8 H s 130 -2.126444 5 O s
Vector 97 Occ=0.000000D+00 E= 1.014987D+00
MO Center= -1.4D-02, 3.6D-02, -3.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.602403 7 N s 184 -5.302521 7 N s
155 5.054876 6 N s 159 -3.861834 6 N s
68 3.534735 3 N s 99 3.472223 4 C py
130 -3.122638 5 O s 97 -2.586036 4 C s
14 -2.230206 1 C s 101 2.092536 4 C s
Vector 98 Occ=0.000000D+00 E= 1.031332D+00
MO Center= -1.5D-01, -1.0D-01, -6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.017192 4 C s 155 -5.686350 6 N s
69 -5.468832 3 N px 10 5.357910 1 C s
68 -4.565464 3 N s 184 -4.400154 7 N s
99 -4.184412 4 C py 101 3.498832 4 C s
43 -3.054788 2 O s 188 2.665693 7 N s
Vector 99 Occ=0.000000D+00 E= 1.056682D+00
MO Center= -1.9D-01, 3.5D-01, 4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -6.440031 4 C py 97 6.237212 4 C s
126 4.580737 5 O s 130 3.950403 5 O s
39 3.848940 2 O s 68 -3.597457 3 N s
155 -3.463570 6 N s 93 -3.279394 4 C s
184 2.851650 7 N s 160 2.784792 6 N px
Vector 100 Occ=0.000000D+00 E= 1.076197D+00
MO Center= -2.2D-02, 6.3D-01, 4.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.536272 3 N px 130 -5.352635 5 O s
99 4.809309 4 C py 68 4.768535 3 N s
43 -3.656883 2 O s 39 3.468422 2 O s
215 2.890077 9 H s 188 2.589799 7 N s
128 2.365271 5 O py 12 -2.280555 1 C py
Vector 101 Occ=0.000000D+00 E= 1.096267D+00
MO Center= 1.7D-01, -3.0D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.210782 6 N s 184 -4.641127 7 N s
156 -4.355444 6 N px 10 3.583929 1 C s
43 -2.727686 2 O s 225 2.703500 10 H s
97 -2.203309 4 C s 185 2.197748 7 N px
68 2.184804 3 N s 188 -2.162344 7 N s
Vector 102 Occ=0.000000D+00 E= 1.108269D+00
MO Center= -7.2D-04, -2.4D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.263969 7 N s 97 8.059342 4 C s
155 -7.163435 6 N s 68 -6.768006 3 N s
99 -5.541030 4 C py 11 -4.945336 1 C px
156 4.583912 6 N px 159 -4.016021 6 N s
188 3.872542 7 N s 72 -3.746243 3 N s
Vector 103 Occ=0.000000D+00 E= 1.117697D+00
MO Center= -4.0D-01, -1.1D+00, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.413845 7 N s 101 7.251684 4 C s
14 -7.131973 1 C s 43 -6.274730 2 O s
16 -6.064625 1 C py 159 -5.559790 6 N s
97 -5.272718 4 C s 68 4.901949 3 N s
10 -3.588553 1 C s 39 3.356682 2 O s
Vector 104 Occ=0.000000D+00 E= 1.140756D+00
MO Center= -3.2D-01, -8.5D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.165311 7 N s 155 -4.189589 6 N s
14 3.910743 1 C s 101 -3.907873 4 C s
11 -3.593114 1 C px 159 3.569683 6 N s
188 -2.955555 7 N s 16 2.879827 1 C py
39 -2.761022 2 O s 72 -1.846975 3 N s
Vector 105 Occ=0.000000D+00 E= 1.169053D+00
MO Center= -3.0D-01, -8.0D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.356574 1 C s 68 -6.141075 3 N s
101 4.701244 4 C s 97 4.245663 4 C s
126 -3.841997 5 O s 159 -3.300802 6 N s
14 -3.180166 1 C s 39 -2.978424 2 O s
156 2.660237 6 N px 11 -2.639267 1 C px
Vector 106 Occ=0.000000D+00 E= 1.179846D+00
MO Center= -3.1D-01, 8.5D-01, -5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.465171 4 C s 12 6.611222 1 C py
68 -6.619615 3 N s 39 6.208111 2 O s
184 -5.314395 7 N s 10 4.302340 1 C s
69 -3.780486 3 N px 156 3.196280 6 N px
130 -2.885119 5 O s 11 2.626371 1 C px
Vector 107 Occ=0.000000D+00 E= 1.221233D+00
MO Center= -3.9D-01, 1.8D+00, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.982845 4 C s 129 1.836352 5 O pz
68 -1.783479 3 N s 12 1.486951 1 C py
126 -1.342050 5 O s 72 -1.322917 3 N s
133 -1.309838 5 O pz 104 1.302818 4 C pz
184 -1.290464 7 N s 10 1.116989 1 C s
Vector 108 Occ=0.000000D+00 E= 1.222709D+00
MO Center= -7.4D-02, 8.9D-01, 1.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.946933 7 N s 10 -6.142780 1 C s
11 -4.929017 1 C px 68 -4.350863 3 N s
97 3.997901 4 C s 99 -3.345542 4 C py
126 2.960213 5 O s 159 -2.745302 6 N s
12 -2.500483 1 C py 72 2.298312 3 N s
Vector 109 Occ=0.000000D+00 E= 1.245093D+00
MO Center= -7.4D-02, 5.2D-01, 9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.943067 1 C s 188 -6.602488 7 N s
97 -5.284854 4 C s 159 4.540012 6 N s
184 -3.832900 7 N s 14 3.365359 1 C s
70 2.532726 3 N py 126 2.298621 5 O s
161 -1.995553 6 N py 39 -1.960422 2 O s
Vector 110 Occ=0.000000D+00 E= 1.274943D+00
MO Center= -2.0D-01, 3.6D-01, -2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.768499 7 N s 11 -6.865475 1 C px
155 -4.379773 6 N s 39 -3.799008 2 O s
97 3.217190 4 C s 70 3.152747 3 N py
10 -2.847094 1 C s 98 2.670335 4 C px
68 -2.374038 3 N s 188 2.304647 7 N s
Vector 111 Occ=0.000000D+00 E= 1.298308D+00
MO Center= -3.4D-01, -1.7D-03, -1.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.769267 4 C s 10 -6.943462 1 C s
126 -6.532122 5 O s 159 -6.420891 6 N s
39 5.381143 2 O s 70 -5.373180 3 N py
188 5.367222 7 N s 184 -5.145585 7 N s
11 4.897784 1 C px 155 4.750258 6 N s
Vector 112 Occ=0.000000D+00 E= 1.312792D+00
MO Center= -1.2D-02, -3.8D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.234262 4 C s 12 8.761048 1 C py
39 7.640577 2 O s 10 4.180057 1 C s
157 3.727697 6 N py 68 -3.533854 3 N s
70 3.488413 3 N py 126 -3.032838 5 O s
99 2.917879 4 C py 41 2.655111 2 O py
Vector 113 Occ=0.000000D+00 E= 1.348034D+00
MO Center= 4.8D-01, -1.3D-01, 1.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.106207 6 N s 184 9.676029 7 N s
10 7.808293 1 C s 157 7.306771 6 N py
188 -6.851275 7 N s 97 -6.194673 4 C s
126 5.535537 5 O s 12 -5.078511 1 C py
99 -3.932023 4 C py 186 3.793145 7 N py
Vector 114 Occ=0.000000D+00 E= 1.360927D+00
MO Center= -6.4D-02, -3.5D-01, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.838069 7 N s 99 -3.838476 4 C py
126 3.619667 5 O s 157 3.360940 6 N py
68 -3.123419 3 N s 155 -3.127666 6 N s
39 -3.031786 2 O s 10 1.815331 1 C s
159 1.796514 6 N s 216 -1.801434 9 H s
Vector 115 Occ=0.000000D+00 E= 1.394049D+00
MO Center= -4.5D-01, -7.3D-01, 2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.076543 1 C s 39 5.614794 2 O s
12 5.569286 1 C py 68 -4.826129 3 N s
126 -3.584159 5 O s 159 3.454709 6 N s
72 -3.258465 3 N s 188 -3.241358 7 N s
70 3.075877 3 N py 97 -3.001377 4 C s
Vector 116 Occ=0.000000D+00 E= 1.411278D+00
MO Center= -2.3D-01, 1.6D-01, 2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.064004 4 C s 99 8.300378 4 C py
126 -7.320895 5 O s 68 6.775817 3 N s
10 6.731040 1 C s 155 4.483575 6 N s
159 -4.467371 6 N s 184 -4.319021 7 N s
130 -4.260889 5 O s 101 3.761576 4 C s
Vector 117 Occ=0.000000D+00 E= 1.438387D+00
MO Center= -1.7D-01, 3.2D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.929045 4 C s 10 6.408532 1 C s
99 5.756150 4 C py 126 -5.678948 5 O s
155 4.476962 6 N s 226 -4.259677 10 H s
216 4.018982 9 H s 130 -3.627761 5 O s
69 3.513889 3 N px 184 -3.444575 7 N s
Vector 118 Occ=0.000000D+00 E= 1.474620D+00
MO Center= -2.3D-01, -1.3D-01, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.957606 5 O s 99 8.405752 4 C py
155 8.385326 6 N s 98 -6.840629 4 C px
159 6.118151 6 N s 156 -5.904555 6 N px
184 -3.713662 7 N s 130 -3.438663 5 O s
97 -3.255356 4 C s 10 -2.812086 1 C s
Vector 119 Occ=0.000000D+00 E= 1.486297D+00
MO Center= -1.6D-01, -1.0D-01, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.599997 1 C s 99 4.756988 4 C py
68 4.519529 3 N s 126 -4.075005 5 O s
188 -3.224711 7 N s 6 -2.357632 1 C s
24 -2.227288 1 C dxx 161 -2.217397 6 N py
72 2.090330 3 N s 130 -2.076427 5 O s
Vector 120 Occ=0.000000D+00 E= 1.518686D+00
MO Center= 2.4D-01, 5.7D-01, -5.2D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.573730 4 C s 184 6.648233 7 N s
126 6.127030 5 O s 72 -4.784305 3 N s
99 -4.562635 4 C py 93 -4.260144 4 C s
157 4.139301 6 N py 114 -3.780162 4 C dyy
12 -3.292891 1 C py 101 3.129452 4 C s
Vector 121 Occ=0.000000D+00 E= 1.540575D+00
MO Center= -1.3D-01, -4.9D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.984348 1 C s 97 7.385553 4 C s
68 -6.858266 3 N s 14 5.984737 1 C s
72 -5.833237 3 N s 6 -5.250860 1 C s
24 -5.232553 1 C dxx 70 -4.747141 3 N py
69 -4.459473 3 N px 39 3.973944 2 O s
Vector 122 Occ=0.000000D+00 E= 1.553916D+00
MO Center= -4.2D-02, 9.3D-01, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.788641 4 C s 10 7.143133 1 C s
72 -6.913651 3 N s 101 5.404838 4 C s
126 5.296536 5 O s 159 -5.227042 6 N s
93 -5.025277 4 C s 68 -4.971350 3 N s
111 -4.623292 4 C dxx 70 4.586529 3 N py
Vector 123 Occ=0.000000D+00 E= 1.579602D+00
MO Center= -1.3D-01, 2.1D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.788144 4 C s 68 -7.281999 3 N s
99 -6.655649 4 C py 126 6.019088 5 O s
69 -5.755725 3 N px 188 5.477340 7 N s
159 -5.308448 6 N s 101 4.272679 4 C s
93 -4.106582 4 C s 155 -3.398575 6 N s
Vector 124 Occ=0.000000D+00 E= 1.606909D+00
MO Center= 2.5D-01, 3.1D-01, 3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.127841 4 C s 155 -9.688110 6 N s
99 -8.600220 4 C py 156 8.483679 6 N px
159 -6.913387 6 N s 188 6.651217 7 N s
126 6.318600 5 O s 225 -5.339568 10 H s
68 -5.194424 3 N s 98 5.157915 4 C px
Vector 125 Occ=0.000000D+00 E= 1.653027D+00
MO Center= 7.1D-02, 1.2D-01, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.387745 3 N s 155 -5.965708 6 N s
184 -4.634010 7 N s 69 4.415978 3 N px
156 3.476162 6 N px 215 2.929752 9 H s
11 2.907558 1 C px 64 -2.455594 3 N s
98 2.223059 4 C px 126 -1.862731 5 O s
Vector 126 Occ=0.000000D+00 E= 1.661351D+00
MO Center= 2.2D-01, 2.4D-02, 3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.076318 7 N s 39 2.635280 2 O s
26 -2.121195 1 C dxz 200 -1.792668 7 N dxz
68 1.504766 3 N s 157 1.147854 6 N py
206 -1.066155 8 H s 11 -1.004595 1 C px
187 0.932480 7 N pz 205 -0.839237 8 H s
Vector 127 Occ=0.000000D+00 E= 1.728019D+00
MO Center= 4.3D-01, 3.9D-01, 1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.941051 7 N s 39 -2.420346 2 O s
155 2.079046 6 N s 11 -1.863834 1 C px
12 -1.780892 1 C py 156 -1.624286 6 N px
202 1.464364 7 N dyz 70 1.428293 3 N py
93 -1.390948 4 C s 173 1.327601 6 N dyz
Vector 128 Occ=0.000000D+00 E= 1.735698D+00
MO Center= -1.1D-01, 8.6D-01, 2.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.286701 3 N s 12 -5.909162 1 C py
69 5.803840 3 N px 10 -4.459331 1 C s
97 -4.066858 4 C s 72 3.778478 3 N s
184 3.705553 7 N s 156 -3.322908 6 N px
155 3.215596 6 N s 39 -3.043503 2 O s
Vector 129 Occ=0.000000D+00 E= 1.812704D+00
MO Center= 1.9D-01, -2.7D-02, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.957723 3 N s 97 -7.987624 4 C s
184 4.375660 7 N s 10 -3.160813 1 C s
155 3.160982 6 N s 157 2.564874 6 N py
69 2.472400 3 N px 99 2.330984 4 C py
159 2.324561 6 N s 98 -1.940116 4 C px
Vector 130 Occ=0.000000D+00 E= 1.852239D+00
MO Center= 2.8D-02, -8.1D-01, 1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.797378 1 C s 155 -2.695654 6 N s
12 2.657442 1 C py 97 2.570794 4 C s
70 2.217172 3 N py 185 2.080946 7 N px
188 -1.844812 7 N s 68 -1.760679 3 N s
184 -1.763498 7 N s 98 1.636289 4 C px
Vector 131 Occ=0.000000D+00 E= 1.871159D+00
MO Center= -4.8D-02, -5.6D-02, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.621283 7 N s 10 -7.931708 1 C s
159 -5.128084 6 N s 14 -4.946775 1 C s
11 -4.652884 1 C px 101 4.647217 4 C s
185 -4.115406 7 N px 188 3.984341 7 N s
68 3.829687 3 N s 70 3.818539 3 N py
Vector 132 Occ=0.000000D+00 E= 1.932141D+00
MO Center= 2.7D-01, -3.0D-01, 1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.595948 7 N s 155 -9.076778 6 N s
68 -7.366061 3 N s 157 5.270476 6 N py
186 5.106344 7 N py 159 4.575701 6 N s
97 4.263192 4 C s 188 -4.085299 7 N s
99 -3.693376 4 C py 10 -3.292539 1 C s
Vector 133 Occ=0.000000D+00 E= 1.965628D+00
MO Center= 2.5D-01, 2.8D-01, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.271052 7 N s 68 8.336397 3 N s
12 -3.577895 1 C py 186 2.828566 7 N py
188 -2.420348 7 N s 157 2.260210 6 N py
180 -1.956009 7 N s 27 -1.926954 1 C dyy
10 -1.892898 1 C s 126 1.855086 5 O s
Vector 134 Occ=0.000000D+00 E= 1.981126D+00
MO Center= -6.8D-03, 2.4D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.147635 3 N s 155 7.140409 6 N s
184 2.937088 7 N s 27 -2.532085 1 C dyy
12 -2.368187 1 C py 159 -2.363970 6 N s
87 -2.068132 3 N dzz 215 -1.803187 9 H s
114 -1.766172 4 C dyy 39 1.712642 2 O s
Vector 135 Occ=0.000000D+00 E= 2.007090D+00
MO Center= 2.0D-01, -2.9D-01, 3.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.695425 7 N s 68 -4.959813 3 N s
11 -4.114116 1 C px 185 -3.890423 7 N px
159 -3.858294 6 N s 155 -3.801167 6 N s
156 3.413011 6 N px 98 2.720787 4 C px
188 2.707595 7 N s 97 2.448750 4 C s
Vector 136 Occ=0.000000D+00 E= 2.027894D+00
MO Center= 4.1D-01, 2.7D-01, 9.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.214889 6 N s 68 -11.393917 3 N s
159 -11.443310 6 N s 184 -6.579575 7 N s
188 6.476321 7 N s 101 4.334298 4 C s
72 4.152975 3 N s 225 -4.161350 10 H s
14 -3.883844 1 C s 160 3.861057 6 N px
Vector 137 Occ=0.000000D+00 E= 2.054947D+00
MO Center= -6.6D-02, -9.2D-01, -3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.010463 7 N s 155 -7.238104 6 N s
11 -4.520584 1 C px 185 -3.651001 7 N px
97 2.714717 4 C s 68 -2.420776 3 N s
98 1.978187 4 C px 156 1.921099 6 N px
28 1.878355 1 C dyz 24 -1.756534 1 C dxx
Vector 138 Occ=0.000000D+00 E= 2.144113D+00
MO Center= 1.6D-01, -6.5D-02, -2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.019816 9 H s 184 4.502148 7 N s
225 4.076271 10 H s 99 3.599663 4 C py
82 -3.545939 3 N dxx 10 -3.187545 1 C s
126 -3.118830 5 O s 114 2.938073 4 C dyy
39 -2.893649 2 O s 27 2.518960 1 C dyy
Vector 139 Occ=0.000000D+00 E= 2.151661D+00
MO Center= 3.8D-01, 2.8D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.082914 6 N s 188 -5.542927 7 N s
114 4.866812 4 C dyy 225 3.732595 10 H s
215 3.647276 9 H s 126 -3.210220 5 O s
186 3.067029 7 N py 12 -2.893051 1 C py
172 -2.477345 6 N dyy 72 2.435150 3 N s
Vector 140 Occ=0.000000D+00 E= 2.190046D+00
MO Center= -2.1D-01, -1.1D+00, -8.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.554594 2 O s 205 -5.892720 8 H s
68 5.514935 3 N s 188 3.756269 7 N s
25 -3.503227 1 C dxy 40 -3.463974 2 O px
184 -3.397616 7 N s 43 -2.389176 2 O s
64 -2.313098 3 N s 114 2.144772 4 C dyy
Vector 141 Occ=0.000000D+00 E= 2.227301D+00
MO Center= 2.0D-01, -1.5D-01, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.475828 7 N s 188 -8.771020 7 N s
155 -6.819988 6 N s 159 5.880397 6 N s
68 -5.349623 3 N s 101 -3.529964 4 C s
25 3.030755 1 C dxy 72 2.904189 3 N s
14 2.876456 1 C s 180 -2.626121 7 N s
Vector 142 Occ=0.000000D+00 E= 2.240551D+00
MO Center= -1.9D-01, 3.7D-01, 8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 3.709451 8 H s 188 3.637699 7 N s
159 -3.230897 6 N s 39 -2.828872 2 O s
184 -2.619050 7 N s 155 2.560661 6 N s
115 2.204393 4 C dyz 40 1.742323 2 O px
101 1.677466 4 C s 144 1.589026 5 O dyz
Vector 143 Occ=0.000000D+00 E= 2.257737D+00
MO Center= 3.3D-01, -3.9D-01, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.171070 7 N s 184 -5.832332 7 N s
39 -3.906022 2 O s 215 3.757156 9 H s
14 -3.671150 1 C s 12 -3.560050 1 C py
43 -2.667502 2 O s 201 2.542924 7 N dyy
16 -2.344479 1 C py 203 2.219231 7 N dzz
Vector 144 Occ=0.000000D+00 E= 2.286923D+00
MO Center= 4.5D-03, -6.4D-01, -3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.964823 6 N s 27 2.808242 1 C dyy
114 -2.753817 4 C dyy 184 2.751610 7 N s
225 -2.700378 10 H s 215 2.599971 9 H s
24 -2.394918 1 C dxx 70 -2.267564 3 N py
205 -2.104958 8 H s 159 -2.058149 6 N s
Vector 145 Occ=0.000000D+00 E= 2.382939D+00
MO Center= 3.1D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.014346 6 N s 225 -5.270971 10 H s
188 -5.171369 7 N s 155 -4.824107 6 N s
72 -4.063060 3 N s 169 3.954532 6 N dxx
112 3.837398 4 C dxy 215 3.729215 9 H s
39 -3.667069 2 O s 151 3.585158 6 N s
Vector 146 Occ=0.000000D+00 E= 2.532765D+00
MO Center= -1.6D-01, -1.1D+00, 2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.026807 2 O s 12 4.970825 1 C py
41 4.262298 2 O py 225 -3.969261 10 H s
27 -2.939458 1 C dyy 6 -2.801756 1 C s
11 2.621939 1 C px 157 2.604345 6 N py
24 -2.390123 1 C dxx 156 2.329669 6 N px
Vector 147 Occ=0.000000D+00 E= 2.595823D+00
MO Center= -3.3D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.473779 1 C dxy 205 -3.037240 8 H s
159 -2.159330 6 N s 99 -1.839865 4 C py
68 1.783767 3 N s 188 1.650823 7 N s
215 1.645009 9 H s 69 1.631707 3 N px
126 1.532004 5 O s 10 -1.466667 1 C s
Vector 148 Occ=0.000000D+00 E= 2.669769D+00
MO Center= -1.3D-01, 1.4D+00, 4.0D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.773388 4 C dxy 159 -2.656433 6 N s
155 2.309859 6 N s 188 2.185608 7 N s
14 -1.910839 1 C s 25 1.621849 1 C dxy
141 1.628416 5 O dxy 101 1.586327 4 C s
172 -1.589347 6 N dyy 127 -1.469929 5 O px
Vector 149 Occ=0.000000D+00 E= 2.704649D+00
MO Center= -4.9D-01, 9.6D-01, 3.0D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.402787 5 O s 99 -6.246271 4 C py
128 -5.485863 5 O py 39 -4.954502 2 O s
12 -4.816352 1 C py 93 -3.934560 4 C s
114 -3.595856 4 C dyy 97 -3.308296 4 C s
155 -3.215987 6 N s 14 -3.070295 1 C s
Vector 150 Occ=0.000000D+00 E= 2.756769D+00
MO Center= -4.9D-01, -1.1D+00, 8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.523041 5 O s 184 6.572285 7 N s
39 -4.270348 2 O s 99 -4.035117 4 C py
155 -3.469171 6 N s 10 -3.399126 1 C s
128 -3.098251 5 O py 93 -2.899029 4 C s
25 -2.650568 1 C dxy 11 -2.577960 1 C px
Vector 151 Occ=0.000000D+00 E= 2.898918D+00
MO Center= -6.7D-02, 2.7D-01, 6.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.446947 4 C pz 69 1.271871 3 N px
9 1.171555 1 C pz 92 -1.014721 4 C pz
73 0.990135 3 N px 215 0.973334 9 H s
216 0.874520 9 H s 5 -0.824117 1 C pz
10 -0.795893 1 C s 100 -0.761660 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.931069D+00
MO Center= -1.0D-01, -2.2D-01, -5.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.080522 7 N s 9 -1.463792 1 C pz
11 -1.314018 1 C px 96 1.235638 4 C pz
39 -1.192519 2 O s 5 0.984538 1 C pz
10 -0.938180 1 C s 126 0.847694 5 O s
92 -0.820455 4 C pz 43 0.751999 2 O s
Vector 153 Occ=0.000000D+00 E= 3.063619D+00
MO Center= -3.6D-01, 2.7D-01, -9.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.378316 9 H s 225 -4.135526 10 H s
69 4.038962 3 N px 156 3.592344 6 N px
159 -3.528789 6 N s 188 2.788471 7 N s
184 2.589831 7 N s 39 2.178546 2 O s
72 1.857784 3 N s 27 -1.842319 1 C dyy
Vector 154 Occ=0.000000D+00 E= 3.175866D+00
MO Center= -1.4D-01, 3.4D-02, -4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.881685 2 O s 126 5.873297 5 O s
184 -3.197363 7 N s 43 -3.043445 2 O s
130 -2.065306 5 O s 159 1.873414 6 N s
225 1.725658 10 H s 53 -1.680231 2 O dxx
58 -1.624233 2 O dzz 10 1.549456 1 C s
Vector 155 Occ=0.000000D+00 E= 3.234186D+00
MO Center= -2.7D-01, 1.5D+00, -2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.540850 5 O s 184 6.099930 7 N s
99 -5.602132 4 C py 39 -5.523042 2 O s
155 -5.015914 6 N s 157 2.940231 6 N py
145 -2.741537 5 O dzz 143 -2.727097 5 O dyy
140 -2.595318 5 O dxx 122 -2.491270 5 O s
Vector 156 Occ=0.000000D+00 E= 3.259176D+00
MO Center= -1.7D-01, -5.4D-01, -3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.924018 2 O s 159 -2.973156 6 N s
69 -2.848697 3 N px 114 2.650768 4 C dyy
12 2.560287 1 C py 156 2.535148 6 N px
112 -2.455725 4 C dxy 225 -2.319704 10 H s
72 -2.256264 3 N s 188 2.226935 7 N s
Vector 157 Occ=0.000000D+00 E= 3.279655D+00
MO Center= -4.4D-02, 2.6D-01, -1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.086162 1 C s 184 -2.093431 7 N s
107 1.302006 4 C dxz 39 -1.100231 2 O s
11 1.088997 1 C px 20 -1.065766 1 C dxz
159 1.065537 6 N s 188 -1.003697 7 N s
113 -0.862352 4 C dxz 156 -0.802533 6 N px
Vector 158 Occ=0.000000D+00 E= 3.307952D+00
MO Center= -1.4D-01, 1.6D-02, 6.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.661147 2 O s 184 1.507507 7 N s
188 1.346027 7 N s 68 -1.233050 3 N s
97 1.190080 4 C s 22 1.112270 1 C dyz
11 -1.073253 1 C px 43 -1.078094 2 O s
107 0.975050 4 C dxz 155 -0.907480 6 N s
Vector 159 Occ=0.000000D+00 E= 3.365700D+00
MO Center= -1.3D-01, -2.1D-01, 9.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.842900 2 O s 10 -1.560304 1 C s
97 1.160045 4 C s 20 1.133758 1 C dxz
26 -1.106080 1 C dxz 205 -1.107073 8 H s
215 -1.013060 9 H s 126 0.928153 5 O s
216 -0.898414 9 H s 22 -0.852144 1 C dyz
Vector 160 Occ=0.000000D+00 E= 3.384701D+00
MO Center= -3.2D-01, 1.6D-01, 1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.848842 4 C s 10 -3.363833 1 C s
68 -2.349975 3 N s 155 -2.302561 6 N s
99 -2.239571 4 C py 184 2.015488 7 N s
95 1.497631 4 C py 11 -1.363178 1 C px
130 1.361301 5 O s 74 -1.336107 3 N py
Vector 161 Occ=0.000000D+00 E= 3.408022D+00
MO Center= -8.1D-02, -5.4D-02, -7.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.704500 3 N s 97 -4.171601 4 C s
10 -3.980124 1 C s 39 -2.323957 2 O s
12 -2.274285 1 C py 69 2.132856 3 N px
155 1.808058 6 N s 156 -1.785669 6 N px
159 1.774308 6 N s 225 1.734177 10 H s
Vector 162 Occ=0.000000D+00 E= 3.441221D+00
MO Center= -6.3D-02, 1.7D-01, -1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.474397 6 N s 184 -3.637353 7 N s
68 2.703049 3 N s 126 -2.382968 5 O s
25 2.320665 1 C dxy 98 -2.271464 4 C px
99 2.252818 4 C py 156 -2.202347 6 N px
97 -2.015460 4 C s 11 1.954244 1 C px
Vector 163 Occ=0.000000D+00 E= 3.471997D+00
MO Center= -8.3D-02, 2.1D-01, 2.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.777991 7 N s 155 -2.395998 6 N s
126 2.348137 5 O s 10 -2.036617 1 C s
68 1.892533 3 N s 12 -1.839933 1 C py
98 1.770836 4 C px 112 -1.481336 4 C dxy
39 -1.468282 2 O s 69 1.260048 3 N px
Vector 164 Occ=0.000000D+00 E= 3.540790D+00
MO Center= -1.6D-01, 2.6D-01, -5.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.527187 3 N s 69 2.210103 3 N px
99 2.145197 4 C py 94 2.087376 4 C px
112 -2.000958 4 C dxy 25 1.896345 1 C dxy
98 1.754603 4 C px 27 -1.613143 1 C dyy
39 1.573022 2 O s 97 -1.495269 4 C s
Vector 165 Occ=0.000000D+00 E= 3.558428D+00
MO Center= 1.4D-01, -8.1D-02, 3.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.451478 1 C s 69 -2.921387 3 N px
72 -2.818916 3 N s 68 -2.752353 3 N s
159 2.634210 6 N s 70 2.263622 3 N py
155 -2.247397 6 N s 215 -2.100066 9 H s
126 1.912497 5 O s 25 -1.866548 1 C dxy
Vector 166 Occ=0.000000D+00 E= 3.583506D+00
MO Center= -1.5D-01, 1.6D-01, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.354951 4 C s 155 -2.861102 6 N s
10 -2.791832 1 C s 70 -2.706034 3 N py
99 -2.455688 4 C py 39 -2.149482 2 O s
215 -2.144046 9 H s 126 2.068161 5 O s
188 1.929551 7 N s 112 1.905467 4 C dxy
Vector 167 Occ=0.000000D+00 E= 3.655649D+00
MO Center= 8.3D-02, -8.0D-01, 1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.881103 7 N s 39 -5.230302 2 O s
155 -3.834139 6 N s 159 -3.752252 6 N s
126 3.433784 5 O s 188 3.424118 7 N s
185 -2.862225 7 N px 7 -2.543862 1 C px
41 -2.519264 2 O py 101 2.487240 4 C s
Vector 168 Occ=0.000000D+00 E= 3.674613D+00
MO Center= 1.1D-01, 3.8D-01, -9.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.771741 5 O s 10 2.634462 1 C s
215 -1.711043 9 H s 95 1.533358 4 C py
188 -1.447361 7 N s 184 -1.409142 7 N s
72 -1.328237 3 N s 159 1.300824 6 N s
114 1.288210 4 C dyy 69 -1.216664 3 N px
Vector 169 Occ=0.000000D+00 E= 3.691742D+00
MO Center= 3.0D-01, 8.9D-02, -9.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.748628 1 C s 39 -2.587645 2 O s
97 1.722591 4 C s 68 1.682979 3 N s
126 -1.656186 5 O s 8 -1.586436 1 C py
112 -1.531679 4 C dxy 95 1.126427 4 C py
24 -1.105411 1 C dxx 6 -1.048748 1 C s
Vector 170 Occ=0.000000D+00 E= 3.768544D+00
MO Center= -1.5D-01, -2.9D-02, 9.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.653884 4 C s 10 2.430911 1 C s
68 -2.085256 3 N s 155 -1.867997 6 N s
99 -1.827162 4 C py 126 1.809922 5 O s
156 1.818702 6 N px 225 -1.366786 10 H s
159 -1.309595 6 N s 69 -1.110903 3 N px
Vector 171 Occ=0.000000D+00 E= 3.796017D+00
MO Center= -9.9D-01, -1.9D+00, 3.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.175104 5 O s 159 -2.005355 6 N s
12 -1.785449 1 C py 155 -1.763740 6 N s
184 1.720405 7 N s 188 1.671691 7 N s
10 -1.543560 1 C s 39 -1.348082 2 O s
99 -1.295113 4 C py 25 1.285581 1 C dxy
Vector 172 Occ=0.000000D+00 E= 3.851031D+00
MO Center= -4.4D-01, -1.4D-01, 2.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.450042 3 N s 99 3.554645 4 C py
69 3.199014 3 N px 10 -3.017055 1 C s
97 -3.023744 4 C s 126 -3.023351 5 O s
155 2.931379 6 N s 72 2.753023 3 N s
12 -2.584737 1 C py 156 -2.006183 6 N px
Vector 173 Occ=0.000000D+00 E= 3.910242D+00
MO Center= 2.9D-01, 6.9D-01, -5.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.494977 4 C s 184 2.930447 7 N s
112 -2.289263 4 C dxy 226 -2.014642 10 H s
188 1.891227 7 N s 157 1.880724 6 N py
93 -1.801354 4 C s 111 -1.636499 4 C dxx
160 1.641984 6 N px 70 1.447968 3 N py
Vector 174 Occ=0.000000D+00 E= 3.950073D+00
MO Center= 9.9D-01, -1.9D-01, 4.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.991516 7 N s 183 -1.102057 7 N pz
155 -1.080717 6 N s 39 -1.061665 2 O s
188 1.056667 7 N s 11 -0.978703 1 C px
179 0.881550 7 N pz 97 0.840088 4 C s
68 -0.780557 3 N s 101 0.776513 4 C s
Vector 175 Occ=0.000000D+00 E= 3.996051D+00
MO Center= -5.5D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.179703 3 N s 155 3.663327 6 N s
99 3.382752 4 C py 184 -3.367465 7 N s
126 -2.756193 5 O s 97 -2.611895 4 C s
69 2.465479 3 N px 11 2.024121 1 C px
188 -1.723408 7 N s 72 1.623141 3 N s
Vector 176 Occ=0.000000D+00 E= 4.057924D+00
MO Center= -2.7D-01, -3.1D-02, -6.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.031867 3 N s 25 1.688307 1 C dxy
39 -1.626779 2 O s 69 1.477062 3 N px
216 1.307258 9 H s 12 -1.256936 1 C py
73 1.156594 3 N px 226 -1.146263 10 H s
72 1.034796 3 N s 160 0.767267 6 N px
Vector 177 Occ=0.000000D+00 E= 4.078287D+00
MO Center= -3.0D-01, -5.3D-02, -8.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.210069 1 C s 25 1.512265 1 C dxy
97 1.461854 4 C s 215 -1.306049 9 H s
72 -1.261345 3 N s 70 -1.243520 3 N py
39 -1.095021 2 O s 69 -1.047573 3 N px
67 -0.987027 3 N pz 99 -0.968109 4 C py
Vector 178 Occ=0.000000D+00 E= 4.101076D+00
MO Center= 8.2D-01, 4.7D-02, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.380381 1 C dxy 39 -1.284740 2 O s
157 1.072947 6 N py 184 1.017309 7 N s
154 -0.988611 6 N pz 158 0.884450 6 N pz
27 0.787544 1 C dyy 159 0.786427 6 N s
183 0.785288 7 N pz 150 0.756134 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.142515D+00
MO Center= 1.5D-01, 3.0D-01, -2.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.412776 3 N s 98 -2.655915 4 C px
155 2.500628 6 N s 12 -2.322780 1 C py
157 2.086625 6 N py 159 2.074694 6 N s
126 -2.049613 5 O s 156 -2.025387 6 N px
99 1.890458 4 C py 69 1.859848 3 N px
Vector 180 Occ=0.000000D+00 E= 4.181549D+00
MO Center= -7.1D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.839814 4 C s 72 2.619923 3 N s
184 -1.787999 7 N s 101 -1.557879 4 C s
206 1.458752 8 H s 225 1.331639 10 H s
99 1.301846 4 C py 39 -1.260238 2 O s
68 1.263996 3 N s 111 1.202541 4 C dxx
Vector 181 Occ=0.000000D+00 E= 4.233539D+00
MO Center= -1.1D+00, -4.6D-01, 8.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.668509 1 C s 27 1.956110 1 C dyy
70 1.858761 3 N py 184 -1.771359 7 N s
99 1.630528 4 C py 126 -1.593494 5 O s
12 1.582847 1 C py 159 1.507513 6 N s
83 1.458321 3 N dxy 157 -1.443424 6 N py
Vector 182 Occ=0.000000D+00 E= 4.242421D+00
MO Center= 5.1D-01, -3.3D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.369949 6 N s 68 4.302421 3 N s
99 2.691796 4 C py 156 -2.631563 6 N px
114 -2.530890 4 C dyy 69 2.058595 3 N px
226 1.969938 10 H s 93 -1.876986 4 C s
95 1.803413 4 C py 12 -1.627421 1 C py
Vector 183 Occ=0.000000D+00 E= 4.311142D+00
MO Center= 5.5D-01, 6.3D-01, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.439440 4 C s 68 -4.843651 3 N s
156 3.439413 6 N px 69 -3.358601 3 N px
155 -2.839421 6 N s 99 -2.530609 4 C py
114 2.492471 4 C dyy 112 -2.194198 4 C dxy
10 2.051921 1 C s 184 -1.610132 7 N s
Vector 184 Occ=0.000000D+00 E= 4.870578D+00
MO Center= 2.3D-01, 5.3D-02, 1.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.481523 7 N s 80 1.300698 3 N dyz
167 1.036986 6 N dyz 86 -0.886963 3 N dyz
11 -0.850379 1 C px 173 -0.847893 6 N dyz
196 0.789490 7 N dyz 202 -0.713256 7 N dyz
70 0.671370 3 N py 97 0.573285 4 C s
Vector 185 Occ=0.000000D+00 E= 4.906163D+00
MO Center= 1.1D+00, -4.5D-02, 2.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.213240 6 N dxz 6 1.199043 1 C s
184 -1.146884 7 N s 10 -1.124015 1 C s
24 0.961315 1 C dxx 97 -0.950378 4 C s
194 0.955090 7 N dxz 171 -0.872803 6 N dxz
68 0.851577 3 N s 196 0.838490 7 N dyz
Vector 186 Occ=0.000000D+00 E= 4.914684D+00
MO Center= 8.9D-01, -3.4D-01, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.174657 1 C s 184 -3.155974 7 N s
24 2.352926 1 C dxx 27 2.187628 1 C dyy
181 1.890850 7 N px 185 1.883060 7 N px
10 -1.673064 1 C s 198 -1.572766 7 N dxx
43 1.517335 2 O s 7 1.476626 1 C px
Vector 187 Occ=0.000000D+00 E= 4.951345D+00
MO Center= 2.8D-01, -1.8D-01, 1.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.989422 1 C s 97 -2.382264 4 C s
184 -2.339601 7 N s 155 1.736155 6 N s
93 1.448875 4 C s 66 -1.292634 3 N py
83 -1.225110 3 N dxy 95 -1.169401 4 C py
6 -1.046992 1 C s 196 0.921553 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.960611D+00
MO Center= 8.5D-01, -4.5D-01, 1.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.716258 1 C s 97 -1.673058 4 C s
155 1.421847 6 N s 184 -1.344697 7 N s
196 -1.208578 7 N dyz 194 1.130783 7 N dxz
200 -0.836583 7 N dxz 202 0.823742 7 N dyz
6 -0.766842 1 C s 93 0.722405 4 C s
Vector 189 Occ=0.000000D+00 E= 5.001834D+00
MO Center= 2.5D-01, 3.4D-01, 3.3D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.517240 4 C s 167 1.225708 6 N dyz
184 1.228216 7 N s 10 -1.177361 1 C s
155 -1.174591 6 N s 80 -1.105385 3 N dyz
70 -1.021572 3 N py 86 1.006431 3 N dyz
173 -1.001025 6 N dyz 68 -0.955880 3 N s
Vector 190 Occ=0.000000D+00 E= 5.049923D+00
MO Center= -6.2D-01, -9.3D-02, 1.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.590899 7 N s 68 1.884348 3 N s
78 1.640139 3 N dxz 84 -1.526920 3 N dxz
69 1.459830 3 N px 10 -1.222709 1 C s
12 -0.825302 1 C py 157 0.822042 6 N py
27 -0.679664 1 C dyy 215 0.613984 9 H s
Vector 191 Occ=0.000000D+00 E= 5.074618D+00
MO Center= 6.7D-01, 6.0D-02, 8.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.203824 6 N dxz 171 -1.206209 6 N dxz
184 1.170265 7 N s 194 -1.096631 7 N dxz
200 1.064561 7 N dxz 97 -1.035034 4 C s
10 -0.860549 1 C s 26 0.789298 1 C dxz
80 0.717148 3 N dyz 68 0.696342 3 N s
Vector 192 Occ=0.000000D+00 E= 5.087606D+00
MO Center= 1.4D-01, 4.5D-01, 6.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.831566 3 N s 184 2.851233 7 N s
97 -2.341002 4 C s 157 2.142110 6 N py
188 -2.144305 7 N s 159 1.942108 6 N s
186 1.746536 7 N py 10 -1.587700 1 C s
126 1.542952 5 O s 155 -1.429850 6 N s
Vector 193 Occ=0.000000D+00 E= 5.111853D+00
MO Center= 1.1D-01, -5.0D-01, -1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.695845 3 N s 184 2.305381 7 N s
10 -2.228400 1 C s 155 1.876760 6 N s
188 1.637413 7 N s 97 -1.442430 4 C s
185 -1.428213 7 N px 159 -1.358837 6 N s
215 -1.248792 9 H s 25 -1.048563 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.129935D+00
MO Center= -2.8D-01, -5.4D-01, -1.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.221877 3 N s 69 1.614154 3 N px
184 -1.531800 7 N s 215 1.451445 9 H s
99 1.384290 4 C py 64 -1.230397 3 N s
82 -1.211168 3 N dxx 155 -1.085859 6 N s
6 -1.010533 1 C s 12 -0.889002 1 C py
Vector 195 Occ=0.000000D+00 E= 5.143427D+00
MO Center= 6.0D-01, -5.8D-03, 9.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.309539 6 N s 170 -2.040640 6 N dxy
157 1.609987 6 N py 156 -1.566324 6 N px
93 -1.473303 4 C s 126 1.435686 5 O s
14 -1.405470 1 C s 98 -1.390820 4 C px
101 1.299601 4 C s 68 -1.239909 3 N s
Vector 196 Occ=0.000000D+00 E= 5.206761D+00
MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.488289 5 O pz 121 -1.202829 5 O pz
129 -0.872377 5 O pz 10 0.619595 1 C s
133 0.503117 5 O pz 171 0.481905 6 N dxz
84 -0.477381 3 N dxz 104 -0.469745 4 C pz
78 0.423502 3 N dxz 165 -0.378910 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.236430D+00
MO Center= -8.6D-02, 1.6D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.572240 7 N s 83 -2.627359 3 N dxy
99 -2.064432 4 C py 126 1.917399 5 O s
170 -1.852260 6 N dxy 77 1.518937 3 N dxy
12 -1.341427 1 C py 157 1.286217 6 N py
185 -1.258443 7 N px 43 -1.168158 2 O s
Vector 198 Occ=0.000000D+00 E= 5.274449D+00
MO Center= 4.5D-01, -1.3D-01, 1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.460171 6 N s 184 -4.971153 7 N s
159 -3.575221 6 N s 188 2.716410 7 N s
186 -2.516133 7 N py 12 2.159138 1 C py
39 1.640906 2 O s 68 1.619698 3 N s
199 1.521794 7 N dxy 190 1.487519 7 N py
Vector 199 Occ=0.000000D+00 E= 5.293982D+00
MO Center= 5.5D-03, -4.1D-01, 7.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.593387 7 N s 155 -3.902947 6 N s
185 -1.670050 7 N px 11 -1.437442 1 C px
97 1.439824 4 C s 126 1.429397 5 O s
98 1.366137 4 C px 188 1.352695 7 N s
68 1.189340 3 N s 199 -1.175268 7 N dxy
Vector 200 Occ=0.000000D+00 E= 5.320444D+00
MO Center= 9.9D-01, 1.3D-01, 9.4D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.961484 6 N s 101 1.735747 4 C s
188 1.682594 7 N s 99 1.659922 4 C py
11 -1.466506 1 C px 97 1.378713 4 C s
14 -1.313214 1 C s 186 -1.295280 7 N py
93 -1.230025 4 C s 130 -1.179414 5 O s
Vector 201 Occ=0.000000D+00 E= 5.390665D+00
MO Center= -2.3D-01, 1.0D+00, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.424220 7 N s 10 2.230501 1 C s
159 1.877998 6 N s 14 1.735889 1 C s
11 1.491344 1 C px 101 -1.369814 4 C s
70 -1.357549 3 N py 98 -1.236241 4 C px
97 -1.221163 4 C s 83 -1.130270 3 N dxy
Vector 202 Occ=0.000000D+00 E= 5.594987D+00
MO Center= 9.2D-01, -4.3D-01, 1.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.282268 7 N s 155 -3.588382 6 N s
159 3.046146 6 N s 188 -2.781523 7 N s
25 2.186243 1 C dxy 101 -2.060840 4 C s
180 -2.003706 7 N s 97 -1.872631 4 C s
203 -1.564837 7 N dzz 225 1.555645 10 H s
Vector 203 Occ=0.000000D+00 E= 5.730427D+00
MO Center= 2.0D-01, 1.8D-01, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.711805 9 H s 72 2.484223 3 N s
112 -2.018719 4 C dxy 152 1.767128 6 N px
10 -1.717062 1 C s 184 1.694042 7 N s
159 -1.562948 6 N s 225 -1.538452 10 H s
69 1.518002 3 N px 65 1.414052 3 N px
Vector 204 Occ=0.000000D+00 E= 5.790795D+00
MO Center= -7.3D-02, 7.4D-02, -2.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.846529 7 N s 159 -2.450840 6 N s
98 1.810661 4 C px 114 -1.778323 4 C dyy
97 1.659073 4 C s 126 1.635016 5 O s
170 1.560167 6 N dxy 225 -1.545675 10 H s
156 1.524032 6 N px 112 -1.470383 4 C dxy
Vector 205 Occ=0.000000D+00 E= 5.822944D+00
MO Center= 6.8D-02, -1.3D+00, 3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.960411 7 N s 27 -1.420116 1 C dyy
12 -1.207878 1 C py 205 -1.185947 8 H s
11 -1.175476 1 C px 159 -1.163876 6 N s
153 1.056089 6 N py 36 -1.044264 2 O px
25 -0.997463 1 C dxy 182 0.950620 7 N py
Vector 206 Occ=0.000000D+00 E= 5.904001D+00
MO Center= -2.0D-01, -1.4D-01, -5.2D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.301291 6 N s 112 2.271814 4 C dxy
184 -2.063870 7 N s 11 1.569973 1 C px
7 1.473151 1 C px 25 1.466556 1 C dxy
188 -1.372305 7 N s 82 1.291299 3 N dxx
27 -1.273889 1 C dyy 114 -1.203891 4 C dyy
Vector 207 Occ=0.000000D+00 E= 5.984740D+00
MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.656718 3 N s 225 3.224800 10 H s
155 -2.847104 6 N s 215 -2.762439 9 H s
170 -2.382423 6 N dxy 82 1.697931 3 N dxx
159 1.559318 6 N s 156 -1.520857 6 N px
226 1.495940 10 H s 160 -1.453165 6 N px
Vector 208 Occ=0.000000D+00 E= 6.265740D+00
MO Center= -2.9D-01, -1.7D+00, -1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.282589 3 N s 155 2.033415 6 N s
27 -1.863294 1 C dyy 8 1.524794 1 C py
37 1.522232 2 O py 25 -1.300214 1 C dxy
36 1.305324 2 O px 7 1.082593 1 C px
170 1.071979 6 N dxy 114 -0.994451 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.600962D+00
MO Center= -3.7D-01, 1.7D+00, -2.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.330766 4 C dyy 95 2.825696 4 C py
124 2.353571 5 O py 112 -2.308778 4 C dxy
93 2.176811 4 C s 126 -1.725590 5 O s
143 -1.660883 5 O dyy 155 -1.541362 6 N s
128 1.467765 5 O py 159 1.286359 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843268D+00
MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.868533 5 O dxz 142 -0.977543 5 O dxz
138 0.594170 5 O dyz 113 0.500702 4 C dxz
144 -0.310946 5 O dyz 86 0.225185 3 N dyz
171 0.169961 6 N dxz 173 -0.167745 6 N dyz
158 -0.148321 6 N pz 115 0.143887 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.904379D+00
MO Center= -4.9D-01, 1.7D+00, -3.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.187002 4 C dyy 112 1.180535 4 C dxy
126 1.001607 5 O s 139 -0.850386 5 O dzz
134 0.831215 5 O dxx 95 -0.813452 4 C py
159 -0.792921 6 N s 188 0.786137 7 N s
99 -0.779748 4 C py 93 -0.651454 4 C s
Vector 212 Occ=0.000000D+00 E= 6.923133D+00
MO Center= -4.6D-01, -1.7D+00, -4.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.018912 1 C dxy 47 -0.802690 2 O dxx
52 0.801959 2 O dzz 49 -0.765022 2 O dxz
24 -0.711731 1 C dxx 27 0.606545 1 C dyy
184 -0.605319 7 N s 58 -0.578051 2 O dzz
85 0.576743 3 N dyy 70 -0.562956 3 N py
Vector 213 Occ=0.000000D+00 E= 6.967554D+00
MO Center= -4.7D-01, -2.2D+00, -5.3D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.929918 2 O dyz 184 -1.485160 7 N s
57 -1.336041 2 O dyz 68 0.821493 3 N s
11 0.708359 1 C px 28 -0.660060 1 C dyz
97 -0.521511 4 C s 42 -0.484097 2 O pz
27 0.423926 1 C dyy 39 -0.402672 2 O s
Vector 214 Occ=0.000000D+00 E= 7.086399D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.912304 5 O dyz 144 -1.424300 5 O dyz
115 -0.998262 4 C dyz 136 -0.596199 5 O dxz
129 0.540714 5 O pz 142 0.445839 5 O dxz
113 0.360921 4 C dxz 84 -0.294367 3 N dxz
171 0.260255 6 N dxz 215 0.245404 9 H s
Vector 215 Occ=0.000000D+00 E= 7.134940D+00
MO Center= -4.7D-01, -2.3D+00, -4.9D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.202288 2 O s 25 -1.667166 1 C dxy
205 -1.412530 8 H s 49 1.357155 2 O dxz
24 -1.252905 1 C dxx 40 -1.225534 2 O px
48 1.138513 2 O dxy 55 -1.008172 2 O dxz
41 0.990132 2 O py 54 -0.982619 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.277489D+00
MO Center= -4.8D-01, -3.5D-01, -3.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.465029 5 O s 39 3.418665 2 O s
114 -1.643822 4 C dyy 128 -1.621608 5 O py
27 -1.489255 1 C dyy 159 -1.371079 6 N s
41 1.232298 2 O py 111 -1.237626 4 C dxx
48 -1.221191 2 O dxy 54 1.226768 2 O dxy
Vector 217 Occ=0.000000D+00 E= 7.306805D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.353163 4 C dxy 135 -1.701165 5 O dxy
141 1.632413 5 O dxy 184 -1.105672 7 N s
127 -1.064432 5 O px 159 0.961284 6 N s
114 0.909473 4 C dyy 111 -0.688570 4 C dxx
64 -0.661169 3 N s 151 0.624883 6 N s
Vector 218 Occ=0.000000D+00 E= 7.369619D+00
MO Center= -4.9D-01, 3.8D-03, -3.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.590939 5 O s 39 -4.744827 2 O s
99 -2.753305 4 C py 128 -2.316472 5 O py
184 2.224680 7 N s 114 -2.160197 4 C dyy
12 -1.926492 1 C py 159 -1.810028 6 N s
27 1.643808 1 C dyy 111 -1.650418 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.420881D+00
MO Center= -4.7D-01, -1.9D+00, -5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.130439 5 O s 39 -2.835600 2 O s
12 -2.700177 1 C py 41 -2.238445 2 O py
27 1.499611 1 C dyy 99 -1.441343 4 C py
114 -1.434758 4 C dyy 40 -1.377942 2 O px
205 -1.327801 8 H s 128 -1.304711 5 O py
Vector 220 Occ=0.000000D+00 E= 8.782554D+00
MO Center= -5.5D-02, -8.4D-01, 5.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.031092 1 C s 6 5.511119 1 C s
97 3.454105 4 C s 18 -3.078337 1 C dxx
23 -3.081347 1 C dzz 21 -3.048500 1 C dyy
27 -3.013071 1 C dyy 24 -2.957678 1 C dxx
29 -2.899147 1 C dzz 72 -2.108388 3 N s
Vector 221 Occ=0.000000D+00 E= 8.871960D+00
MO Center= -1.3D-01, 1.0D+00, -6.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.039199 4 C s 93 5.438757 4 C s
159 -3.781726 6 N s 114 -3.194313 4 C dyy
188 3.165642 7 N s 108 -3.051741 4 C dyy
110 -3.015498 4 C dzz 105 -2.989180 4 C dxx
116 -2.841478 4 C dzz 111 -2.816941 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273175D+01
MO Center= 1.1D+00, -1.0D-01, 1.6D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.996325 7 N s 155 -6.053042 6 N s
188 -4.984919 7 N s 180 4.744884 7 N s
159 4.375132 6 N s 151 -3.952258 6 N s
14 2.772950 1 C s 101 -2.490387 4 C s
192 -2.426146 7 N dxx 197 -2.435040 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.280157D+01
MO Center= -8.7D-01, 2.3D-02, 2.4D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.753419 3 N s 64 6.444026 3 N s
81 -3.267877 3 N dzz 79 -3.226708 3 N dyy
76 -3.201891 3 N dxx 82 -2.991104 3 N dxx
85 -2.923533 3 N dyy 87 -2.810142 3 N dzz
72 -1.941210 3 N s 60 -1.882042 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287389D+01
MO Center= 1.2D+00, 7.2D-02, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.182989 6 N s 155 4.972985 6 N s
180 4.759723 7 N s 184 4.106254 7 N s
166 -2.505244 6 N dyy 168 -2.462133 6 N dzz
163 -2.423102 6 N dxx 195 -2.207466 7 N dyy
172 -2.133541 6 N dyy 197 -2.133462 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.766709D+01
MO Center= -4.7D-01, -1.9D+00, -5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.304866 2 O s 39 6.148383 2 O s
50 -3.168700 2 O dyy 47 -3.149442 2 O dxx
52 -3.162651 2 O dzz 53 -2.650468 2 O dxx
56 -2.647616 2 O dyy 58 -2.641323 2 O dzz
122 2.489702 5 O s 43 -2.343023 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777823D+01
MO Center= -5.0D-01, 1.9D+00, -3.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.959682 5 O s 122 7.068297 5 O s
137 -3.173032 5 O dyy 134 -3.154840 5 O dxx
139 -3.160383 5 O dzz 39 -2.810695 2 O s
99 -2.793590 4 C py 140 -2.794095 5 O dxx
145 -2.791636 5 O dzz 143 -2.657606 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.577156D+01
MO Center= -1.1D-01, 9.1D-01, -3.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.791165 4 C s 93 4.855465 4 C s
159 -4.444391 6 N s 89 -4.310703 4 C s
188 3.769168 7 N s 111 -3.213544 4 C dxx
114 -3.191924 4 C dyy 116 -3.194862 4 C dzz
10 -3.154962 1 C s 110 -2.719909 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.582816D+01
MO Center= -5.8D-02, -7.6D-01, 6.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.140756 1 C s 97 5.107661 4 C s
6 4.986012 1 C s 2 -4.319520 1 C s
29 -3.198434 1 C dzz 27 -3.059700 1 C dyy
24 -3.009424 1 C dxx 23 -2.725424 1 C dzz
18 -2.619031 1 C dxx 21 -2.597339 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.022718D+01
MO Center= 8.2D-01, -2.7D-01, 1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.626951 7 N s 180 4.133244 7 N s
188 -3.616155 7 N s 176 -3.421605 7 N s
68 3.209425 3 N s 155 3.082403 6 N s
151 2.680601 6 N s 147 -2.138461 6 N s
201 -2.110736 7 N dyy 203 -2.053211 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.120608D+01
MO Center= 9.3D-01, 6.5D-02, 1.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.218853 6 N s 184 -7.126320 7 N s
188 5.649347 7 N s 159 -4.944210 6 N s
68 3.750935 3 N s 147 -3.204044 6 N s
151 3.092693 6 N s 101 3.076167 4 C s
14 -2.879291 1 C s 180 -2.875809 7 N s
Vector 231 Occ=0.000000D+00 E= 5.128886D+01
MO Center= -3.3D-01, 1.9D-01, 2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.180465 3 N s 155 -4.228015 6 N s
64 4.134240 3 N s 60 -3.833547 3 N s
159 3.037939 6 N s 82 -2.850139 3 N dxx
72 -2.758759 3 N s 85 -2.686122 3 N dyy
151 -2.571123 6 N s 87 -2.532901 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.703690D+01
MO Center= -4.8D-01, 1.4D-01, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.339763 5 O s 39 4.028523 2 O s
122 3.708191 5 O s 35 3.664205 2 O s
118 -3.147496 5 O s 31 -2.989356 2 O s
117 1.970394 5 O s 30 1.869586 2 O s
140 -1.846596 5 O dxx 145 -1.851593 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.736766D+01
MO Center= -4.8D-01, -1.1D-01, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.139200 5 O s 39 -5.348987 2 O s
35 -3.722147 2 O s 122 3.386048 5 O s
31 3.172098 2 O s 118 -3.003250 5 O s
184 2.654826 7 N s 99 -2.449667 4 C py
155 -2.286043 6 N s 30 -1.975923 2 O s
center of mass
--------------
x = 0.02158234 y = 0.02100838 z = -0.00673654
moments of inertia (a.u.)
------------------
803.327515409615 -7.123067478519 -2.134622966378
-7.123067478519 237.270821998549 2.804790524279
-2.134622966378 2.804790524279 1038.407817815989
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.813977 -0.393902 -0.393902 -0.026173
1 0 1 0 -0.919476 -0.436022 -0.436022 -0.047433
1 0 0 1 0.242450 0.149536 0.149536 -0.056621
2 2 0 0 -23.585840 -78.976054 -78.976054 134.366268
2 1 1 0 8.181055 -2.521596 -2.521596 13.224246
2 1 0 1 -0.658154 -0.605758 -0.605758 0.553362
2 0 2 0 -36.513206 -225.379489 -225.379489 414.245772
2 0 1 1 -1.610080 0.881994 0.881994 -3.374067
2 0 0 2 -29.668990 -15.314854 -15.314854 0.960718
Line search:
step= 1.00 grad=-2.7D-05 hess= 1.2D-05 energy= -392.700732 mode=accept
new step= 1.00 predicted energy= -392.700732
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 C 6.0000 -0.05158970 -1.04527390 0.00708066
2 O 8.0000 -0.47181706 -2.31437479 -0.05152991
3 N 7.0000 -0.90322278 0.03179041 0.01984844
4 C 6.0000 -0.12010316 1.19751209 -0.00700109
5 O 8.0000 -0.49535414 2.34367607 -0.03296716
6 N 7.0000 1.14070959 0.67613963 0.00644809
7 N 7.0000 1.18181430 -0.70653810 0.02261516
8 H 1.0000 -1.28012741 -2.42629397 0.45591550
9 H 1.0000 -1.89234934 0.03619510 -0.15493130
10 H 1.0000 1.99104562 1.20741559 0.00217041
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.4277207546
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0261728041 -0.0474328304 -0.0566212587
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 221.7
Time prior to 1st pass: 221.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7007329638 -6.95D+02 3.05D-06 3.25D-07 229.0
d= 0,ls=0.0,diis 2 -392.7007329348 2.91D-08 1.63D-06 7.91D-07 236.2
Total DFT energy = -392.700732934752
One electron energy = -1133.912238851078
Coulomb energy = 488.603935112489
Exchange-Corr. energy = -49.820149950805
Nuclear repulsion energy = 302.427720754642
Numeric. integr. density = 51.999999201412
Total iterative time = 14.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970269D+01
MO Center= -4.7D-01, -2.3D+00, -5.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553966 2 O s 31 0.464509 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960455D+01
MO Center= -5.0D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553954 5 O s 118 0.464626 5 O s
126 0.029059 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482526D+01
MO Center= 1.1D+00, 6.8D-01, 6.4D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560352 6 N s 147 0.458802 6 N s
155 0.039317 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482263D+01
MO Center= -9.0D-01, 3.2D-02, 2.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560342 3 N s 60 0.458802 3 N s
68 0.038344 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479297D+01
MO Center= 1.2D+00, -7.1D-01, 2.3D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560364 7 N s 176 0.458777 7 N s
184 0.041420 7 N s 188 -0.030735 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069431D+01
MO Center= -5.2D-02, -1.0D+00, 7.1D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566482 1 C s 2 0.453237 1 C s
10 0.067864 1 C s 6 0.028076 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069267D+01
MO Center= -1.2D-01, 1.2D+00, -7.0D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566492 4 C s 89 0.453288 4 C s
97 0.068844 4 C s 93 0.026679 4 C s
Vector 8 Occ=2.000000D+00 E=-1.257681D+00
MO Center= -2.5D-01, -1.3D+00, 1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.392073 2 O s 39 0.242781 2 O s
6 0.209364 1 C s 64 0.161974 3 N s
180 0.147099 7 N s 151 0.138943 6 N s
31 -0.134066 2 O s 93 0.102836 4 C s
10 0.096169 1 C s 2 -0.087526 1 C s
Vector 9 Occ=2.000000D+00 E=-1.210660D+00
MO Center= -7.8D-02, 2.4D-02, 6.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.290390 2 O s 151 -0.226212 6 N s
122 -0.223842 5 O s 39 0.211530 2 O s
93 -0.204697 4 C s 126 -0.172997 5 O s
64 -0.152244 3 N s 180 -0.125716 7 N s
31 -0.099359 2 O s 97 -0.097631 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150057D+00
MO Center= -4.3D-02, 1.1D+00, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.395259 5 O s 126 0.263383 5 O s
180 -0.201363 7 N s 151 -0.167327 6 N s
118 -0.136079 5 O s 35 0.123912 2 O s
93 0.115397 4 C s 95 0.109315 4 C py
91 0.092946 4 C py 6 -0.088036 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047664D+00
MO Center= -2.6D-01, 7.6D-02, -5.2D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424814 3 N s 151 -0.230290 6 N s
68 0.176819 3 N s 180 -0.170912 7 N s
60 -0.145675 3 N s 155 -0.126372 6 N s
59 -0.093859 3 N s 184 -0.084406 7 N s
147 0.081452 6 N s 7 -0.077699 1 C px
Vector 12 Occ=2.000000D+00 E=-9.448445D-01
MO Center= 6.2D-01, -1.9D-02, 1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.299539 6 N s 180 -0.290863 7 N s
6 -0.221405 1 C s 155 0.146776 6 N s
122 -0.137339 5 O s 93 0.134408 4 C s
184 -0.128711 7 N s 147 -0.101214 6 N s
176 0.097966 7 N s 7 -0.097070 1 C px
Vector 13 Occ=2.000000D+00 E=-7.675512D-01
MO Center= 1.4D-01, 3.5D-01, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.270265 4 C s 152 -0.200560 6 N px
65 0.167010 3 N px 215 -0.148080 9 H s
148 -0.137493 6 N px 225 -0.132786 10 H s
61 0.116503 3 N px 64 -0.112339 3 N s
214 -0.106395 9 H s 68 -0.105712 3 N s
Vector 14 Occ=2.000000D+00 E=-7.507372D-01
MO Center= -1.8D-01, -9.4D-01, 2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266956 1 C s 37 0.177551 2 O py
180 -0.169053 7 N s 66 -0.140375 3 N py
36 0.137487 2 O px 153 0.135632 6 N py
205 -0.121728 8 H s 33 0.119918 2 O py
41 0.118442 2 O py 94 0.102520 4 C px
Vector 15 Occ=2.000000D+00 E=-7.001067D-01
MO Center= -5.4D-01, -6.4D-01, 8.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.202548 3 N py 8 -0.180574 1 C py
36 0.174781 2 O px 62 0.133349 3 N py
93 0.132525 4 C s 65 -0.131864 3 N px
4 -0.120052 1 C py 7 0.118287 1 C px
32 0.118222 2 O px 70 0.117190 3 N py
Vector 16 Occ=2.000000D+00 E=-6.162421D-01
MO Center= -3.9D-03, -2.7D-01, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.169792 6 N py 65 0.162356 3 N px
182 0.150458 7 N py 94 -0.140390 4 C px
7 -0.135591 1 C px 215 -0.134245 9 H s
181 0.112542 7 N px 149 -0.110955 6 N py
38 -0.109822 2 O pz 61 0.109293 3 N px
Vector 17 Occ=2.000000D+00 E=-6.022558D-01
MO Center= 1.2D-01, 9.9D-02, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.159164 6 N px 9 0.139365 1 C pz
67 0.137538 3 N pz 225 0.128915 10 H s
94 -0.126044 4 C px 38 0.117836 2 O pz
215 -0.115728 9 H s 65 0.112176 3 N px
96 0.108728 4 C pz 148 0.107785 6 N px
Vector 18 Occ=2.000000D+00 E=-5.836646D-01
MO Center= 4.3D-01, -2.3D-02, -1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.166307 10 H s 152 0.163361 6 N px
153 0.141623 6 N py 37 -0.133987 2 O py
65 0.118575 3 N px 8 0.115297 1 C py
182 -0.114484 7 N py 224 0.111192 10 H s
148 0.110571 6 N px 154 -0.101547 6 N pz
Vector 19 Occ=2.000000D+00 E=-5.442764D-01
MO Center= -3.5D-01, 1.5D-01, -4.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.233816 5 O s 124 0.215270 5 O py
39 0.190276 2 O s 93 -0.183120 4 C s
122 0.182122 5 O s 37 -0.176694 2 O py
120 0.151608 5 O py 41 -0.141598 2 O py
35 0.136641 2 O s 128 0.137078 5 O py
Vector 20 Occ=2.000000D+00 E=-5.234288D-01
MO Center= -3.8D-01, 4.7D-01, -8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.210345 2 O pz 124 0.202022 5 O py
126 0.201370 5 O s 42 0.169728 2 O pz
95 -0.162308 4 C py 122 0.161517 5 O s
120 0.143539 5 O py 34 0.141695 2 O pz
128 0.130469 5 O py 39 -0.125637 2 O s
Vector 21 Occ=2.000000D+00 E=-4.869516D-01
MO Center= -3.0D-01, -9.9D-01, 2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.250188 2 O px 40 0.206774 2 O px
32 0.169133 2 O px 37 -0.164120 2 O py
41 -0.153893 2 O py 38 0.137753 2 O pz
42 0.132754 2 O pz 96 -0.113696 4 C pz
125 -0.112741 5 O pz 33 -0.111632 2 O py
Vector 22 Occ=2.000000D+00 E=-4.319459D-01
MO Center= 2.4D-01, 3.4D-01, -9.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.228286 5 O pz 183 -0.216529 7 N pz
129 0.193836 5 O pz 154 -0.177515 6 N pz
187 -0.175430 7 N pz 38 0.153640 2 O pz
121 0.152831 5 O pz 158 -0.149536 6 N pz
179 -0.139921 7 N pz 42 0.136717 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.229479D-01
MO Center= 8.9D-01, -1.6D-01, 7.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.269993 7 N px 180 0.253948 7 N s
185 0.230542 7 N px 184 0.215388 7 N s
177 0.189136 7 N px 123 0.141919 5 O px
182 -0.140774 7 N py 6 -0.136857 1 C s
151 -0.126376 6 N s 127 0.121085 5 O px
Vector 24 Occ=2.000000D+00 E=-3.991150D-01
MO Center= -3.6D-01, 2.8D-03, 1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.319609 3 N pz 71 0.292484 3 N pz
63 0.206392 3 N pz 154 -0.186056 6 N pz
158 -0.168889 6 N pz 38 -0.153691 2 O pz
42 -0.136683 2 O pz 125 -0.122248 5 O pz
150 -0.119330 6 N pz 129 -0.105590 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.570145D-01
MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.348780 5 O px 127 0.317400 5 O px
119 0.236380 5 O px 184 -0.175492 7 N s
66 0.137571 3 N py 159 -0.132205 6 N s
112 0.130625 4 C dxy 181 -0.114148 7 N px
124 0.103980 5 O py 182 0.101935 7 N py
Vector 26 Occ=2.000000D+00 E=-2.936512D-01
MO Center= 3.7D-01, 3.0D-01, 3.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.243472 6 N pz 154 0.236600 6 N pz
183 -0.224437 7 N pz 125 -0.220390 5 O pz
187 -0.217991 7 N pz 129 -0.204915 5 O pz
9 -0.179508 1 C pz 13 -0.163452 1 C pz
150 0.154216 6 N pz 121 -0.148026 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.524413D-02
MO Center= -2.3D+00, -1.9D+00, 5.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.396403 8 H s 188 -1.202943 7 N s
217 1.124024 9 H s 101 -0.716458 4 C s
16 0.686990 1 C py 15 0.523803 1 C px
206 0.350926 8 H s 73 0.298595 3 N px
72 -0.283404 3 N s 103 0.274125 4 C py
Vector 28 Occ=0.000000D+00 E= 6.647842D-03
MO Center= 1.2D+00, 8.0D-01, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 2.004378 10 H s 188 -1.454841 7 N s
207 -1.186613 8 H s 14 1.105404 1 C s
160 -1.034168 6 N px 72 -1.022985 3 N s
217 0.930475 9 H s 161 -0.833482 6 N py
226 0.716701 10 H s 101 -0.567470 4 C s
Vector 29 Occ=0.000000D+00 E= 1.422461D-02
MO Center= -9.0D-01, -2.2D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.719438 9 H s 227 -1.592158 10 H s
73 1.560113 3 N px 14 -1.481942 1 C s
207 -1.292491 8 H s 188 1.242058 7 N s
160 1.172344 6 N px 216 0.829521 9 H s
10 -0.758280 1 C s 102 0.686726 4 C px
Vector 30 Occ=0.000000D+00 E= 3.951369D-02
MO Center= -3.8D-01, -4.7D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.282522 1 C s 16 1.961409 1 C py
17 1.456325 1 C pz 72 -1.275338 3 N s
73 -0.993085 3 N px 101 -0.935650 4 C s
104 0.914358 4 C pz 103 0.899065 4 C py
97 0.852693 4 C s 159 0.771871 6 N s
Vector 31 Occ=0.000000D+00 E= 4.476100D-02
MO Center= 2.5D-01, -4.9D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.258913 1 C s 101 4.909228 4 C s
72 -2.926176 3 N s 159 -2.070862 6 N s
188 -2.034937 7 N s 10 1.858784 1 C s
227 -1.475682 10 H s 97 1.276426 4 C s
130 -1.189025 5 O s 43 -1.133965 2 O s
Vector 32 Occ=0.000000D+00 E= 5.965006D-02
MO Center= 6.2D-01, 4.5D-01, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.399934 1 C px 16 -2.279591 1 C py
103 -2.095092 4 C py 130 2.104893 5 O s
14 -1.891654 1 C s 72 1.726135 3 N s
217 1.645359 9 H s 101 -1.626159 4 C s
188 -1.537721 7 N s 97 -1.334815 4 C s
Vector 33 Occ=0.000000D+00 E= 6.561645D-02
MO Center= -4.4D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.077879 3 N s 15 3.972757 1 C px
14 -3.182968 1 C s 102 -1.770417 4 C px
207 1.461981 8 H s 130 -1.338934 5 O s
43 1.210746 2 O s 190 1.215126 7 N py
74 -1.090331 3 N py 103 1.095703 4 C py
Vector 34 Occ=0.000000D+00 E= 6.638335D-02
MO Center= -3.8D-01, -3.8D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.417737 3 N s 14 -2.659671 1 C s
15 1.970367 1 C px 130 -1.944769 5 O s
103 1.780439 4 C py 207 1.483780 8 H s
73 1.089971 3 N px 10 -1.016514 1 C s
99 0.845075 4 C py 102 -0.794723 4 C px
Vector 35 Occ=0.000000D+00 E= 8.031502D-02
MO Center= -2.4D-01, 3.2D-01, -1.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.166676 1 C py 17 1.676388 1 C pz
104 -1.681355 4 C pz 72 -1.439081 3 N s
43 1.357235 2 O s 14 1.320021 1 C s
101 -1.072905 4 C s 188 -0.842409 7 N s
207 0.833420 8 H s 160 0.614887 6 N px
Vector 36 Occ=0.000000D+00 E= 8.371003D-02
MO Center= -2.3D-01, 8.2D-01, -2.6D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.315869 4 C s 159 -2.640556 6 N s
188 2.185719 7 N s 16 -2.004375 1 C py
14 -1.972352 1 C s 102 1.881533 4 C px
104 1.708034 4 C pz 15 -1.292091 1 C px
206 -0.730041 8 H s 162 -0.715030 6 N pz
Vector 37 Occ=0.000000D+00 E= 9.250425D-02
MO Center= -5.5D-01, -6.9D-01, 3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.502619 1 C s 101 -4.760651 4 C s
159 4.573998 6 N s 207 -3.576443 8 H s
103 3.405722 4 C py 16 -3.319741 1 C py
43 -3.302758 2 O s 72 2.556683 3 N s
160 -2.550369 6 N px 15 -2.235830 1 C px
Vector 38 Occ=0.000000D+00 E= 1.040427D-01
MO Center= -4.8D-01, 9.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.248819 4 C px 159 -7.201374 6 N s
72 5.537967 3 N s 217 3.985758 9 H s
14 -3.218076 1 C s 15 2.963454 1 C px
227 -2.745120 10 H s 101 2.345974 4 C s
43 1.530742 2 O s 188 -1.035806 7 N s
Vector 39 Occ=0.000000D+00 E= 1.141750D-01
MO Center= 4.2D-01, -1.2D-01, -3.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.247752 4 C s 14 -18.318480 1 C s
188 18.154485 7 N s 159 -14.638662 6 N s
16 -10.449422 1 C py 103 -8.601626 4 C py
161 4.409759 6 N py 190 3.935943 7 N py
189 -2.346399 7 N px 15 -2.273602 1 C px
Vector 40 Occ=0.000000D+00 E= 1.272427D-01
MO Center= -6.5D-01, -4.1D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.394486 4 C s 14 -7.374230 1 C s
73 -4.278298 3 N px 97 2.603580 4 C s
15 2.589050 1 C px 74 -2.533077 3 N py
103 -2.366156 4 C py 10 1.909553 1 C s
217 -1.780222 9 H s 159 -1.510572 6 N s
Vector 41 Occ=0.000000D+00 E= 1.389679D-01
MO Center= 1.6D-01, -1.6D-02, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.296589 7 N s 159 -5.582480 6 N s
101 -5.173192 4 C s 14 4.861524 1 C s
161 3.574780 6 N py 190 2.521804 7 N py
74 2.217451 3 N py 73 1.634116 3 N px
217 1.338961 9 H s 10 -1.214752 1 C s
Vector 42 Occ=0.000000D+00 E= 1.429866D-01
MO Center= -9.3D-01, 2.2D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.410683 1 C s 101 -10.076771 4 C s
16 5.205775 1 C py 103 3.974185 4 C py
217 -3.457733 9 H s 73 -3.070568 3 N px
159 2.913204 6 N s 74 2.279497 3 N py
10 2.159233 1 C s 155 -1.575026 6 N s
Vector 43 Occ=0.000000D+00 E= 1.508817D-01
MO Center= 1.8D+00, 1.1D+00, 4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.537345 6 N px 73 4.534472 3 N px
227 -4.264848 10 H s 72 3.994127 3 N s
226 -2.680115 10 H s 97 2.365655 4 C s
217 2.212998 9 H s 161 2.154246 6 N py
216 1.697320 9 H s 10 -1.357725 1 C s
Vector 44 Occ=0.000000D+00 E= 1.773444D-01
MO Center= -1.9D-01, -6.2D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.612876 4 C s 188 -7.111089 7 N s
159 4.564415 6 N s 161 -3.882242 6 N py
15 -3.462677 1 C px 190 -2.923379 7 N py
16 -2.863951 1 C py 72 -2.615982 3 N s
14 -2.253717 1 C s 206 -2.083979 8 H s
Vector 45 Occ=0.000000D+00 E= 1.889123D-01
MO Center= 5.1D-01, -3.5D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.095251 4 C s 159 -2.991721 6 N s
189 2.293277 7 N px 206 2.262660 8 H s
160 -2.178998 6 N px 43 -2.095259 2 O s
103 -2.012158 4 C py 161 1.939657 6 N py
72 -1.776359 3 N s 97 -1.658118 4 C s
Vector 46 Occ=0.000000D+00 E= 1.958692D-01
MO Center= 8.3D-02, -7.2D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.638567 4 C s 10 4.546571 1 C s
14 3.530537 1 C s 74 3.012877 3 N py
97 -2.877580 4 C s 159 2.848414 6 N s
15 -2.605901 1 C px 102 2.192913 4 C px
72 1.862987 3 N s 207 -1.834722 8 H s
Vector 47 Occ=0.000000D+00 E= 1.997660D-01
MO Center= 4.5D-01, 6.5D-02, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.555843 3 N s 97 -5.255998 4 C s
101 -4.102493 4 C s 159 3.280297 6 N s
73 2.239276 3 N px 189 2.068266 7 N px
14 -1.696210 1 C s 188 -1.654167 7 N s
75 -1.583585 3 N pz 160 -1.501723 6 N px
Vector 48 Occ=0.000000D+00 E= 2.083118D-01
MO Center= -4.5D-01, -5.9D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.273453 3 N s 101 -7.846665 4 C s
159 6.516589 6 N s 14 -5.264820 1 C s
10 -4.275156 1 C s 97 -2.772759 4 C s
207 2.425685 8 H s 15 2.378477 1 C px
216 -2.346188 9 H s 16 1.887871 1 C py
Vector 49 Occ=0.000000D+00 E= 2.203001D-01
MO Center= 6.2D-01, -2.6D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.601304 1 C px 102 -3.526277 4 C px
161 3.211111 6 N py 72 -3.036465 3 N s
74 -2.909548 3 N py 159 2.655377 6 N s
191 2.246076 7 N pz 73 -1.969183 3 N px
10 -1.788590 1 C s 188 1.784661 7 N s
Vector 50 Occ=0.000000D+00 E= 2.285784D-01
MO Center= 3.3D-01, -6.1D-01, 8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.728318 1 C s 16 4.933449 1 C py
190 -4.322280 7 N py 74 4.049155 3 N py
101 -3.862827 4 C s 72 -2.946132 3 N s
160 2.498072 6 N px 10 2.391123 1 C s
15 -2.369999 1 C px 159 2.016832 6 N s
Vector 51 Occ=0.000000D+00 E= 2.484200D-01
MO Center= 5.9D-02, -6.6D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.353021 6 N s 15 -3.764876 1 C px
190 -3.511640 7 N py 73 3.426517 3 N px
97 -3.398548 4 C s 188 -3.145458 7 N s
14 -2.939598 1 C s 16 -2.931490 1 C py
216 2.917307 9 H s 10 -2.495225 1 C s
Vector 52 Occ=0.000000D+00 E= 2.499426D-01
MO Center= -1.4D-01, -1.3D+00, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.244342 1 C s 16 4.463226 1 C py
10 3.903155 1 C s 159 -3.634078 6 N s
101 -3.273725 4 C s 161 3.106794 6 N py
97 2.520642 4 C s 15 2.467852 1 C px
45 -2.387664 2 O py 73 -2.140908 3 N px
Vector 53 Occ=0.000000D+00 E= 2.647108D-01
MO Center= -2.0D-01, 5.1D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.325084 6 N s 73 -7.043324 3 N px
216 -5.618269 9 H s 188 -5.529776 7 N s
14 5.367217 1 C s 226 -4.922302 10 H s
10 4.314620 1 C s 97 4.029060 4 C s
160 2.703675 6 N px 217 -2.587613 9 H s
Vector 54 Occ=0.000000D+00 E= 2.689848D-01
MO Center= 2.9D-01, -1.1D+00, -9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.784294 6 N s 72 -7.332990 3 N s
206 -5.695013 8 H s 43 5.000004 2 O s
190 -4.675592 7 N py 44 -3.200680 2 O px
102 -2.612372 4 C px 188 -2.591895 7 N s
46 2.441026 2 O pz 16 2.081115 1 C py
Vector 55 Occ=0.000000D+00 E= 2.729397D-01
MO Center= 6.1D-03, -5.3D-01, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.990212 6 N s 188 -5.752850 7 N s
190 -5.301726 7 N py 43 -4.531349 2 O s
161 -4.005444 6 N py 72 3.782313 3 N s
45 -2.607901 2 O py 216 -2.399836 9 H s
97 2.338972 4 C s 16 2.206597 1 C py
Vector 56 Occ=0.000000D+00 E= 2.855046D-01
MO Center= -1.7D-01, -3.3D-01, 2.1D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.845915 4 C s 159 -11.709050 6 N s
188 9.578947 7 N s 14 -8.682626 1 C s
72 -5.214527 3 N s 160 3.306928 6 N px
97 3.226594 4 C s 74 -3.134429 3 N py
43 2.784082 2 O s 103 -2.403219 4 C py
Vector 57 Occ=0.000000D+00 E= 2.896946D-01
MO Center= -2.7D-01, 1.0D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.136835 7 N s 159 16.547714 6 N s
72 -10.588848 3 N s 14 9.970607 1 C s
190 -6.698750 7 N py 101 -6.626315 4 C s
16 4.558346 1 C py 216 4.398105 9 H s
10 4.219926 1 C s 161 -4.234712 6 N py
Vector 58 Occ=0.000000D+00 E= 2.968628D-01
MO Center= 6.2D-01, 5.0D-02, -8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.101214 7 N s 159 -12.512088 6 N s
161 11.541752 6 N py 190 8.274366 7 N py
102 -5.222077 4 C px 73 3.762112 3 N px
226 -3.592320 10 H s 43 -3.214970 2 O s
72 -3.176542 3 N s 216 3.169937 9 H s
Vector 59 Occ=0.000000D+00 E= 3.197644D-01
MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.226010 1 C s 101 -3.585393 4 C s
159 3.107806 6 N s 104 -2.913837 4 C pz
43 -2.741768 2 O s 133 2.456000 5 O pz
17 2.394459 1 C pz 103 1.985997 4 C py
72 -1.796275 3 N s 46 -1.682492 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.255901D-01
MO Center= 2.7D-01, 5.4D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.315614 3 N s 14 -7.912886 1 C s
101 7.572761 4 C s 73 6.770429 3 N px
160 6.778405 6 N px 159 -6.296746 6 N s
161 4.454945 6 N py 226 -4.465270 10 H s
155 3.657648 6 N s 103 -3.472954 4 C py
Vector 61 Occ=0.000000D+00 E= 3.389836D-01
MO Center= -4.0D-02, 1.6D+00, 2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.906874 6 N s 188 -9.273952 7 N s
190 -4.930642 7 N py 14 -4.555716 1 C s
160 4.550243 6 N px 161 -4.197553 6 N py
102 -3.161303 4 C px 131 3.035469 5 O px
10 -2.768125 1 C s 101 2.614778 4 C s
Vector 62 Occ=0.000000D+00 E= 3.422721D-01
MO Center= 5.5D-02, 8.8D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.211625 6 N s 188 -28.649161 7 N s
14 16.811841 1 C s 101 -15.597543 4 C s
103 8.436516 4 C py 190 -7.858698 7 N py
161 -6.988098 6 N py 97 -5.593611 4 C s
10 5.352083 1 C s 43 -4.898208 2 O s
Vector 63 Occ=0.000000D+00 E= 3.531285D-01
MO Center= 2.4D-01, 9.1D-02, -9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.488572 7 N s 101 21.895308 4 C s
159 -21.784127 6 N s 14 -19.121531 1 C s
16 -13.051761 1 C py 103 -9.588614 4 C py
190 8.632478 7 N py 160 -6.534948 6 N px
130 -5.841827 5 O s 226 4.759895 10 H s
Vector 64 Occ=0.000000D+00 E= 3.743355D-01
MO Center= -3.5D-02, -5.9D-01, -2.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.531483 4 C s 43 -7.502322 2 O s
72 -4.707780 3 N s 14 -4.556104 1 C s
188 4.427365 7 N s 97 3.747141 4 C s
16 -3.606591 1 C py 10 3.229979 1 C s
103 -3.192353 4 C py 189 -2.943065 7 N px
Vector 65 Occ=0.000000D+00 E= 3.822813D-01
MO Center= 4.6D-01, -2.6D-01, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.410607 7 N s 159 11.538413 6 N s
160 -9.311778 6 N px 43 9.167952 2 O s
72 -6.353038 3 N s 73 -4.810388 3 N px
226 4.616136 10 H s 189 4.398179 7 N px
10 4.114583 1 C s 101 -3.745326 4 C s
Vector 66 Occ=0.000000D+00 E= 3.979471D-01
MO Center= -2.4D-01, 1.2D+00, -6.8D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.717164 5 O s 188 -9.180881 7 N s
97 -5.824810 4 C s 161 -4.819428 6 N py
74 -4.782192 3 N py 132 -3.401849 5 O py
159 3.237892 6 N s 101 -2.785744 4 C s
226 2.696616 10 H s 43 -2.236774 2 O s
Vector 67 Occ=0.000000D+00 E= 4.649383D-01
MO Center= -4.5D-01, -1.9D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.347523 9 H s 72 -3.947900 3 N s
101 3.718284 4 C s 130 -3.597298 5 O s
159 -3.472557 6 N s 226 3.340444 10 H s
188 3.313052 7 N s 15 -3.083288 1 C px
12 -2.816659 1 C py 73 2.743693 3 N px
Vector 68 Occ=0.000000D+00 E= 5.070935D-01
MO Center= 1.4D-03, 4.3D-01, 4.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.138958 6 N s 188 -13.942561 7 N s
97 -12.761561 4 C s 10 8.985852 1 C s
101 -7.296715 4 C s 190 -6.124183 7 N py
14 5.528289 1 C s 130 5.113537 5 O s
161 -4.369079 6 N py 226 -4.258954 10 H s
Vector 69 Occ=0.000000D+00 E= 5.242641D-01
MO Center= -8.1D-01, -1.4D+00, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.990752 6 N s 188 -5.228060 7 N s
101 -4.898984 4 C s 206 -4.778173 8 H s
14 3.794382 1 C s 216 -3.019346 9 H s
73 -2.853508 3 N px 16 2.529189 1 C py
190 -2.295307 7 N py 103 1.940885 4 C py
Vector 70 Occ=0.000000D+00 E= 5.307086D-01
MO Center= -1.2D-01, -4.9D-01, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.525529 6 N s 97 -6.722189 4 C s
101 -5.008800 4 C s 11 -3.840957 1 C px
184 3.316990 7 N s 14 2.763777 1 C s
190 -2.584497 7 N py 43 -2.056936 2 O s
93 1.846416 4 C s 188 -1.796437 7 N s
Vector 71 Occ=0.000000D+00 E= 5.545818D-01
MO Center= -1.3D-01, -5.8D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 22.362584 1 C s 97 11.071878 4 C s
72 -10.524317 3 N s 14 8.747709 1 C s
188 -8.578994 7 N s 6 -5.782757 1 C s
43 -3.962492 2 O s 68 -3.879888 3 N s
159 3.882478 6 N s 101 3.174005 4 C s
Vector 72 Occ=0.000000D+00 E= 5.697726D-01
MO Center= -3.2D-01, -1.6D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.236297 3 N px 97 -2.884524 4 C s
184 2.776111 7 N s 15 -2.528973 1 C px
11 -2.434790 1 C px 74 2.075013 3 N py
10 -2.044605 1 C s 161 -2.004174 6 N py
12 -1.913740 1 C py 216 1.859167 9 H s
Vector 73 Occ=0.000000D+00 E= 5.967414D-01
MO Center= -3.1D-01, -5.3D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.680620 1 C s 72 -5.750616 3 N s
14 4.833519 1 C s 97 4.761151 4 C s
68 -3.938077 3 N s 99 -3.082313 4 C py
11 -2.697815 1 C px 160 2.691839 6 N px
155 -2.475253 6 N s 184 2.485546 7 N s
Vector 74 Occ=0.000000D+00 E= 6.088643D-01
MO Center= 6.9D-01, -2.9D-02, -2.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.942262 7 N s 72 7.658107 3 N s
14 -7.528373 1 C s 97 6.673032 4 C s
101 6.469418 4 C s 68 5.730517 3 N s
159 -5.333774 6 N s 226 -5.007116 10 H s
16 -4.831954 1 C py 130 -4.082182 5 O s
Vector 75 Occ=0.000000D+00 E= 6.261502D-01
MO Center= 1.3D-02, -3.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.234215 4 C s 159 -11.267728 6 N s
188 9.627550 7 N s 99 -7.484998 4 C py
10 -6.595924 1 C s 72 -6.429150 3 N s
155 -5.324911 6 N s 68 -4.852855 3 N s
161 4.050178 6 N py 160 3.924245 6 N px
Vector 76 Occ=0.000000D+00 E= 6.413298D-01
MO Center= -1.3D-01, 6.8D-01, -4.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.619648 6 N s 226 -4.995932 10 H s
216 4.916648 9 H s 73 4.811644 3 N px
97 -4.530764 4 C s 102 -4.123858 4 C px
101 -3.838831 4 C s 161 3.768067 6 N py
98 -2.951619 4 C px 155 2.309344 6 N s
Vector 77 Occ=0.000000D+00 E= 6.650635D-01
MO Center= -1.9D-01, 6.3D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.682190 6 N s 72 5.308370 3 N s
216 -5.168708 9 H s 73 -3.643273 3 N px
102 3.604320 4 C px 68 3.503157 3 N s
226 3.465501 10 H s 10 3.316346 1 C s
97 3.116648 4 C s 161 -2.937426 6 N py
Vector 78 Occ=0.000000D+00 E= 6.703800D-01
MO Center= 3.9D-01, 7.6D-02, 6.8D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.246906 4 C s 11 -4.361966 1 C px
130 -4.375094 5 O s 101 4.273848 4 C s
188 4.157741 7 N s 68 4.073242 3 N s
43 -3.834460 2 O s 99 3.636977 4 C py
93 -3.266279 4 C s 184 2.958321 7 N s
Vector 79 Occ=0.000000D+00 E= 6.969721D-01
MO Center= -7.4D-01, -4.9D-01, -6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.729571 3 N s 10 -8.623866 1 C s
14 -7.625633 1 C s 184 -4.364359 7 N s
155 -4.270526 6 N s 98 4.062382 4 C px
6 3.189546 1 C s 159 -2.981642 6 N s
73 2.531755 3 N px 188 2.260490 7 N s
Vector 80 Occ=0.000000D+00 E= 7.127691D-01
MO Center= 2.0D-02, 2.6D-01, -2.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.497536 4 C s 12 -4.890290 1 C py
98 -3.926472 4 C px 159 3.128742 6 N s
160 -2.952761 6 N px 70 -2.875318 3 N py
39 -2.493312 2 O s 130 -2.462132 5 O s
43 -2.170049 2 O s 11 2.058863 1 C px
Vector 81 Occ=0.000000D+00 E= 7.224972D-01
MO Center= 9.4D-02, 2.0D-01, 9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.010222 3 N s 14 3.687154 1 C s
101 -3.677401 4 C s 12 -3.141804 1 C py
43 -3.045103 2 O s 69 2.232588 3 N px
188 -2.141432 7 N s 68 1.948870 3 N s
184 1.923312 7 N s 10 1.420379 1 C s
Vector 82 Occ=0.000000D+00 E= 7.235971D-01
MO Center= -2.6D-01, -2.9D-01, 1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.457535 4 C s 188 6.332059 7 N s
97 5.601221 4 C s 72 -5.524715 3 N s
14 -5.427446 1 C s 68 -4.732647 3 N s
73 -4.017102 3 N px 98 -3.214565 4 C px
216 -2.972792 9 H s 155 2.419417 6 N s
Vector 83 Occ=0.000000D+00 E= 7.415310D-01
MO Center= -2.4D-01, 4.6D-01, -3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.347829 4 C s 14 -6.218168 1 C s
99 5.409173 4 C py 130 -5.229264 5 O s
97 4.997072 4 C s 155 4.084509 6 N s
159 -3.877653 6 N s 12 3.093531 1 C py
103 -2.773652 4 C py 10 2.561296 1 C s
Vector 84 Occ=0.000000D+00 E= 7.676371D-01
MO Center= 1.1D-01, 4.4D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.311718 6 N s 68 5.143572 3 N s
101 2.892489 4 C s 43 2.571635 2 O s
11 2.305099 1 C px 72 2.073882 3 N s
98 1.874340 4 C px 188 -1.807516 7 N s
99 1.788302 4 C py 155 1.773223 6 N s
Vector 85 Occ=0.000000D+00 E= 7.864518D-01
MO Center= 3.6D-02, -7.1D-02, -2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.475265 6 N s 155 -5.733800 6 N s
101 -5.571151 4 C s 43 -4.190007 2 O s
14 3.399760 1 C s 68 -3.141517 3 N s
11 -3.094213 1 C px 160 -2.912671 6 N px
15 -2.413829 1 C px 10 2.213996 1 C s
Vector 86 Occ=0.000000D+00 E= 7.955724D-01
MO Center= 5.4D-01, -5.4D-01, 2.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.151546 6 N s 97 -4.909820 4 C s
155 -4.215141 6 N s 161 -4.057796 6 N py
43 3.838968 2 O s 12 3.724387 1 C py
99 2.919695 4 C py 226 2.879083 10 H s
160 -2.495246 6 N px 68 -2.473539 3 N s
Vector 87 Occ=0.000000D+00 E= 8.183166D-01
MO Center= 1.3D-01, -1.3D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.941618 3 N s 72 -7.198945 3 N s
159 6.267846 6 N s 97 -6.235269 4 C s
160 -5.922721 6 N px 226 4.629294 10 H s
73 -3.170081 3 N px 161 -3.175674 6 N py
64 -3.114237 3 N s 188 -2.949257 7 N s
Vector 88 Occ=0.000000D+00 E= 8.312852D-01
MO Center= -3.8D-02, 2.5D-01, 2.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.111884 7 N s 155 8.442694 6 N s
10 -7.211816 1 C s 72 6.801808 3 N s
73 5.747737 3 N px 68 -5.325362 3 N s
160 4.589757 6 N px 216 3.908336 9 H s
188 -3.413088 7 N s 98 -2.877425 4 C px
Vector 89 Occ=0.000000D+00 E= 8.388848D-01
MO Center= 1.5D-01, 1.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.084652 1 C s 68 -9.267844 3 N s
97 7.993996 4 C s 184 -2.816035 7 N s
12 2.705058 1 C py 130 -2.630068 5 O s
14 2.460309 1 C s 155 -2.433429 6 N s
69 -2.133219 3 N px 161 2.101353 6 N py
Vector 90 Occ=0.000000D+00 E= 8.503882D-01
MO Center= 1.2D+00, -6.1D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.131841 7 N s 159 17.200763 6 N s
101 -8.122417 4 C s 14 8.039829 1 C s
97 -6.677932 4 C s 160 -4.875559 6 N px
161 -4.581622 6 N py 10 4.364271 1 C s
226 2.729802 10 H s 103 2.680408 4 C py
Vector 91 Occ=0.000000D+00 E= 8.669687D-01
MO Center= 8.2D-01, -2.3D-01, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.625966 7 N s 159 -9.487102 6 N s
101 5.744432 4 C s 14 -5.167653 1 C s
68 3.515982 3 N s 184 -2.588413 7 N s
16 -2.557369 1 C py 10 -2.483482 1 C s
43 -2.405460 2 O s 12 -2.240293 1 C py
Vector 92 Occ=0.000000D+00 E= 8.908334D-01
MO Center= 3.3D-01, -3.3D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.192906 6 N s 155 -11.055816 6 N s
188 -9.178671 7 N s 184 7.771787 7 N s
97 5.739221 4 C s 101 -5.577061 4 C s
14 5.492644 1 C s 190 -4.476391 7 N py
186 4.290280 7 N py 157 3.003934 6 N py
Vector 93 Occ=0.000000D+00 E= 9.251053D-01
MO Center= -1.4D-01, -5.6D-01, -7.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.590784 7 N s 159 -9.725004 6 N s
184 -9.420093 7 N s 155 8.034495 6 N s
101 6.046766 4 C s 10 4.795195 1 C s
72 -4.800564 3 N s 14 -4.589885 1 C s
190 4.366241 7 N py 130 -3.809727 5 O s
Vector 94 Occ=0.000000D+00 E= 9.398560D-01
MO Center= 1.6D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.126205 7 N s 10 -8.157607 1 C s
68 6.033147 3 N s 11 -5.969086 1 C px
155 -5.531005 6 N s 185 -5.292310 7 N px
188 3.993938 7 N s 98 3.410724 4 C px
159 -2.992404 6 N s 14 2.746842 1 C s
Vector 95 Occ=0.000000D+00 E= 9.595538D-01
MO Center= 6.9D-01, 6.4D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.087701 6 N s 188 -11.486011 7 N s
190 -4.527578 7 N py 43 -4.392670 2 O s
155 -4.319643 6 N s 184 4.230207 7 N s
12 -4.158763 1 C py 130 4.176530 5 O s
99 -3.978141 4 C py 14 3.950529 1 C s
Vector 96 Occ=0.000000D+00 E= 9.638720D-01
MO Center= -3.2D-02, -1.2D+00, 3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.590957 2 O s 159 -4.767184 6 N s
12 4.580666 1 C py 184 -4.277194 7 N s
155 3.620110 6 N s 72 2.895770 3 N s
10 -2.848071 1 C s 40 2.351900 2 O px
205 2.181024 8 H s 130 -2.125393 5 O s
Vector 97 Occ=0.000000D+00 E= 1.014979D+00
MO Center= -1.4D-02, 3.6D-02, -3.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.603412 7 N s 184 -5.302554 7 N s
155 5.055074 6 N s 159 -3.862430 6 N s
68 3.535145 3 N s 99 3.472483 4 C py
130 -3.122927 5 O s 97 -2.586195 4 C s
14 -2.230246 1 C s 101 2.092655 4 C s
Vector 98 Occ=0.000000D+00 E= 1.031328D+00
MO Center= -1.5D-01, -1.0D-01, -6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.018058 4 C s 155 -5.686658 6 N s
69 -5.468918 3 N px 10 5.358127 1 C s
68 -4.566113 3 N s 184 -4.400389 7 N s
99 -4.184329 4 C py 101 3.498638 4 C s
43 -3.054348 2 O s 188 2.666110 7 N s
Vector 99 Occ=0.000000D+00 E= 1.056671D+00
MO Center= -1.9D-01, 3.5D-01, 4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -6.441795 4 C py 97 6.236601 4 C s
126 4.581425 5 O s 130 3.952539 5 O s
39 3.847706 2 O s 68 -3.598242 3 N s
155 -3.464513 6 N s 93 -3.279642 4 C s
184 2.853041 7 N s 160 2.785188 6 N px
Vector 100 Occ=0.000000D+00 E= 1.076184D+00
MO Center= -2.2D-02, 6.3D-01, 4.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.535786 3 N px 130 -5.352075 5 O s
99 4.807389 4 C py 68 4.767350 3 N s
43 -3.656834 2 O s 39 3.469126 2 O s
215 2.890125 9 H s 188 2.587823 7 N s
128 2.365025 5 O py 12 -2.280292 1 C py
Vector 101 Occ=0.000000D+00 E= 1.096267D+00
MO Center= 1.7D-01, -3.0D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.209909 6 N s 184 -4.638310 7 N s
156 -4.353294 6 N px 10 3.584562 1 C s
43 -2.727247 2 O s 225 2.702595 10 H s
97 -2.199052 4 C s 185 2.196953 7 N px
68 2.180656 3 N s 188 -2.162217 7 N s
Vector 102 Occ=0.000000D+00 E= 1.108263D+00
MO Center= -5.6D-04, -2.4D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.265022 7 N s 97 8.058504 4 C s
155 -7.161975 6 N s 68 -6.767180 3 N s
99 -5.540294 4 C py 11 -4.945554 1 C px
156 4.585142 6 N px 159 -4.019251 6 N s
188 3.874874 7 N s 72 -3.745295 3 N s
Vector 103 Occ=0.000000D+00 E= 1.117689D+00
MO Center= -4.0D-01, -1.1D+00, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.413414 7 N s 101 7.251226 4 C s
14 -7.132006 1 C s 43 -6.275520 2 O s
16 -6.064822 1 C py 159 -5.558397 6 N s
97 -5.275155 4 C s 68 4.904775 3 N s
10 -3.588972 1 C s 39 3.356071 2 O s
Vector 104 Occ=0.000000D+00 E= 1.140751D+00
MO Center= -3.2D-01, -8.5D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.166078 7 N s 155 -4.190689 6 N s
14 3.911677 1 C s 101 -3.908376 4 C s
11 -3.593369 1 C px 159 3.570264 6 N s
188 -2.956263 7 N s 16 2.880365 1 C py
39 -2.760730 2 O s 72 -1.847438 3 N s
Vector 105 Occ=0.000000D+00 E= 1.169047D+00
MO Center= -3.0D-01, -8.0D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.353644 1 C s 68 -6.136006 3 N s
101 4.700590 4 C s 97 4.240066 4 C s
126 -3.843244 5 O s 159 -3.300666 6 N s
14 -3.181609 1 C s 39 -2.982548 2 O s
156 2.657703 6 N px 11 -2.640910 1 C px
Vector 106 Occ=0.000000D+00 E= 1.179821D+00
MO Center= -3.1D-01, 8.5D-01, -5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.468216 4 C s 12 6.611803 1 C py
68 -6.624602 3 N s 39 6.205543 2 O s
184 -5.310417 7 N s 10 4.306095 1 C s
69 -3.780148 3 N px 156 3.198535 6 N px
130 -2.884426 5 O s 11 2.622965 1 C px
Vector 107 Occ=0.000000D+00 E= 1.221195D+00
MO Center= -3.9D-01, 1.8D+00, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.994504 4 C s 129 1.837541 5 O pz
68 -1.796017 3 N s 12 1.480472 1 C py
126 -1.333877 5 O s 72 -1.317170 3 N s
133 -1.310494 5 O pz 104 1.303422 4 C pz
184 -1.266111 7 N s 10 1.101179 1 C s
Vector 108 Occ=0.000000D+00 E= 1.222687D+00
MO Center= -7.4D-02, 8.9D-01, 1.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.946451 7 N s 10 -6.139440 1 C s
11 -4.929619 1 C px 68 -4.345434 3 N s
97 3.988312 4 C s 99 -3.344627 4 C py
126 2.964798 5 O s 159 -2.744024 6 N s
12 -2.504523 1 C py 72 2.302017 3 N s
Vector 109 Occ=0.000000D+00 E= 1.245080D+00
MO Center= -7.4D-02, 5.2D-01, 9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.947337 1 C s 188 -6.604264 7 N s
97 -5.287961 4 C s 159 4.541789 6 N s
184 -3.839985 7 N s 14 3.364815 1 C s
70 2.531019 3 N py 126 2.296890 5 O s
161 -1.995342 6 N py 39 -1.957454 2 O s
Vector 110 Occ=0.000000D+00 E= 1.274926D+00
MO Center= -2.0D-01, 3.6D-01, -2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.771283 7 N s 11 -6.867972 1 C px
155 -4.381450 6 N s 39 -3.801532 2 O s
97 3.213424 4 C s 70 3.155473 3 N py
10 -2.843798 1 C s 98 2.672429 4 C px
68 -2.372927 3 N s 188 2.302254 7 N s
Vector 111 Occ=0.000000D+00 E= 1.298298D+00
MO Center= -3.4D-01, -1.9D-03, -1.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.770892 4 C s 10 -6.945376 1 C s
126 -6.533166 5 O s 159 -6.421332 6 N s
39 5.380829 2 O s 70 -5.372395 3 N py
188 5.368681 7 N s 184 -5.145057 7 N s
11 4.896369 1 C px 155 4.750053 6 N s
Vector 112 Occ=0.000000D+00 E= 1.312790D+00
MO Center= -1.3D-02, -3.8D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.232927 4 C s 12 8.761550 1 C py
39 7.641312 2 O s 10 4.178361 1 C s
157 3.726653 6 N py 68 -3.533783 3 N s
70 3.488535 3 N py 126 -3.033692 5 O s
99 2.918655 4 C py 41 2.655251 2 O py
Vector 113 Occ=0.000000D+00 E= 1.348035D+00
MO Center= 4.8D-01, -1.3D-01, 1.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.105787 6 N s 184 9.676604 7 N s
10 7.808168 1 C s 157 7.307340 6 N py
188 -6.851007 7 N s 97 -6.195488 4 C s
126 5.535446 5 O s 12 -5.077499 1 C py
99 -3.932319 4 C py 186 3.793128 7 N py
Vector 114 Occ=0.000000D+00 E= 1.360927D+00
MO Center= -6.4D-02, -3.5D-01, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.837555 7 N s 99 -3.838656 4 C py
126 3.619546 5 O s 157 3.360648 6 N py
68 -3.123747 3 N s 155 -3.127627 6 N s
39 -3.031722 2 O s 10 1.814027 1 C s
159 1.795625 6 N s 216 -1.801727 9 H s
Vector 115 Occ=0.000000D+00 E= 1.394042D+00
MO Center= -4.5D-01, -7.3D-01, 2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.076901 1 C s 39 5.615093 2 O s
12 5.569648 1 C py 68 -4.826147 3 N s
126 -3.584771 5 O s 159 3.455072 6 N s
72 -3.258439 3 N s 188 -3.241467 7 N s
70 3.075705 3 N py 97 -3.001230 4 C s
Vector 116 Occ=0.000000D+00 E= 1.411268D+00
MO Center= -2.3D-01, 1.6D-01, 2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.063194 4 C s 99 8.301406 4 C py
126 -7.321493 5 O s 68 6.776525 3 N s
10 6.731561 1 C s 155 4.484292 6 N s
159 -4.466822 6 N s 184 -4.319549 7 N s
130 -4.261279 5 O s 101 3.761504 4 C s
Vector 117 Occ=0.000000D+00 E= 1.438383D+00
MO Center= -1.7D-01, 3.2D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.928978 4 C s 10 6.408700 1 C s
99 5.755765 4 C py 126 -5.677770 5 O s
155 4.476935 6 N s 226 -4.259278 10 H s
216 4.019008 9 H s 130 -3.627980 5 O s
69 3.514464 3 N px 184 -3.443860 7 N s
Vector 118 Occ=0.000000D+00 E= 1.474610D+00
MO Center= -2.3D-01, -1.3D-01, 2.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.957691 5 O s 99 8.406027 4 C py
155 8.385465 6 N s 98 -6.840812 4 C px
159 6.119351 6 N s 156 -5.904854 6 N px
184 -3.713951 7 N s 130 -3.438758 5 O s
97 -3.256267 4 C s 10 -2.809735 1 C s
Vector 119 Occ=0.000000D+00 E= 1.486293D+00
MO Center= -1.6D-01, -1.0D-01, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.598643 1 C s 99 4.755044 4 C py
68 4.519282 3 N s 126 -4.073202 5 O s
188 -3.224999 7 N s 6 -2.357661 1 C s
24 -2.227454 1 C dxx 161 -2.217354 6 N py
72 2.090901 3 N s 130 -2.075329 5 O s
Vector 120 Occ=0.000000D+00 E= 1.518682D+00
MO Center= 2.4D-01, 5.7D-01, -5.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.574079 4 C s 184 6.649078 7 N s
126 6.127106 5 O s 72 -4.783549 3 N s
99 -4.563260 4 C py 93 -4.260054 4 C s
157 4.140015 6 N py 114 -3.780056 4 C dyy
12 -3.292546 1 C py 101 3.129380 4 C s
Vector 121 Occ=0.000000D+00 E= 1.540567D+00
MO Center= -1.3D-01, -4.9D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.987389 1 C s 97 7.389401 4 C s
68 -6.859635 3 N s 14 5.984671 1 C s
72 -5.835717 3 N s 6 -5.251198 1 C s
24 -5.232746 1 C dxx 70 -4.745627 3 N py
69 -4.459852 3 N px 39 3.973207 2 O s
Vector 122 Occ=0.000000D+00 E= 1.553901D+00
MO Center= -4.2D-02, 9.3D-01, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.788166 4 C s 10 7.138699 1 C s
72 -6.911956 3 N s 101 5.406272 4 C s
126 5.298829 5 O s 159 -5.229514 6 N s
93 -5.026562 4 C s 68 -4.968941 3 N s
111 -4.624032 4 C dxx 70 4.587960 3 N py
Vector 123 Occ=0.000000D+00 E= 1.579594D+00
MO Center= -1.3D-01, 2.1D-01, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.786181 4 C s 68 -7.281113 3 N s
99 -6.653902 4 C py 126 6.017143 5 O s
69 -5.755170 3 N px 188 5.476262 7 N s
159 -5.306867 6 N s 101 4.271708 4 C s
93 -4.105722 4 C s 155 -3.397435 6 N s
Vector 124 Occ=0.000000D+00 E= 1.606905D+00
MO Center= 2.5D-01, 3.1D-01, 3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.128551 4 C s 155 -9.687017 6 N s
99 -8.600511 4 C py 156 8.483478 6 N px
159 -6.913488 6 N s 188 6.651865 7 N s
126 6.318509 5 O s 225 -5.339782 10 H s
68 -5.195616 3 N s 98 5.157495 4 C px
Vector 125 Occ=0.000000D+00 E= 1.653027D+00
MO Center= 7.1D-02, 1.2D-01, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.388313 3 N s 155 -5.966417 6 N s
184 -4.632822 7 N s 69 4.416004 3 N px
156 3.476956 6 N px 215 2.929506 9 H s
11 2.907225 1 C px 64 -2.455615 3 N s
98 2.223592 4 C px 126 -1.861801 5 O s
Vector 126 Occ=0.000000D+00 E= 1.661340D+00
MO Center= 2.2D-01, 2.4D-02, 3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.076462 7 N s 39 2.635086 2 O s
26 -2.121094 1 C dxz 200 -1.792506 7 N dxz
68 1.504681 3 N s 157 1.147710 6 N py
206 -1.066058 8 H s 11 -1.004653 1 C px
187 0.932264 7 N pz 205 -0.839186 8 H s
Vector 127 Occ=0.000000D+00 E= 1.728010D+00
MO Center= 4.3D-01, 3.9D-01, 1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.946623 7 N s 39 -2.424462 2 O s
155 2.083788 6 N s 11 -1.864239 1 C px
12 -1.789576 1 C py 156 -1.629333 6 N px
202 1.463458 7 N dyz 70 1.428746 3 N py
93 -1.392684 4 C s 173 1.326560 6 N dyz
Vector 128 Occ=0.000000D+00 E= 1.735673D+00
MO Center= -1.1D-01, 8.6D-01, 2.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.284406 3 N s 12 -5.906713 1 C py
69 5.802681 3 N px 10 -4.457500 1 C s
97 -4.066899 4 C s 72 3.777857 3 N s
184 3.700651 7 N s 156 -3.320743 6 N px
155 3.212524 6 N s 39 -3.040180 2 O s
Vector 129 Occ=0.000000D+00 E= 1.812699D+00
MO Center= 1.9D-01, -2.7D-02, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.958549 3 N s 97 -7.987557 4 C s
184 4.375986 7 N s 10 -3.160424 1 C s
155 3.161418 6 N s 157 2.565014 6 N py
69 2.472509 3 N px 99 2.331247 4 C py
159 2.324603 6 N s 98 -1.940070 4 C px
Vector 130 Occ=0.000000D+00 E= 1.852234D+00
MO Center= 2.8D-02, -8.1D-01, 1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.794528 1 C s 155 -2.695443 6 N s
12 2.656215 1 C py 97 2.571006 4 C s
70 2.218776 3 N py 185 2.079619 7 N px
188 -1.842940 7 N s 68 -1.759881 3 N s
184 -1.760036 7 N s 98 1.637334 4 C px
Vector 131 Occ=0.000000D+00 E= 1.871151D+00
MO Center= -4.8D-02, -5.6D-02, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.621297 7 N s 10 -7.933399 1 C s
159 -5.128462 6 N s 14 -4.946692 1 C s
11 -4.653214 1 C px 101 4.646875 4 C s
185 -4.116143 7 N px 188 3.985418 7 N s
68 3.831461 3 N s 70 3.817985 3 N py
Vector 132 Occ=0.000000D+00 E= 1.932140D+00
MO Center= 2.7D-01, -3.0D-01, 1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.595328 7 N s 155 -9.075582 6 N s
68 -7.366770 3 N s 157 5.270320 6 N py
186 5.105990 7 N py 159 4.574465 6 N s
97 4.263372 4 C s 188 -4.084202 7 N s
99 -3.693067 4 C py 10 -3.292853 1 C s
Vector 133 Occ=0.000000D+00 E= 1.965617D+00
MO Center= 2.5D-01, 2.8D-01, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.269833 7 N s 68 8.329289 3 N s
12 -3.576625 1 C py 186 2.828959 7 N py
188 -2.421453 7 N s 157 2.260607 6 N py
180 -1.955733 7 N s 27 -1.925230 1 C dyy
10 -1.892190 1 C s 126 1.854581 5 O s
Vector 134 Occ=0.000000D+00 E= 1.981117D+00
MO Center= -6.8D-03, 2.4D-01, -4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.154649 3 N s 155 7.138775 6 N s
184 2.941264 7 N s 27 -2.532949 1 C dyy
12 -2.370219 1 C py 159 -2.361914 6 N s
87 -2.069228 3 N dzz 215 -1.804521 9 H s
114 -1.767145 4 C dyy 39 1.711663 2 O s
Vector 135 Occ=0.000000D+00 E= 2.007085D+00
MO Center= 2.0D-01, -2.9D-01, 3.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.696756 7 N s 68 -4.956383 3 N s
11 -4.113377 1 C px 185 -3.890262 7 N px
159 -3.856820 6 N s 155 -3.801781 6 N s
156 3.412650 6 N px 98 2.720754 4 C px
188 2.705960 7 N s 97 2.448084 4 C s
Vector 136 Occ=0.000000D+00 E= 2.027901D+00
MO Center= 4.1D-01, 2.7D-01, 9.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.214436 6 N s 68 -11.392911 3 N s
159 -11.444117 6 N s 184 -6.576969 7 N s
188 6.476956 7 N s 101 4.334238 4 C s
72 4.152783 3 N s 225 -4.161554 10 H s
14 -3.883489 1 C s 160 3.861012 6 N px
Vector 137 Occ=0.000000D+00 E= 2.054941D+00
MO Center= -6.6D-02, -9.2D-01, -3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.011892 7 N s 155 -7.240578 6 N s
11 -4.520627 1 C px 185 -3.651237 7 N px
97 2.714495 4 C s 68 -2.419695 3 N s
98 1.978489 4 C px 156 1.921177 6 N px
28 1.878219 1 C dyz 24 -1.756806 1 C dxx
Vector 138 Occ=0.000000D+00 E= 2.144109D+00
MO Center= 1.6D-01, -6.5D-02, -2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.019873 9 H s 184 4.502714 7 N s
225 4.076012 10 H s 99 3.599600 4 C py
82 -3.545958 3 N dxx 10 -3.187649 1 C s
126 -3.118686 5 O s 114 2.938080 4 C dyy
39 -2.893454 2 O s 27 2.518856 1 C dyy
Vector 139 Occ=0.000000D+00 E= 2.151655D+00
MO Center= 3.8D-01, 2.8D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.082851 6 N s 188 -5.542703 7 N s
114 4.866795 4 C dyy 225 3.732723 10 H s
215 3.647734 9 H s 126 -3.210534 5 O s
186 3.067072 7 N py 12 -2.892992 1 C py
172 -2.477512 6 N dyy 72 2.435247 3 N s
Vector 140 Occ=0.000000D+00 E= 2.190037D+00
MO Center= -2.1D-01, -1.1D+00, -8.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.554096 2 O s 205 -5.892368 8 H s
68 5.513949 3 N s 188 3.755062 7 N s
25 -3.502769 1 C dxy 40 -3.463714 2 O px
184 -3.396306 7 N s 43 -2.389280 2 O s
64 -2.312698 3 N s 114 2.144664 4 C dyy
Vector 141 Occ=0.000000D+00 E= 2.227291D+00
MO Center= 2.0D-01, -1.5D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.472884 7 N s 188 -8.767106 7 N s
155 -6.818074 6 N s 159 5.877527 6 N s
68 -5.349682 3 N s 101 -3.528208 4 C s
25 3.030855 1 C dxy 72 2.903655 3 N s
14 2.874554 1 C s 180 -2.624867 7 N s
Vector 142 Occ=0.000000D+00 E= 2.240527D+00
MO Center= -1.9D-01, 3.6D-01, 8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 3.712769 8 H s 188 3.646256 7 N s
159 -3.237076 6 N s 39 -2.829852 2 O s
184 -2.629386 7 N s 155 2.567805 6 N s
115 2.202542 4 C dyz 40 1.743613 2 O px
101 1.681138 4 C s 144 1.587678 5 O dyz
Vector 143 Occ=0.000000D+00 E= 2.257734D+00
MO Center= 3.3D-01, -3.9D-01, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.172123 7 N s 184 -5.833697 7 N s
39 -3.905959 2 O s 215 3.757447 9 H s
14 -3.671338 1 C s 12 -3.559669 1 C py
43 -2.667323 2 O s 201 2.543131 7 N dyy
16 -2.344499 1 C py 203 2.219546 7 N dzz
Vector 144 Occ=0.000000D+00 E= 2.286916D+00
MO Center= 4.6D-03, -6.4D-01, -3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.965560 6 N s 27 2.807947 1 C dyy
114 -2.753910 4 C dyy 184 2.752008 7 N s
225 -2.700194 10 H s 215 2.599460 9 H s
24 -2.394767 1 C dxx 70 -2.267519 3 N py
205 -2.104899 8 H s 159 -2.058681 6 N s
Vector 145 Occ=0.000000D+00 E= 2.382929D+00
MO Center= 3.1D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.014240 6 N s 225 -5.271235 10 H s
188 -5.171806 7 N s 155 -4.823860 6 N s
72 -4.062900 3 N s 169 3.954612 6 N dxx
112 3.837837 4 C dxy 215 3.729066 9 H s
39 -3.666881 2 O s 151 3.585238 6 N s
Vector 146 Occ=0.000000D+00 E= 2.532759D+00
MO Center= -1.6D-01, -1.1D+00, 2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.026413 2 O s 12 4.970542 1 C py
41 4.262169 2 O py 225 -3.969276 10 H s
27 -2.939319 1 C dyy 6 -2.801750 1 C s
11 2.621775 1 C px 157 2.604480 6 N py
24 -2.390209 1 C dxx 156 2.329634 6 N px
Vector 147 Occ=0.000000D+00 E= 2.595817D+00
MO Center= -3.3D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.473712 1 C dxy 205 -3.037147 8 H s
159 -2.159071 6 N s 99 -1.840533 4 C py
68 1.783920 3 N s 188 1.650679 7 N s
215 1.645038 9 H s 69 1.631805 3 N px
126 1.533260 5 O s 10 -1.466657 1 C s
Vector 148 Occ=0.000000D+00 E= 2.669739D+00
MO Center= -1.3D-01, 1.4D+00, 4.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.773392 4 C dxy 159 -2.657124 6 N s
155 2.309810 6 N s 188 2.186178 7 N s
14 -1.911380 1 C s 25 1.622362 1 C dxy
141 1.628081 5 O dxy 101 1.586750 4 C s
172 -1.589702 6 N dyy 127 -1.469594 5 O px
Vector 149 Occ=0.000000D+00 E= 2.704606D+00
MO Center= -4.8D-01, 9.6D-01, 2.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.405069 5 O s 99 -6.247511 4 C py
128 -5.486778 5 O py 39 -4.956436 2 O s
12 -4.817079 1 C py 93 -3.935565 4 C s
114 -3.596566 4 C dyy 97 -3.308441 4 C s
155 -3.217558 6 N s 14 -3.070259 1 C s
Vector 150 Occ=0.000000D+00 E= 2.756755D+00
MO Center= -4.9D-01, -1.1D+00, 8.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.518674 5 O s 184 6.571670 7 N s
39 -4.269155 2 O s 99 -4.032937 4 C py
155 -3.468255 6 N s 10 -3.398792 1 C s
128 -3.096322 5 O py 93 -2.897692 4 C s
25 -2.651424 1 C dxy 11 -2.577621 1 C px
Vector 151 Occ=0.000000D+00 E= 2.898905D+00
MO Center= -6.7D-02, 2.7D-01, 6.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.446418 4 C pz 69 1.272026 3 N px
9 1.172180 1 C pz 92 -1.014376 4 C pz
73 0.990217 3 N px 215 0.973465 9 H s
216 0.874549 9 H s 5 -0.824529 1 C pz
10 -0.795407 1 C s 100 -0.761439 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.931049D+00
MO Center= -1.0D-01, -2.2D-01, -5.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.080763 7 N s 9 -1.463299 1 C pz
11 -1.314067 1 C px 96 1.236248 4 C pz
39 -1.192559 2 O s 5 0.984182 1 C pz
10 -0.938614 1 C s 126 0.847589 5 O s
92 -0.820888 4 C pz 43 0.752094 2 O s
Vector 153 Occ=0.000000D+00 E= 3.063613D+00
MO Center= -3.6D-01, 2.7D-01, -9.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.378417 9 H s 225 -4.135186 10 H s
69 4.039174 3 N px 156 3.591962 6 N px
159 -3.528468 6 N s 188 2.788445 7 N s
184 2.588954 7 N s 39 2.179219 2 O s
72 1.858091 3 N s 27 -1.842544 1 C dyy
Vector 154 Occ=0.000000D+00 E= 3.175839D+00
MO Center= -1.5D-01, 3.6D-02, -4.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.878156 2 O s 126 5.879723 5 O s
184 -3.193799 7 N s 43 -3.042551 2 O s
130 -2.065478 5 O s 159 1.873932 6 N s
225 1.724558 10 H s 53 -1.679521 2 O dxx
58 -1.623509 2 O dzz 10 1.548588 1 C s
Vector 155 Occ=0.000000D+00 E= 3.234134D+00
MO Center= -2.7D-01, 1.5D+00, -2.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.538535 5 O s 184 6.101897 7 N s
99 -5.601831 4 C py 39 -5.527929 2 O s
155 -5.015869 6 N s 157 2.940423 6 N py
145 -2.740743 5 O dzz 143 -2.726235 5 O dyy
140 -2.594540 5 O dxx 122 -2.490838 5 O s
Vector 156 Occ=0.000000D+00 E= 3.259168D+00
MO Center= -1.7D-01, -5.4D-01, -3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.922062 2 O s 159 -2.973137 6 N s
69 -2.848821 3 N px 114 2.651183 4 C dyy
12 2.559487 1 C py 156 2.535968 6 N px
112 -2.456387 4 C dxy 225 -2.320529 10 H s
72 -2.256575 3 N s 188 2.226537 7 N s
Vector 157 Occ=0.000000D+00 E= 3.279644D+00
MO Center= -4.4D-02, 2.6D-01, -1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.086512 1 C s 184 -2.093628 7 N s
107 1.301728 4 C dxz 39 -1.101766 2 O s
11 1.089157 1 C px 20 -1.065949 1 C dxz
159 1.066021 6 N s 188 -1.004284 7 N s
113 -0.862136 4 C dxz 156 -0.802767 6 N px
Vector 158 Occ=0.000000D+00 E= 3.307936D+00
MO Center= -1.4D-01, 1.6D-02, 6.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.661420 2 O s 184 1.507142 7 N s
188 1.345950 7 N s 68 -1.233301 3 N s
97 1.190022 4 C s 22 1.112399 1 C dyz
11 -1.073109 1 C px 43 -1.078293 2 O s
107 0.975213 4 C dxz 155 -0.907417 6 N s
Vector 159 Occ=0.000000D+00 E= 3.365684D+00
MO Center= -1.3D-01, -2.1D-01, 9.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.843168 2 O s 10 -1.559442 1 C s
97 1.159763 4 C s 20 1.133699 1 C dxz
26 -1.106075 1 C dxz 205 -1.107134 8 H s
215 -1.013107 9 H s 126 0.928072 5 O s
216 -0.898420 9 H s 22 -0.852157 1 C dyz
Vector 160 Occ=0.000000D+00 E= 3.384690D+00
MO Center= -3.2D-01, 1.6D-01, 1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.848562 4 C s 10 -3.364289 1 C s
68 -2.349566 3 N s 155 -2.302404 6 N s
99 -2.239478 4 C py 184 2.015444 7 N s
95 1.497520 4 C py 11 -1.363061 1 C px
130 1.361253 5 O s 74 -1.336125 3 N py
Vector 161 Occ=0.000000D+00 E= 3.408013D+00
MO Center= -8.1D-02, -5.4D-02, -7.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.704614 3 N s 97 -4.171641 4 C s
10 -3.980088 1 C s 39 -2.323832 2 O s
12 -2.274221 1 C py 69 2.132891 3 N px
155 1.808316 6 N s 156 -1.785664 6 N px
159 1.774222 6 N s 225 1.734022 10 H s
Vector 162 Occ=0.000000D+00 E= 3.441207D+00
MO Center= -6.3D-02, 1.7D-01, -1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.474373 6 N s 184 -3.637069 7 N s
68 2.703632 3 N s 126 -2.382863 5 O s
25 2.320826 1 C dxy 98 -2.271328 4 C px
99 2.252926 4 C py 156 -2.202270 6 N px
97 -2.015709 4 C s 11 1.954230 1 C px
Vector 163 Occ=0.000000D+00 E= 3.471983D+00
MO Center= -8.3D-02, 2.1D-01, 2.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.778156 7 N s 155 -2.396288 6 N s
126 2.348362 5 O s 10 -2.036573 1 C s
68 1.891884 3 N s 12 -1.839789 1 C py
98 1.770791 4 C px 112 -1.481110 4 C dxy
39 -1.468468 2 O s 69 1.259770 3 N px
Vector 164 Occ=0.000000D+00 E= 3.540779D+00
MO Center= -1.6D-01, 2.6D-01, -5.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.528472 3 N s 69 2.211464 3 N px
99 2.145747 4 C py 94 2.086883 4 C px
112 -2.001879 4 C dxy 25 1.896910 1 C dxy
98 1.754642 4 C px 27 -1.613517 1 C dyy
39 1.573518 2 O s 97 -1.495115 4 C s
Vector 165 Occ=0.000000D+00 E= 3.558418D+00
MO Center= 1.4D-01, -8.0D-02, 3.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.451865 1 C s 69 -2.920119 3 N px
72 -2.818061 3 N s 68 -2.749901 3 N s
159 2.634559 6 N s 70 2.264585 3 N py
155 -2.246929 6 N s 215 -2.099682 9 H s
126 1.911687 5 O s 25 -1.865717 1 C dxy
Vector 166 Occ=0.000000D+00 E= 3.583495D+00
MO Center= -1.5D-01, 1.6D-01, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.354485 4 C s 155 -2.861430 6 N s
10 -2.790903 1 C s 70 -2.705428 3 N py
99 -2.455540 4 C py 39 -2.149409 2 O s
215 -2.144569 9 H s 126 2.068147 5 O s
188 1.929379 7 N s 112 1.905517 4 C dxy
Vector 167 Occ=0.000000D+00 E= 3.655629D+00
MO Center= 8.3D-02, -8.0D-01, 1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.881615 7 N s 39 -5.230604 2 O s
155 -3.834343 6 N s 159 -3.752656 6 N s
126 3.433949 5 O s 188 3.424411 7 N s
185 -2.862467 7 N px 7 -2.543881 1 C px
41 -2.519384 2 O py 101 2.487436 4 C s
Vector 168 Occ=0.000000D+00 E= 3.674614D+00
MO Center= 1.1D-01, 3.8D-01, -9.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.772533 5 O s 10 2.635715 1 C s
215 -1.710989 9 H s 95 1.534115 4 C py
188 -1.447326 7 N s 184 -1.407354 7 N s
72 -1.327968 3 N s 159 1.299961 6 N s
114 1.288152 4 C dyy 69 -1.216000 3 N px
Vector 169 Occ=0.000000D+00 E= 3.691739D+00
MO Center= 3.0D-01, 9.0D-02, -9.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.747426 1 C s 39 -2.586039 2 O s
97 1.722875 4 C s 68 1.682336 3 N s
126 -1.654595 5 O s 8 -1.585565 1 C py
112 -1.531262 4 C dxy 95 1.125503 4 C py
24 -1.105063 1 C dxx 6 -1.048700 1 C s
Vector 170 Occ=0.000000D+00 E= 3.768538D+00
MO Center= -1.5D-01, -2.9D-02, 9.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.654173 4 C s 10 2.430578 1 C s
68 -2.085710 3 N s 155 -1.868603 6 N s
99 -1.827750 4 C py 126 1.810509 5 O s
156 1.818946 6 N px 225 -1.366786 10 H s
159 -1.310042 6 N s 69 -1.111237 3 N px
Vector 171 Occ=0.000000D+00 E= 3.796018D+00
MO Center= -9.9D-01, -1.9D+00, 3.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.174777 5 O s 159 -2.005072 6 N s
12 -1.785537 1 C py 155 -1.763429 6 N s
184 1.720302 7 N s 188 1.671678 7 N s
10 -1.543828 1 C s 39 -1.348114 2 O s
99 -1.294871 4 C py 25 1.285477 1 C dxy
Vector 172 Occ=0.000000D+00 E= 3.851021D+00
MO Center= -4.4D-01, -1.4D-01, 2.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.450295 3 N s 99 3.554837 4 C py
69 3.199133 3 N px 10 -3.016993 1 C s
97 -3.024224 4 C s 126 -3.023374 5 O s
155 2.931644 6 N s 72 2.753048 3 N s
12 -2.584722 1 C py 156 -2.006451 6 N px
Vector 173 Occ=0.000000D+00 E= 3.910241D+00
MO Center= 2.9D-01, 6.9D-01, -6.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.494787 4 C s 184 2.930614 7 N s
112 -2.289347 4 C dxy 226 -2.014552 10 H s
188 1.891400 7 N s 157 1.880489 6 N py
93 -1.801361 4 C s 111 -1.636549 4 C dxx
160 1.642000 6 N px 70 1.448413 3 N py
Vector 174 Occ=0.000000D+00 E= 3.950085D+00
MO Center= 9.9D-01, -1.9D-01, 4.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.991650 7 N s 183 -1.102104 7 N pz
155 -1.081000 6 N s 39 -1.061549 2 O s
188 1.056773 7 N s 11 -0.978886 1 C px
179 0.881588 7 N pz 97 0.840143 4 C s
68 -0.781030 3 N s 101 0.776559 4 C s
Vector 175 Occ=0.000000D+00 E= 3.996054D+00
MO Center= -5.5D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.179864 3 N s 155 3.663292 6 N s
99 3.382639 4 C py 184 -3.366942 7 N s
126 -2.755987 5 O s 97 -2.611733 4 C s
69 2.465682 3 N px 11 2.024052 1 C px
188 -1.723262 7 N s 72 1.623053 3 N s
Vector 176 Occ=0.000000D+00 E= 4.057923D+00
MO Center= -2.7D-01, -3.1D-02, -6.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.032594 3 N s 25 1.688052 1 C dxy
39 -1.626918 2 O s 69 1.477680 3 N px
216 1.307184 9 H s 12 -1.257348 1 C py
73 1.156614 3 N px 226 -1.146120 10 H s
72 1.035141 3 N s 160 0.767105 6 N px
Vector 177 Occ=0.000000D+00 E= 4.078279D+00
MO Center= -3.0D-01, -5.3D-02, -8.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.210178 1 C s 25 1.512725 1 C dxy
97 1.462260 4 C s 215 -1.306167 9 H s
72 -1.261353 3 N s 70 -1.243449 3 N py
39 -1.095487 2 O s 69 -1.047542 3 N px
67 -0.987031 3 N pz 99 -0.968284 4 C py
Vector 178 Occ=0.000000D+00 E= 4.101087D+00
MO Center= 8.2D-01, 4.7D-02, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.379942 1 C dxy 39 -1.284519 2 O s
157 1.072732 6 N py 184 1.017346 7 N s
154 -0.988787 6 N pz 158 0.884599 6 N pz
27 0.787375 1 C dyy 159 0.786234 6 N s
183 0.785313 7 N pz 150 0.756272 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.142519D+00
MO Center= 1.5D-01, 3.0D-01, -2.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.411689 3 N s 98 -2.655757 4 C px
155 2.499906 6 N s 12 -2.322499 1 C py
157 2.086912 6 N py 159 2.074537 6 N s
126 -2.049269 5 O s 156 -2.024916 6 N px
99 1.889742 4 C py 69 1.859132 3 N px
Vector 180 Occ=0.000000D+00 E= 4.181544D+00
MO Center= -7.1D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.840070 4 C s 72 2.619846 3 N s
184 -1.788078 7 N s 101 -1.557894 4 C s
206 1.458756 8 H s 225 1.331638 10 H s
99 1.302320 4 C py 39 -1.260463 2 O s
68 1.264540 3 N s 111 1.202469 4 C dxx
Vector 181 Occ=0.000000D+00 E= 4.233524D+00
MO Center= -1.1D+00, -4.6D-01, 8.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.668371 1 C s 27 1.955701 1 C dyy
70 1.859030 3 N py 184 -1.770865 7 N s
99 1.631317 4 C py 126 -1.593551 5 O s
12 1.582338 1 C py 159 1.507348 6 N s
83 1.458434 3 N dxy 157 -1.443548 6 N py
Vector 182 Occ=0.000000D+00 E= 4.242431D+00
MO Center= 5.1D-01, -3.3D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.370045 6 N s 68 4.302593 3 N s
99 2.691369 4 C py 156 -2.631807 6 N px
114 -2.530916 4 C dyy 69 2.058832 3 N px
226 1.970109 10 H s 93 -1.877241 4 C s
95 1.803346 4 C py 12 -1.627715 1 C py
Vector 183 Occ=0.000000D+00 E= 4.311153D+00
MO Center= 5.5D-01, 6.3D-01, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.439263 4 C s 68 -4.843477 3 N s
156 3.439460 6 N px 69 -3.358541 3 N px
155 -2.839239 6 N s 99 -2.530309 4 C py
114 2.492188 4 C dyy 112 -2.194119 4 C dxy
10 2.052177 1 C s 184 -1.610463 7 N s
Vector 184 Occ=0.000000D+00 E= 4.870578D+00
MO Center= 2.3D-01, 5.3D-02, 1.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.481622 7 N s 80 1.300815 3 N dyz
167 1.036718 6 N dyz 86 -0.887065 3 N dyz
11 -0.850410 1 C px 173 -0.847693 6 N dyz
196 0.789616 7 N dyz 202 -0.713289 7 N dyz
70 0.671430 3 N py 97 0.573282 4 C s
Vector 185 Occ=0.000000D+00 E= 4.906170D+00
MO Center= 1.1D+00, -4.5D-02, 2.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.212877 6 N dxz 6 1.200987 1 C s
184 -1.149134 7 N s 10 -1.124957 1 C s
24 0.962766 1 C dxx 97 -0.951083 4 C s
194 0.954943 7 N dxz 171 -0.872501 6 N dxz
68 0.852322 3 N s 196 0.838329 7 N dyz
Vector 186 Occ=0.000000D+00 E= 4.914685D+00
MO Center= 8.9D-01, -3.4D-01, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.173988 1 C s 184 -3.154955 7 N s
24 2.352331 1 C dxx 27 2.187102 1 C dyy
181 1.890393 7 N px 185 1.882547 7 N px
10 -1.672691 1 C s 198 -1.572388 7 N dxx
43 1.517106 2 O s 7 1.476171 1 C px
Vector 187 Occ=0.000000D+00 E= 4.951341D+00
MO Center= 2.8D-01, -1.8D-01, 1.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.989535 1 C s 97 -2.382436 4 C s
184 -2.339867 7 N s 155 1.736126 6 N s
93 1.448878 4 C s 66 -1.292691 3 N py
83 -1.225129 3 N dxy 95 -1.169403 4 C py
6 -1.046832 1 C s 196 0.921502 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.960609D+00
MO Center= 8.5D-01, -4.5D-01, 1.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.716242 1 C s 97 -1.673168 4 C s
155 1.421872 6 N s 184 -1.344810 7 N s
196 -1.208577 7 N dyz 194 1.130803 7 N dxz
200 -0.836594 7 N dxz 202 0.823780 7 N dyz
6 -0.766722 1 C s 93 0.722343 4 C s
Vector 189 Occ=0.000000D+00 E= 5.001837D+00
MO Center= 2.5D-01, 3.4D-01, 3.3D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.516971 4 C s 167 1.225770 6 N dyz
184 1.227681 7 N s 10 -1.176897 1 C s
155 -1.174363 6 N s 80 -1.105311 3 N dyz
70 -1.021492 3 N py 86 1.006377 3 N dyz
173 -1.001038 6 N dyz 68 -0.955924 3 N s
Vector 190 Occ=0.000000D+00 E= 5.049911D+00
MO Center= -6.2D-01, -9.3D-02, 1.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.590731 7 N s 68 1.883767 3 N s
78 1.640030 3 N dxz 84 -1.526834 3 N dxz
69 1.459710 3 N px 10 -1.222555 1 C s
12 -0.825199 1 C py 157 0.821976 6 N py
27 -0.679654 1 C dyy 215 0.614060 9 H s
Vector 191 Occ=0.000000D+00 E= 5.074618D+00
MO Center= 6.7D-01, 6.0D-02, 8.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.203819 6 N dxz 171 -1.206143 6 N dxz
184 1.171452 7 N s 194 -1.096443 7 N dxz
200 1.064396 7 N dxz 97 -1.035512 4 C s
10 -0.861110 1 C s 26 0.789117 1 C dxz
80 0.716934 3 N dyz 68 0.697165 3 N s
Vector 192 Occ=0.000000D+00 E= 5.087593D+00
MO Center= 1.4D-01, 4.5D-01, 6.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.832070 3 N s 184 2.850277 7 N s
97 -2.340341 4 C s 157 2.141655 6 N py
188 -2.144813 7 N s 159 1.942540 6 N s
186 1.746243 7 N py 10 -1.586867 1 C s
126 1.542552 5 O s 155 -1.431265 6 N s
Vector 193 Occ=0.000000D+00 E= 5.111838D+00
MO Center= 1.1D-01, -5.0D-01, -1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.696380 3 N s 184 2.306242 7 N s
10 -2.228683 1 C s 155 1.876778 6 N s
188 1.636376 7 N s 97 -1.443384 4 C s
185 -1.427901 7 N px 159 -1.357765 6 N s
215 -1.249264 9 H s 25 -1.048243 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.129914D+00
MO Center= -2.8D-01, -5.4D-01, -1.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.220955 3 N s 69 1.614205 3 N px
184 -1.532101 7 N s 215 1.451544 9 H s
99 1.384368 4 C py 64 -1.230217 3 N s
82 -1.210937 3 N dxx 155 -1.084723 6 N s
6 -1.010477 1 C s 12 -0.888956 1 C py
Vector 195 Occ=0.000000D+00 E= 5.143430D+00
MO Center= 6.0D-01, -5.8D-03, 9.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.308787 6 N s 170 -2.040251 6 N dxy
157 1.610438 6 N py 156 -1.566494 6 N px
93 -1.473233 4 C s 126 1.435737 5 O s
14 -1.405602 1 C s 98 -1.390907 4 C px
101 1.299662 4 C s 68 -1.240219 3 N s
Vector 196 Occ=0.000000D+00 E= 5.206673D+00
MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.488210 5 O pz 121 -1.202751 5 O pz
129 -0.872281 5 O pz 10 0.619694 1 C s
133 0.503084 5 O pz 171 0.482192 6 N dxz
84 -0.477499 3 N dxz 104 -0.469755 4 C pz
78 0.423572 3 N dxz 165 -0.379191 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.236426D+00
MO Center= -8.6D-02, 1.6D-01, 2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.572483 7 N s 83 -2.627371 3 N dxy
99 -2.064654 4 C py 126 1.917515 5 O s
170 -1.852578 6 N dxy 77 1.518911 3 N dxy
12 -1.341560 1 C py 157 1.286440 6 N py
185 -1.258400 7 N px 43 -1.168178 2 O s
Vector 198 Occ=0.000000D+00 E= 5.274451D+00
MO Center= 4.5D-01, -1.3D-01, 1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.459316 6 N s 184 -4.969503 7 N s
159 -3.575613 6 N s 188 2.717003 7 N s
186 -2.515903 7 N py 12 2.158675 1 C py
39 1.640491 2 O s 68 1.619979 3 N s
199 1.521355 7 N dxy 190 1.487503 7 N py
Vector 199 Occ=0.000000D+00 E= 5.293974D+00
MO Center= 6.0D-03, -4.1D-01, 7.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.594846 7 N s 155 -3.904460 6 N s
185 -1.670353 7 N px 11 -1.437587 1 C px
97 1.439855 4 C s 126 1.429556 5 O s
98 1.366062 4 C px 188 1.351800 7 N s
68 1.189166 3 N s 199 -1.175701 7 N dxy
Vector 200 Occ=0.000000D+00 E= 5.320456D+00
MO Center= 9.9D-01, 1.3D-01, 9.4D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.961321 6 N s 101 1.735664 4 C s
188 1.682322 7 N s 99 1.659866 4 C py
11 -1.466526 1 C px 97 1.378630 4 C s
14 -1.313203 1 C s 186 -1.295057 7 N py
93 -1.229944 4 C s 130 -1.179386 5 O s
Vector 201 Occ=0.000000D+00 E= 5.390628D+00
MO Center= -2.3D-01, 1.0D+00, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.424729 7 N s 10 2.230740 1 C s
159 1.878647 6 N s 14 1.736086 1 C s
11 1.491508 1 C px 101 -1.369962 4 C s
70 -1.357781 3 N py 98 -1.236405 4 C px
97 -1.221338 4 C s 83 -1.130580 3 N dxy
Vector 202 Occ=0.000000D+00 E= 5.594987D+00
MO Center= 9.2D-01, -4.3D-01, 1.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.282374 7 N s 155 -3.588386 6 N s
159 3.046108 6 N s 188 -2.781516 7 N s
25 2.186237 1 C dxy 101 -2.060841 4 C s
180 -2.003745 7 N s 97 -1.872593 4 C s
203 -1.564867 7 N dzz 225 1.555593 10 H s
Vector 203 Occ=0.000000D+00 E= 5.730423D+00
MO Center= 2.0D-01, 1.8D-01, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.711779 9 H s 72 2.484318 3 N s
112 -2.018740 4 C dxy 152 1.767206 6 N px
10 -1.716926 1 C s 184 1.693940 7 N s
159 -1.562966 6 N s 225 -1.538669 10 H s
69 1.517919 3 N px 65 1.414195 3 N px
Vector 204 Occ=0.000000D+00 E= 5.790785D+00
MO Center= -7.3D-02, 7.3D-02, -1.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.846726 7 N s 159 -2.450764 6 N s
98 1.810588 4 C px 114 -1.778179 4 C dyy
97 1.659148 4 C s 126 1.635006 5 O s
170 1.559902 6 N dxy 225 -1.545365 10 H s
156 1.523740 6 N px 112 -1.470343 4 C dxy
Vector 205 Occ=0.000000D+00 E= 5.822937D+00
MO Center= 6.9D-02, -1.3D+00, 3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.960000 7 N s 27 -1.419833 1 C dyy
12 -1.207857 1 C py 205 -1.185791 8 H s
11 -1.175242 1 C px 159 -1.163764 6 N s
153 1.056307 6 N py 36 -1.044144 2 O px
25 -0.997117 1 C dxy 182 0.950754 7 N py
Vector 206 Occ=0.000000D+00 E= 5.903992D+00
MO Center= -2.0D-01, -1.4D-01, -5.2D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.301105 6 N s 112 2.271767 4 C dxy
184 -2.063951 7 N s 11 1.569915 1 C px
7 1.473037 1 C px 25 1.466430 1 C dxy
188 -1.372196 7 N s 82 1.291466 3 N dxx
27 -1.273941 1 C dyy 114 -1.203909 4 C dyy
Vector 207 Occ=0.000000D+00 E= 5.984745D+00
MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.656677 3 N s 225 3.224891 10 H s
155 -2.847230 6 N s 215 -2.762342 9 H s
170 -2.382532 6 N dxy 82 1.697773 3 N dxx
159 1.559413 6 N s 156 -1.520928 6 N px
226 1.496051 10 H s 160 -1.453262 6 N px
Vector 208 Occ=0.000000D+00 E= 6.265718D+00
MO Center= -2.9D-01, -1.7D+00, -1.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.282604 3 N s 155 2.033564 6 N s
27 -1.863276 1 C dyy 8 1.524748 1 C py
37 1.522198 2 O py 25 -1.300136 1 C dxy
36 1.305321 2 O px 7 1.082625 1 C px
170 1.072094 6 N dxy 114 -0.994622 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.600883D+00
MO Center= -3.7D-01, 1.7D+00, -2.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.330769 4 C dyy 95 2.825720 4 C py
124 2.353545 5 O py 112 -2.308752 4 C dxy
93 2.176756 4 C s 126 -1.725623 5 O s
143 -1.660882 5 O dyy 155 -1.541318 6 N s
128 1.467792 5 O py 159 1.286417 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843164D+00
MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.868540 5 O dxz 142 -0.977553 5 O dxz
138 0.594171 5 O dyz 113 0.500713 4 C dxz
144 -0.310950 5 O dyz 86 0.225198 3 N dyz
171 0.169964 6 N dxz 173 -0.167750 6 N dyz
158 -0.148325 6 N pz 115 0.143888 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.904288D+00
MO Center= -4.9D-01, 1.7D+00, -3.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.187684 4 C dyy 112 1.181205 4 C dxy
126 1.001883 5 O s 139 -0.850808 5 O dzz
134 0.831680 5 O dxx 95 -0.813729 4 C py
159 -0.792920 6 N s 188 0.785798 7 N s
99 -0.779597 4 C py 93 -0.651761 4 C s
Vector 212 Occ=0.000000D+00 E= 6.923099D+00
MO Center= -4.6D-01, -1.7D+00, -4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.019362 1 C dxy 47 -0.803079 2 O dxx
52 0.802436 2 O dzz 49 -0.765333 2 O dxz
24 -0.712008 1 C dxx 27 0.606821 1 C dyy
184 -0.605736 7 N s 58 -0.578372 2 O dzz
85 0.576368 3 N dyy 70 -0.563635 3 N py
Vector 213 Occ=0.000000D+00 E= 6.967527D+00
MO Center= -4.7D-01, -2.2D+00, -5.3D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.929910 2 O dyz 184 -1.485153 7 N s
57 -1.336036 2 O dyz 68 0.821465 3 N s
11 0.708352 1 C px 28 -0.660056 1 C dyz
97 -0.521534 4 C s 42 -0.484099 2 O pz
27 0.423909 1 C dyy 39 -0.402672 2 O s
Vector 214 Occ=0.000000D+00 E= 7.086297D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.912294 5 O dyz 144 -1.424305 5 O dyz
115 -0.998274 4 C dyz 136 -0.596195 5 O dxz
129 0.540721 5 O pz 142 0.445840 5 O dxz
113 0.360927 4 C dxz 84 -0.294352 3 N dxz
171 0.260255 6 N dxz 215 0.245392 9 H s
Vector 215 Occ=0.000000D+00 E= 7.134917D+00
MO Center= -4.7D-01, -2.3D+00, -4.9D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.202311 2 O s 25 -1.667178 1 C dxy
205 -1.412535 8 H s 49 1.357167 2 O dxz
24 -1.252915 1 C dxx 40 -1.225542 2 O px
48 1.138517 2 O dxy 55 -1.008180 2 O dxz
41 0.990141 2 O py 54 -0.982624 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.277434D+00
MO Center= -4.8D-01, -3.5D-01, -3.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.467349 5 O s 39 3.416466 2 O s
114 -1.644511 4 C dyy 128 -1.622656 5 O py
27 -1.488410 1 C dyy 159 -1.371511 6 N s
111 -1.238468 4 C dxx 41 1.231596 2 O py
48 -1.220738 2 O dxy 54 1.226275 2 O dxy
Vector 217 Occ=0.000000D+00 E= 7.306705D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.353034 4 C dxy 135 -1.701337 5 O dxy
141 1.632615 5 O dxy 184 -1.106146 7 N s
127 -1.064629 5 O px 159 0.961821 6 N s
114 0.910137 4 C dyy 111 -0.688102 4 C dxx
64 -0.661241 3 N s 151 0.624806 6 N s
Vector 218 Occ=0.000000D+00 E= 7.369558D+00
MO Center= -4.9D-01, 2.9D-03, -3.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.590656 5 O s 39 -4.747068 2 O s
99 -2.753353 4 C py 128 -2.316310 5 O py
184 2.224540 7 N s 114 -2.159946 4 C dyy
12 -1.927517 1 C py 159 -1.809595 6 N s
27 1.644869 1 C dyy 111 -1.650195 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.420850D+00
MO Center= -4.7D-01, -1.9D+00, -5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.128357 5 O s 39 -2.834496 2 O s
12 -2.699635 1 C py 41 -2.238233 2 O py
27 1.499262 1 C dyy 99 -1.440374 4 C py
114 -1.433877 4 C dyy 40 -1.378037 2 O px
205 -1.328156 8 H s 128 -1.303835 5 O py
Vector 220 Occ=0.000000D+00 E= 8.782519D+00
MO Center= -5.5D-02, -8.4D-01, 6.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.031346 1 C s 6 5.511330 1 C s
97 3.453080 4 C s 18 -3.078444 1 C dxx
23 -3.081456 1 C dzz 21 -3.048612 1 C dyy
27 -3.013183 1 C dyy 24 -2.957779 1 C dxx
29 -2.899237 1 C dzz 72 -2.108328 3 N s
Vector 221 Occ=0.000000D+00 E= 8.871953D+00
MO Center= -1.3D-01, 1.0D+00, -6.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.039623 4 C s 93 5.438954 4 C s
159 -3.781634 6 N s 114 -3.194421 4 C dyy
188 3.165449 7 N s 108 -3.051856 4 C dyy
110 -3.015619 4 C dzz 105 -2.989301 4 C dxx
116 -2.841604 4 C dzz 111 -2.817058 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273176D+01
MO Center= 1.1D+00, -1.0D-01, 1.6D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.996532 7 N s 155 -6.052733 6 N s
188 -4.984988 7 N s 180 4.745150 7 N s
159 4.375053 6 N s 151 -3.951949 6 N s
14 2.772981 1 C s 101 -2.490359 4 C s
192 -2.426263 7 N dxx 197 -2.435158 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.280156D+01
MO Center= -8.7D-01, 2.3D-02, 2.4D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.753419 3 N s 64 6.444012 3 N s
81 -3.267871 3 N dzz 79 -3.226701 3 N dyy
76 -3.201884 3 N dxx 82 -2.991099 3 N dxx
85 -2.923528 3 N dyy 87 -2.810137 3 N dzz
72 -1.941191 3 N s 60 -1.882039 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287390D+01
MO Center= 1.2D+00, 7.2D-02, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.183223 6 N s 155 4.973342 6 N s
180 4.759443 7 N s 184 4.105845 7 N s
166 -2.505367 6 N dyy 168 -2.462261 6 N dzz
163 -2.423228 6 N dxx 195 -2.207327 7 N dyy
172 -2.133663 6 N dyy 197 -2.133319 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.766706D+01
MO Center= -4.7D-01, -1.9D+00, -5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.304329 2 O s 39 6.147729 2 O s
50 -3.168452 2 O dyy 47 -3.149198 2 O dxx
52 -3.162406 2 O dzz 53 -2.650241 2 O dxx
56 -2.647399 2 O dyy 58 -2.641097 2 O dzz
122 2.491328 5 O s 43 -2.342859 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777813D+01
MO Center= -5.0D-01, 1.9D+00, -3.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.959229 5 O s 122 7.067722 5 O s
137 -3.172787 5 O dyy 134 -3.154594 5 O dxx
139 -3.160137 5 O dzz 39 -2.812107 2 O s
99 -2.793493 4 C py 140 -2.793895 5 O dxx
145 -2.791435 5 O dzz 143 -2.657409 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.577156D+01
MO Center= -1.1D-01, 9.1D-01, -3.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.789459 4 C s 93 4.854842 4 C s
159 -4.444767 6 N s 89 -4.310154 4 C s
188 3.769983 7 N s 111 -3.213180 4 C dxx
114 -3.191629 4 C dyy 116 -3.194417 4 C dzz
10 -3.158685 1 C s 110 -2.719564 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.582812D+01
MO Center= -5.8D-02, -7.6D-01, 6.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.139710 1 C s 97 5.111263 4 C s
6 4.985327 1 C s 2 -4.318974 1 C s
29 -3.198096 1 C dzz 27 -3.059225 1 C dyy
24 -3.009042 1 C dxx 23 -2.725080 1 C dzz
18 -2.618712 1 C dxx 21 -2.597015 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.022717D+01
MO Center= 8.2D-01, -2.7D-01, 1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.627034 7 N s 180 4.133273 7 N s
188 -3.616227 7 N s 176 -3.421635 7 N s
68 3.209427 3 N s 155 3.082289 6 N s
151 2.680548 6 N s 147 -2.138408 6 N s
201 -2.110759 7 N dyy 203 -2.053233 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.120609D+01
MO Center= 9.3D-01, 6.5D-02, 1.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.218338 6 N s 184 -7.126350 7 N s
188 5.649220 7 N s 159 -4.943799 6 N s
68 3.751906 3 N s 147 -3.203767 6 N s
151 3.092391 6 N s 101 3.076085 4 C s
14 -2.879146 1 C s 180 -2.875893 7 N s
Vector 231 Occ=0.000000D+00 E= 5.128886D+01
MO Center= -3.3D-01, 1.9D-01, 2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.179956 3 N s 155 -4.228973 6 N s
64 4.134029 3 N s 60 -3.833339 3 N s
159 3.038577 6 N s 82 -2.849985 3 N dxx
72 -2.758741 3 N s 85 -2.685966 3 N dyy
151 -2.571542 6 N s 87 -2.532757 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.703681D+01
MO Center= -4.8D-01, 1.4D-01, -4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.340634 5 O s 39 4.027770 2 O s
122 3.708672 5 O s 35 3.663681 2 O s
118 -3.147921 5 O s 31 -2.988909 2 O s
117 1.970658 5 O s 30 1.869308 2 O s
140 -1.846863 5 O dxx 145 -1.851859 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.736757D+01
MO Center= -4.8D-01, -1.1D-01, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.138453 5 O s 39 -5.349558 2 O s
35 -3.722665 2 O s 122 3.385528 5 O s
31 3.172520 2 O s 118 -3.002807 5 O s
184 2.654833 7 N s 99 -2.449420 4 C py
155 -2.285797 6 N s 30 -1.976187 2 O s
center of mass
--------------
x = 0.02158234 y = 0.02100838 z = -0.00673654
moments of inertia (a.u.)
------------------
803.327515409615 -7.123067478519 -2.134622966378
-7.123067478519 237.270821998549 2.804790524279
-2.134622966378 2.804790524279 1038.407817815989
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.813476 -0.393652 -0.393652 -0.026173
1 0 1 0 -0.919717 -0.436142 -0.436142 -0.047433
1 0 0 1 0.242463 0.149542 0.149542 -0.056621
2 2 0 0 -23.584379 -78.975323 -78.975323 134.366268
2 1 1 0 8.181758 -2.521244 -2.521244 13.224246
2 1 0 1 -0.658177 -0.605769 -0.605769 0.553362
2 0 2 0 -36.515771 -225.380771 -225.380771 414.245772
2 0 1 1 -1.610106 0.881981 0.881981 -3.374067
2 0 0 2 -29.668657 -15.314687 -15.314687 0.960718
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.097490 -1.975281 0.013381 -0.000170 0.000366 0.000155
2 O -0.891605 -4.373534 -0.097377 0.000465 -0.000139 0.000550
3 N -1.706844 0.060075 0.037508 0.000334 -0.000672 0.000120
4 C -0.226962 2.262970 -0.013230 0.000473 -0.000048 -0.000061
5 O -0.936084 4.428906 -0.062299 -0.000010 -0.000032 0.000089
6 N 2.155629 1.277719 0.012185 -0.000191 0.000639 -0.000185
7 N 2.233305 -1.335163 0.042736 -0.000676 -0.000179 -0.000204
8 H -2.419090 -4.585031 0.861555 -0.000300 0.000166 -0.000539
9 H -3.576022 0.068399 -0.292778 0.000024 -0.000005 0.000043
10 H 3.762531 2.281685 0.004101 0.000052 -0.000096 0.000032
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.26 |
----------------------------------------
| WALL | 0.01 | 14.28 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 2 -392.70073293 -1.5D-05 0.00055 0.00016 0.00202 0.00531 260.7
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 1.33815 -0.00008
2 Stretch 1 3 1.37314 -0.00055
3 Stretch 1 7 1.27917 -0.00038
4 Stretch 2 8 0.96093 -0.00005
5 Stretch 3 4 1.40460 0.00026
6 Stretch 3 9 1.00446 -0.00003
7 Stretch 4 5 1.20631 -0.00003
8 Stretch 4 6 1.36443 -0.00054
9 Stretch 6 7 1.38338 0.00017
10 Stretch 6 10 1.00267 -0.00001
11 Bend 1 2 8 110.57839 -0.00002
12 Bend 1 3 4 107.75900 0.00007
13 Bend 1 3 9 127.77509 -0.00003
14 Bend 1 7 6 103.64365 0.00017
15 Bend 2 1 3 123.33591 0.00002
16 Bend 2 1 7 123.67482 -0.00004
17 Bend 3 1 7 112.96670 0.00002
18 Bend 3 4 5 127.99028 0.00002
19 Bend 3 4 6 101.41298 -0.00006
20 Bend 4 3 9 122.82416 -0.00004
21 Bend 4 6 7 114.17315 -0.00020
22 Bend 4 6 10 125.53210 0.00015
23 Bend 5 4 6 130.59667 0.00004
24 Bend 7 6 10 120.29438 0.00004
25 Torsion 1 3 4 5 178.37997 0.00003
26 Torsion 1 3 4 6 -1.70781 0.00002
27 Torsion 1 7 6 4 0.56012 0.00002
28 Torsion 1 7 6 10 -179.22945 -0.00002
29 Torsion 2 1 3 4 -176.02476 0.00002
30 Torsion 2 1 3 9 -10.48707 0.00004
31 Torsion 2 1 7 6 176.58899 -0.00004
32 Torsion 3 1 2 8 -36.53988 0.00027
33 Torsion 3 1 7 6 -1.73162 -0.00001
34 Torsion 3 4 6 7 0.75101 -0.00003
35 Torsion 3 4 6 10 -179.47226 0.00001
36 Torsion 4 3 1 7 2.30242 -0.00001
37 Torsion 5 4 3 9 11.96619 0.00001
38 Torsion 5 4 6 7 -179.34011 -0.00004
39 Torsion 5 4 6 10 0.43663 -0.00000
40 Torsion 6 4 3 9 -168.12160 0.00000
41 Torsion 7 1 2 8 145.31097 0.00031
42 Torsion 7 1 3 9 167.84010 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 262.0
Time prior to 1st pass: 262.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7007305091 -6.95D+02 3.87D-05 8.29D-05 269.2
d= 0,ls=0.0,diis 2 -392.7007422905 -1.18D-05 9.49D-06 3.02D-06 276.6
d= 0,ls=0.0,diis 3 -392.7007426832 -3.93D-07 3.81D-06 2.59D-06 283.8
Total DFT energy = -392.700742683160
One electron energy = -1133.913496845679
Coulomb energy = 488.603681955078
Exchange-Corr. energy = -49.819798207269
Nuclear repulsion energy = 302.428870414709
Numeric. integr. density = 51.999999595023
Total iterative time = 21.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970265D+01
MO Center= -4.7D-01, -2.3D+00, -5.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553966 2 O s 31 0.464509 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960440D+01
MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553954 5 O s 118 0.464626 5 O s
126 0.029041 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482534D+01
MO Center= 1.1D+00, 6.8D-01, 7.2D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560352 6 N s 147 0.458803 6 N s
155 0.039316 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482259D+01
MO Center= -9.0D-01, 3.3D-02, 1.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560342 3 N s 60 0.458803 3 N s
68 0.038325 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479321D+01
MO Center= 1.2D+00, -7.1D-01, 2.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560364 7 N s 176 0.458778 7 N s
184 0.041420 7 N s 188 -0.030776 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069432D+01
MO Center= -5.2D-02, -1.0D+00, 5.4D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453238 1 C s
10 0.067846 1 C s 6 0.028065 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069260D+01
MO Center= -1.2D-01, 1.2D+00, -6.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566493 4 C s 89 0.453288 4 C s
97 0.068836 4 C s 93 0.026680 4 C s
Vector 8 Occ=2.000000D+00 E=-1.257680D+00
MO Center= -2.5D-01, -1.3D+00, 1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391672 2 O s 39 0.242536 2 O s
6 0.209332 1 C s 64 0.161910 3 N s
180 0.147636 7 N s 151 0.139617 6 N s
31 -0.133932 2 O s 93 0.102918 4 C s
10 0.096078 1 C s 2 -0.087512 1 C s
Vector 9 Occ=2.000000D+00 E=-1.210686D+00
MO Center= -7.5D-02, 1.2D-02, 6.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.291340 2 O s 151 -0.227000 6 N s
122 -0.221973 5 O s 39 0.212134 2 O s
93 -0.203984 4 C s 126 -0.171753 5 O s
64 -0.152114 3 N s 180 -0.126658 7 N s
31 -0.099682 2 O s 97 -0.097337 4 C s
Vector 10 Occ=2.000000D+00 E=-1.149966D+00
MO Center= -4.4D-02, 1.1D+00, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.396158 5 O s 126 0.264164 5 O s
180 -0.201178 7 N s 151 -0.166516 6 N s
118 -0.136399 5 O s 35 0.122831 2 O s
93 0.116621 4 C s 95 0.109181 4 C py
91 0.092847 4 C py 117 -0.088026 5 O s
Vector 11 Occ=2.000000D+00 E=-1.047695D+00
MO Center= -2.6D-01, 7.8D-02, -5.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425215 3 N s 151 -0.229442 6 N s
68 0.176910 3 N s 180 -0.170519 7 N s
60 -0.145793 3 N s 155 -0.126025 6 N s
59 -0.093934 3 N s 184 -0.084333 7 N s
147 0.081181 6 N s 122 -0.078761 5 O s
Vector 12 Occ=2.000000D+00 E=-9.447830D-01
MO Center= 6.2D-01, -1.8D-02, 1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.299745 6 N s 180 -0.290674 7 N s
6 -0.221473 1 C s 155 0.146904 6 N s
122 -0.137441 5 O s 93 0.134317 4 C s
184 -0.128472 7 N s 147 -0.101277 6 N s
176 0.097879 7 N s 7 -0.096964 1 C px
Vector 13 Occ=2.000000D+00 E=-7.676366D-01
MO Center= 1.4D-01, 3.5D-01, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.269903 4 C s 152 -0.200428 6 N px
65 0.167246 3 N px 215 -0.148230 9 H s
148 -0.137377 6 N px 225 -0.132302 10 H s
61 0.116666 3 N px 64 -0.112908 3 N s
68 -0.106301 3 N s 214 -0.106602 9 H s
Vector 14 Occ=2.000000D+00 E=-7.508741D-01
MO Center= -1.8D-01, -9.4D-01, 2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266498 1 C s 37 0.177831 2 O py
180 -0.168154 7 N s 66 -0.140273 3 N py
36 0.137280 2 O px 153 0.135578 6 N py
205 -0.121919 8 H s 33 0.120108 2 O py
41 0.118580 2 O py 94 0.102107 4 C px
Vector 15 Occ=2.000000D+00 E=-6.998853D-01
MO Center= -5.4D-01, -6.4D-01, 7.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.203093 3 N py 8 -0.180385 1 C py
36 0.174231 2 O px 62 0.133696 3 N py
93 0.132917 4 C s 65 -0.131370 3 N px
4 -0.119919 1 C py 7 0.118469 1 C px
32 0.117843 2 O px 70 0.117562 3 N py
Vector 16 Occ=2.000000D+00 E=-6.165362D-01
MO Center= 4.5D-03, -2.8D-01, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.171388 6 N py 65 0.160697 3 N px
182 0.151919 7 N py 94 -0.138461 4 C px
7 -0.136383 1 C px 215 -0.132837 9 H s
181 0.112886 7 N px 149 -0.112026 6 N py
38 -0.111282 2 O pz 61 0.108197 3 N px
Vector 17 Occ=2.000000D+00 E=-6.022896D-01
MO Center= 1.2D-01, 1.1D-01, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.160183 6 N px 9 0.138443 1 C pz
67 0.137025 3 N pz 225 0.128585 10 H s
94 -0.127699 4 C px 38 0.116757 2 O pz
215 -0.117235 9 H s 65 0.114046 3 N px
96 0.108189 4 C pz 148 0.108405 6 N px
Vector 18 Occ=2.000000D+00 E=-5.837448D-01
MO Center= 4.3D-01, -2.1D-02, -1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.166067 10 H s 152 0.163896 6 N px
153 0.140481 6 N py 37 -0.133469 2 O py
65 0.119621 3 N px 8 0.115190 1 C py
182 -0.113435 7 N py 148 0.110887 6 N px
224 0.111097 10 H s 154 -0.101808 6 N pz
Vector 19 Occ=2.000000D+00 E=-5.441638D-01
MO Center= -3.5D-01, 1.4D-01, -4.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.232644 5 O s 124 0.214134 5 O py
39 0.190636 2 O s 93 -0.182550 4 C s
122 0.181195 5 O s 37 -0.176816 2 O py
120 0.150793 5 O py 41 -0.141725 2 O py
35 0.136831 2 O s 128 0.136375 5 O py
Vector 20 Occ=2.000000D+00 E=-5.233933D-01
MO Center= -3.8D-01, 4.9D-01, -8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.209715 2 O pz 124 0.203445 5 O py
126 0.202809 5 O s 42 0.169140 2 O pz
95 -0.162875 4 C py 122 0.162594 5 O s
120 0.144521 5 O py 34 0.141278 2 O pz
128 0.131424 5 O py 39 -0.124794 2 O s
Vector 21 Occ=2.000000D+00 E=-4.865513D-01
MO Center= -3.0D-01, -9.9D-01, 2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.251451 2 O px 40 0.208104 2 O px
32 0.169968 2 O px 37 -0.164419 2 O py
41 -0.154326 2 O py 38 0.136530 2 O pz
42 0.131766 2 O pz 96 -0.113206 4 C pz
33 -0.111834 2 O py 125 -0.112344 5 O pz
Vector 22 Occ=2.000000D+00 E=-4.321018D-01
MO Center= 2.4D-01, 3.4D-01, -9.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.227733 5 O pz 183 -0.216726 7 N pz
129 0.193384 5 O pz 154 -0.177777 6 N pz
187 -0.175586 7 N pz 38 0.152350 2 O pz
121 0.152464 5 O pz 158 -0.149661 6 N pz
179 -0.140032 7 N pz 42 0.135516 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.230588D-01
MO Center= 8.9D-01, -1.6D-01, 7.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.270123 7 N px 180 0.253942 7 N s
185 0.230636 7 N px 184 0.215440 7 N s
177 0.189209 7 N px 123 0.141851 5 O px
182 -0.140782 7 N py 6 -0.136905 1 C s
151 -0.126369 6 N s 127 0.121014 5 O px
Vector 24 Occ=2.000000D+00 E=-3.990526D-01
MO Center= -3.6D-01, 5.6D-03, 1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.319305 3 N pz 71 0.292211 3 N pz
63 0.206203 3 N pz 154 -0.185511 6 N pz
158 -0.168434 6 N pz 38 -0.153500 2 O pz
42 -0.136358 2 O pz 125 -0.123462 5 O pz
150 -0.118971 6 N pz 129 -0.106643 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.568582D-01
MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.349062 5 O px 127 0.317676 5 O px
119 0.236580 5 O px 184 -0.175386 7 N s
66 0.137497 3 N py 159 -0.133109 6 N s
112 0.130863 4 C dxy 181 -0.114036 7 N px
124 0.103728 5 O py 182 0.101720 7 N py
Vector 26 Occ=2.000000D+00 E=-2.936313D-01
MO Center= 3.7D-01, 3.0D-01, 3.4D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.243677 6 N pz 154 0.236710 6 N pz
183 -0.224014 7 N pz 125 -0.220637 5 O pz
187 -0.217678 7 N pz 129 -0.205148 5 O pz
9 -0.179781 1 C pz 13 -0.163675 1 C pz
150 0.154276 6 N pz 121 -0.148197 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.520125D-02
MO Center= -2.3D+00, -1.9D+00, 5.1D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.398611 8 H s 188 -1.206167 7 N s
217 1.121103 9 H s 101 -0.717242 4 C s
16 0.689413 1 C py 15 0.523339 1 C px
206 0.351111 8 H s 73 0.297045 3 N px
72 -0.284732 3 N s 103 0.274308 4 C py
Vector 28 Occ=0.000000D+00 E= 6.632597D-03
MO Center= 1.2D+00, 8.0D-01, -6.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 2.001254 10 H s 188 -1.459535 7 N s
207 -1.187269 8 H s 14 1.100485 1 C s
160 -1.031742 6 N px 72 -1.021524 3 N s
217 0.936956 9 H s 161 -0.835086 6 N py
226 0.715743 10 H s 101 -0.567543 4 C s
Vector 29 Occ=0.000000D+00 E= 1.417329D-02
MO Center= -8.9D-01, -2.1D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.715737 9 H s 227 -1.596996 10 H s
73 1.559232 3 N px 14 -1.488487 1 C s
207 -1.283175 8 H s 188 1.251453 7 N s
160 1.173995 6 N px 216 0.828354 9 H s
10 -0.758272 1 C s 102 0.689890 4 C px
Vector 30 Occ=0.000000D+00 E= 3.950728D-02
MO Center= -3.8D-01, -4.7D-01, 2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.283877 1 C s 16 1.977900 1 C py
17 1.455250 1 C pz 72 -1.275808 3 N s
73 -0.990912 3 N px 101 -0.944163 4 C s
104 0.914298 4 C pz 103 0.904925 4 C py
97 0.858353 4 C s 159 0.783568 6 N s
Vector 31 Occ=0.000000D+00 E= 4.477081D-02
MO Center= 2.4D-01, -4.9D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.269796 1 C s 101 4.903001 4 C s
72 -2.927533 3 N s 159 -2.077299 6 N s
188 -2.032492 7 N s 10 1.858962 1 C s
227 -1.476584 10 H s 97 1.275766 4 C s
130 -1.188164 5 O s 43 -1.133026 2 O s
Vector 32 Occ=0.000000D+00 E= 5.963370D-02
MO Center= 6.2D-01, 4.3D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.402700 1 C px 16 -2.276675 1 C py
103 -2.079041 4 C py 130 2.089037 5 O s
14 -1.899693 1 C s 72 1.741824 3 N s
217 1.640882 9 H s 101 -1.618381 4 C s
188 -1.521615 7 N s 97 -1.330263 4 C s
Vector 33 Occ=0.000000D+00 E= 6.556920D-02
MO Center= -2.8D-01, -6.8D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.751486 1 C px 72 3.705521 3 N s
14 -2.887436 1 C s 102 -1.683814 4 C px
207 1.282613 8 H s 190 1.150312 7 N py
43 1.130160 2 O s 130 -1.111394 5 O s
101 -1.080345 4 C s 74 -1.037824 3 N py
Vector 34 Occ=0.000000D+00 E= 6.628193D-02
MO Center= -5.4D-01, -3.4D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.798242 3 N s 14 -2.963031 1 C s
15 2.352313 1 C px 130 -2.101558 5 O s
103 1.902621 4 C py 207 1.638310 8 H s
73 1.167291 3 N px 10 -1.100278 1 C s
102 -0.965314 4 C px 99 0.926151 4 C py
Vector 35 Occ=0.000000D+00 E= 8.027898D-02
MO Center= -2.4D-01, 3.2D-01, -2.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.192613 1 C py 104 -1.683138 4 C pz
17 1.668454 1 C pz 72 -1.455370 3 N s
43 1.366293 2 O s 14 1.351486 1 C s
101 -1.103780 4 C s 188 -0.872420 7 N s
207 0.838482 8 H s 160 0.613729 6 N px
Vector 36 Occ=0.000000D+00 E= 8.367463D-02
MO Center= -2.2D-01, 8.2D-01, -3.6D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.325160 4 C s 159 -2.647757 6 N s
188 2.198563 7 N s 16 -2.021596 1 C py
14 -1.963503 1 C s 102 1.881581 4 C px
104 1.699253 4 C pz 15 -1.303615 1 C px
206 -0.729738 8 H s 162 -0.712960 6 N pz
Vector 37 Occ=0.000000D+00 E= 9.255177D-02
MO Center= -5.5D-01, -6.8D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.542565 1 C s 101 -4.796128 4 C s
159 4.588295 6 N s 207 -3.572565 8 H s
103 3.415016 4 C py 16 -3.301261 1 C py
43 -3.296044 2 O s 72 2.553092 3 N s
160 -2.548788 6 N px 15 -2.233668 1 C px
Vector 38 Occ=0.000000D+00 E= 1.040736D-01
MO Center= -4.8D-01, 9.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.249844 4 C px 159 -7.176144 6 N s
72 5.535250 3 N s 217 3.981580 9 H s
14 -3.200564 1 C s 15 2.970091 1 C px
227 -2.748490 10 H s 101 2.330251 4 C s
43 1.540314 2 O s 188 -1.066443 7 N s
Vector 39 Occ=0.000000D+00 E= 1.142112D-01
MO Center= 4.2D-01, -1.1D-01, -3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.270329 4 C s 14 -18.331698 1 C s
188 18.176807 7 N s 159 -14.684260 6 N s
16 -10.440573 1 C py 103 -8.607911 4 C py
161 4.419679 6 N py 190 3.945902 7 N py
189 -2.347895 7 N px 15 -2.253354 1 C px
Vector 40 Occ=0.000000D+00 E= 1.272781D-01
MO Center= -6.5D-01, -4.0D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.316166 4 C s 14 -7.297035 1 C s
73 -4.283637 3 N px 97 2.592417 4 C s
15 2.559248 1 C px 74 -2.509417 3 N py
103 -2.343801 4 C py 10 1.910232 1 C s
217 -1.780156 9 H s 159 -1.493039 6 N s
Vector 41 Occ=0.000000D+00 E= 1.391052D-01
MO Center= 1.5D-01, -1.7D-02, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.400110 7 N s 159 -5.715764 6 N s
101 -5.046934 4 C s 14 4.658872 1 C s
161 3.610597 6 N py 190 2.535709 7 N py
74 2.191294 3 N py 73 1.745865 3 N px
217 1.425064 9 H s 10 -1.291431 1 C s
Vector 42 Occ=0.000000D+00 E= 1.430761D-01
MO Center= -9.1D-01, 2.3D-01, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.484721 1 C s 101 -10.159395 4 C s
16 5.196743 1 C py 103 3.988685 4 C py
217 -3.419885 9 H s 73 -3.014267 3 N px
159 2.793120 6 N s 74 2.316647 3 N py
10 2.119960 1 C s 155 -1.573796 6 N s
Vector 43 Occ=0.000000D+00 E= 1.508875D-01
MO Center= 1.7D+00, 1.1D+00, 5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.531195 6 N px 73 4.529247 3 N px
227 -4.262338 10 H s 72 4.004058 3 N s
226 -2.678642 10 H s 97 2.356974 4 C s
217 2.220392 9 H s 161 2.125307 6 N py
216 1.695059 9 H s 10 -1.350058 1 C s
Vector 44 Occ=0.000000D+00 E= 1.771109D-01
MO Center= -1.9D-01, -6.2D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.554051 4 C s 188 -7.108857 7 N s
159 4.607722 6 N s 161 -3.861809 6 N py
15 -3.455544 1 C px 190 -2.921979 7 N py
16 -2.848115 1 C py 72 -2.622588 3 N s
14 -2.201131 1 C s 206 -2.095152 8 H s
Vector 45 Occ=0.000000D+00 E= 1.889394D-01
MO Center= 5.0D-01, -3.5D-01, -3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.156199 4 C s 159 -3.015060 6 N s
189 2.270442 7 N px 206 2.249702 8 H s
160 -2.170027 6 N px 43 -2.077145 2 O s
103 -2.020195 4 C py 161 1.929395 6 N py
72 -1.788663 3 N s 97 -1.604182 4 C s
Vector 46 Occ=0.000000D+00 E= 1.957412D-01
MO Center= 8.3D-02, -7.1D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.613961 4 C s 10 4.580586 1 C s
14 3.573227 1 C s 74 3.025812 3 N py
97 -2.889924 4 C s 159 2.771781 6 N s
15 -2.615353 1 C px 102 2.190010 4 C px
207 -1.831844 8 H s 72 1.811545 3 N s
Vector 47 Occ=0.000000D+00 E= 1.997540D-01
MO Center= 4.5D-01, 6.4D-02, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.551752 3 N s 97 -5.280300 4 C s
101 -4.114162 4 C s 159 3.281653 6 N s
73 2.243478 3 N px 189 2.085393 7 N px
14 -1.667786 1 C s 188 -1.669778 7 N s
75 -1.578226 3 N pz 160 -1.514081 6 N px
Vector 48 Occ=0.000000D+00 E= 2.083658D-01
MO Center= -4.5D-01, -5.8D-01, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.275981 3 N s 101 -7.866846 4 C s
159 6.564610 6 N s 14 -5.281381 1 C s
10 -4.281557 1 C s 97 -2.755407 4 C s
207 2.422140 8 H s 15 2.386307 1 C px
216 -2.344756 9 H s 16 1.887796 1 C py
Vector 49 Occ=0.000000D+00 E= 2.204839D-01
MO Center= 6.2D-01, -2.6D-01, 1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.578929 1 C px 102 -3.521192 4 C px
161 3.229470 6 N py 72 -3.106020 3 N s
74 -2.872227 3 N py 159 2.693357 6 N s
191 2.249787 7 N pz 73 -1.992503 3 N px
16 1.781469 1 C py 188 1.788996 7 N s
Vector 50 Occ=0.000000D+00 E= 2.287591D-01
MO Center= 3.3D-01, -6.1D-01, 8.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.682561 1 C s 16 4.941407 1 C py
190 -4.360397 7 N py 74 4.042524 3 N py
101 -3.835635 4 C s 72 -2.924260 3 N s
160 2.517099 6 N px 10 2.379435 1 C s
15 -2.378864 1 C px 159 2.054717 6 N s
Vector 51 Occ=0.000000D+00 E= 2.483377D-01
MO Center= 5.5D-02, -6.6D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.287494 6 N s 15 -3.696459 1 C px
190 -3.490596 7 N py 73 3.351379 3 N px
97 -3.336590 4 C s 188 -3.118014 7 N s
216 2.881622 9 H s 16 -2.817762 1 C py
14 -2.759318 1 C s 10 -2.386210 1 C s
Vector 52 Occ=0.000000D+00 E= 2.499216D-01
MO Center= -1.4D-01, -1.3D+00, 4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.337903 1 C s 16 4.537521 1 C py
10 3.977264 1 C s 159 -3.838634 6 N s
101 -3.266383 4 C s 161 3.160289 6 N py
97 2.612738 4 C s 15 2.542215 1 C px
45 -2.415199 2 O py 73 -2.241838 3 N px
Vector 53 Occ=0.000000D+00 E= 2.647470D-01
MO Center= -2.0D-01, 5.0D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.393085 6 N s 73 -7.034066 3 N px
216 -5.615755 9 H s 188 -5.578917 7 N s
14 5.368013 1 C s 226 -4.930217 10 H s
10 4.294479 1 C s 97 4.028352 4 C s
160 2.728496 6 N px 217 -2.586154 9 H s
Vector 54 Occ=0.000000D+00 E= 2.687754D-01
MO Center= 2.9D-01, -1.1D+00, -9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.638588 6 N s 72 -7.326255 3 N s
206 -5.711504 8 H s 43 5.043239 2 O s
190 -4.623680 7 N py 44 -3.196436 2 O px
188 -2.601688 7 N s 102 -2.569025 4 C px
46 2.480425 2 O pz 216 2.100673 9 H s
Vector 55 Occ=0.000000D+00 E= 2.731021D-01
MO Center= 1.0D-02, -5.4D-01, -9.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.116613 6 N s 188 -5.777168 7 N s
190 -5.342683 7 N py 43 -4.515473 2 O s
161 -4.005475 6 N py 72 3.634208 3 N s
45 -2.609684 2 O py 216 -2.338694 9 H s
97 2.322157 4 C s 16 2.208620 1 C py
Vector 56 Occ=0.000000D+00 E= 2.853874D-01
MO Center= -1.8D-01, -3.4D-01, 2.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.761740 4 C s 159 -11.518332 6 N s
188 9.428249 7 N s 14 -8.555054 1 C s
72 -5.425079 3 N s 160 3.262320 6 N px
97 3.220185 4 C s 74 -3.142812 3 N py
43 2.741277 2 O s 103 -2.422528 4 C py
Vector 57 Occ=0.000000D+00 E= 2.897759D-01
MO Center= -2.6D-01, 1.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.426371 7 N s 159 16.809952 6 N s
72 -10.475893 3 N s 14 10.060670 1 C s
101 -6.776559 4 C s 190 -6.756284 7 N py
16 4.566899 1 C py 216 4.386886 9 H s
161 -4.278909 6 N py 10 4.227258 1 C s
Vector 58 Occ=0.000000D+00 E= 2.968439D-01
MO Center= 6.2D-01, 6.1D-02, -8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.019844 7 N s 159 -12.327802 6 N s
161 11.539071 6 N py 190 8.209473 7 N py
102 -5.242705 4 C px 73 3.750488 3 N px
226 -3.612000 10 H s 72 -3.236957 3 N s
43 -3.163557 2 O s 216 3.178165 9 H s
Vector 59 Occ=0.000000D+00 E= 3.197805D-01
MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.262154 1 C s 101 -3.614214 4 C s
159 3.192823 6 N s 104 -2.912715 4 C pz
43 -2.753357 2 O s 133 2.455969 5 O pz
17 2.395263 1 C pz 103 2.004006 4 C py
72 -1.779590 3 N s 46 -1.686543 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.256175D-01
MO Center= 2.7D-01, 5.4D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.329216 3 N s 14 -7.896176 1 C s
101 7.553903 4 C s 73 6.750230 3 N px
160 6.772691 6 N px 159 -6.264824 6 N s
161 4.475131 6 N py 226 -4.475178 10 H s
155 3.660804 6 N s 103 -3.454841 4 C py
Vector 61 Occ=0.000000D+00 E= 3.390909D-01
MO Center= -4.4D-02, 1.6D+00, 2.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.064586 6 N s 188 -9.414671 7 N s
190 -4.947207 7 N py 14 -4.530252 1 C s
160 4.520170 6 N px 161 -4.227769 6 N py
102 -3.171374 4 C px 131 3.029690 5 O px
10 -2.721224 1 C s 101 2.614371 4 C s
Vector 62 Occ=0.000000D+00 E= 3.422265D-01
MO Center= 5.6D-02, 8.7D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.071805 6 N s 188 -28.498528 7 N s
14 16.779934 1 C s 101 -15.543601 4 C s
103 8.421588 4 C py 190 -7.782226 7 N py
161 -6.950183 6 N py 97 -5.590771 4 C s
10 5.375547 1 C s 43 -4.914428 2 O s
Vector 63 Occ=0.000000D+00 E= 3.530373D-01
MO Center= 2.5D-01, 1.0D-01, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.745999 7 N s 159 -22.091691 6 N s
101 21.932949 4 C s 14 -19.146697 1 C s
16 -13.052280 1 C py 103 -9.608630 4 C py
190 8.721241 7 N py 160 -6.546847 6 N px
130 -5.802161 5 O s 161 4.785486 6 N py
Vector 64 Occ=0.000000D+00 E= 3.742377D-01
MO Center= -3.8D-02, -5.9D-01, -3.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.565735 4 C s 43 -7.537469 2 O s
72 -4.723929 3 N s 14 -4.565864 1 C s
188 4.495496 7 N s 97 3.773940 4 C s
16 -3.636376 1 C py 10 3.235954 1 C s
103 -3.202701 4 C py 189 -2.948093 7 N px
Vector 65 Occ=0.000000D+00 E= 3.823121D-01
MO Center= 4.5D-01, -2.6D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.325695 7 N s 159 11.530018 6 N s
160 -9.327191 6 N px 43 9.162662 2 O s
72 -6.367486 3 N s 73 -4.832083 3 N px
226 4.612547 10 H s 189 4.400940 7 N px
10 4.129049 1 C s 101 -3.653297 4 C s
Vector 66 Occ=0.000000D+00 E= 3.980445D-01
MO Center= -2.4D-01, 1.2D+00, -7.1D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.713805 5 O s 188 -9.277793 7 N s
97 -5.831563 4 C s 161 -4.846498 6 N py
74 -4.777252 3 N py 132 -3.397244 5 O py
159 3.331818 6 N s 101 -2.802633 4 C s
226 2.705057 10 H s 43 -2.214666 2 O s
Vector 67 Occ=0.000000D+00 E= 4.647745D-01
MO Center= -4.5D-01, -1.9D-02, -1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.332596 9 H s 72 -3.917392 3 N s
101 3.700886 4 C s 130 -3.582922 5 O s
159 -3.378810 6 N s 226 3.315377 10 H s
188 3.233384 7 N s 15 -3.079933 1 C px
12 -2.818476 1 C py 73 2.737060 3 N px
Vector 68 Occ=0.000000D+00 E= 5.070668D-01
MO Center= 1.2D-03, 4.3D-01, 4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.207530 6 N s 188 -14.002214 7 N s
97 -12.753397 4 C s 10 9.013868 1 C s
101 -7.278470 4 C s 190 -6.152408 7 N py
14 5.502115 1 C s 130 5.106095 5 O s
161 -4.382330 6 N py 226 -4.271177 10 H s
Vector 69 Occ=0.000000D+00 E= 5.241700D-01
MO Center= -8.2D-01, -1.4D+00, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.220107 6 N s 188 -5.302224 7 N s
101 -5.044705 4 C s 206 -4.791003 8 H s
14 3.895407 1 C s 216 -3.048743 9 H s
73 -2.870441 3 N px 16 2.560933 1 C py
190 -2.356716 7 N py 103 1.975111 4 C py
Vector 70 Occ=0.000000D+00 E= 5.306774D-01
MO Center= -1.1D-01, -4.6D-01, 4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.325268 6 N s 97 -6.689849 4 C s
101 -4.905063 4 C s 11 -3.828850 1 C px
184 3.257775 7 N s 14 2.690794 1 C s
190 -2.526228 7 N py 43 -2.077412 2 O s
93 1.835584 4 C s 188 -1.700572 7 N s
Vector 71 Occ=0.000000D+00 E= 5.544468D-01
MO Center= -1.3D-01, -5.8D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 22.336053 1 C s 97 11.055572 4 C s
72 -10.499711 3 N s 14 8.737173 1 C s
188 -8.600600 7 N s 6 -5.772263 1 C s
43 -3.962437 2 O s 159 3.908557 6 N s
68 -3.865242 3 N s 101 3.164199 4 C s
Vector 72 Occ=0.000000D+00 E= 5.700552D-01
MO Center= -3.2D-01, -1.5D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.238016 3 N px 97 -2.960663 4 C s
184 2.785331 7 N s 15 -2.508781 1 C px
11 -2.429652 1 C px 10 -2.203446 1 C s
74 2.058431 3 N py 161 -1.996500 6 N py
12 -1.929749 1 C py 216 1.833329 9 H s
Vector 73 Occ=0.000000D+00 E= 5.965904D-01
MO Center= -3.1D-01, -5.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.676016 1 C s 72 -5.690686 3 N s
14 4.768032 1 C s 97 4.764781 4 C s
68 -3.913262 3 N s 99 -3.051602 4 C py
11 -2.712334 1 C px 160 2.697247 6 N px
184 2.496334 7 N s 155 -2.465955 6 N s
Vector 74 Occ=0.000000D+00 E= 6.087035D-01
MO Center= 6.9D-01, -2.6D-02, -2.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.010502 7 N s 72 7.681243 3 N s
14 -7.529007 1 C s 97 6.688667 4 C s
101 6.459120 4 C s 68 5.744690 3 N s
159 -5.409562 6 N s 226 -5.004337 10 H s
16 -4.829942 1 C py 130 -4.098509 5 O s
Vector 75 Occ=0.000000D+00 E= 6.262174D-01
MO Center= 1.3D-02, -3.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.236560 4 C s 159 -11.267953 6 N s
188 9.622258 7 N s 99 -7.507371 4 C py
10 -6.556001 1 C s 72 -6.481803 3 N s
155 -5.344649 6 N s 68 -4.891458 3 N s
161 4.038040 6 N py 160 3.929248 6 N px
Vector 76 Occ=0.000000D+00 E= 6.414719D-01
MO Center= -1.3D-01, 6.9D-01, -4.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.606208 6 N s 226 -5.013790 10 H s
216 4.906548 9 H s 73 4.788458 3 N px
97 -4.425403 4 C s 102 -4.119533 4 C px
101 -3.812230 4 C s 161 3.766763 6 N py
98 -2.934780 4 C px 72 -2.328657 3 N s
Vector 77 Occ=0.000000D+00 E= 6.651700D-01
MO Center= -1.9D-01, 6.4D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.681732 6 N s 72 5.260183 3 N s
216 -5.165576 9 H s 73 -3.662147 3 N px
102 3.620275 4 C px 68 3.534385 3 N s
226 3.450172 10 H s 97 3.306931 4 C s
10 3.287372 1 C s 161 -2.970114 6 N py
Vector 78 Occ=0.000000D+00 E= 6.703711D-01
MO Center= 3.9D-01, 7.2D-02, -2.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.207360 4 C s 11 -4.370078 1 C px
130 -4.335096 5 O s 101 4.263178 4 C s
188 4.166340 7 N s 68 4.015319 3 N s
43 -3.788254 2 O s 99 3.606399 4 C py
93 -3.258056 4 C s 184 2.947014 7 N s
Vector 79 Occ=0.000000D+00 E= 6.968492D-01
MO Center= -7.4D-01, -4.9D-01, -6.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.775058 3 N s 10 -8.604134 1 C s
14 -7.604154 1 C s 184 -4.393770 7 N s
155 -4.256333 6 N s 98 4.060563 4 C px
6 3.187385 1 C s 159 -2.945918 6 N s
73 2.543918 3 N px 43 2.229934 2 O s
Vector 80 Occ=0.000000D+00 E= 7.127898D-01
MO Center= 2.2D-02, 2.7D-01, -2.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.421309 4 C s 12 4.938452 1 C py
98 3.857668 4 C px 159 -3.058611 6 N s
160 2.959345 6 N px 70 2.867706 3 N py
39 2.496317 2 O s 130 2.485072 5 O s
43 2.193549 2 O s 11 -2.091557 1 C px
Vector 81 Occ=0.000000D+00 E= 7.227513D-01
MO Center= 2.0D-01, 4.1D-01, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.700343 2 O s 12 2.365677 1 C py
72 -2.346462 3 N s 14 -2.159478 1 C s
184 -1.991061 7 N s 101 1.833174 4 C s
69 -1.650988 3 N px 10 -1.537646 1 C s
206 -1.285618 8 H s 159 1.133110 6 N s
Vector 82 Occ=0.000000D+00 E= 7.236079D-01
MO Center= -3.7D-01, -5.2D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.275360 4 C s 188 6.708994 7 N s
72 -6.354347 3 N s 14 -6.314528 1 C s
97 5.812747 4 C s 68 -5.150249 3 N s
73 -4.144044 3 N px 98 -3.282695 4 C px
12 3.042000 1 C py 216 -3.033888 9 H s
Vector 83 Occ=0.000000D+00 E= 7.414501D-01
MO Center= -2.4D-01, 4.5D-01, -3.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.243045 4 C s 14 -6.109971 1 C s
99 5.412079 4 C py 130 -5.199212 5 O s
97 4.895969 4 C s 155 4.092780 6 N s
159 -3.863126 6 N s 12 3.035696 1 C py
103 -2.736860 4 C py 10 2.564228 1 C s
Vector 84 Occ=0.000000D+00 E= 7.675312D-01
MO Center= 1.1D-01, 4.4D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.338370 6 N s 68 5.098366 3 N s
101 2.971297 4 C s 43 2.630548 2 O s
11 2.297022 1 C px 72 2.085239 3 N s
98 1.880564 4 C px 99 1.834149 4 C py
155 1.789625 6 N s 188 -1.791384 7 N s
Vector 85 Occ=0.000000D+00 E= 7.862997D-01
MO Center= 1.3D-02, -7.7D-02, -3.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.323902 6 N s 101 -5.561896 4 C s
155 -5.585310 6 N s 43 -4.289977 2 O s
14 3.485367 1 C s 11 -3.033308 1 C px
68 -2.938175 3 N s 160 -2.877614 6 N px
15 -2.343918 1 C px 10 2.214953 1 C s
Vector 86 Occ=0.000000D+00 E= 7.951631D-01
MO Center= 5.6D-01, -5.4D-01, 2.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.268656 6 N s 97 -4.867931 4 C s
155 -4.405506 6 N s 161 -4.072696 6 N py
12 3.696786 1 C py 43 3.711455 2 O s
99 2.906296 4 C py 226 2.910090 10 H s
68 -2.644549 3 N s 160 -2.563579 6 N px
Vector 87 Occ=0.000000D+00 E= 8.181331D-01
MO Center= 1.3D-01, -1.3D-01, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.955681 3 N s 72 -7.160116 3 N s
97 -6.270400 4 C s 159 6.213734 6 N s
160 -5.875171 6 N px 226 4.618386 10 H s
161 -3.193947 6 N py 64 -3.120990 3 N s
73 -3.130843 3 N px 188 -2.970289 7 N s
Vector 88 Occ=0.000000D+00 E= 8.311588D-01
MO Center= -3.8D-02, 2.5D-01, 2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.104423 7 N s 155 8.413235 6 N s
10 -7.120711 1 C s 72 6.828521 3 N s
73 5.730824 3 N px 68 -5.461950 3 N s
160 4.608121 6 N px 216 3.886800 9 H s
188 -3.428859 7 N s 98 -2.878195 4 C px
Vector 89 Occ=0.000000D+00 E= 8.387978D-01
MO Center= 1.5D-01, 1.6D-01, -2.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.175935 1 C s 68 -9.194791 3 N s
97 7.915670 4 C s 184 -2.879273 7 N s
12 2.728474 1 C py 130 -2.632610 5 O s
14 2.539786 1 C s 155 -2.499153 6 N s
69 -2.142218 3 N px 161 2.040151 6 N py
Vector 90 Occ=0.000000D+00 E= 8.502656D-01
MO Center= 1.2D+00, -6.1D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.215325 7 N s 159 17.295862 6 N s
101 -8.122401 4 C s 14 8.048628 1 C s
97 -6.750906 4 C s 160 -4.916924 6 N px
161 -4.634009 6 N py 10 4.327686 1 C s
226 2.768660 10 H s 43 2.678780 2 O s
Vector 91 Occ=0.000000D+00 E= 8.669318D-01
MO Center= 8.2D-01, -2.2D-01, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.570894 7 N s 159 -9.441961 6 N s
101 5.712118 4 C s 14 -5.115514 1 C s
68 3.445065 3 N s 184 -2.608053 7 N s
16 -2.542952 1 C py 10 -2.392061 1 C s
43 -2.385622 2 O s 12 -2.200484 1 C py
Vector 92 Occ=0.000000D+00 E= 8.908400D-01
MO Center= 3.3D-01, -3.2D-01, 1.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.187717 6 N s 155 -11.067456 6 N s
188 -9.140994 7 N s 184 7.781412 7 N s
97 5.783641 4 C s 101 -5.583656 4 C s
14 5.507768 1 C s 190 -4.458164 7 N py
186 4.284109 7 N py 157 3.000405 6 N py
Vector 93 Occ=0.000000D+00 E= 9.249397D-01
MO Center= -1.3D-01, -5.6D-01, -7.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.616744 7 N s 159 -9.783963 6 N s
184 -9.496258 7 N s 155 8.063161 6 N s
101 6.081563 4 C s 10 4.837433 1 C s
72 -4.785488 3 N s 14 -4.622807 1 C s
190 4.374964 7 N py 130 -3.791157 5 O s
Vector 94 Occ=0.000000D+00 E= 9.397787D-01
MO Center= 1.6D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.073799 7 N s 10 -8.104621 1 C s
68 6.035840 3 N s 11 -5.955605 1 C px
155 -5.545702 6 N s 185 -5.278233 7 N px
188 3.997526 7 N s 98 3.414814 4 C px
159 -2.967256 6 N s 14 2.714096 1 C s
Vector 95 Occ=0.000000D+00 E= 9.594907D-01
MO Center= 7.0D-01, 4.7D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.952072 6 N s 188 -11.484890 7 N s
190 -4.510634 7 N py 155 -4.186773 6 N s
43 -4.091874 2 O s 130 4.087038 5 O s
184 4.101791 7 N s 12 -3.955032 1 C py
14 3.889390 1 C s 99 -3.904051 4 C py
Vector 96 Occ=0.000000D+00 E= 9.644086D-01
MO Center= -5.1D-02, -1.2D+00, 3.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.789725 2 O s 159 -5.192900 6 N s
12 4.726507 1 C py 184 -4.350792 7 N s
155 3.781702 6 N s 10 -3.070290 1 C s
72 2.964311 3 N s 40 2.360090 2 O px
130 -2.287223 5 O s 99 2.260179 4 C py
Vector 97 Occ=0.000000D+00 E= 1.014781D+00
MO Center= -1.8D-02, 3.5D-02, -4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.653392 7 N s 184 -5.287520 7 N s
155 5.093906 6 N s 159 -3.908316 6 N s
68 3.525568 3 N s 99 3.479512 4 C py
130 -3.130798 5 O s 97 -2.587091 4 C s
14 -2.237296 1 C s 101 2.106120 4 C s
Vector 98 Occ=0.000000D+00 E= 1.031550D+00
MO Center= -1.4D-01, -9.7D-02, -6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.056003 4 C s 155 -5.702171 6 N s
69 -5.460648 3 N px 10 5.366326 1 C s
68 -4.591873 3 N s 184 -4.391919 7 N s
99 -4.204142 4 C py 101 3.488444 4 C s
43 -3.051720 2 O s 72 -2.626179 3 N s
Vector 99 Occ=0.000000D+00 E= 1.056377D+00
MO Center= -1.9D-01, 3.2D-01, 4.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -6.358813 4 C py 97 6.236438 4 C s
126 4.525044 5 O s 39 3.896471 2 O s
130 3.878876 5 O s 68 -3.591191 3 N s
155 -3.397078 6 N s 93 -3.254200 4 C s
184 2.808861 7 N s 160 2.784963 6 N px
Vector 100 Occ=0.000000D+00 E= 1.076207D+00
MO Center= -2.1D-02, 6.4D-01, 4.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.531748 3 N px 130 -5.399432 5 O s
99 4.889234 4 C py 68 4.803748 3 N s
43 -3.622285 2 O s 39 3.427964 2 O s
215 2.879685 9 H s 188 2.570156 7 N s
128 2.386665 5 O py 12 -2.268885 1 C py
Vector 101 Occ=0.000000D+00 E= 1.096184D+00
MO Center= 1.7D-01, -2.9D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.170222 6 N s 184 -4.570333 7 N s
156 -4.339321 6 N px 10 3.541665 1 C s
43 -2.752148 2 O s 225 2.697817 10 H s
68 2.171390 3 N s 185 2.175598 7 N px
97 -2.151762 4 C s 188 -2.118848 7 N s
Vector 102 Occ=0.000000D+00 E= 1.108280D+00
MO Center= 9.1D-04, -2.4D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.393904 7 N s 97 8.094953 4 C s
155 -7.229638 6 N s 68 -6.746031 3 N s
99 -5.581888 4 C py 11 -4.989810 1 C px
156 4.599806 6 N px 159 -4.014089 6 N s
188 3.865601 7 N s 72 -3.756852 3 N s
Vector 103 Occ=0.000000D+00 E= 1.117644D+00
MO Center= -4.0D-01, -1.1D+00, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.439045 7 N s 101 7.240907 4 C s
14 -7.123317 1 C s 43 -6.280643 2 O s
16 -6.055215 1 C py 159 -5.577266 6 N s
97 -5.254094 4 C s 68 4.915682 3 N s
10 -3.628869 1 C s 39 3.358604 2 O s
Vector 104 Occ=0.000000D+00 E= 1.141222D+00
MO Center= -3.2D-01, -8.5D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.020585 7 N s 155 -4.085406 6 N s
101 -3.936872 4 C s 14 3.914725 1 C s
159 3.643930 6 N s 11 -3.503496 1 C px
188 -3.006219 7 N s 16 2.878712 1 C py
39 -2.675671 2 O s 103 1.813987 4 C py
Vector 105 Occ=0.000000D+00 E= 1.169380D+00
MO Center= -3.0D-01, -7.9D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.335330 1 C s 68 -6.080638 3 N s
101 4.679822 4 C s 97 4.185073 4 C s
126 -3.852478 5 O s 159 -3.282650 6 N s
14 -3.173566 1 C s 39 -3.022307 2 O s
11 -2.655000 1 C px 156 2.648702 6 N px
Vector 106 Occ=0.000000D+00 E= 1.179743D+00
MO Center= -3.1D-01, 8.4D-01, -5.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.424068 4 C s 12 6.620320 1 C py
68 -6.626089 3 N s 39 6.194572 2 O s
184 -5.334521 7 N s 10 4.331307 1 C s
69 -3.776087 3 N px 156 3.198721 6 N px
130 -2.890507 5 O s 11 2.626585 1 C px
Vector 107 Occ=0.000000D+00 E= 1.221338D+00
MO Center= -3.9D-01, 1.8D+00, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.154909 4 C s 68 -1.952897 3 N s
129 1.850267 5 O pz 12 1.424680 1 C py
133 -1.317254 5 O pz 104 1.308420 4 C pz
72 -1.256638 3 N s 126 -1.256048 5 O s
184 -1.005365 7 N s 10 0.915241 1 C s
Vector 108 Occ=0.000000D+00 E= 1.222702D+00
MO Center= -6.9D-02, 8.7D-01, 1.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.018310 7 N s 10 -6.258146 1 C s
11 -4.935414 1 C px 68 -4.272797 3 N s
97 3.975507 4 C s 99 -3.346411 4 C py
126 3.005102 5 O s 159 -2.797265 6 N s
12 -2.550348 1 C py 72 2.366591 3 N s
Vector 109 Occ=0.000000D+00 E= 1.245159D+00
MO Center= -7.9D-02, 5.3D-01, 9.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.956732 1 C s 188 -6.628920 7 N s
97 -5.289771 4 C s 159 4.581303 6 N s
184 -3.781642 7 N s 14 3.367458 1 C s
70 2.583099 3 N py 126 2.315447 5 O s
161 -2.020091 6 N py 39 -1.996783 2 O s
Vector 110 Occ=0.000000D+00 E= 1.275205D+00
MO Center= -2.1D-01, 3.5D-01, -2.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.771310 7 N s 11 -6.882072 1 C px
155 -4.383887 6 N s 39 -3.845764 2 O s
97 3.275451 4 C s 70 3.137255 3 N py
10 -2.886690 1 C s 98 2.690789 4 C px
68 -2.323332 3 N s 188 2.303228 7 N s
Vector 111 Occ=0.000000D+00 E= 1.298048D+00
MO Center= -3.3D-01, -1.7D-03, -4.6D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.640368 4 C s 10 -6.832380 1 C s
126 -6.553525 5 O s 159 -6.421943 6 N s
39 5.428776 2 O s 70 -5.320653 3 N py
188 5.346685 7 N s 184 -5.222040 7 N s
11 4.914004 1 C px 155 4.783734 6 N s
Vector 112 Occ=0.000000D+00 E= 1.312788D+00
MO Center= -1.9D-03, -3.7D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.324560 4 C s 12 8.671915 1 C py
39 7.565528 2 O s 10 4.228556 1 C s
157 3.793400 6 N py 70 3.534621 3 N py
68 -3.493073 3 N s 126 -2.947307 5 O s
99 2.878370 4 C py 188 -2.690911 7 N s
Vector 113 Occ=0.000000D+00 E= 1.347745D+00
MO Center= 4.6D-01, -1.6D-01, 1.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.078875 6 N s 184 9.598092 7 N s
10 7.816148 1 C s 157 7.249558 6 N py
188 -6.852582 7 N s 97 -6.108253 4 C s
126 5.505331 5 O s 12 -5.104753 1 C py
99 -3.898875 4 C py 186 3.779664 7 N py
Vector 114 Occ=0.000000D+00 E= 1.361156D+00
MO Center= -6.0D-02, -3.5D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.972109 7 N s 99 -3.887674 4 C py
126 3.663702 5 O s 157 3.449454 6 N py
155 -3.169100 6 N s 68 -3.130081 3 N s
39 -3.072614 2 O s 159 1.931283 6 N s
10 1.877591 1 C s 216 -1.780598 9 H s
Vector 115 Occ=0.000000D+00 E= 1.393853D+00
MO Center= -4.5D-01, -7.2D-01, 2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.025545 1 C s 39 5.597372 2 O s
12 5.548202 1 C py 68 -4.714603 3 N s
126 -3.670171 5 O s 159 3.326214 6 N s
188 -3.176054 7 N s 72 -3.156812 3 N s
70 3.124520 3 N py 11 -2.946886 1 C px
Vector 116 Occ=0.000000D+00 E= 1.411165D+00
MO Center= -2.4D-01, 1.6D-01, 2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.071035 4 C s 99 8.276663 4 C py
126 -7.253931 5 O s 68 6.865827 3 N s
10 6.487447 1 C s 155 4.535225 6 N s
159 -4.542824 6 N s 184 -4.352742 7 N s
130 -4.269566 5 O s 101 3.766056 4 C s
Vector 117 Occ=0.000000D+00 E= 1.438273D+00
MO Center= -1.7D-01, 3.2D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.923187 4 C s 10 6.507742 1 C s
99 5.798901 4 C py 126 -5.729821 5 O s
155 4.468138 6 N s 226 -4.254201 10 H s
216 4.007537 9 H s 130 -3.633913 5 O s
69 3.511415 3 N px 184 -3.425865 7 N s
Vector 118 Occ=0.000000D+00 E= 1.474267D+00
MO Center= -2.2D-01, -1.3D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.891630 5 O s 99 8.327832 4 C py
155 8.336266 6 N s 98 -6.841853 4 C px
159 6.094787 6 N s 156 -5.891619 6 N px
184 -3.661655 7 N s 130 -3.407003 5 O s
97 -3.225702 4 C s 10 -2.910690 1 C s
Vector 119 Occ=0.000000D+00 E= 1.486131D+00
MO Center= -1.7D-01, -1.1D-01, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.726923 1 C s 99 4.777438 4 C py
68 4.453841 3 N s 126 -4.176845 5 O s
188 -3.292604 7 N s 6 -2.399520 1 C s
24 -2.260809 1 C dxx 161 -2.227569 6 N py
216 -2.080717 9 H s 130 -2.069132 5 O s
Vector 120 Occ=0.000000D+00 E= 1.518806D+00
MO Center= 2.4D-01, 5.8D-01, -4.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.554529 4 C s 184 6.698200 7 N s
126 6.196998 5 O s 72 -4.722025 3 N s
99 -4.590852 4 C py 93 -4.276500 4 C s
157 4.156346 6 N py 114 -3.807048 4 C dyy
12 -3.317229 1 C py 101 3.157858 4 C s
Vector 121 Occ=0.000000D+00 E= 1.540651D+00
MO Center= -1.3D-01, -4.9D-01, 5.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.007310 1 C s 97 7.605259 4 C s
68 -6.948498 3 N s 14 5.963478 1 C s
72 -5.964347 3 N s 6 -5.248017 1 C s
24 -5.227066 1 C dxx 70 -4.708382 3 N py
69 -4.477746 3 N px 39 3.954866 2 O s
Vector 122 Occ=0.000000D+00 E= 1.553796D+00
MO Center= -4.0D-02, 9.3D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.741953 4 C s 10 7.042946 1 C s
72 -6.862726 3 N s 101 5.438037 4 C s
126 5.309690 5 O s 159 -5.240186 6 N s
93 -5.049127 4 C s 68 -4.880625 3 N s
70 4.626130 3 N py 111 -4.639211 4 C dxx
Vector 123 Occ=0.000000D+00 E= 1.579472D+00
MO Center= -1.2D-01, 2.1D-01, -2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.822174 4 C s 68 -7.315446 3 N s
99 -6.678093 4 C py 126 6.026125 5 O s
69 -5.774489 3 N px 188 5.525683 7 N s
159 -5.347044 6 N s 101 4.293880 4 C s
93 -4.108916 4 C s 155 -3.421098 6 N s
Vector 124 Occ=0.000000D+00 E= 1.606822D+00
MO Center= 2.5D-01, 3.1D-01, 3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.027490 4 C s 155 -9.677657 6 N s
99 -8.571739 4 C py 156 8.470914 6 N px
159 -6.884417 6 N s 188 6.632186 7 N s
126 6.291293 5 O s 225 -5.329050 10 H s
68 -5.141671 3 N s 98 5.139812 4 C px
Vector 125 Occ=0.000000D+00 E= 1.653049D+00
MO Center= 6.7D-02, 1.2D-01, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.399080 3 N s 155 -5.940131 6 N s
184 -4.584301 7 N s 69 4.416314 3 N px
156 3.465459 6 N px 215 2.924387 9 H s
11 2.882994 1 C px 64 -2.454319 3 N s
98 2.227127 4 C px 126 -1.847293 5 O s
Vector 126 Occ=0.000000D+00 E= 1.662038D+00
MO Center= 2.2D-01, 2.8D-02, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.152247 7 N s 39 2.644410 2 O s
26 -2.127846 1 C dxz 200 -1.791958 7 N dxz
68 1.341538 3 N s 157 1.146688 6 N py
206 -1.066025 8 H s 11 -1.049261 1 C px
187 0.929559 7 N pz 205 -0.825547 8 H s
Vector 127 Occ=0.000000D+00 E= 1.728236D+00
MO Center= 4.2D-01, 4.1D-01, 1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.048087 7 N s 39 -2.475959 2 O s
155 2.156607 6 N s 12 -1.896687 1 C py
11 -1.872693 1 C px 156 -1.697475 6 N px
202 1.454955 7 N dyz 70 1.440227 3 N py
93 -1.422717 4 C s 173 1.315763 6 N dyz
Vector 128 Occ=0.000000D+00 E= 1.735727D+00
MO Center= -1.0D-01, 8.4D-01, 2.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.261900 3 N s 12 -5.852061 1 C py
69 5.781923 3 N px 10 -4.449628 1 C s
97 -4.082842 4 C s 72 3.754110 3 N s
184 3.675474 7 N s 156 -3.295170 6 N px
155 3.176656 6 N s 99 3.004204 4 C py
Vector 129 Occ=0.000000D+00 E= 1.812273D+00
MO Center= 1.9D-01, -3.1D-02, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.944028 3 N s 97 -7.979412 4 C s
184 4.352051 7 N s 10 -3.135585 1 C s
155 3.144027 6 N s 157 2.568257 6 N py
69 2.467516 3 N px 99 2.342635 4 C py
159 2.327373 6 N s 161 -1.946807 6 N py
Vector 130 Occ=0.000000D+00 E= 1.851965D+00
MO Center= 3.2D-02, -8.1D-01, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.795864 1 C s 155 -2.711832 6 N s
12 2.665121 1 C py 97 2.569358 4 C s
70 2.241009 3 N py 185 2.091353 7 N px
188 -1.846140 7 N s 184 -1.778320 7 N s
68 -1.743868 3 N s 98 1.659679 4 C px
Vector 131 Occ=0.000000D+00 E= 1.871006D+00
MO Center= -4.6D-02, -5.7D-02, 1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.638651 7 N s 10 -7.948366 1 C s
159 -5.155500 6 N s 14 -4.951955 1 C s
11 -4.662342 1 C px 101 4.649491 4 C s
185 -4.123966 7 N px 188 4.012818 7 N s
70 3.813469 3 N py 68 3.786962 3 N s
Vector 132 Occ=0.000000D+00 E= 1.932236D+00
MO Center= 2.8D-01, -3.1D-01, 1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.683038 7 N s 155 -9.093779 6 N s
68 -7.236027 3 N s 157 5.296041 6 N py
186 5.150648 7 N py 159 4.600210 6 N s
97 4.250215 4 C s 188 -4.126215 7 N s
99 -3.676232 4 C py 10 -3.282237 1 C s
Vector 133 Occ=0.000000D+00 E= 1.965590D+00
MO Center= 2.4D-01, 3.0D-01, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.104912 7 N s 68 8.198014 3 N s
12 -3.535662 1 C py 186 2.761486 7 N py
188 -2.346718 7 N s 157 2.188658 6 N py
180 -1.925112 7 N s 27 -1.884534 1 C dyy
10 -1.873253 1 C s 126 1.820998 5 O s
Vector 134 Occ=0.000000D+00 E= 1.980617D+00
MO Center= -9.8D-03, 2.3D-01, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.340524 3 N s 155 7.155671 6 N s
184 2.981923 7 N s 27 -2.547447 1 C dyy
12 -2.400898 1 C py 159 -2.316604 6 N s
87 -2.102158 3 N dzz 215 -1.834850 9 H s
114 -1.793056 4 C dyy 72 -1.718339 3 N s
Vector 135 Occ=0.000000D+00 E= 2.007331D+00
MO Center= 2.1D-01, -2.9D-01, 2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.715905 7 N s 68 -4.777372 3 N s
11 -4.094580 1 C px 185 -3.893179 7 N px
159 -3.846252 6 N s 155 -3.762884 6 N s
156 3.391279 6 N px 98 2.711443 4 C px
188 2.698471 7 N s 97 2.407289 4 C s
Vector 136 Occ=0.000000D+00 E= 2.027967D+00
MO Center= 4.1D-01, 2.7D-01, 1.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.226513 6 N s 68 -11.424048 3 N s
159 -11.476104 6 N s 184 -6.579824 7 N s
188 6.499132 7 N s 101 4.331095 4 C s
72 4.156744 3 N s 225 -4.174361 10 H s
14 -3.883002 1 C s 160 3.871292 6 N px
Vector 137 Occ=0.000000D+00 E= 2.055038D+00
MO Center= -7.2D-02, -9.2D-01, -3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.974549 7 N s 155 -7.199995 6 N s
11 -4.524201 1 C px 185 -3.647179 7 N px
97 2.735586 4 C s 68 -2.494455 3 N s
98 1.979488 4 C px 156 1.937560 6 N px
28 1.874907 1 C dyz 24 -1.760165 1 C dxx
Vector 138 Occ=0.000000D+00 E= 2.144352D+00
MO Center= 1.6D-01, -5.9D-02, -2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.023519 9 H s 184 4.563912 7 N s
225 4.069479 10 H s 99 3.576971 4 C py
82 -3.546424 3 N dxx 10 -3.189856 1 C s
126 -3.110622 5 O s 114 2.950184 4 C dyy
39 -2.875212 2 O s 101 -2.528516 4 C s
Vector 139 Occ=0.000000D+00 E= 2.151375D+00
MO Center= 3.8D-01, 2.8D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.051655 6 N s 188 -5.488719 7 N s
114 4.873740 4 C dyy 225 3.730209 10 H s
215 3.643632 9 H s 126 -3.219199 5 O s
186 3.060501 7 N py 12 -2.878855 1 C py
172 -2.487822 6 N dyy 72 2.412257 3 N s
Vector 140 Occ=0.000000D+00 E= 2.190342D+00
MO Center= -2.2D-01, -1.1D+00, -9.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.543822 2 O s 205 -5.928046 8 H s
68 5.401376 3 N s 188 3.683863 7 N s
25 -3.445719 1 C dxy 40 -3.461312 2 O px
184 -3.361965 7 N s 43 -2.406012 2 O s
64 -2.262993 3 N s 114 2.119047 4 C dyy
Vector 141 Occ=0.000000D+00 E= 2.227220D+00
MO Center= 2.3D-01, -2.0D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.680058 7 N s 188 -9.059007 7 N s
155 -6.858767 6 N s 159 6.016999 6 N s
68 -5.456783 3 N s 101 -3.607322 4 C s
25 3.083159 1 C dxy 14 2.963964 1 C s
72 2.960544 3 N s 180 -2.686328 7 N s
Vector 142 Occ=0.000000D+00 E= 2.240492D+00
MO Center= -2.0D-01, 3.9D-01, 8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 3.679027 8 H s 188 3.550352 7 N s
159 -3.111137 6 N s 39 -2.887312 2 O s
184 -2.459974 7 N s 155 2.379449 6 N s
115 2.233500 4 C dyz 40 1.718607 2 O px
101 1.616583 4 C s 144 1.609751 5 O dyz
Vector 143 Occ=0.000000D+00 E= 2.258227D+00
MO Center= 3.2D-01, -3.8D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.974223 7 N s 184 -5.623179 7 N s
39 -3.892425 2 O s 215 3.718134 9 H s
12 -3.586696 1 C py 14 -3.600231 1 C s
43 -2.682878 2 O s 201 2.509918 7 N dyy
16 -2.318928 1 C py 203 2.171112 7 N dzz
Vector 144 Occ=0.000000D+00 E= 2.286408D+00
MO Center= 2.6D-03, -6.3D-01, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.013903 6 N s 27 2.811209 1 C dyy
114 -2.755146 4 C dyy 225 -2.706080 10 H s
184 2.646035 7 N s 215 2.611899 9 H s
24 -2.393394 1 C dxx 70 -2.259841 3 N py
159 -2.088411 6 N s 199 2.052126 7 N dxy
Vector 145 Occ=0.000000D+00 E= 2.383012D+00
MO Center= 3.1D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.035450 6 N s 225 -5.259793 10 H s
188 -5.192371 7 N s 155 -4.816280 6 N s
72 -4.071202 3 N s 169 3.946764 6 N dxx
112 3.837116 4 C dxy 215 3.725709 9 H s
39 -3.671919 2 O s 151 3.578047 6 N s
Vector 146 Occ=0.000000D+00 E= 2.532444D+00
MO Center= -1.6D-01, -1.1D+00, 2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.007310 2 O s 12 4.981992 1 C py
41 4.255690 2 O py 225 -3.978575 10 H s
27 -2.933654 1 C dyy 6 -2.797515 1 C s
11 2.614076 1 C px 157 2.600813 6 N py
24 -2.388563 1 C dxx 156 2.332051 6 N px
Vector 147 Occ=0.000000D+00 E= 2.595984D+00
MO Center= -3.3D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.475489 1 C dxy 205 -3.036176 8 H s
159 -2.172088 6 N s 99 -1.848544 4 C py
68 1.755373 3 N s 188 1.669997 7 N s
215 1.657026 9 H s 69 1.639471 3 N px
126 1.546966 5 O s 70 -1.483677 3 N py
Vector 148 Occ=0.000000D+00 E= 2.670023D+00
MO Center= -1.3D-01, 1.4D+00, 6.7D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.782282 4 C dxy 159 -2.663498 6 N s
155 2.307745 6 N s 188 2.195411 7 N s
14 -1.921516 1 C s 25 1.647492 1 C dxy
141 1.624902 5 O dxy 101 1.596282 4 C s
172 -1.600979 6 N dyy 127 -1.463902 5 O px
Vector 149 Occ=0.000000D+00 E= 2.704292D+00
MO Center= -4.9D-01, 9.3D-01, 3.9D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.323772 5 O s 99 -6.213011 4 C py
128 -5.453471 5 O py 39 -4.953168 2 O s
12 -4.802034 1 C py 93 -3.904061 4 C s
114 -3.582774 4 C dyy 97 -3.282232 4 C s
155 -3.198380 6 N s 14 -3.057345 1 C s
Vector 150 Occ=0.000000D+00 E= 2.756039D+00
MO Center= -4.9D-01, -1.0D+00, 8.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.634175 5 O s 184 6.561712 7 N s
39 -4.269443 2 O s 99 -4.091424 4 C py
155 -3.486610 6 N s 10 -3.401650 1 C s
128 -3.148679 5 O py 93 -2.933479 4 C s
25 -2.621166 1 C dxy 11 -2.569151 1 C px
Vector 151 Occ=0.000000D+00 E= 2.898942D+00
MO Center= -6.7D-02, 2.7D-01, 5.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.446495 4 C pz 69 1.273551 3 N px
9 1.171835 1 C pz 92 -1.014489 4 C pz
73 0.990541 3 N px 215 0.975329 9 H s
216 0.875519 9 H s 5 -0.824284 1 C pz
10 -0.799792 1 C s 100 -0.761196 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.931364D+00
MO Center= -1.0D-01, -2.2D-01, -6.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.090423 7 N s 9 -1.463457 1 C pz
11 -1.318084 1 C px 96 1.236552 4 C pz
39 -1.183726 2 O s 5 0.983955 1 C pz
10 -0.931350 1 C s 126 0.853092 5 O s
92 -0.821054 4 C pz 43 0.746256 2 O s
Vector 153 Occ=0.000000D+00 E= 3.063950D+00
MO Center= -3.6D-01, 2.7D-01, -9.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.375780 9 H s 225 -4.143221 10 H s
69 4.034368 3 N px 156 3.597808 6 N px
159 -3.546366 6 N s 188 2.802883 7 N s
184 2.597271 7 N s 39 2.181869 2 O s
72 1.852365 3 N s 27 -1.836875 1 C dyy
Vector 154 Occ=0.000000D+00 E= 3.175707D+00
MO Center= -1.4D-01, 3.6D-02, -4.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.881914 2 O s 126 5.858178 5 O s
184 -3.242280 7 N s 43 -3.039844 2 O s
130 -2.074301 5 O s 159 1.882201 6 N s
225 1.734040 10 H s 53 -1.674317 2 O dxx
58 -1.622542 2 O dzz 10 1.573665 1 C s
Vector 155 Occ=0.000000D+00 E= 3.234148D+00
MO Center= -2.6D-01, 1.5D+00, -2.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.515074 5 O s 184 6.121360 7 N s
99 -5.607413 4 C py 39 -5.465126 2 O s
155 -5.020876 6 N s 157 2.962579 6 N py
145 -2.743455 5 O dzz 143 -2.729102 5 O dyy
140 -2.595077 5 O dxx 122 -2.495655 5 O s
Vector 156 Occ=0.000000D+00 E= 3.258950D+00
MO Center= -1.8D-01, -5.6D-01, -3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.042242 2 O s 159 -2.964083 6 N s
69 -2.828565 3 N px 114 2.632893 4 C dyy
12 2.591479 1 C py 156 2.492645 6 N px
112 -2.410986 4 C dxy 126 -2.306780 5 O s
225 -2.279345 10 H s 188 2.247626 7 N s
Vector 157 Occ=0.000000D+00 E= 3.280100D+00
MO Center= -4.5D-02, 2.8D-01, -1.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.075466 7 N s 10 2.063782 1 C s
107 1.317526 4 C dxz 11 1.087122 1 C px
39 -1.061489 2 O s 20 -1.052165 1 C dxz
159 1.048180 6 N s 188 -0.988462 7 N s
113 -0.873703 4 C dxz 156 -0.788622 6 N px
Vector 158 Occ=0.000000D+00 E= 3.308512D+00
MO Center= -1.4D-01, 1.1D-02, 5.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.621548 2 O s 184 1.547659 7 N s
188 1.341463 7 N s 68 -1.243245 3 N s
97 1.184479 4 C s 22 1.111721 1 C dyz
11 -1.096046 1 C px 43 -1.080052 2 O s
107 0.957266 4 C dxz 155 -0.926127 6 N s
Vector 159 Occ=0.000000D+00 E= 3.366143D+00
MO Center= -1.3D-01, -2.2D-01, 8.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.877732 2 O s 10 -1.592207 1 C s
97 1.211237 4 C s 20 1.140038 1 C dxz
205 -1.120191 8 H s 26 -1.112840 1 C dxz
215 -1.017433 9 H s 126 0.946180 5 O s
216 -0.893232 9 H s 22 -0.849004 1 C dyz
Vector 160 Occ=0.000000D+00 E= 3.384145D+00
MO Center= -3.2D-01, 1.4D-01, 1.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.795071 4 C s 10 -3.422928 1 C s
68 -2.304356 3 N s 155 -2.295434 6 N s
99 -2.231811 4 C py 184 2.056321 7 N s
95 1.489642 4 C py 11 -1.372809 1 C px
130 1.357419 5 O s 74 -1.333222 3 N py
Vector 161 Occ=0.000000D+00 E= 3.407359D+00
MO Center= -8.0D-02, -4.7D-02, -8.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.719931 3 N s 97 -4.200868 4 C s
10 -3.954878 1 C s 39 -2.311257 2 O s
12 -2.261380 1 C py 69 2.135073 3 N px
155 1.783134 6 N s 159 1.785585 6 N s
156 -1.771333 6 N px 225 1.720678 10 H s
Vector 162 Occ=0.000000D+00 E= 3.441222D+00
MO Center= -6.3D-02, 1.7D-01, -1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.507008 6 N s 184 -3.677340 7 N s
68 2.733086 3 N s 126 -2.393436 5 O s
25 2.334142 1 C dxy 98 -2.283887 4 C px
99 2.270505 4 C py 156 -2.217355 6 N px
97 -2.030799 4 C s 11 1.972448 1 C px
Vector 163 Occ=0.000000D+00 E= 3.471832D+00
MO Center= -8.4D-02, 2.1D-01, 1.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.752014 7 N s 155 -2.390828 6 N s
126 2.322041 5 O s 10 -1.987654 1 C s
68 1.847602 3 N s 12 -1.809897 1 C py
98 1.759895 4 C px 112 -1.484545 4 C dxy
39 -1.443681 2 O s 69 1.241548 3 N px
Vector 164 Occ=0.000000D+00 E= 3.540898D+00
MO Center= -1.6D-01, 2.6D-01, -5.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.574703 3 N s 69 2.251461 3 N px
99 2.166264 4 C py 94 2.075008 4 C px
112 -2.024456 4 C dxy 25 1.916894 1 C dxy
98 1.758861 4 C px 27 -1.620444 1 C dyy
39 1.582786 2 O s 97 -1.483408 4 C s
Vector 165 Occ=0.000000D+00 E= 3.558698D+00
MO Center= 1.4D-01, -7.8D-02, 2.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.466208 1 C s 69 -2.877381 3 N px
72 -2.784263 3 N s 68 -2.683189 3 N s
159 2.653996 6 N s 70 2.298190 3 N py
155 -2.243221 6 N s 215 -2.082294 9 H s
126 1.893072 5 O s 25 -1.844321 1 C dxy
Vector 166 Occ=0.000000D+00 E= 3.582958D+00
MO Center= -1.5D-01, 1.7D-01, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.346494 4 C s 155 -2.870469 6 N s
10 -2.725133 1 C s 70 -2.674332 3 N py
99 -2.453965 4 C py 215 -2.176345 9 H s
39 -2.130481 2 O s 126 2.060267 5 O s
188 1.918185 7 N s 112 1.904425 4 C dxy
Vector 167 Occ=0.000000D+00 E= 3.655494D+00
MO Center= 8.4D-02, -8.0D-01, 1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.878294 7 N s 39 -5.226061 2 O s
155 -3.846891 6 N s 159 -3.746466 6 N s
126 3.439674 5 O s 188 3.432396 7 N s
185 -2.861332 7 N px 7 -2.543941 1 C px
41 -2.515440 2 O py 101 2.484817 4 C s
Vector 168 Occ=0.000000D+00 E= 3.674537D+00
MO Center= 1.1D-01, 3.8D-01, -9.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.782061 5 O s 10 2.643997 1 C s
215 -1.707330 9 H s 95 1.538816 4 C py
188 -1.463602 7 N s 184 -1.414918 7 N s
72 -1.324706 3 N s 159 1.315162 6 N s
114 1.291551 4 C dyy 69 -1.212760 3 N px
Vector 169 Occ=0.000000D+00 E= 3.691831D+00
MO Center= 3.0D-01, 9.1D-02, -9.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.732510 1 C s 39 -2.595672 2 O s
97 1.723955 4 C s 68 1.684420 3 N s
126 -1.651783 5 O s 8 -1.586412 1 C py
112 -1.536725 4 C dxy 95 1.128991 4 C py
24 -1.101376 1 C dxx 6 -1.044127 1 C s
Vector 170 Occ=0.000000D+00 E= 3.768405D+00
MO Center= -1.4D-01, -2.0D-02, 7.8D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.660660 4 C s 10 2.421064 1 C s
68 -2.085726 3 N s 155 -1.881530 6 N s
99 -1.841011 4 C py 126 1.826400 5 O s
156 1.822836 6 N px 225 -1.365454 10 H s
159 -1.324340 6 N s 69 -1.114949 3 N px
Vector 171 Occ=0.000000D+00 E= 3.796288D+00
MO Center= -1.0D+00, -1.9D+00, 3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.156224 5 O s 159 -1.995589 6 N s
12 -1.797387 1 C py 155 -1.743821 6 N s
184 1.725792 7 N s 188 1.673892 7 N s
10 -1.571134 1 C s 39 -1.340590 2 O s
25 1.285709 1 C dxy 99 -1.274779 4 C py
Vector 172 Occ=0.000000D+00 E= 3.850944D+00
MO Center= -4.4D-01, -1.4D-01, 2.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.445549 3 N s 99 3.560573 4 C py
69 3.193083 3 N px 97 -3.016751 4 C s
126 -3.029087 5 O s 10 -2.998371 1 C s
155 2.933873 6 N s 72 2.750453 3 N s
12 -2.571312 1 C py 156 -2.002576 6 N px
Vector 173 Occ=0.000000D+00 E= 3.910353D+00
MO Center= 2.9D-01, 6.9D-01, -5.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.512004 4 C s 184 2.951778 7 N s
112 -2.279159 4 C dxy 226 -2.015525 10 H s
188 1.908285 7 N s 157 1.886908 6 N py
93 -1.804874 4 C s 111 -1.638761 4 C dxx
160 1.642042 6 N px 70 1.450034 3 N py
Vector 174 Occ=0.000000D+00 E= 3.949721D+00
MO Center= 9.8D-01, -2.0D-01, 4.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.026832 7 N s 155 -1.128929 6 N s
183 -1.098227 7 N pz 188 1.086727 7 N s
39 -1.059926 2 O s 11 -0.995966 1 C px
97 0.886547 4 C s 179 0.878735 7 N pz
68 -0.840075 3 N s 101 0.785185 4 C s
Vector 175 Occ=0.000000D+00 E= 3.995429D+00
MO Center= -5.4D-01, -1.0D+00, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.135606 3 N s 155 3.631367 6 N s
99 3.354542 4 C py 184 -3.304105 7 N s
126 -2.736558 5 O s 97 -2.571177 4 C s
69 2.462003 3 N px 11 1.999123 1 C px
188 -1.695269 7 N s 72 1.611248 3 N s
Vector 176 Occ=0.000000D+00 E= 4.057761D+00
MO Center= -2.7D-01, -2.4D-02, -7.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.051875 3 N s 25 1.685011 1 C dxy
39 -1.625504 2 O s 69 1.482875 3 N px
216 1.313791 9 H s 12 -1.259246 1 C py
73 1.163530 3 N px 226 -1.146390 10 H s
72 1.044157 3 N s 160 0.771100 6 N px
Vector 177 Occ=0.000000D+00 E= 4.078351D+00
MO Center= -3.1D-01, -5.6D-02, -8.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.206036 1 C s 25 1.515127 1 C dxy
97 1.451982 4 C s 215 -1.301831 9 H s
72 -1.259595 3 N s 70 -1.238661 3 N py
39 -1.106313 2 O s 69 -1.045794 3 N px
67 -0.987312 3 N pz 99 -0.969179 4 C py
Vector 178 Occ=0.000000D+00 E= 4.101433D+00
MO Center= 8.2D-01, 4.0D-02, 2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.377972 1 C dxy 39 -1.291674 2 O s
157 1.065787 6 N py 184 1.026572 7 N s
154 -0.988064 6 N pz 158 0.884461 6 N pz
27 0.790234 1 C dyy 183 0.786805 7 N pz
159 0.777755 6 N s 150 0.755506 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.142532D+00
MO Center= 1.5D-01, 3.0D-01, -3.0D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.411615 3 N s 98 -2.654152 4 C px
155 2.483594 6 N s 12 -2.333060 1 C py
157 2.096993 6 N py 159 2.071088 6 N s
126 -2.038173 5 O s 156 -2.021228 6 N px
99 1.880522 4 C py 69 1.865580 3 N px
Vector 180 Occ=0.000000D+00 E= 4.181775D+00
MO Center= -7.2D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.838748 4 C s 72 2.605949 3 N s
184 -1.777289 7 N s 101 -1.544957 4 C s
206 1.456737 8 H s 99 1.318141 4 C py
225 1.319556 10 H s 39 -1.247734 2 O s
68 1.248744 3 N s 111 1.194444 4 C dxx
Vector 181 Occ=0.000000D+00 E= 4.234007D+00
MO Center= -1.1D+00, -4.6D-01, 8.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.657893 1 C s 27 1.942929 1 C dyy
70 1.850563 3 N py 184 -1.736272 7 N s
99 1.646000 4 C py 126 -1.588568 5 O s
12 1.550306 1 C py 159 1.498154 6 N s
83 1.457554 3 N dxy 157 -1.430906 6 N py
Vector 182 Occ=0.000000D+00 E= 4.242497D+00
MO Center= 5.1D-01, -2.8D-02, 3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.386806 6 N s 68 4.315767 3 N s
99 2.687231 4 C py 156 -2.643684 6 N px
114 -2.536506 4 C dyy 69 2.081043 3 N px
226 1.975710 10 H s 93 -1.890985 4 C s
95 1.808561 4 C py 12 -1.631818 1 C py
Vector 183 Occ=0.000000D+00 E= 4.311325D+00
MO Center= 5.5D-01, 6.3D-01, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.436617 4 C s 68 -4.831767 3 N s
156 3.424743 6 N px 69 -3.353391 3 N px
155 -2.809134 6 N s 99 -2.521925 4 C py
114 2.477477 4 C dyy 112 -2.184836 4 C dxy
10 2.063826 1 C s 184 -1.595058 7 N s
Vector 184 Occ=0.000000D+00 E= 4.870688D+00
MO Center= 2.2D-01, 5.2D-02, 1.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.494067 7 N s 80 1.302105 3 N dyz
167 1.034720 6 N dyz 86 -0.888161 3 N dyz
11 -0.851134 1 C px 173 -0.846490 6 N dyz
196 0.786499 7 N dyz 202 -0.710408 7 N dyz
70 0.671133 3 N py 97 0.577789 4 C s
Vector 185 Occ=0.000000D+00 E= 4.905969D+00
MO Center= 1.1D+00, -3.9D-02, 2.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.218498 6 N dxz 6 1.169303 1 C s
10 -1.116527 1 C s 184 -1.110779 7 N s
194 0.953586 7 N dxz 24 0.936475 1 C dxx
97 -0.930927 4 C s 171 -0.876313 6 N dxz
196 0.844978 7 N dyz 68 0.840552 3 N s
Vector 186 Occ=0.000000D+00 E= 4.914604D+00
MO Center= 8.9D-01, -3.5D-01, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.191392 1 C s 184 -3.148524 7 N s
24 2.362830 1 C dxx 27 2.188597 1 C dyy
181 1.898850 7 N px 185 1.882886 7 N px
10 -1.710945 1 C s 198 -1.578212 7 N dxx
43 1.525099 2 O s 7 1.475251 1 C px
Vector 187 Occ=0.000000D+00 E= 4.951070D+00
MO Center= 2.7D-01, -1.8D-01, 1.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.010492 1 C s 97 -2.393210 4 C s
184 -2.387355 7 N s 155 1.749870 6 N s
93 1.450778 4 C s 66 -1.298509 3 N py
83 -1.227425 3 N dxy 95 -1.173411 4 C py
6 -1.030343 1 C s 196 0.913707 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.960384D+00
MO Center= 8.6D-01, -4.5D-01, 1.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.692766 1 C s 97 -1.642757 4 C s
155 1.402701 6 N s 184 -1.341276 7 N s
196 -1.213228 7 N dyz 194 1.137541 7 N dxz
200 -0.841564 7 N dxz 202 0.828148 7 N dyz
6 -0.746020 1 C s 93 0.704464 4 C s
Vector 189 Occ=0.000000D+00 E= 5.001927D+00
MO Center= 2.5D-01, 3.5D-01, 4.1D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.499587 4 C s 184 1.241140 7 N s
167 1.228887 6 N dyz 155 -1.171637 6 N s
10 -1.162601 1 C s 80 -1.106153 3 N dyz
70 -1.024856 3 N py 86 1.007474 3 N dyz
173 -1.006274 6 N dyz 68 -0.953881 3 N s
Vector 190 Occ=0.000000D+00 E= 5.050059D+00
MO Center= -6.2D-01, -9.0D-02, 1.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.607093 7 N s 68 1.881165 3 N s
78 1.639204 3 N dxz 84 -1.525234 3 N dxz
69 1.458087 3 N px 10 -1.221627 1 C s
12 -0.825343 1 C py 157 0.826403 6 N py
27 -0.685248 1 C dyy 186 0.606344 7 N py
Vector 191 Occ=0.000000D+00 E= 5.074558D+00
MO Center= 6.7D-01, 6.0D-02, 7.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.204966 6 N dxz 171 -1.206888 6 N dxz
184 1.147063 7 N s 194 -1.098541 7 N dxz
200 1.067665 7 N dxz 97 -1.029980 4 C s
10 -0.846049 1 C s 26 0.790945 1 C dxz
80 0.718413 3 N dyz 68 0.681078 3 N s
Vector 192 Occ=0.000000D+00 E= 5.088046D+00
MO Center= 1.4D-01, 4.5D-01, 6.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.839245 3 N s 184 2.851899 7 N s
97 -2.364276 4 C s 157 2.144569 6 N py
188 -2.138332 7 N s 159 1.932416 6 N s
186 1.744914 7 N py 10 -1.592205 1 C s
126 1.549595 5 O s 155 -1.400171 6 N s
Vector 193 Occ=0.000000D+00 E= 5.111715D+00
MO Center= 1.2D-01, -5.0D-01, -1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.697195 3 N s 184 2.286005 7 N s
10 -2.199560 1 C s 155 1.874371 6 N s
188 1.658200 7 N s 97 -1.438902 4 C s
185 -1.441237 7 N px 159 -1.377191 6 N s
215 -1.240903 9 H s 25 -1.052468 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.129890D+00
MO Center= -2.8D-01, -5.2D-01, -1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.237688 3 N s 69 1.615218 3 N px
184 -1.554831 7 N s 215 1.454576 9 H s
99 1.395660 4 C py 64 -1.237658 3 N s
82 -1.217590 3 N dxx 155 -1.093125 6 N s
6 -1.008074 1 C s 12 -0.879159 1 C py
Vector 195 Occ=0.000000D+00 E= 5.142986D+00
MO Center= 6.0D-01, -1.0D-02, 9.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.316494 6 N s 170 -2.040760 6 N dxy
157 1.609015 6 N py 156 -1.558752 6 N px
93 -1.474055 4 C s 126 1.436500 5 O s
14 -1.403279 1 C s 98 -1.386501 4 C px
101 1.293509 4 C s 186 1.237752 7 N py
Vector 196 Occ=0.000000D+00 E= 5.206691D+00
MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.488688 5 O pz 121 -1.203205 5 O pz
129 -0.872923 5 O pz 10 0.622500 1 C s
133 0.503376 5 O pz 171 0.481162 6 N dxz
84 -0.477294 3 N dxz 104 -0.469915 4 C pz
78 0.423294 3 N dxz 165 -0.378288 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.236677D+00
MO Center= -9.5D-02, 1.5D-01, 1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.642439 7 N s 83 -2.646535 3 N dxy
99 -2.085843 4 C py 126 1.920997 5 O s
170 -1.852304 6 N dxy 77 1.529716 3 N dxy
12 -1.374586 1 C py 157 1.305595 6 N py
185 -1.266533 7 N px 43 -1.182456 2 O s
Vector 198 Occ=0.000000D+00 E= 5.274858D+00
MO Center= 4.6D-01, -1.3D-01, 1.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.452117 6 N s 184 -4.926139 7 N s
159 -3.560544 6 N s 188 2.702018 7 N s
186 -2.511710 7 N py 12 2.144075 1 C py
39 1.643377 2 O s 68 1.606219 3 N s
199 1.516669 7 N dxy 190 1.484702 7 N py
Vector 199 Occ=0.000000D+00 E= 5.294348D+00
MO Center= 6.4D-03, -4.1D-01, 6.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.611305 7 N s 155 -3.934514 6 N s
185 -1.655926 7 N px 126 1.448062 5 O s
11 -1.416878 1 C px 97 1.412793 4 C s
98 1.378381 4 C px 188 1.330793 7 N s
68 1.178496 3 N s 199 -1.172402 7 N dxy
Vector 200 Occ=0.000000D+00 E= 5.319061D+00
MO Center= 9.8D-01, 1.2D-01, 9.3D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.910579 6 N s 101 1.781498 4 C s
188 1.737346 7 N s 99 1.643006 4 C py
11 -1.503467 1 C px 97 1.424538 4 C s
14 -1.355859 1 C s 186 -1.283838 7 N py
93 -1.266121 4 C s 170 -1.191197 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.390768D+00
MO Center= -2.3D-01, 1.0D+00, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.428405 7 N s 10 2.235421 1 C s
159 1.887484 6 N s 14 1.728225 1 C s
11 1.481904 1 C px 70 -1.353924 3 N py
101 -1.358341 4 C s 98 -1.239760 4 C px
97 -1.207085 4 C s 83 -1.123897 3 N dxy
Vector 202 Occ=0.000000D+00 E= 5.595761D+00
MO Center= 9.2D-01, -4.4D-01, 1.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.274036 7 N s 155 -3.579450 6 N s
159 3.066480 6 N s 188 -2.808374 7 N s
25 2.190713 1 C dxy 101 -2.065800 4 C s
180 -2.006663 7 N s 97 -1.884181 4 C s
203 -1.565531 7 N dzz 225 1.553035 10 H s
Vector 203 Occ=0.000000D+00 E= 5.730246D+00
MO Center= 1.9D-01, 1.7D-01, 1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.709269 9 H s 72 2.483256 3 N s
112 -2.018293 4 C dxy 152 1.764765 6 N px
10 -1.712841 1 C s 184 1.670098 7 N s
159 -1.573297 6 N s 225 -1.544431 10 H s
69 1.514642 3 N px 65 1.416725 3 N px
Vector 204 Occ=0.000000D+00 E= 5.791778D+00
MO Center= -9.8D-02, 3.1D-02, 1.9D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.921892 7 N s 159 -2.467653 6 N s
98 1.812730 4 C px 114 -1.772787 4 C dyy
97 1.669336 4 C s 126 1.630920 5 O s
170 1.558460 6 N dxy 225 -1.542435 10 H s
156 1.504558 6 N px 112 -1.477037 4 C dxy
Vector 205 Occ=0.000000D+00 E= 5.823853D+00
MO Center= 9.0D-02, -1.3D+00, 3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.868320 7 N s 27 -1.370072 1 C dyy
12 -1.193223 1 C py 205 -1.166698 8 H s
11 -1.157396 1 C px 159 -1.135466 6 N s
153 1.075843 6 N py 36 -1.027498 2 O px
25 -0.985440 1 C dxy 182 0.961625 7 N py
Vector 206 Occ=0.000000D+00 E= 5.903598D+00
MO Center= -1.9D-01, -1.3D-01, -5.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.340371 6 N s 112 2.276902 4 C dxy
184 -2.079283 7 N s 11 1.565903 1 C px
7 1.480376 1 C px 25 1.451432 1 C dxy
188 -1.352798 7 N s 27 -1.285771 1 C dyy
82 1.280893 3 N dxx 114 -1.202178 4 C dyy
Vector 207 Occ=0.000000D+00 E= 5.984759D+00
MO Center= 2.8D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.661220 3 N s 225 3.225924 10 H s
155 -2.836947 6 N s 215 -2.766112 9 H s
170 -2.383604 6 N dxy 82 1.702980 3 N dxx
159 1.566989 6 N s 156 -1.528247 6 N px
226 1.498314 10 H s 160 -1.455456 6 N px
Vector 208 Occ=0.000000D+00 E= 6.265251D+00
MO Center= -2.9D-01, -1.7D+00, -1.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.282002 3 N s 155 2.038716 6 N s
27 -1.861852 1 C dyy 8 1.523251 1 C py
37 1.523712 2 O py 25 -1.298273 1 C dxy
36 1.301268 2 O px 7 1.086502 1 C px
170 1.075160 6 N dxy 114 -0.994610 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.600107D+00
MO Center= -3.6D-01, 1.7D+00, -2.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.329027 4 C dyy 95 2.823929 4 C py
124 2.352484 5 O py 112 -2.301420 4 C dxy
93 2.168304 4 C s 126 -1.716972 5 O s
143 -1.659704 5 O dyy 155 -1.537437 6 N s
128 1.463996 5 O py 159 1.281320 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843292D+00
MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.869156 5 O dxz 142 -0.977777 5 O dxz
138 0.592685 5 O dyz 113 0.500780 4 C dxz
144 -0.310149 5 O dyz 86 0.225536 3 N dyz
171 0.169942 6 N dxz 173 -0.167862 6 N dyz
158 -0.148303 6 N pz 115 0.143590 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.904396D+00
MO Center= -4.9D-01, 1.7D+00, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.187472 4 C dyy 112 1.178328 4 C dxy
126 0.998830 5 O s 139 -0.852190 5 O dzz
134 0.833176 5 O dxx 95 -0.812863 4 C py
159 -0.792515 6 N s 188 0.788634 7 N s
99 -0.778193 4 C py 93 -0.649396 4 C s
Vector 212 Occ=0.000000D+00 E= 6.923446D+00
MO Center= -4.6D-01, -1.7D+00, -5.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.021520 1 C dxy 47 -0.810543 2 O dxx
52 0.810545 2 O dzz 49 -0.736834 2 O dxz
24 -0.717486 1 C dxx 27 0.608057 1 C dyy
184 -0.599693 7 N s 58 -0.584510 2 O dzz
85 0.576889 3 N dyy 70 -0.564779 3 N py
Vector 213 Occ=0.000000D+00 E= 6.968350D+00
MO Center= -4.7D-01, -2.2D+00, -5.4D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.930871 2 O dyz 184 -1.500800 7 N s
57 -1.337684 2 O dyz 68 0.826931 3 N s
11 0.716534 1 C px 28 -0.658627 1 C dyz
97 -0.522212 4 C s 42 -0.488336 2 O pz
27 0.425565 1 C dyy 39 -0.414847 2 O s
Vector 214 Occ=0.000000D+00 E= 7.086337D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.912286 5 O dyz 144 -1.423951 5 O dyz
115 -0.997989 4 C dyz 136 -0.594457 5 O dxz
129 0.540065 5 O pz 142 0.444402 5 O dxz
113 0.359028 4 C dxz 84 -0.294188 3 N dxz
171 0.259682 6 N dxz 215 0.244183 9 H s
Vector 215 Occ=0.000000D+00 E= 7.133972D+00
MO Center= -4.7D-01, -2.3D+00, -5.1D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.195440 2 O s 25 -1.674609 1 C dxy
205 -1.408218 8 H s 49 1.368352 2 O dxz
24 -1.244128 1 C dxx 40 -1.217761 2 O px
48 1.131000 2 O dxy 55 -1.014545 2 O dxz
41 0.987268 2 O py 54 -0.975270 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.277467D+00
MO Center= -4.8D-01, -3.6D-01, -3.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.433061 2 O s 126 3.448332 5 O s
114 -1.640615 4 C dyy 128 -1.616477 5 O py
27 -1.493507 1 C dyy 159 -1.370666 6 N s
41 1.233045 2 O py 48 -1.225813 2 O dxy
54 1.231112 2 O dxy 111 -1.231656 4 C dxx
Vector 217 Occ=0.000000D+00 E= 7.306749D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.356214 4 C dxy 135 -1.703013 5 O dxy
141 1.633735 5 O dxy 184 -1.106712 7 N s
127 -1.063648 5 O px 159 0.966278 6 N s
114 0.907083 4 C dyy 111 -0.684949 4 C dxx
64 -0.663407 3 N s 151 0.623768 6 N s
Vector 218 Occ=0.000000D+00 E= 7.369641D+00
MO Center= -4.9D-01, 8.6D-03, -3.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.587727 5 O s 39 -4.715447 2 O s
99 -2.754904 4 C py 128 -2.317022 5 O py
184 2.227439 7 N s 114 -2.161379 4 C dyy
12 -1.911616 1 C py 159 -1.809991 6 N s
111 -1.649779 4 C dxx 27 1.632161 1 C dyy
Vector 219 Occ=0.000000D+00 E= 7.420899D+00
MO Center= -4.7D-01, -1.9D+00, -5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.153128 5 O s 39 -2.868235 2 O s
12 -2.706125 1 C py 41 -2.247823 2 O py
27 1.508294 1 C dyy 99 -1.455002 4 C py
114 -1.444998 4 C dyy 40 -1.374509 2 O px
128 -1.314972 5 O py 205 -1.320563 8 H s
Vector 220 Occ=0.000000D+00 E= 8.782507D+00
MO Center= -5.6D-02, -8.4D-01, 4.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.025940 1 C s 6 5.508195 1 C s
97 3.467156 4 C s 18 -3.077069 1 C dxx
23 -3.080076 1 C dzz 21 -3.047213 1 C dyy
27 -3.011493 1 C dyy 24 -2.957198 1 C dxx
29 -2.897886 1 C dzz 72 -2.107653 3 N s
Vector 221 Occ=0.000000D+00 E= 8.871627D+00
MO Center= -1.3D-01, 1.0D+00, -6.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.031410 4 C s 93 5.437140 4 C s
159 -3.790778 6 N s 114 -3.193727 4 C dyy
188 3.176835 7 N s 108 -3.050379 4 C dyy
110 -3.014492 4 C dzz 105 -2.988129 4 C dxx
116 -2.840104 4 C dzz 111 -2.815205 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273192D+01
MO Center= 1.1D+00, -1.0D-01, 1.6D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.001803 7 N s 155 -6.049897 6 N s
188 -4.996483 7 N s 180 4.748610 7 N s
159 4.386408 6 N s 151 -3.946917 6 N s
14 2.771292 1 C s 101 -2.488018 4 C s
192 -2.427870 7 N dxx 197 -2.436781 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.280153D+01
MO Center= -8.7D-01, 2.4D-02, 2.3D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.748845 3 N s 64 6.444398 3 N s
81 -3.267582 3 N dzz 79 -3.226487 3 N dyy
76 -3.201605 3 N dxx 82 -2.990396 3 N dxx
85 -2.922618 3 N dyy 87 -2.809440 3 N dzz
72 -1.942420 3 N s 60 -1.881887 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287372D+01
MO Center= 1.2D+00, 7.3D-02, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.187282 6 N s 155 4.976777 6 N s
180 4.756015 7 N s 184 4.098803 7 N s
166 -2.507563 6 N dyy 168 -2.464451 6 N dzz
163 -2.425394 6 N dxx 195 -2.205484 7 N dyy
172 -2.136198 6 N dyy 197 -2.131232 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.766720D+01
MO Center= -4.7D-01, -1.9D+00, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.302149 2 O s 39 6.146234 2 O s
50 -3.167533 2 O dyy 47 -3.148466 2 O dxx
52 -3.161365 2 O dzz 53 -2.649592 2 O dxx
56 -2.646721 2 O dyy 58 -2.640396 2 O dzz
122 2.497586 5 O s 43 -2.342704 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777803D+01
MO Center= -5.0D-01, 1.9D+00, -3.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.953396 5 O s 122 7.065964 5 O s
137 -3.171877 5 O dyy 134 -3.153637 5 O dxx
139 -3.159196 5 O dzz 39 -2.817886 2 O s
99 -2.792634 4 C py 140 -2.792972 5 O dxx
145 -2.790343 5 O dzz 143 -2.656594 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.577128D+01
MO Center= -1.1D-01, 9.0D-01, -3.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.751324 4 C s 93 4.842278 4 C s
159 -4.461908 6 N s 89 -4.298664 4 C s
188 3.798047 7 N s 10 -3.234483 1 C s
111 -3.205148 4 C dxx 114 -3.184985 4 C dyy
116 -3.184721 4 C dzz 110 -2.712337 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.582704D+01
MO Center= -5.9D-02, -7.5D-01, 4.8D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.115022 1 C s 97 5.186359 4 C s
6 4.969289 1 C s 2 -4.307449 1 C s
29 -3.191174 1 C dzz 27 -3.050385 1 C dyy
24 -3.001489 1 C dxx 23 -2.717753 1 C dzz
18 -2.612042 1 C dxx 21 -2.590228 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.022728D+01
MO Center= 8.2D-01, -2.7D-01, 1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.625055 7 N s 180 4.133962 7 N s
188 -3.616422 7 N s 176 -3.421264 7 N s
68 3.213387 3 N s 155 3.079177 6 N s
151 2.680681 6 N s 147 -2.138076 6 N s
201 -2.109922 7 N dyy 203 -2.052690 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.120689D+01
MO Center= 9.2D-01, 5.8D-02, 1.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.169547 6 N s 184 -7.138226 7 N s
188 5.655892 7 N s 159 -4.924070 6 N s
68 3.828901 3 N s 147 -3.176043 6 N s
101 3.069268 4 C s 151 3.061978 6 N s
180 -2.887432 7 N s 14 -2.866306 1 C s
Vector 231 Occ=0.000000D+00 E= 5.128790D+01
MO Center= -3.1D-01, 2.0D-01, 2.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.130989 3 N s 155 -4.313891 6 N s
64 4.115851 3 N s 60 -3.814688 3 N s
159 3.097106 6 N s 82 -2.835719 3 N dxx
72 -2.757323 3 N s 85 -2.671197 3 N dyy
151 -2.608890 6 N s 87 -2.519435 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.703629D+01
MO Center= -4.8D-01, 1.5D-01, -4.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.356535 5 O s 39 4.011402 2 O s
122 3.719814 5 O s 35 3.651517 2 O s
118 -3.157473 5 O s 31 -2.978712 2 O s
117 1.976655 5 O s 30 1.862943 2 O s
140 -1.852567 5 O dxx 145 -1.857454 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.736721D+01
MO Center= -4.8D-01, -1.3D-01, -4.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.117602 5 O s 39 -5.363795 2 O s
35 -3.734307 2 O s 122 3.373709 5 O s
31 3.182167 2 O s 118 -2.992563 5 O s
184 2.655217 7 N s 99 -2.443748 4 C py
155 -2.279424 6 N s 30 -1.982205 2 O s
center of mass
--------------
x = 0.02120778 y = 0.02120930 z = -0.00774175
moments of inertia (a.u.)
------------------
803.362588396524 -7.282133423005 -2.215329313496
-7.282133423005 237.265247716270 2.446524074011
-2.215329313496 2.446524074011 1038.398982587219
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.810799 -0.383585 -0.383585 -0.043628
1 0 1 0 -0.923076 -0.442603 -0.442603 -0.037870
1 0 0 1 0.246196 0.174865 0.174865 -0.103534
2 2 0 0 -23.594354 -78.966710 -78.966710 134.339066
2 1 1 0 8.165626 -2.562067 -2.562067 13.289759
2 1 0 1 -0.660603 -0.627775 -0.627775 0.594948
2 0 2 0 -36.518398 -225.392181 -225.392181 414.265964
2 0 1 1 -1.630536 0.790844 0.790844 -3.212225
2 0 0 2 -29.659592 -15.318985 -15.318985 0.978377
Line search:
step= 1.00 grad=-1.2D-05 hess= 2.3D-06 energy= -392.700743 mode=downhill
new step= 2.58 predicted energy= -392.700749
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 C 6.0000 -0.05208171 -1.04574311 0.00280597
2 O 8.0000 -0.47486491 -2.31355269 -0.05599265
3 N 7.0000 -0.90454901 0.03379467 0.01766914
4 C 6.0000 -0.12051031 1.19702503 -0.00662243
5 O 8.0000 -0.49288732 2.34521646 -0.03261051
6 N 7.0000 1.14014110 0.67368610 0.00846139
7 N 7.0000 1.18112047 -0.70585537 0.02021427
8 H 1.0000 -1.27315775 -2.43006594 0.46635418
9 H 1.0000 -1.89348679 0.03886259 -0.15826688
10 H 1.0000 1.98928214 1.20688037 0.00563632
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.4308912319
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0717044369 -0.0225698634 -0.1768533232
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 287.5
Time prior to 1st pass: 287.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7007182268 -6.95D+02 6.11D-05 2.06D-04 294.8
d= 0,ls=0.0,diis 2 -392.7007478948 -2.97D-05 1.41D-05 6.68D-06 301.9
d= 0,ls=0.0,diis 3 -392.7007490919 -1.20D-06 4.74D-06 3.40D-06 309.0
d= 0,ls=0.0,diis 4 -392.7007493831 -2.91D-07 2.37D-06 3.30D-07 315.9
Total DFT energy = -392.700749383144
One electron energy = -1133.918970361895
Coulomb energy = 488.607270890071
Exchange-Corr. energy = -49.819941143174
Nuclear repulsion energy = 302.430891231853
Numeric. integr. density = 52.000000194043
Total iterative time = 28.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970261D+01
MO Center= -4.7D-01, -2.3D+00, -5.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553966 2 O s 31 0.464508 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960429D+01
MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553954 5 O s 118 0.464626 5 O s
126 0.029011 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482534D+01
MO Center= 1.1D+00, 6.7D-01, 8.5D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560351 6 N s 147 0.458802 6 N s
155 0.039314 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482266D+01
MO Center= -9.0D-01, 3.4D-02, 1.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560342 3 N s 60 0.458804 3 N s
68 0.038295 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479338D+01
MO Center= 1.2D+00, -7.1D-01, 2.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560363 7 N s 176 0.458778 7 N s
184 0.041421 7 N s 188 -0.030842 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069441D+01
MO Center= -5.2D-02, -1.0D+00, 2.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566486 1 C s 2 0.453240 1 C s
10 0.067818 1 C s 6 0.028049 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069249D+01
MO Center= -1.2D-01, 1.2D+00, -6.6D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566495 4 C s 89 0.453288 4 C s
97 0.068822 4 C s 93 0.026682 4 C s
Vector 8 Occ=2.000000D+00 E=-1.257693D+00
MO Center= -2.4D-01, -1.3D+00, 1.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.391041 2 O s 39 0.242146 2 O s
6 0.209292 1 C s 64 0.161868 3 N s
180 0.148414 7 N s 151 0.140617 6 N s
31 -0.133722 2 O s 93 0.103066 4 C s
10 0.095935 1 C s 2 -0.087494 1 C s
Vector 9 Occ=2.000000D+00 E=-1.210747D+00
MO Center= -7.1D-02, -6.2D-03, 6.2D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.292765 2 O s 151 -0.228066 6 N s
122 -0.219259 5 O s 39 0.213047 2 O s
93 -0.202923 4 C s 126 -0.169939 5 O s
64 -0.151940 3 N s 180 -0.127986 7 N s
31 -0.100168 2 O s 97 -0.096888 4 C s
Vector 10 Occ=2.000000D+00 E=-1.149847D+00
MO Center= -4.6D-02, 1.2D+00, -1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397468 5 O s 126 0.265298 5 O s
180 -0.200876 7 N s 151 -0.165329 6 N s
118 -0.136864 5 O s 35 0.121255 2 O s
93 0.118365 4 C s 95 0.108984 4 C py
91 0.092696 4 C py 117 -0.088326 5 O s
Vector 11 Occ=2.000000D+00 E=-1.047779D+00
MO Center= -2.6D-01, 8.0D-02, -6.7D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425799 3 N s 151 -0.228182 6 N s
68 0.177044 3 N s 180 -0.170018 7 N s
60 -0.145959 3 N s 155 -0.125489 6 N s
59 -0.094041 3 N s 184 -0.084273 7 N s
147 0.080780 6 N s 122 -0.080209 5 O s
Vector 12 Occ=2.000000D+00 E=-9.446525D-01
MO Center= 6.2D-01, -1.7D-02, 1.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.300049 6 N s 180 -0.290326 7 N s
6 -0.221648 1 C s 155 0.147107 6 N s
122 -0.137577 5 O s 93 0.134223 4 C s
184 -0.128057 7 N s 147 -0.101373 6 N s
176 0.097726 7 N s 7 -0.096776 1 C px
Vector 13 Occ=2.000000D+00 E=-7.677748D-01
MO Center= 1.3D-01, 3.5D-01, -1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.269348 4 C s 152 -0.200133 6 N px
65 0.167681 3 N px 215 -0.148509 9 H s
148 -0.137138 6 N px 225 -0.131529 10 H s
61 0.116964 3 N px 64 -0.113739 3 N s
68 -0.107174 3 N s 214 -0.106947 9 H s
Vector 14 Occ=2.000000D+00 E=-7.510923D-01
MO Center= -1.8D-01, -9.4D-01, 2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.265787 1 C s 37 0.178235 2 O py
180 -0.166833 7 N s 66 -0.140205 3 N py
36 0.136864 2 O px 153 0.135447 6 N py
205 -0.122168 8 H s 33 0.120382 2 O py
41 0.118763 2 O py 94 0.101526 4 C px
Vector 15 Occ=2.000000D+00 E=-6.995788D-01
MO Center= -5.4D-01, -6.4D-01, 6.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.203881 3 N py 8 -0.180145 1 C py
36 0.173442 2 O px 62 0.134198 3 N py
93 0.133514 4 C s 65 -0.130589 3 N px
4 -0.119746 1 C py 7 0.118709 1 C px
70 0.118104 3 N py 32 0.117299 2 O px
Vector 16 Occ=2.000000D+00 E=-6.170076D-01
MO Center= 1.7D-02, -3.0D-01, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.173578 6 N py 65 0.158351 3 N px
182 0.153956 7 N py 7 -0.137490 1 C px
94 -0.135737 4 C px 215 -0.130839 9 H s
38 -0.113347 2 O pz 149 -0.113499 6 N py
181 0.113347 7 N px 61 0.106648 3 N px
Vector 17 Occ=2.000000D+00 E=-6.023458D-01
MO Center= 1.1D-01, 1.1D-01, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.161436 6 N px 9 0.137212 1 C pz
67 0.136406 3 N pz 94 -0.129901 4 C px
225 0.127953 10 H s 215 -0.119232 9 H s
65 0.116474 3 N px 38 0.115309 2 O pz
148 0.109155 6 N px 96 0.107471 4 C pz
Vector 18 Occ=2.000000D+00 E=-5.838516D-01
MO Center= 4.2D-01, -1.6D-02, -1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 0.165851 10 H s 152 0.164822 6 N px
153 0.138898 6 N py 37 -0.132678 2 O py
65 0.121202 3 N px 8 0.115014 1 C py
148 0.111444 6 N px 182 -0.111957 7 N py
224 0.111040 10 H s 154 -0.102062 6 N pz
Vector 19 Occ=2.000000D+00 E=-5.440239D-01
MO Center= -3.5D-01, 1.2D-01, -4.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.231027 5 O s 124 0.212632 5 O py
39 0.191033 2 O s 93 -0.181719 4 C s
122 0.179925 5 O s 37 -0.176855 2 O py
120 0.149714 5 O py 41 -0.141793 2 O py
35 0.137003 2 O s 128 0.135448 5 O py
Vector 20 Occ=2.000000D+00 E=-5.233760D-01
MO Center= -3.8D-01, 5.1D-01, -8.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.208798 2 O pz 124 0.205433 5 O py
126 0.204736 5 O s 42 0.168248 2 O pz
95 -0.163651 4 C py 122 0.164048 5 O s
120 0.145888 5 O py 34 0.140673 2 O pz
128 0.132769 5 O py 39 -0.123762 2 O s
Vector 21 Occ=2.000000D+00 E=-4.859341D-01
MO Center= -3.0D-01, -1.0D+00, 1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.253471 2 O px 40 0.210227 2 O px
32 0.171307 2 O px 37 -0.164881 2 O py
41 -0.154995 2 O py 38 0.134570 2 O pz
42 0.130168 2 O pz 33 -0.112145 2 O py
96 -0.112452 4 C pz 125 -0.111796 5 O pz
Vector 22 Occ=2.000000D+00 E=-4.323473D-01
MO Center= 2.4D-01, 3.4D-01, -1.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.226914 5 O pz 183 -0.216952 7 N pz
129 0.192712 5 O pz 154 -0.178164 6 N pz
187 -0.175757 7 N pz 121 0.151920 5 O pz
38 0.150460 2 O pz 158 -0.149841 6 N pz
179 -0.140151 7 N pz 42 0.133741 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.231829D-01
MO Center= 8.9D-01, -1.6D-01, 6.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.270196 7 N px 180 0.253893 7 N s
185 0.230708 7 N px 184 0.215401 7 N s
177 0.189234 7 N px 123 0.142052 5 O px
182 -0.140711 7 N py 6 -0.136986 1 C s
151 -0.126376 6 N s 127 0.121176 5 O px
Vector 24 Occ=2.000000D+00 E=-3.989903D-01
MO Center= -3.7D-01, 1.1D-02, 1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.318840 3 N pz 71 0.291788 3 N pz
63 0.205914 3 N pz 154 -0.184731 6 N pz
158 -0.167781 6 N pz 38 -0.153040 2 O pz
42 -0.135693 2 O pz 125 -0.125291 5 O pz
150 -0.118455 6 N pz 129 -0.108235 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.566554D-01
MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.349388 5 O px 127 0.318002 5 O px
119 0.236815 5 O px 184 -0.175409 7 N s
66 0.137386 3 N py 159 -0.134400 6 N s
112 0.131187 4 C dxy 181 -0.114083 7 N px
124 0.103235 5 O py 182 0.101513 7 N py
Vector 26 Occ=2.000000D+00 E=-2.935879D-01
MO Center= 3.6D-01, 3.1D-01, 2.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.243992 6 N pz 154 0.236872 6 N pz
183 -0.223305 7 N pz 125 -0.220957 5 O pz
187 -0.217135 7 N pz 129 -0.205451 5 O pz
9 -0.180338 1 C pz 13 -0.164166 1 C pz
150 0.154363 6 N pz 121 -0.148420 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.514230D-02
MO Center= -2.3D+00, -1.9D+00, 5.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.401443 8 H s 188 -1.211100 7 N s
217 1.117190 9 H s 101 -0.718571 4 C s
16 0.693032 1 C py 15 0.522004 1 C px
206 0.351274 8 H s 73 0.294845 3 N px
72 -0.287023 3 N s 103 0.274698 4 C py
Vector 28 Occ=0.000000D+00 E= 6.614980D-03
MO Center= 1.2D+00, 7.9D-01, -5.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.994324 10 H s 188 -1.464700 7 N s
207 -1.189901 8 H s 14 1.091101 1 C s
160 -1.026675 6 N px 72 -1.018711 3 N s
217 0.949819 9 H s 161 -0.836908 6 N py
226 0.713530 10 H s 101 -0.566248 4 C s
Vector 29 Occ=0.000000D+00 E= 1.409142D-02
MO Center= -8.7D-01, -2.0D-01, 8.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.708371 9 H s 227 -1.606889 10 H s
73 1.557560 3 N px 14 -1.501125 1 C s
188 1.269484 7 N s 207 -1.267529 8 H s
160 1.177844 6 N px 216 0.826283 9 H s
10 -0.758223 1 C s 102 0.694612 4 C px
Vector 30 Occ=0.000000D+00 E= 3.949208D-02
MO Center= -3.9D-01, -4.8D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.286632 1 C s 16 2.002915 1 C py
17 1.453307 1 C pz 72 -1.276780 3 N s
73 -0.987843 3 N px 101 -0.954679 4 C s
103 0.913517 4 C py 104 0.914311 4 C pz
97 0.867780 4 C s 159 0.801848 6 N s
Vector 31 Occ=0.000000D+00 E= 4.478709D-02
MO Center= 2.4D-01, -4.9D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.285314 1 C s 101 4.895896 4 C s
72 -2.930254 3 N s 159 -2.088557 6 N s
188 -2.026370 7 N s 10 1.858966 1 C s
227 -1.478359 10 H s 97 1.275193 4 C s
130 -1.187338 5 O s 207 -1.139968 8 H s
Vector 32 Occ=0.000000D+00 E= 5.960292D-02
MO Center= 6.2D-01, 4.0D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.401780 1 C px 16 -2.271694 1 C py
103 -2.056266 4 C py 130 2.063603 5 O s
14 -1.907891 1 C s 72 1.758663 3 N s
217 1.630745 9 H s 101 -1.597598 4 C s
188 -1.490907 7 N s 97 -1.320754 4 C s
Vector 33 Occ=0.000000D+00 E= 6.546276D-02
MO Center= -3.1D-02, -7.1D-01, 1.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.307677 1 C px 72 3.012311 3 N s
14 -2.335759 1 C s 102 -1.505194 4 C px
101 -1.122468 4 C s 188 -1.019674 7 N s
190 1.018851 7 N py 43 0.968430 2 O s
217 0.965638 9 H s 207 0.951524 8 H s
Vector 34 Occ=0.000000D+00 E= 6.615814D-02
MO Center= -7.9D-01, -2.9D-01, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.341233 3 N s 14 -3.389242 1 C s
15 2.933762 1 C px 130 -2.299006 5 O s
103 2.055801 4 C py 207 1.847100 8 H s
73 1.267220 3 N px 102 -1.229598 4 C px
10 -1.208728 1 C s 99 1.036100 4 C py
Vector 35 Occ=0.000000D+00 E= 8.021292D-02
MO Center= -2.3D-01, 3.3D-01, -3.3D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.228003 1 C py 104 -1.682736 4 C pz
17 1.655397 1 C pz 72 -1.480345 3 N s
14 1.396839 1 C s 43 1.377657 2 O s
101 -1.145010 4 C s 188 -0.914175 7 N s
207 0.843726 8 H s 160 0.611838 6 N px
Vector 36 Occ=0.000000D+00 E= 8.360240D-02
MO Center= -2.2D-01, 8.1D-01, -5.4D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.337113 4 C s 159 -2.654823 6 N s
188 2.216160 7 N s 16 -2.049550 1 C py
14 -1.948105 1 C s 102 1.880216 4 C px
104 1.688882 4 C pz 15 -1.320904 1 C px
206 -0.728446 8 H s 162 -0.710777 6 N pz
Vector 37 Occ=0.000000D+00 E= 9.262771D-02
MO Center= -5.5D-01, -6.8D-01, 3.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.611136 1 C s 101 -4.857021 4 C s
159 4.616703 6 N s 207 -3.565534 8 H s
103 3.432149 4 C py 16 -3.269177 1 C py
43 -3.285199 2 O s 72 2.547270 3 N s
160 -2.546579 6 N px 15 -2.228230 1 C px
Vector 38 Occ=0.000000D+00 E= 1.041166D-01
MO Center= -4.8D-01, 9.3D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.252008 4 C px 159 -7.136658 6 N s
72 5.531603 3 N s 217 3.976121 9 H s
14 -3.171060 1 C s 15 2.979475 1 C px
227 -2.753585 10 H s 101 2.304310 4 C s
43 1.554579 2 O s 188 -1.115354 7 N s
Vector 39 Occ=0.000000D+00 E= 1.142781D-01
MO Center= 4.2D-01, -1.0D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.302263 4 C s 14 -18.349081 1 C s
188 18.209383 7 N s 159 -14.752986 6 N s
16 -10.426710 1 C py 103 -8.615196 4 C py
161 4.433138 6 N py 190 3.960600 7 N py
189 -2.349961 7 N px 15 -2.222434 1 C px
Vector 40 Occ=0.000000D+00 E= 1.273261D-01
MO Center= -6.5D-01, -3.9D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.188116 4 C s 14 -7.169612 1 C s
73 -4.294280 3 N px 97 2.574633 4 C s
15 2.513707 1 C px 74 -2.471074 3 N py
103 -2.306682 4 C py 10 1.912791 1 C s
217 -1.782024 9 H s 159 -1.462366 6 N s
Vector 41 Occ=0.000000D+00 E= 1.393181D-01
MO Center= 1.1D-01, -1.7D-02, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.563257 7 N s 159 -5.932223 6 N s
101 -4.802110 4 C s 14 4.283664 1 C s
161 3.658754 6 N py 190 2.553587 7 N py
74 2.138726 3 N py 73 1.928296 3 N px
217 1.570512 9 H s 10 -1.416333 1 C s
Vector 42 Occ=0.000000D+00 E= 1.432183D-01
MO Center= -8.6D-01, 2.3D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.612501 1 C s 101 -10.309550 4 C s
16 5.179070 1 C py 103 4.012737 4 C py
217 -3.351629 9 H s 73 -2.914636 3 N px
159 2.578027 6 N s 74 2.383623 3 N py
10 2.048541 1 C s 155 -1.569496 6 N s
Vector 43 Occ=0.000000D+00 E= 1.509134D-01
MO Center= 1.7D+00, 1.1D+00, 6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.520009 6 N px 73 4.515173 3 N px
227 -4.258814 10 H s 72 4.016277 3 N s
226 -2.676021 10 H s 97 2.346444 4 C s
217 2.227216 9 H s 161 2.079134 6 N py
216 1.690335 9 H s 188 -1.391613 7 N s
Vector 44 Occ=0.000000D+00 E= 1.767450D-01
MO Center= -1.9D-01, -6.3D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.465527 4 C s 188 -7.099967 7 N s
159 4.669028 6 N s 161 -3.826202 6 N py
15 -3.444218 1 C px 190 -2.917015 7 N py
16 -2.824479 1 C py 72 -2.636766 3 N s
14 -2.117577 1 C s 206 -2.111841 8 H s
Vector 45 Occ=0.000000D+00 E= 1.889880D-01
MO Center= 5.0D-01, -3.7D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.252034 4 C s 159 -3.052314 6 N s
189 2.230029 7 N px 206 2.228906 8 H s
160 -2.153671 6 N px 43 -2.045818 2 O s
103 -2.032382 4 C py 161 1.914540 6 N py
72 -1.808042 3 N s 97 -1.515703 4 C s
Vector 46 Occ=0.000000D+00 E= 1.955449D-01
MO Center= 8.2D-02, -6.9D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.633061 1 C s 101 -4.570187 4 C s
14 3.638010 1 C s 74 3.043002 3 N py
97 -2.906005 4 C s 159 2.653643 6 N s
15 -2.628909 1 C px 102 2.183689 4 C px
189 1.828649 7 N px 207 -1.823822 8 H s
Vector 47 Occ=0.000000D+00 E= 1.997344D-01
MO Center= 4.6D-01, 6.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.553138 3 N s 97 -5.321199 4 C s
101 -4.140016 4 C s 159 3.290873 6 N s
73 2.250390 3 N px 189 2.113777 7 N px
188 -1.699133 7 N s 14 -1.621866 1 C s
75 -1.568330 3 N pz 160 -1.534168 6 N px
Vector 48 Occ=0.000000D+00 E= 2.084402D-01
MO Center= -4.6D-01, -5.8D-01, 6.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.276953 3 N s 101 -7.891187 4 C s
159 6.635705 6 N s 14 -5.308634 1 C s
10 -4.293082 1 C s 97 -2.722935 4 C s
207 2.417383 8 H s 15 2.401794 1 C px
216 -2.342738 9 H s 16 1.886749 1 C py
Vector 49 Occ=0.000000D+00 E= 2.207816D-01
MO Center= 6.2D-01, -2.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.542928 1 C px 102 -3.512856 4 C px
161 3.259450 6 N py 72 -3.212361 3 N s
74 -2.812475 3 N py 159 2.752360 6 N s
191 2.254912 7 N pz 73 -2.030427 3 N px
16 1.831625 1 C py 188 1.798719 7 N s
Vector 50 Occ=0.000000D+00 E= 2.290628D-01
MO Center= 3.4D-01, -6.2D-01, 8.2D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.602576 1 C s 16 4.953958 1 C py
190 -4.422030 7 N py 74 4.029113 3 N py
101 -3.792177 4 C s 72 -2.880157 3 N s
160 2.548411 6 N px 15 -2.390171 1 C px
10 2.356207 1 C s 159 2.117470 6 N s
Vector 51 Occ=0.000000D+00 E= 2.482044D-01
MO Center= 4.9D-02, -6.6D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.191253 6 N s 15 -3.595946 1 C px
190 -3.459889 7 N py 73 3.240758 3 N px
97 -3.248116 4 C s 188 -3.076493 7 N s
216 2.829042 9 H s 16 -2.653852 1 C py
14 -2.501137 1 C s 10 -2.230862 1 C s
Vector 52 Occ=0.000000D+00 E= 2.498896D-01
MO Center= -1.4D-01, -1.3D+00, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.468609 1 C s 16 4.636855 1 C py
159 -4.104074 6 N s 10 4.079623 1 C s
101 -3.255324 4 C s 161 3.230681 6 N py
97 2.740913 4 C s 15 2.637478 1 C px
45 -2.452625 2 O py 73 -2.383648 3 N px
Vector 53 Occ=0.000000D+00 E= 2.648000D-01
MO Center= -2.0D-01, 4.9D-01, 3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.518593 6 N s 73 -7.017553 3 N px
188 -5.668642 7 N s 216 -5.608477 9 H s
14 5.367076 1 C s 226 -4.940530 10 H s
10 4.261142 1 C s 97 4.025617 4 C s
160 2.765849 6 N px 217 -2.583826 9 H s
Vector 54 Occ=0.000000D+00 E= 2.684602D-01
MO Center= 2.9D-01, -1.2D+00, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.413712 6 N s 72 -7.301361 3 N s
206 -5.727887 8 H s 43 5.094500 2 O s
190 -4.549616 7 N py 44 -3.182910 2 O px
188 -2.616846 7 N s 46 2.539426 2 O pz
102 -2.500437 4 C px 216 2.171953 9 H s
Vector 55 Occ=0.000000D+00 E= 2.733597D-01
MO Center= 1.5D-02, -5.4D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.280582 6 N s 188 -5.807982 7 N s
190 -5.388665 7 N py 43 -4.505508 2 O s
161 -4.002648 6 N py 72 3.432439 3 N s
45 -2.610283 2 O py 97 2.291118 4 C s
216 -2.247434 9 H s 16 2.202006 1 C py
Vector 56 Occ=0.000000D+00 E= 2.851866D-01
MO Center= -2.0D-01, -3.5D-01, 2.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.628942 4 C s 159 -11.201065 6 N s
188 9.167804 7 N s 14 -8.358715 1 C s
72 -5.736844 3 N s 97 3.208031 4 C s
160 3.191553 6 N px 74 -3.155122 3 N py
43 2.675014 2 O s 103 -2.449095 4 C py
Vector 57 Occ=0.000000D+00 E= 2.899056D-01
MO Center= -2.5D-01, 1.6D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.852375 7 N s 159 17.189992 6 N s
72 -10.291580 3 N s 14 10.180175 1 C s
101 -6.988622 4 C s 190 -6.839864 7 N py
16 4.574123 1 C py 216 4.366072 9 H s
161 -4.341708 6 N py 10 4.235362 1 C s
Vector 58 Occ=0.000000D+00 E= 2.968354D-01
MO Center= 6.1D-01, 7.7D-02, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.891750 7 N s 159 -12.043197 6 N s
161 11.532762 6 N py 190 8.108920 7 N py
102 -5.274017 4 C px 73 3.728811 3 N px
226 -3.645144 10 H s 72 -3.329009 3 N s
216 3.187271 9 H s 43 -3.081645 2 O s
Vector 59 Occ=0.000000D+00 E= 3.197900D-01
MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.316641 1 C s 101 -3.657498 4 C s
159 3.328013 6 N s 104 -2.911152 4 C pz
43 -2.771640 2 O s 133 2.455958 5 O pz
17 2.396981 1 C pz 103 2.031044 4 C py
72 -1.748196 3 N s 46 -1.693770 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.256577D-01
MO Center= 2.8D-01, 5.3D-01, -4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.352757 3 N s 14 -7.873957 1 C s
101 7.527368 4 C s 160 6.764600 6 N px
73 6.718570 3 N px 159 -6.227025 6 N s
161 4.511031 6 N py 226 -4.491743 10 H s
155 3.666673 6 N s 103 -3.428556 4 C py
Vector 61 Occ=0.000000D+00 E= 3.392450D-01
MO Center= -5.1D-02, 1.6D+00, 2.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.332231 6 N s 188 -9.644741 7 N s
190 -4.974590 7 N py 14 -4.487203 1 C s
160 4.464273 6 N px 161 -4.280072 6 N py
102 -3.188190 4 C px 131 3.019622 5 O px
10 -2.639433 1 C s 101 2.615656 4 C s
Vector 62 Occ=0.000000D+00 E= 3.421424D-01
MO Center= 5.7D-02, 8.6D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.836388 6 N s 188 -28.251994 7 N s
14 16.743877 1 C s 101 -15.470101 4 C s
103 8.402894 4 C py 190 -7.656500 7 N py
161 -6.882733 6 N py 97 -5.581971 4 C s
10 5.414158 1 C s 43 -4.942003 2 O s
Vector 63 Occ=0.000000D+00 E= 3.529118D-01
MO Center= 2.5D-01, 1.1D-01, -9.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.151920 7 N s 159 -22.578702 6 N s
101 21.981401 4 C s 14 -19.177240 1 C s
16 -13.049300 1 C py 103 -9.634761 4 C py
190 8.865422 7 N py 160 -6.571084 6 N px
130 -5.739233 5 O s 161 4.913235 6 N py
Vector 64 Occ=0.000000D+00 E= 3.740843D-01
MO Center= -4.4D-02, -6.0D-01, -3.3D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.616509 4 C s 43 -7.576042 2 O s
72 -4.758894 3 N s 14 -4.580988 1 C s
188 4.581501 7 N s 97 3.809013 4 C s
16 -3.680930 1 C py 10 3.252707 1 C s
103 -3.220507 4 C py 189 -2.948198 7 N px
Vector 65 Occ=0.000000D+00 E= 3.823608D-01
MO Center= 4.4D-01, -2.5D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.210902 7 N s 159 11.520739 6 N s
160 -9.354723 6 N px 43 9.168077 2 O s
72 -6.381544 3 N s 73 -4.861546 3 N px
226 4.608064 10 H s 189 4.410911 7 N px
10 4.145671 1 C s 161 -3.627618 6 N py
Vector 66 Occ=0.000000D+00 E= 3.982004D-01
MO Center= -2.3D-01, 1.2D+00, -7.4D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.707270 5 O s 188 -9.444658 7 N s
97 -5.843314 4 C s 161 -4.893404 6 N py
74 -4.767520 3 N py 159 3.495803 6 N s
132 -3.390517 5 O py 101 -2.838550 4 C s
226 2.716473 10 H s 43 -2.180415 2 O s
Vector 67 Occ=0.000000D+00 E= 4.645063D-01
MO Center= -4.5D-01, -1.8D-02, -1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.309906 9 H s 72 -3.871380 3 N s
101 3.675347 4 C s 130 -3.561300 5 O s
226 3.275677 10 H s 159 -3.231306 6 N s
188 3.108757 7 N s 15 -3.074956 1 C px
12 -2.820270 1 C py 73 2.726821 3 N px
Vector 68 Occ=0.000000D+00 E= 5.070304D-01
MO Center= 5.4D-04, 4.2D-01, 4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.317922 6 N s 188 -14.099829 7 N s
97 -12.741599 4 C s 10 9.055985 1 C s
101 -7.252458 4 C s 190 -6.198076 7 N py
14 5.463388 1 C s 130 5.094052 5 O s
161 -4.405599 6 N py 226 -4.288532 10 H s
Vector 69 Occ=0.000000D+00 E= 5.240196D-01
MO Center= -8.3D-01, -1.4D+00, 2.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.573966 6 N s 188 -5.421198 7 N s
101 -5.264989 4 C s 206 -4.806376 8 H s
14 4.048995 1 C s 216 -3.092262 9 H s
73 -2.895443 3 N px 16 2.608398 1 C py
190 -2.452162 7 N py 103 2.026816 4 C py
Vector 70 Occ=0.000000D+00 E= 5.306399D-01
MO Center= -8.8D-02, -4.2D-01, 4.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.996371 6 N s 97 -6.628273 4 C s
101 -4.737768 4 C s 11 -3.806541 1 C px
184 3.163795 7 N s 14 2.570836 1 C s
190 -2.430285 7 N py 43 -2.103904 2 O s
93 1.815823 4 C s 188 -1.540928 7 N s
Vector 71 Occ=0.000000D+00 E= 5.542173D-01
MO Center= -1.4D-01, -5.8D-01, 1.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 22.295462 1 C s 97 11.026292 4 C s
72 -10.460611 3 N s 14 8.721457 1 C s
188 -8.637387 7 N s 6 -5.755531 1 C s
43 -3.960680 2 O s 159 3.953728 6 N s
68 -3.843098 3 N s 101 3.145828 4 C s
Vector 72 Occ=0.000000D+00 E= 5.704904D-01
MO Center= -3.2D-01, -1.5D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.238337 3 N px 97 -3.068366 4 C s
184 2.794600 7 N s 15 -2.476976 1 C px
10 -2.437054 1 C s 11 -2.418879 1 C px
74 2.031475 3 N py 161 -1.983806 6 N py
12 -1.954340 1 C py 226 1.839200 10 H s
Vector 73 Occ=0.000000D+00 E= 5.963322D-01
MO Center= -3.1D-01, -5.7D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.669321 1 C s 72 -5.595082 3 N s
97 4.774461 4 C s 14 4.666146 1 C s
68 -3.871979 3 N s 99 -3.001889 4 C py
11 -2.734033 1 C px 160 2.706827 6 N px
184 2.510477 7 N s 155 -2.450848 6 N s
Vector 74 Occ=0.000000D+00 E= 6.084751D-01
MO Center= 6.9D-01, -2.0D-02, -3.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.123693 7 N s 72 7.712161 3 N s
14 -7.529555 1 C s 97 6.723796 4 C s
101 6.447315 4 C s 68 5.764673 3 N s
159 -5.537813 6 N s 226 -5.000913 10 H s
16 -4.825753 1 C py 130 -4.123831 5 O s
Vector 75 Occ=0.000000D+00 E= 6.263216D-01
MO Center= 1.2D-02, -3.2D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.237656 4 C s 159 -11.269550 6 N s
188 9.610579 7 N s 99 -7.542967 4 C py
72 -6.564760 3 N s 10 -6.493650 1 C s
155 -5.376787 6 N s 68 -4.952728 3 N s
161 4.016104 6 N py 160 3.934217 6 N px
Vector 76 Occ=0.000000D+00 E= 6.416826D-01
MO Center= -1.2D-01, 6.9D-01, -4.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.580084 6 N s 226 -5.042025 10 H s
216 4.889099 9 H s 73 4.751236 3 N px
97 -4.256948 4 C s 102 -4.112071 4 C px
101 -3.768084 4 C s 161 3.765423 6 N py
98 -2.907162 4 C px 72 -2.386056 3 N s
Vector 77 Occ=0.000000D+00 E= 6.653180D-01
MO Center= -1.9D-01, 6.5D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.682677 6 N s 72 5.182996 3 N s
216 -5.158900 9 H s 73 -3.691640 3 N px
102 3.646565 4 C px 97 3.612042 4 C s
68 3.584141 3 N s 226 3.426060 10 H s
10 3.241286 1 C s 161 -3.023040 6 N py
Vector 78 Occ=0.000000D+00 E= 6.703702D-01
MO Center= 4.0D-01, 6.6D-02, -1.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.135990 4 C s 11 -4.378715 1 C px
130 -4.273033 5 O s 101 4.244922 4 C s
188 4.181949 7 N s 68 3.924112 3 N s
43 -3.713026 2 O s 99 3.559408 4 C py
93 -3.242570 4 C s 184 2.925481 7 N s
Vector 79 Occ=0.000000D+00 E= 6.966360D-01
MO Center= -7.4D-01, -4.9D-01, -6.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.847757 3 N s 10 -8.576530 1 C s
14 -7.571465 1 C s 184 -4.434929 7 N s
155 -4.232752 6 N s 98 4.054651 4 C px
6 3.183981 1 C s 159 -2.887399 6 N s
73 2.563644 3 N px 43 2.203879 2 O s
Vector 80 Occ=0.000000D+00 E= 7.127977D-01
MO Center= 2.6D-02, 2.8D-01, -3.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.304333 4 C s 12 4.998799 1 C py
98 3.756980 4 C px 160 2.967817 6 N px
159 -2.946176 6 N s 70 2.854488 3 N py
130 2.517148 5 O s 39 2.495092 2 O s
43 2.220522 2 O s 11 -2.137562 1 C px
Vector 81 Occ=0.000000D+00 E= 7.228188D-01
MO Center= 1.8D-01, 4.8D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.038386 4 C s 188 2.500694 7 N s
98 -1.866259 4 C px 73 -1.831776 3 N px
43 -1.786717 2 O s 184 1.735311 7 N s
68 -1.574264 3 N s 10 1.540903 1 C s
101 1.506197 4 C s 155 1.495116 6 N s
Vector 82 Occ=0.000000D+00 E= 7.239433D-01
MO Center= -3.7D-01, -6.2D-01, 8.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.473121 4 C s 14 6.810515 1 C s
72 6.660295 3 N s 188 -6.300860 7 N s
97 -5.292051 4 C s 68 5.064985 3 N s
73 3.704224 3 N px 12 -3.668682 1 C py
98 2.889986 4 C px 69 2.710361 3 N px
Vector 83 Occ=0.000000D+00 E= 7.413226D-01
MO Center= -2.4D-01, 4.4D-01, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.071322 4 C s 14 -5.930929 1 C s
99 5.413145 4 C py 130 -5.146767 5 O s
97 4.726700 4 C s 155 4.108157 6 N s
159 -3.846215 6 N s 12 2.942131 1 C py
103 -2.676505 4 C py 10 2.567251 1 C s
Vector 84 Occ=0.000000D+00 E= 7.673543D-01
MO Center= 1.2D-01, 4.4D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.376958 6 N s 68 5.023834 3 N s
101 3.094454 4 C s 43 2.723443 2 O s
11 2.281764 1 C px 72 2.103746 3 N s
99 1.908394 4 C py 98 1.890554 4 C px
14 -1.811474 1 C s 155 1.811438 6 N s
Vector 85 Occ=0.000000D+00 E= 7.860112D-01
MO Center= -2.3D-02, -9.1D-02, -4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.055715 6 N s 101 5.536330 4 C s
155 5.321288 6 N s 43 4.452573 2 O s
14 -3.621338 1 C s 11 2.924652 1 C px
160 2.803765 6 N px 68 2.603526 3 N s
12 2.404141 1 C py 10 -2.216355 1 C s
Vector 86 Occ=0.000000D+00 E= 7.945798D-01
MO Center= 5.9D-01, -5.2D-01, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.470193 6 N s 97 -4.805455 4 C s
155 -4.712165 6 N s 161 -4.094148 6 N py
12 3.633774 1 C py 43 3.486350 2 O s
226 2.961733 10 H s 68 -2.909149 3 N s
99 2.873143 4 C py 160 -2.681553 6 N px
Vector 87 Occ=0.000000D+00 E= 8.178489D-01
MO Center= 1.2D-01, -1.2D-01, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.977070 3 N s 72 -7.108295 3 N s
97 -6.316760 4 C s 159 6.131070 6 N s
160 -5.806668 6 N px 226 4.604620 10 H s
161 -3.223236 6 N py 64 -3.131678 3 N s
73 -3.077285 3 N px 188 -2.988457 7 N s
Vector 88 Occ=0.000000D+00 E= 8.309539D-01
MO Center= -3.7D-02, 2.5D-01, 1.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.086861 7 N s 155 8.357556 6 N s
10 -6.964821 1 C s 72 6.855085 3 N s
68 -5.670027 3 N s 73 5.695336 3 N px
160 4.627675 6 N px 216 3.847614 9 H s
188 -3.457407 7 N s 226 -2.899232 10 H s
Vector 89 Occ=0.000000D+00 E= 8.386535D-01
MO Center= 1.5D-01, 1.5D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.322565 1 C s 68 -9.065611 3 N s
97 7.789370 4 C s 184 -2.985394 7 N s
12 2.765452 1 C py 14 2.667121 1 C s
130 -2.635294 5 O s 155 -2.609923 6 N s
69 -2.155946 3 N px 64 1.932124 3 N s
Vector 90 Occ=0.000000D+00 E= 8.501132D-01
MO Center= 1.2D+00, -6.1D-01, 3.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.347936 7 N s 159 17.443199 6 N s
101 -8.121500 4 C s 14 8.061397 1 C s
97 -6.865234 4 C s 160 -4.978051 6 N px
161 -4.715595 6 N py 10 4.262148 1 C s
226 2.827080 10 H s 43 2.717059 2 O s
Vector 91 Occ=0.000000D+00 E= 8.669054D-01
MO Center= 8.3D-01, -2.2D-01, -1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.477776 7 N s 159 -9.367524 6 N s
101 5.657662 4 C s 14 -5.031160 1 C s
68 3.327359 3 N s 184 -2.638947 7 N s
16 -2.519679 1 C py 43 -2.354658 2 O s
10 -2.245619 1 C s 12 -2.137084 1 C py
Vector 92 Occ=0.000000D+00 E= 8.908672D-01
MO Center= 3.3D-01, -3.1D-01, 1.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.162433 6 N s 155 11.081444 6 N s
188 9.061713 7 N s 184 -7.784042 7 N s
97 -5.858802 4 C s 101 5.582744 4 C s
14 -5.521378 1 C s 190 4.425818 7 N py
186 -4.273696 7 N py 157 -2.994388 6 N py
Vector 93 Occ=0.000000D+00 E= 9.246782D-01
MO Center= -1.1D-01, -5.6D-01, -8.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.658354 7 N s 159 -9.878068 6 N s
184 -9.612930 7 N s 155 8.109718 6 N s
101 6.136279 4 C s 10 4.901766 1 C s
72 -4.760089 3 N s 14 -4.675010 1 C s
190 4.388685 7 N py 130 -3.757012 5 O s
Vector 94 Occ=0.000000D+00 E= 9.396608D-01
MO Center= 1.6D-01, -1.6D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.999041 7 N s 10 -8.017125 1 C s
68 6.039618 3 N s 11 -5.935264 1 C px
155 -5.574465 6 N s 185 -5.255955 7 N px
188 3.989963 7 N s 98 3.419820 4 C px
159 -2.911960 6 N s 14 2.669984 1 C s
Vector 95 Occ=0.000000D+00 E= 9.593736D-01
MO Center= 7.1D-01, 2.1D-02, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.828134 6 N s 188 -11.522979 7 N s
190 -4.495774 7 N py 155 -4.042879 6 N s
130 3.981980 5 O s 184 3.986659 7 N s
14 3.836006 1 C s 99 -3.818771 4 C py
12 -3.719353 1 C py 43 -3.735857 2 O s
Vector 96 Occ=0.000000D+00 E= 9.652885D-01
MO Center= -7.1D-02, -1.2D+00, 4.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.003039 2 O s 159 -5.642459 6 N s
12 4.865414 1 C py 184 -4.386508 7 N s
155 3.957152 6 N s 10 -3.360251 1 C s
72 3.042840 3 N s 188 2.622860 7 N s
99 2.469941 4 C py 130 -2.462245 5 O s
Vector 97 Occ=0.000000D+00 E= 1.014462D+00
MO Center= -2.4D-02, 3.3D-02, -4.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.735963 7 N s 184 -5.263945 7 N s
155 5.150346 6 N s 159 -3.983266 6 N s
68 3.506826 3 N s 99 3.487567 4 C py
130 -3.142316 5 O s 97 -2.583345 4 C s
14 -2.249471 1 C s 101 2.129355 4 C s
Vector 98 Occ=0.000000D+00 E= 1.031884D+00
MO Center= -1.4D-01, -8.4D-02, -6.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.123580 4 C s 155 -5.728798 6 N s
69 -5.448269 3 N px 10 5.382114 1 C s
68 -4.638948 3 N s 184 -4.377705 7 N s
99 -4.240604 4 C py 101 3.470190 4 C s
43 -3.045614 2 O s 72 -2.617380 3 N s
Vector 99 Occ=0.000000D+00 E= 1.055879D+00
MO Center= -2.0D-01, 2.9D-01, 4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.224493 4 C s 99 -6.225020 4 C py
126 4.436504 5 O s 39 3.968627 2 O s
130 3.765164 5 O s 68 -3.576089 3 N s
155 -3.283827 6 N s 93 -3.213351 4 C s
160 2.785259 6 N px 184 2.740723 7 N s
Vector 100 Occ=0.000000D+00 E= 1.076240D+00
MO Center= -1.9D-02, 6.5D-01, 3.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.524021 3 N px 130 -5.469908 5 O s
99 5.010325 4 C py 68 4.858522 3 N s
43 -3.569800 2 O s 39 3.363144 2 O s
215 2.862906 9 H s 188 2.543976 7 N s
128 2.418688 5 O py 12 -2.253325 1 C py
Vector 101 Occ=0.000000D+00 E= 1.096060D+00
MO Center= 1.6D-01, -2.9D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.103699 6 N s 184 -4.458009 7 N s
156 -4.311147 6 N px 10 3.476170 1 C s
43 -2.789740 2 O s 225 2.687941 10 H s
68 2.146105 3 N s 185 2.139878 7 N px
97 -2.064165 4 C s 188 -2.048780 7 N s
Vector 102 Occ=0.000000D+00 E= 1.108303D+00
MO Center= 3.2D-03, -2.4D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.592021 7 N s 97 8.147059 4 C s
155 -7.328220 6 N s 68 -6.708832 3 N s
99 -5.645416 4 C py 11 -5.056384 1 C px
156 4.624656 6 N px 159 -4.015746 6 N s
188 3.859114 7 N s 72 -3.770801 3 N s
Vector 103 Occ=0.000000D+00 E= 1.117570D+00
MO Center= -4.0D-01, -1.1D+00, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.474327 7 N s 101 7.222470 4 C s
14 -7.108359 1 C s 43 -6.289520 2 O s
16 -6.039273 1 C py 159 -5.599536 6 N s
97 -5.226638 4 C s 68 4.939235 3 N s
10 -3.688888 1 C s 39 3.361733 2 O s
Vector 104 Occ=0.000000D+00 E= 1.141966D+00
MO Center= -3.1D-01, -8.4D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.789908 7 N s 101 -3.982020 4 C s
14 3.923590 1 C s 155 -3.926535 6 N s
159 3.762096 6 N s 11 -3.361412 1 C px
188 -3.087666 7 N s 16 2.878499 1 C py
39 -2.542324 2 O s 103 1.839603 4 C py
Vector 105 Occ=0.000000D+00 E= 1.169917D+00
MO Center= -3.1D-01, -7.6D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.287414 1 C s 68 -5.970198 3 N s
101 4.643585 4 C s 97 4.075429 4 C s
126 -3.869645 5 O s 159 -3.256202 6 N s
14 -3.167146 1 C s 39 -3.103296 2 O s
11 -2.684976 1 C px 156 2.623505 6 N px
Vector 106 Occ=0.000000D+00 E= 1.179612D+00
MO Center= -3.1D-01, 8.3D-01, -5.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.368883 4 C s 12 6.638477 1 C py
68 -6.648685 3 N s 39 6.167077 2 O s
184 -5.360752 7 N s 10 4.387891 1 C s
69 -3.768547 3 N px 156 3.208448 6 N px
130 -2.899745 5 O s 11 2.620934 1 C px
Vector 107 Occ=0.000000D+00 E= 1.221515D+00
MO Center= -4.0D-01, 1.8D+00, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.474851 4 C s 68 2.262866 3 N s
129 -1.872622 5 O pz 133 1.328287 5 O pz
104 -1.316088 4 C pz 12 -1.291312 1 C py
72 1.115779 3 N s 126 1.081280 5 O s
71 -0.912428 3 N pz 17 0.833842 1 C pz
Vector 108 Occ=0.000000D+00 E= 1.222710D+00
MO Center= -6.0D-02, 8.3D-01, 2.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.118267 7 N s 10 -6.436337 1 C s
11 -4.939919 1 C px 68 -4.107276 3 N s
97 3.896034 4 C s 99 -3.332828 4 C py
126 3.083960 5 O s 159 -2.873191 6 N s
12 -2.643208 1 C py 72 2.483673 3 N s
Vector 109 Occ=0.000000D+00 E= 1.245259D+00
MO Center= -8.8D-02, 5.4D-01, 9.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.975988 1 C s 188 -6.672452 7 N s
97 -5.296568 4 C s 159 4.647163 6 N s
184 -3.695489 7 N s 14 3.373128 1 C s
70 2.663346 3 N py 126 2.344097 5 O s
39 -2.054152 2 O s 161 -2.059248 6 N py
Vector 110 Occ=0.000000D+00 E= 1.275612D+00
MO Center= -2.1D-01, 3.5D-01, -2.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.770390 7 N s 11 -6.905061 1 C px
155 -4.389854 6 N s 39 -3.920137 2 O s
97 3.366590 4 C s 70 3.111701 3 N py
10 -2.945812 1 C s 98 2.723447 4 C px
188 2.299322 7 N s 68 -2.240799 3 N s
Vector 111 Occ=0.000000D+00 E= 1.297641D+00
MO Center= -3.2D-01, -9.2D-04, -9.1D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.444194 4 C s 10 -6.660215 1 C s
126 -6.579842 5 O s 159 -6.423412 6 N s
39 5.491683 2 O s 184 -5.339067 7 N s
188 5.315508 7 N s 70 -5.239719 3 N py
11 4.936373 1 C px 155 4.833897 6 N s
Vector 112 Occ=0.000000D+00 E= 1.312789D+00
MO Center= 1.5D-02, -3.5D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.455114 4 C s 12 -8.531740 1 C py
39 -7.449640 2 O s 10 -4.296625 1 C s
157 -3.898177 6 N py 70 -3.600382 3 N py
68 3.429899 3 N s 99 -2.816027 4 C py
126 2.818056 5 O s 188 2.813668 7 N s
Vector 113 Occ=0.000000D+00 E= 1.347306D+00
MO Center= 4.3D-01, -2.0D-01, 2.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.033488 6 N s 184 9.478581 7 N s
10 7.826827 1 C s 157 7.161660 6 N py
188 -6.852541 7 N s 97 -5.971036 4 C s
126 5.465768 5 O s 12 -5.150650 1 C py
99 -3.854294 4 C py 186 3.760781 7 N py
Vector 114 Occ=0.000000D+00 E= 1.361536D+00
MO Center= -5.4D-02, -3.5D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.161290 7 N s 99 -3.956589 4 C py
126 3.722517 5 O s 157 3.571881 6 N py
155 -3.230113 6 N s 39 -3.130031 2 O s
68 -3.144048 3 N s 159 2.125144 6 N s
10 1.967948 1 C s 186 1.769375 7 N py
Vector 115 Occ=0.000000D+00 E= 1.393539D+00
MO Center= -4.4D-01, -7.1D-01, 2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.931107 1 C s 39 5.565706 2 O s
12 5.511172 1 C py 68 -4.539337 3 N s
126 -3.800469 5 O s 70 3.198132 3 N py
159 3.126236 6 N s 188 -3.071203 7 N s
72 -2.996932 3 N s 11 -2.936533 1 C px
Vector 116 Occ=0.000000D+00 E= 1.411011D+00
MO Center= -2.4D-01, 1.7D-01, 1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.080434 4 C s 99 8.236565 4 C py
126 -7.148312 5 O s 68 6.999793 3 N s
10 6.115047 1 C s 159 -4.654915 6 N s
155 4.613057 6 N s 184 -4.400827 7 N s
130 -4.281725 5 O s 101 3.771317 4 C s
Vector 117 Occ=0.000000D+00 E= 1.438098D+00
MO Center= -1.7D-01, 3.2D-01, -5.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.916063 4 C s 10 6.658427 1 C s
99 5.863093 4 C py 126 -5.806110 5 O s
155 4.452839 6 N s 226 -4.245487 10 H s
216 3.988867 9 H s 130 -3.642917 5 O s
69 3.507030 3 N px 184 -3.395508 7 N s
Vector 118 Occ=0.000000D+00 E= 1.473708D+00
MO Center= -2.2D-01, -1.4D-01, 2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.790225 5 O s 155 8.258196 6 N s
99 8.208848 4 C py 98 -6.842216 4 C px
159 6.055038 6 N s 156 -5.871604 6 N px
184 -3.579615 7 N s 130 -3.359309 5 O s
97 -3.176272 4 C s 10 -3.060898 1 C s
Vector 119 Occ=0.000000D+00 E= 1.485849D+00
MO Center= -1.8D-01, -1.1D-01, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.922352 1 C s 99 4.803423 4 C py
68 4.349394 3 N s 126 -4.328124 5 O s
188 -3.395958 7 N s 6 -2.463969 1 C s
24 -2.312019 1 C dxx 161 -2.242257 6 N py
216 -2.162118 9 H s 43 -2.047505 2 O s
Vector 120 Occ=0.000000D+00 E= 1.518989D+00
MO Center= 2.4D-01, 6.0D-01, -4.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.516344 4 C s 184 6.775383 7 N s
126 6.299179 5 O s 72 -4.620300 3 N s
99 -4.630464 4 C py 93 -4.297411 4 C s
157 4.183051 6 N py 114 -3.845813 4 C dyy
12 -3.353825 1 C py 101 3.197817 4 C s
Vector 121 Occ=0.000000D+00 E= 1.540816D+00
MO Center= -1.3D-01, -4.9D-01, 4.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.043129 1 C s 97 7.964618 4 C s
68 -7.093639 3 N s 72 -6.174662 3 N s
14 5.924770 1 C s 6 -5.239772 1 C s
24 -5.215428 1 C dxx 70 -4.638745 3 N py
69 -4.508005 3 N px 39 3.916696 2 O s
Vector 122 Occ=0.000000D+00 E= 1.553622D+00
MO Center= -3.6D-02, 9.2D-01, 3.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.653593 4 C s 10 6.868647 1 C s
72 -6.773647 3 N s 101 5.489791 4 C s
126 5.330896 5 O s 159 -5.261041 6 N s
93 -5.085592 4 C s 68 -4.726870 3 N s
70 4.691139 3 N py 111 -4.662992 4 C dxx
Vector 123 Occ=0.000000D+00 E= 1.579272D+00
MO Center= -1.2D-01, 2.1D-01, -2.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.868220 4 C s 68 -7.363981 3 N s
99 -6.709831 4 C py 126 6.035837 5 O s
69 -5.800738 3 N px 188 5.600601 7 N s
159 -5.406280 6 N s 101 4.326746 4 C s
93 -4.111826 4 C s 155 -3.453416 6 N s
Vector 124 Occ=0.000000D+00 E= 1.606685D+00
MO Center= 2.5D-01, 3.1D-01, 3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.873908 4 C s 155 -9.661141 6 N s
99 -8.529496 4 C py 156 8.450865 6 N px
159 -6.840500 6 N s 188 6.603834 7 N s
126 6.251321 5 O s 225 -5.313279 10 H s
98 5.111638 4 C px 68 -5.061124 3 N s
Vector 125 Occ=0.000000D+00 E= 1.653055D+00
MO Center= 6.0D-02, 1.2D-01, 3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.406317 3 N s 155 -5.899313 6 N s
184 -4.517594 7 N s 69 4.412046 3 N px
156 3.449384 6 N px 215 2.914355 9 H s
11 2.848102 1 C px 64 -2.449177 3 N s
98 2.231734 4 C px 126 -1.824613 5 O s
Vector 126 Occ=0.000000D+00 E= 1.663122D+00
MO Center= 2.2D-01, 3.4D-02, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.245163 7 N s 39 2.663319 2 O s
26 -2.136986 1 C dxz 200 -1.790396 7 N dxz
157 1.140440 6 N py 68 1.112268 3 N s
11 -1.104250 1 C px 206 -1.065027 8 H s
187 0.925732 7 N pz 155 0.875940 6 N s
Vector 127 Occ=0.000000D+00 E= 1.728580D+00
MO Center= 4.0D-01, 4.4D-01, 1.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.225576 7 N s 39 -2.564901 2 O s
155 2.284866 6 N s 12 -2.089898 1 C py
11 -1.885192 1 C px 156 -1.819817 6 N px
68 1.606139 3 N s 93 -1.474552 4 C s
70 1.458669 3 N py 202 1.437145 7 N dyz
Vector 128 Occ=0.000000D+00 E= 1.735794D+00
MO Center= -8.3D-02, 8.0D-01, 1.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.208239 3 N s 12 -5.752628 1 C py
69 5.738924 3 N px 10 -4.427527 1 C s
97 -4.103709 4 C s 72 3.709972 3 N s
184 3.617837 7 N s 156 -3.244842 6 N px
155 3.108801 6 N s 99 2.993158 4 C py
Vector 129 Occ=0.000000D+00 E= 1.811606D+00
MO Center= 1.8D-01, -3.8D-02, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.964639 4 C s 68 7.921178 3 N s
184 4.313675 7 N s 155 3.117382 6 N s
10 -3.094966 1 C s 157 2.572687 6 N py
69 2.458733 3 N px 99 2.360515 4 C py
159 2.330938 6 N s 161 -1.955776 6 N py
Vector 130 Occ=0.000000D+00 E= 1.851547D+00
MO Center= 3.7D-02, -8.1D-01, 1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.787775 1 C s 155 -2.739119 6 N s
12 2.675042 1 C py 97 2.569158 4 C s
70 2.279169 3 N py 185 2.104770 7 N px
188 -1.842976 7 N s 184 -1.796308 7 N s
68 -1.718831 3 N s 98 1.698234 4 C px
Vector 131 Occ=0.000000D+00 E= 1.870767D+00
MO Center= -4.2D-02, -5.9D-02, 9.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.663752 7 N s 10 -7.973715 1 C s
159 -5.199131 6 N s 14 -4.959779 1 C s
11 -4.677345 1 C px 101 4.652795 4 C s
185 -4.137656 7 N px 188 4.059153 7 N s
70 3.804664 3 N py 68 3.718759 3 N s
Vector 132 Occ=0.000000D+00 E= 1.932397D+00
MO Center= 2.9D-01, -3.2D-01, 1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.816425 7 N s 155 -9.117750 6 N s
68 -7.039688 3 N s 157 5.334455 6 N py
186 5.217851 7 N py 159 4.632711 6 N s
97 4.232162 4 C s 188 -4.185138 7 N s
99 -3.649215 4 C py 10 -3.266013 1 C s
Vector 133 Occ=0.000000D+00 E= 1.965567D+00
MO Center= 2.2D-01, 3.3D-01, 4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.839195 7 N s 68 7.959281 3 N s
12 -3.465255 1 C py 186 2.653407 7 N py
188 -2.227932 7 N s 157 2.074998 6 N py
180 -1.875919 7 N s 10 -1.843327 1 C s
27 -1.815041 1 C dyy 126 1.766219 5 O s
Vector 134 Occ=0.000000D+00 E= 1.979823D+00
MO Center= -1.4D-02, 2.1D-01, -4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.637543 3 N s 155 7.177301 6 N s
184 3.061033 7 N s 27 -2.572266 1 C dyy
12 -2.453750 1 C py 159 -2.245333 6 N s
87 -2.153942 3 N dzz 215 -1.884199 9 H s
114 -1.835095 4 C dyy 72 -1.768736 3 N s
Vector 135 Occ=0.000000D+00 E= 2.007731D+00
MO Center= 2.2D-01, -2.8D-01, 2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.746158 7 N s 68 -4.496901 3 N s
11 -4.064639 1 C px 185 -3.896761 7 N px
159 -3.825428 6 N s 155 -3.706282 6 N s
156 3.357358 6 N px 98 2.696953 4 C px
188 2.683093 7 N s 97 2.343175 4 C s
Vector 136 Occ=0.000000D+00 E= 2.028098D+00
MO Center= 4.1D-01, 2.7D-01, 1.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.247085 6 N s 159 -11.529441 6 N s
68 -11.468100 3 N s 184 -6.585481 7 N s
188 6.536750 7 N s 101 4.326741 4 C s
225 -4.194538 10 H s 72 4.161926 3 N s
14 -3.882014 1 C s 160 3.886394 6 N px
Vector 137 Occ=0.000000D+00 E= 2.055179D+00
MO Center= -8.2D-02, -9.3D-01, -3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.914298 7 N s 155 -7.136461 6 N s
11 -4.527904 1 C px 185 -3.639561 7 N px
97 2.767549 4 C s 68 -2.610146 3 N s
98 1.980656 4 C px 156 1.962759 6 N px
28 1.869578 1 C dyz 24 -1.765775 1 C dxx
Vector 138 Occ=0.000000D+00 E= 2.144727D+00
MO Center= 1.6D-01, -5.0D-02, -2.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.029894 9 H s 184 4.658002 7 N s
225 4.059953 10 H s 82 -3.548278 3 N dxx
99 3.541688 4 C py 10 -3.192558 1 C s
126 -3.099203 5 O s 114 2.970909 4 C dyy
39 -2.843501 2 O s 101 -2.542734 4 C s
Vector 139 Occ=0.000000D+00 E= 2.150919D+00
MO Center= 3.7D-01, 2.9D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.002217 6 N s 188 -5.404365 7 N s
114 4.882403 4 C dyy 225 3.724975 10 H s
215 3.637895 9 H s 126 -3.231029 5 O s
186 3.050721 7 N py 12 -2.856460 1 C py
172 -2.503971 6 N dyy 72 2.378294 3 N s
Vector 140 Occ=0.000000D+00 E= 2.190820D+00
MO Center= -2.3D-01, -1.1D+00, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.526694 2 O s 205 -5.982141 8 H s
68 5.215543 3 N s 188 3.554741 7 N s
40 -3.455509 2 O px 25 -3.353018 1 C dxy
184 -3.297379 7 N s 43 -2.431707 2 O s
64 -2.181618 3 N s 42 2.081887 2 O pz
Vector 141 Occ=0.000000D+00 E= 2.227089D+00
MO Center= 2.7D-01, -2.8D-01, -4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.979957 7 N s 188 -9.493328 7 N s
155 -6.910804 6 N s 159 6.223649 6 N s
68 -5.613546 3 N s 101 -3.722118 4 C s
25 3.161227 1 C dxy 14 3.095343 1 C s
72 3.043503 3 N s 198 -2.796027 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.240428D+00
MO Center= -2.0D-01, 4.3D-01, 7.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 3.630540 8 H s 188 3.358876 7 N s
39 -2.969191 2 O s 159 -2.902396 6 N s
115 2.277340 4 C dyz 184 -2.162735 7 N s
155 2.087016 6 N s 40 1.684919 2 O px
144 1.640721 5 O dyz 101 1.504514 4 C s
Vector 143 Occ=0.000000D+00 E= 2.259069D+00
MO Center= 3.0D-01, -3.7D-01, -2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.680082 7 N s 184 -5.310462 7 N s
39 -3.873129 2 O s 215 3.661817 9 H s
12 -3.621159 1 C py 14 -3.494924 1 C s
43 -2.701633 2 O s 201 2.461099 7 N dyy
16 -2.279085 1 C py 203 2.099017 7 N dzz
Vector 144 Occ=0.000000D+00 E= 2.285619D+00
MO Center= 7.1D-04, -6.2D-01, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.092982 6 N s 27 2.813111 1 C dyy
114 -2.758048 4 C dyy 225 -2.716068 10 H s
215 2.625266 9 H s 184 2.487218 7 N s
24 -2.388574 1 C dxx 70 -2.246463 3 N py
159 -2.136431 6 N s 199 2.057948 7 N dxy
Vector 145 Occ=0.000000D+00 E= 2.383137D+00
MO Center= 3.1D-01, 4.5D-01, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.069776 6 N s 188 -5.228413 7 N s
225 -5.242507 10 H s 155 -4.805125 6 N s
72 -4.083591 3 N s 169 3.934665 6 N dxx
112 3.836548 4 C dxy 215 3.719684 9 H s
39 -3.679778 2 O s 151 3.566933 6 N s
Vector 146 Occ=0.000000D+00 E= 2.531909D+00
MO Center= -1.7D-01, -1.1D+00, 2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.974854 2 O s 12 4.999229 1 C py
41 4.244531 2 O py 225 -3.993056 10 H s
27 -2.924044 1 C dyy 6 -2.790265 1 C s
11 2.601294 1 C px 157 2.594522 6 N py
24 -2.384832 1 C dxx 156 2.336090 6 N px
Vector 147 Occ=0.000000D+00 E= 2.596263D+00
MO Center= -3.2D-01, -1.1D+00, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.478747 1 C dxy 205 -3.033167 8 H s
159 -2.191956 6 N s 99 -1.860877 4 C py
68 1.710966 3 N s 188 1.700739 7 N s
215 1.674912 9 H s 69 1.651199 3 N px
126 1.569428 5 O s 70 -1.504152 3 N py
Vector 148 Occ=0.000000D+00 E= 2.670440D+00
MO Center= -1.2D-01, 1.4D+00, 1.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.796668 4 C dxy 159 -2.675345 6 N s
155 2.303391 6 N s 188 2.212059 7 N s
14 -1.939513 1 C s 25 1.689037 1 C dxy
101 1.613338 4 C s 141 1.618794 5 O dxy
172 -1.619502 6 N dyy 127 -1.453720 5 O px
Vector 149 Occ=0.000000D+00 E= 2.703735D+00
MO Center= -4.9D-01, 8.7D-01, 5.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.195124 5 O s 99 -6.158398 4 C py
128 -5.400291 5 O py 39 -4.950830 2 O s
12 -4.777806 1 C py 93 -3.854718 4 C s
114 -3.561494 4 C dyy 97 -3.239837 4 C s
155 -3.170557 6 N s 14 -3.035157 1 C s
Vector 150 Occ=0.000000D+00 E= 2.754921D+00
MO Center= -4.9D-01, -9.8D-01, 8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.810206 5 O s 184 6.544967 7 N s
39 -4.268525 2 O s 99 -4.181096 4 C py
155 -3.514291 6 N s 10 -3.404887 1 C s
128 -3.228679 5 O py 93 -2.987815 4 C s
25 -2.572973 1 C dxy 11 -2.555365 1 C px
Vector 151 Occ=0.000000D+00 E= 2.898971D+00
MO Center= -6.7D-02, 2.7D-01, 4.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.446297 4 C pz 69 1.276150 3 N px
9 1.171659 1 C pz 92 -1.014456 4 C pz
73 0.991110 3 N px 215 0.978456 9 H s
216 0.877043 9 H s 5 -0.824136 1 C pz
10 -0.806543 1 C s 100 -0.760684 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.931824D+00
MO Center= -1.0D-01, -2.2D-01, -8.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.104461 7 N s 9 -1.463384 1 C pz
11 -1.323876 1 C px 96 1.237390 4 C pz
39 -1.169790 2 O s 5 0.983362 1 C pz
10 -0.919578 1 C s 126 0.861609 5 O s
92 -0.821571 4 C pz 43 0.737152 2 O s
Vector 153 Occ=0.000000D+00 E= 3.064463D+00
MO Center= -3.5D-01, 2.7D-01, -9.6D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.371664 9 H s 225 -4.155287 10 H s
69 4.027052 3 N px 156 3.606581 6 N px
159 -3.573971 6 N s 188 2.825403 7 N s
184 2.610092 7 N s 39 2.186278 2 O s
72 1.843451 3 N s 27 -1.828195 1 C dyy
Vector 154 Occ=0.000000D+00 E= 3.175465D+00
MO Center= -1.4D-01, 4.0D-02, -4.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.883490 2 O s 126 5.831044 5 O s
184 -3.314459 7 N s 43 -3.034217 2 O s
130 -2.088564 5 O s 159 1.894883 6 N s
225 1.747577 10 H s 53 -1.665198 2 O dxx
58 -1.620001 2 O dzz 10 1.611831 1 C s
Vector 155 Occ=0.000000D+00 E= 3.234101D+00
MO Center= -2.6D-01, 1.5D+00, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.470812 5 O s 184 6.150714 7 N s
99 -5.613654 4 C py 39 -5.363830 2 O s
155 -5.026662 6 N s 157 2.996926 6 N py
145 -2.745976 5 O dzz 143 -2.731910 5 O dyy
140 -2.594235 5 O dxx 122 -2.501940 5 O s
Vector 156 Occ=0.000000D+00 E= 3.258613D+00
MO Center= -2.0D-01, -6.1D-01, -3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.228967 2 O s 159 -2.948074 6 N s
69 -2.794600 3 N px 12 2.641057 1 C py
114 2.602021 4 C dyy 126 -2.512701 5 O s
156 2.422468 6 N px 112 -2.338396 4 C dxy
188 2.278861 7 N s 225 -2.213176 10 H s
Vector 157 Occ=0.000000D+00 E= 3.280777D+00
MO Center= -4.6D-02, 3.1D-01, -1.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.045513 7 N s 10 2.027407 1 C s
107 1.341295 4 C dxz 11 1.083562 1 C px
20 -1.030229 1 C dxz 159 1.023685 6 N s
39 -1.005573 2 O s 188 -0.966211 7 N s
113 -0.891164 4 C dxz 156 -0.769203 6 N px
Vector 158 Occ=0.000000D+00 E= 3.309411D+00
MO Center= -1.4D-01, 4.9D-03, 5.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.559221 2 O s 184 1.607550 7 N s
188 1.333739 7 N s 68 -1.259101 3 N s
97 1.172982 4 C s 11 -1.130673 1 C px
22 1.110420 1 C dyz 43 -1.083189 2 O s
155 -0.953132 6 N s 107 0.928983 4 C dxz
Vector 159 Occ=0.000000D+00 E= 3.366846D+00
MO Center= -1.3D-01, -2.4D-01, 7.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.934370 2 O s 10 -1.638340 1 C s
97 1.294351 4 C s 20 1.150329 1 C dxz
205 -1.141703 8 H s 26 -1.123848 1 C dxz
215 -1.024231 9 H s 126 0.974318 5 O s
216 -0.884717 9 H s 69 -0.850213 3 N px
Vector 160 Occ=0.000000D+00 E= 3.383230D+00
MO Center= -3.2D-01, 1.2D-01, 1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.707436 4 C s 10 -3.517555 1 C s
155 -2.283793 6 N s 68 -2.228590 3 N s
99 -2.218389 4 C py 184 2.121971 7 N s
95 1.475863 4 C py 11 -1.387695 1 C px
130 1.350459 5 O s 74 -1.327728 3 N py
Vector 161 Occ=0.000000D+00 E= 3.406316D+00
MO Center= -7.9D-02, -3.5D-02, -9.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.743436 3 N s 97 -4.247774 4 C s
10 -3.910889 1 C s 39 -2.285296 2 O s
12 -2.238020 1 C py 69 2.136022 3 N px
159 1.801152 6 N s 155 1.747166 6 N s
156 -1.749064 6 N px 225 1.698515 10 H s
Vector 162 Occ=0.000000D+00 E= 3.441238D+00
MO Center= -6.4D-02, 1.6D-01, -1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.556633 6 N s 184 -3.739379 7 N s
68 2.779039 3 N s 126 -2.408076 5 O s
25 2.353607 1 C dxy 98 -2.302445 4 C px
99 2.296996 4 C py 156 -2.240106 6 N px
97 -2.053775 4 C s 11 2.000386 1 C px
Vector 163 Occ=0.000000D+00 E= 3.471606D+00
MO Center= -8.6D-02, 2.1D-01, 1.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.711770 7 N s 155 -2.382869 6 N s
126 2.280664 5 O s 10 -1.911175 1 C s
68 1.780340 3 N s 12 -1.763336 1 C py
98 1.743595 4 C px 112 -1.490730 4 C dxy
39 -1.405032 2 O s 69 1.213440 3 N px
Vector 164 Occ=0.000000D+00 E= 3.541066D+00
MO Center= -1.6D-01, 2.4D-01, -6.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.646027 3 N s 69 2.313752 3 N px
99 2.198035 4 C py 94 2.055496 4 C px
112 -2.058510 4 C dxy 25 1.948280 1 C dxy
98 1.764205 4 C px 27 -1.630627 1 C dyy
39 1.597126 2 O s 97 -1.463243 4 C s
Vector 165 Occ=0.000000D+00 E= 3.559137D+00
MO Center= 1.4D-01, -7.4D-02, 1.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.488736 1 C s 69 -2.806447 3 N px
72 -2.726039 3 N s 159 2.684564 6 N s
68 -2.575630 3 N s 70 2.353282 3 N py
155 -2.231379 6 N s 215 -2.051071 9 H s
126 1.859184 5 O s 97 -1.842841 4 C s
Vector 166 Occ=0.000000D+00 E= 3.582104D+00
MO Center= -1.5D-01, 1.8D-01, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.329659 4 C s 155 -2.887980 6 N s
10 -2.617601 1 C s 70 -2.621304 3 N py
99 -2.451823 4 C py 215 -2.228112 9 H s
39 -2.101295 2 O s 126 2.050422 5 O s
72 -1.933963 3 N s 112 1.903033 4 C dxy
Vector 167 Occ=0.000000D+00 E= 3.655278D+00
MO Center= 8.6D-02, -7.9D-01, 1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.872868 7 N s 39 -5.219148 2 O s
155 -3.866745 6 N s 159 -3.736544 6 N s
126 3.448678 5 O s 188 3.444974 7 N s
185 -2.859633 7 N px 7 -2.544320 1 C px
41 -2.509279 2 O py 101 2.480752 4 C s
Vector 168 Occ=0.000000D+00 E= 3.674416D+00
MO Center= 1.1D-01, 3.9D-01, -1.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.799819 5 O s 10 2.659780 1 C s
215 -1.701633 9 H s 95 1.548209 4 C py
188 -1.490183 7 N s 184 -1.423993 7 N s
159 1.337945 6 N s 72 -1.318861 3 N s
114 1.297290 4 C dyy 69 -1.206211 3 N px
Vector 169 Occ=0.000000D+00 E= 3.691977D+00
MO Center= 3.0D-01, 9.4D-02, -1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.705736 1 C s 39 -2.607995 2 O s
97 1.726094 4 C s 68 1.686525 3 N s
126 -1.643407 5 O s 8 -1.586085 1 C py
112 -1.544193 4 C dxy 95 1.132057 4 C py
24 -1.094763 1 C dxx 184 1.056472 7 N s
Vector 170 Occ=0.000000D+00 E= 3.768180D+00
MO Center= -1.4D-01, -7.0D-03, 5.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.669653 4 C s 10 2.405848 1 C s
68 -2.085919 3 N s 155 -1.900542 6 N s
99 -1.860796 4 C py 126 1.849544 5 O s
156 1.828114 6 N px 225 -1.363121 10 H s
159 -1.345343 6 N s 69 -1.120775 3 N px
Vector 171 Occ=0.000000D+00 E= 3.796700D+00
MO Center= -1.0D+00, -1.9D+00, 3.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.127127 5 O s 159 -1.980897 6 N s
12 -1.814670 1 C py 184 1.733554 7 N s
155 -1.713442 6 N s 188 1.676693 7 N s
10 -1.611516 1 C s 39 -1.327899 2 O s
25 1.286080 1 C dxy 99 -1.243895 4 C py
Vector 172 Occ=0.000000D+00 E= 3.850793D+00
MO Center= -4.4D-01, -1.4D-01, 2.4D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.438596 3 N s 99 3.570189 4 C py
69 3.183411 3 N px 126 -3.038472 5 O s
97 -3.006474 4 C s 10 -2.968789 1 C s
155 2.938317 6 N s 72 2.746055 3 N s
12 -2.549902 1 C py 156 -1.997428 6 N px
Vector 173 Occ=0.000000D+00 E= 3.910530D+00
MO Center= 2.9D-01, 7.0D-01, -5.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.538024 4 C s 184 2.985066 7 N s
112 -2.262885 4 C dxy 226 -2.016793 10 H s
188 1.935335 7 N s 157 1.895987 6 N py
93 -1.810182 4 C s 111 -1.641974 4 C dxx
160 1.642002 6 N px 70 1.453443 3 N py
Vector 174 Occ=0.000000D+00 E= 3.949232D+00
MO Center= 9.6D-01, -2.1D-01, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.080985 7 N s 155 -1.204308 6 N s
188 1.133367 7 N s 183 -1.091739 7 N pz
39 -1.056164 2 O s 11 -1.022877 1 C px
97 0.957482 4 C s 68 -0.933538 3 N s
179 0.873971 7 N pz 99 -0.847138 4 C py
Vector 175 Occ=0.000000D+00 E= 3.994474D+00
MO Center= -5.2D-01, -1.0D+00, 2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.064818 3 N s 155 3.578614 6 N s
99 3.308418 4 C py 184 -3.201855 7 N s
126 -2.703703 5 O s 97 -2.505594 4 C s
69 2.455846 3 N px 11 1.958413 1 C px
188 -1.649425 7 N s 72 1.591729 3 N s
Vector 176 Occ=0.000000D+00 E= 4.057489D+00
MO Center= -2.7D-01, -1.2D-02, -9.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.082927 3 N s 25 1.679076 1 C dxy
39 -1.623172 2 O s 69 1.492717 3 N px
216 1.323662 9 H s 12 -1.262806 1 C py
73 1.174240 3 N px 226 -1.146435 10 H s
72 1.059396 3 N s 160 0.776943 6 N px
Vector 177 Occ=0.000000D+00 E= 4.078425D+00
MO Center= -3.1D-01, -6.2D-02, -9.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.201480 1 C s 25 1.521023 1 C dxy
97 1.437519 4 C s 215 -1.295370 9 H s
72 -1.257286 3 N s 70 -1.230508 3 N py
39 -1.125798 2 O s 69 -1.043438 3 N px
67 -0.987759 3 N pz 99 -0.971448 4 C py
Vector 178 Occ=0.000000D+00 E= 4.102033D+00
MO Center= 8.2D-01, 3.0D-02, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.371308 1 C dxy 39 -1.300326 2 O s
157 1.053647 6 N py 184 1.040101 7 N s
154 -0.987686 6 N pz 158 0.884765 6 N pz
27 0.793342 1 C dyy 183 0.790092 7 N pz
159 0.764729 6 N s 150 0.754895 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.142559D+00
MO Center= 1.5D-01, 3.1D-01, -3.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.409440 3 N s 98 -2.650944 4 C px
155 2.456180 6 N s 12 -2.348855 1 C py
157 2.112850 6 N py 159 2.065642 6 N s
126 -2.020019 5 O s 156 -2.014320 6 N px
69 1.874227 3 N px 99 1.864799 4 C py
Vector 180 Occ=0.000000D+00 E= 4.182148D+00
MO Center= -7.3D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.835922 4 C s 72 2.582568 3 N s
184 -1.761635 7 N s 101 -1.524844 4 C s
206 1.453193 8 H s 99 1.343677 4 C py
225 1.300254 10 H s 39 -1.226192 2 O s
68 1.223180 3 N s 111 1.181856 4 C dxx
Vector 181 Occ=0.000000D+00 E= 4.234737D+00
MO Center= -1.1D+00, -4.7D-01, 8.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.639824 1 C s 27 1.921242 1 C dyy
70 1.836242 3 N py 99 1.669813 4 C py
184 -1.677696 7 N s 126 -1.580116 5 O s
12 1.498328 1 C py 159 1.483113 6 N s
83 1.455620 3 N dxy 157 -1.409168 6 N py
Vector 182 Occ=0.000000D+00 E= 4.242674D+00
MO Center= 5.1D-01, -2.1D-02, 4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.413597 6 N s 68 4.338429 3 N s
99 2.681288 4 C py 156 -2.664273 6 N px
114 -2.545588 4 C dyy 69 2.117377 3 N px
226 1.984299 10 H s 93 -1.912448 4 C s
95 1.816687 4 C py 12 -1.639499 1 C py
Vector 183 Occ=0.000000D+00 E= 4.311640D+00
MO Center= 5.6D-01, 6.3D-01, -1.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.431261 4 C s 68 -4.810400 3 N s
156 3.400074 6 N px 69 -3.344058 3 N px
155 -2.758471 6 N s 99 -2.506259 4 C py
114 2.452267 4 C dyy 112 -2.169591 4 C dxy
10 2.083141 1 C s 184 -1.571053 7 N s
Vector 184 Occ=0.000000D+00 E= 4.870875D+00
MO Center= 2.2D-01, 5.1D-02, 1.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.512951 7 N s 80 1.305248 3 N dyz
167 1.030856 6 N dyz 86 -0.890939 3 N dyz
11 -0.852146 1 C px 173 -0.843796 6 N dyz
196 0.780607 7 N dyz 202 -0.704873 7 N dyz
70 0.671663 3 N py 97 0.585117 4 C s
Vector 185 Occ=0.000000D+00 E= 4.905730D+00
MO Center= 1.1D+00, -3.1D-02, 2.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.226394 6 N dxz 6 1.123073 1 C s
10 -1.105528 1 C s 184 -1.053228 7 N s
194 0.950740 7 N dxz 24 0.897631 1 C dxx
97 -0.900602 4 C s 171 -0.881623 6 N dxz
196 0.854787 7 N dyz 68 0.823928 3 N s
Vector 186 Occ=0.000000D+00 E= 4.914539D+00
MO Center= 8.8D-01, -3.6D-01, 1.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.216699 1 C s 184 -3.132561 7 N s
24 2.377111 1 C dxx 27 2.188850 1 C dyy
181 1.910765 7 N px 185 1.880961 7 N px
10 -1.772901 1 C s 198 -1.586227 7 N dxx
43 1.537196 2 O s 7 1.472041 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950654D+00
MO Center= 2.7D-01, -1.7D-01, 1.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.047377 1 C s 184 -2.468521 7 N s
97 -2.416627 4 C s 155 1.775683 6 N s
93 1.455587 4 C s 66 -1.309837 3 N py
83 -1.232667 3 N dxy 95 -1.181566 4 C py
6 -1.004003 1 C s 196 0.896813 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.960110D+00
MO Center= 8.7D-01, -4.7D-01, 1.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.641971 1 C s 97 -1.586057 4 C s
155 1.365203 6 N s 184 -1.324051 7 N s
196 -1.224297 7 N dyz 194 1.149189 7 N dxz
200 -0.850056 7 N dxz 202 0.838531 7 N dyz
6 -0.709290 1 C s 93 0.670217 4 C s
Vector 189 Occ=0.000000D+00 E= 5.002077D+00
MO Center= 2.5D-01, 3.5D-01, 5.8D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.472656 4 C s 184 1.259674 7 N s
167 1.234059 6 N dyz 155 -1.166635 6 N s
10 -1.138172 1 C s 80 -1.106646 3 N dyz
70 -1.029134 3 N py 173 -1.014529 6 N dyz
86 1.008583 3 N dyz 68 -0.952336 3 N s
Vector 190 Occ=0.000000D+00 E= 5.050224D+00
MO Center= -6.2D-01, -8.6D-02, 1.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.630676 7 N s 68 1.874620 3 N s
78 1.637889 3 N dxz 84 -1.522952 3 N dxz
69 1.455633 3 N px 10 -1.218868 1 C s
157 0.832323 6 N py 12 -0.825190 1 C py
27 -0.694149 1 C dyy 186 0.606298 7 N py
Vector 191 Occ=0.000000D+00 E= 5.074506D+00
MO Center= 6.7D-01, 5.9D-02, 7.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.206258 6 N dxz 171 -1.207532 6 N dxz
184 1.116576 7 N s 194 -1.101427 7 N dxz
200 1.072205 7 N dxz 97 -1.024392 4 C s
10 -0.826746 1 C s 26 0.792909 1 C dxz
80 0.719360 3 N dyz 86 -0.669701 3 N dyz
Vector 192 Occ=0.000000D+00 E= 5.088758D+00
MO Center= 1.3D-01, 4.5D-01, 5.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.855602 3 N s 184 2.855907 7 N s
97 -2.400211 4 C s 157 2.147606 6 N py
188 -2.126223 7 N s 159 1.915160 6 N s
186 1.741415 7 N py 10 -1.601364 1 C s
126 1.558930 5 O s 155 -1.352309 6 N s
Vector 193 Occ=0.000000D+00 E= 5.111534D+00
MO Center= 1.3D-01, -5.0D-01, -1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.694547 3 N s 184 2.249386 7 N s
10 -2.150856 1 C s 155 1.872423 6 N s
188 1.692747 7 N s 185 -1.461315 7 N px
97 -1.429823 4 C s 159 -1.407427 6 N s
215 -1.226732 9 H s 25 -1.059261 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.129810D+00
MO Center= -2.7D-01, -5.0D-01, -1.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.259257 3 N s 69 1.616068 3 N px
184 -1.592800 7 N s 215 1.459671 9 H s
99 1.412772 4 C py 64 -1.248248 3 N s
82 -1.227540 3 N dxx 155 -1.103176 6 N s
6 -1.003980 1 C s 65 0.873855 3 N px
Vector 195 Occ=0.000000D+00 E= 5.142332D+00
MO Center= 5.9D-01, -1.7D-02, 8.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.327388 6 N s 170 -2.040206 6 N dxy
157 1.607505 6 N py 156 -1.546533 6 N px
93 -1.474719 4 C s 126 1.437662 5 O s
14 -1.400496 1 C s 98 -1.379560 4 C px
101 1.284300 4 C s 186 1.237466 7 N py
Vector 196 Occ=0.000000D+00 E= 5.206634D+00
MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.489330 5 O pz 121 -1.203818 5 O pz
129 -0.873822 5 O pz 10 0.627094 1 C s
133 0.503798 5 O pz 171 0.479920 6 N dxz
84 -0.476840 3 N dxz 104 -0.470192 4 C pz
78 0.422675 3 N dxz 165 -0.377271 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.237019D+00
MO Center= -1.1D-01, 1.4D-01, 1.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.744870 7 N s 83 -2.675420 3 N dxy
99 -2.117070 4 C py 126 1.924749 5 O s
170 -1.851528 6 N dxy 77 1.545964 3 N dxy
12 -1.424522 1 C py 157 1.334968 6 N py
185 -1.276855 7 N px 43 -1.203353 2 O s
Vector 198 Occ=0.000000D+00 E= 5.275563D+00
MO Center= 4.7D-01, -1.2D-01, 1.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.425318 6 N s 184 -4.843335 7 N s
159 -3.536726 6 N s 188 2.678803 7 N s
186 -2.499878 7 N py 12 2.116960 1 C py
39 1.643880 2 O s 68 1.585977 3 N s
199 1.505559 7 N dxy 190 1.478619 7 N py
Vector 199 Occ=0.000000D+00 E= 5.294893D+00
MO Center= 1.8D-02, -4.0D-01, 4.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.655874 7 N s 155 -4.009875 6 N s
185 -1.630306 7 N px 126 1.482283 5 O s
98 1.398125 4 C px 11 -1.375280 1 C px
97 1.358254 4 C s 188 1.274669 7 N s
199 -1.172184 7 N dxy 68 1.154497 3 N s
Vector 200 Occ=0.000000D+00 E= 5.316977D+00
MO Center= 9.6D-01, 1.0D-01, 9.0D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.858082 4 C s 188 1.832008 7 N s
155 1.808394 6 N s 99 1.607192 4 C py
11 -1.568641 1 C px 97 1.502680 4 C s
14 -1.426025 1 C s 93 -1.327759 4 C s
186 -1.260251 7 N py 170 -1.239870 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.390965D+00
MO Center= -2.2D-01, 1.0D+00, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.435903 7 N s 10 2.242548 1 C s
159 1.903060 6 N s 14 1.715923 1 C s
11 1.467788 1 C px 70 -1.348298 3 N py
101 -1.340522 4 C s 98 -1.245064 4 C px
97 -1.185016 4 C s 83 -1.113424 3 N dxy
Vector 202 Occ=0.000000D+00 E= 5.597029D+00
MO Center= 9.1D-01, -4.4D-01, 1.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.258890 7 N s 155 -3.564100 6 N s
159 3.098179 6 N s 188 -2.850558 7 N s
25 2.197632 1 C dxy 101 -2.073354 4 C s
180 -2.010724 7 N s 97 -1.902362 4 C s
203 -1.566245 7 N dzz 14 1.546239 1 C s
Vector 203 Occ=0.000000D+00 E= 5.729964D+00
MO Center= 1.9D-01, 1.6D-01, 1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.705114 9 H s 72 2.481485 3 N s
112 -2.017576 4 C dxy 152 1.760911 6 N px
10 -1.706463 1 C s 184 1.633081 7 N s
159 -1.589761 6 N s 225 -1.553891 10 H s
69 1.509241 3 N px 65 1.420874 3 N px
Vector 204 Occ=0.000000D+00 E= 5.793246D+00
MO Center= -1.4D-01, -4.0D-02, 9.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.033010 7 N s 159 -2.493778 6 N s
98 1.814005 4 C px 114 -1.760892 4 C dyy
97 1.683040 4 C s 126 1.620873 5 O s
170 1.553822 6 N dxy 225 -1.536489 10 H s
112 -1.486820 4 C dxy 156 1.472444 6 N px
Vector 205 Occ=0.000000D+00 E= 5.825418D+00
MO Center= 1.2D-01, -1.2D+00, 3.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.721579 7 N s 27 -1.285726 1 C dyy
12 -1.168087 1 C py 11 -1.128581 1 C px
205 -1.133922 8 H s 153 1.104226 6 N py
159 -1.090084 6 N s 36 -0.999490 2 O px
182 0.975742 7 N py 25 -0.966239 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.903024D+00
MO Center= -1.7D-01, -1.3D-01, -5.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.402707 6 N s 112 2.284449 4 C dxy
184 -2.104725 7 N s 11 1.558489 1 C px
7 1.492318 1 C px 25 1.426214 1 C dxy
188 -1.320516 7 N s 27 -1.304924 1 C dyy
82 1.263635 3 N dxx 114 -1.197432 4 C dyy
Vector 207 Occ=0.000000D+00 E= 5.984791D+00
MO Center= 2.7D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.668100 3 N s 225 3.227779 10 H s
155 -2.820697 6 N s 215 -2.771259 9 H s
170 -2.385849 6 N dxy 82 1.710033 3 N dxx
159 1.578805 6 N s 156 -1.539898 6 N px
226 1.502254 10 H s 160 -1.459129 6 N px
Vector 208 Occ=0.000000D+00 E= 6.264512D+00
MO Center= -2.9D-01, -1.7D+00, -1.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.280694 3 N s 155 2.047035 6 N s
27 -1.859663 1 C dyy 8 1.520793 1 C py
37 1.526032 2 O py 25 -1.295208 1 C dxy
36 1.294805 2 O px 7 1.092700 1 C px
170 1.080165 6 N dxy 114 -0.994757 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.598804D+00
MO Center= -3.6D-01, 1.7D+00, -2.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.326305 4 C dyy 95 2.821087 4 C py
124 2.350766 5 O py 112 -2.289721 4 C dxy
93 2.154934 4 C s 126 -1.703455 5 O s
143 -1.657825 5 O dyy 155 -1.531252 6 N s
128 1.458051 5 O py 159 1.273189 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843391D+00
MO Center= -4.9D-01, 2.3D+00, -3.3D-02, r^2= 4.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.870117 5 O dxz 142 -0.978130 5 O dxz
138 0.590315 5 O dyz 113 0.500887 4 C dxz
144 -0.308871 5 O dyz 86 0.226056 3 N dyz
171 0.169902 6 N dxz 173 -0.168045 6 N dyz
158 -0.148268 6 N pz 115 0.143124 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.904473D+00
MO Center= -4.8D-01, 1.7D+00, -3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.187396 4 C dyy 112 1.173959 4 C dxy
126 0.994044 5 O s 139 -0.854474 5 O dzz
134 0.835668 5 O dxx 95 -0.811545 4 C py
159 -0.791792 6 N s 188 0.792760 7 N s
99 -0.775701 4 C py 93 -0.645764 4 C s
Vector 212 Occ=0.000000D+00 E= 6.923915D+00
MO Center= -4.6D-01, -1.7D+00, -5.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.024269 1 C dxy 47 -0.821890 2 O dxx
52 0.822983 2 O dzz 24 -0.725971 1 C dxx
49 -0.691056 2 O dxz 27 0.609666 1 C dyy
58 -0.593960 2 O dzz 184 -0.589471 7 N s
85 0.577366 3 N dyy 70 -0.566137 3 N py
Vector 213 Occ=0.000000D+00 E= 6.969634D+00
MO Center= -4.7D-01, -2.2D+00, -5.7D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.932330 2 O dyz 184 -1.524620 7 N s
57 -1.340260 2 O dyz 68 0.834926 3 N s
11 0.729110 1 C px 28 -0.656405 1 C dyz
97 -0.522732 4 C s 42 -0.495240 2 O pz
39 -0.434687 2 O s 27 0.428287 1 C dyy
Vector 214 Occ=0.000000D+00 E= 7.086303D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.912227 5 O dyz 144 -1.423371 5 O dyz
115 -0.997536 4 C dyz 136 -0.591677 5 O dxz
129 0.539031 5 O pz 142 0.442115 5 O dxz
113 0.356034 4 C dxz 84 -0.293885 3 N dxz
171 0.258771 6 N dxz 215 0.242272 9 H s
Vector 215 Occ=0.000000D+00 E= 7.132516D+00
MO Center= -4.7D-01, -2.2D+00, -5.3D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.184336 2 O s 25 -1.686730 1 C dxy
205 -1.401129 8 H s 49 1.384891 2 O dxz
24 -1.230024 1 C dxx 40 -1.205328 2 O px
48 1.119111 2 O dxy 55 -1.023757 2 O dxz
41 0.982784 2 O py 54 -0.963667 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.277466D+00
MO Center= -4.8D-01, -3.8D-01, -4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.456848 2 O s 126 3.420521 5 O s
114 -1.635086 4 C dyy 128 -1.607687 5 O py
27 -1.500689 1 C dyy 159 -1.369606 6 N s
41 1.234484 2 O py 48 -1.233363 2 O dxy
54 1.238239 2 O dxy 111 -1.221708 4 C dxx
Vector 217 Occ=0.000000D+00 E= 7.306722D+00
MO Center= -4.9D-01, 2.2D+00, -3.2D-02, r^2= 9.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.361059 4 C dxy 135 -1.705816 5 O dxy
141 1.635691 5 O dxy 184 -1.107996 7 N s
127 -1.062284 5 O px 159 0.973809 6 N s
114 0.902889 4 C dyy 111 -0.679515 4 C dxx
64 -0.666866 3 N s 151 0.622061 6 N s
Vector 218 Occ=0.000000D+00 E= 7.369715D+00
MO Center= -4.9D-01, 1.7D-02, -3.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.583096 5 O s 39 -4.667705 2 O s
99 -2.757474 4 C py 128 -2.318119 5 O py
184 2.231744 7 N s 114 -2.163568 4 C dyy
12 -1.887912 1 C py 159 -1.810275 6 N s
111 -1.648894 4 C dxx 27 1.613311 1 C dyy
Vector 219 Occ=0.000000D+00 E= 7.420972D+00
MO Center= -4.7D-01, -1.9D+00, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.188927 5 O s 39 -2.918906 2 O s
12 -2.715187 1 C py 41 -2.262267 2 O py
27 1.521722 1 C dyy 99 -1.476615 4 C py
114 -1.461207 4 C dyy 40 -1.369156 2 O px
128 -1.331190 5 O py 205 -1.309284 8 H s
Vector 220 Occ=0.000000D+00 E= 8.782450D+00
MO Center= -5.6D-02, -8.4D-01, 2.1D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.017519 1 C s 6 5.503283 1 C s
97 3.488946 4 C s 18 -3.074921 1 C dxx
23 -3.077915 1 C dzz 21 -3.045027 1 C dyy
27 -3.008829 1 C dyy 24 -2.956329 1 C dxx
29 -2.895773 1 C dzz 72 -2.106546 3 N s
Vector 221 Occ=0.000000D+00 E= 8.871089D+00
MO Center= -1.3D-01, 1.0D+00, -6.9D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.018625 4 C s 93 5.434299 4 C s
159 -3.805175 6 N s 114 -3.192670 4 C dyy
188 3.194786 7 N s 108 -3.048079 4 C dyy
110 -3.012742 4 C dzz 105 -2.986313 4 C dxx
116 -2.837785 4 C dzz 111 -2.812329 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273232D+01
MO Center= 1.1D+00, -1.1D-01, 1.6D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.009178 7 N s 155 -6.045794 6 N s
188 -5.014298 7 N s 180 4.753315 7 N s
159 4.404666 6 N s 151 -3.939428 6 N s
14 2.768618 1 C s 101 -2.484087 4 C s
192 -2.430060 7 N dxx 197 -2.438988 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.280139D+01
MO Center= -8.7D-01, 2.5D-02, 2.2D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.741691 3 N s 64 6.444754 3 N s
81 -3.267014 3 N dzz 79 -3.226035 3 N dyy
76 -3.201057 3 N dxx 82 -2.989178 3 N dxx
85 -2.921105 3 N dyy 87 -2.808259 3 N dzz
72 -1.943908 3 N s 60 -1.881581 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287349D+01
MO Center= 1.2D+00, 7.4D-02, 1.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.193263 6 N s 155 4.981544 6 N s
180 4.751184 7 N s 184 4.088473 7 N s
166 -2.510798 6 N dyy 168 -2.467675 6 N dzz
163 -2.428583 6 N dxx 195 -2.202844 7 N dyy
172 -2.139974 6 N dyy 197 -2.128228 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.766741D+01
MO Center= -4.7D-01, -1.8D+00, -6.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.298074 2 O s 39 6.143110 2 O s
50 -3.165789 2 O dyy 47 -3.147025 2 O dxx
52 -3.159434 2 O dzz 53 -2.648297 2 O dxx
56 -2.645396 2 O dyy 58 -2.639030 2 O dzz
122 2.509335 5 O s 43 -2.342291 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777779D+01
MO Center= -4.9D-01, 1.9D+00, -3.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.943675 5 O s 122 7.062511 5 O s
137 -3.170152 5 O dyy 134 -3.151837 5 O dxx
139 -3.157422 5 O dzz 39 -2.828590 2 O s
99 -2.791159 4 C py 140 -2.791280 5 O dxx
145 -2.788385 5 O dzz 143 -2.655078 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.577082D+01
MO Center= -1.0D-01, 8.8D-01, -3.8D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.687151 4 C s 93 4.820919 4 C s
159 -4.489152 6 N s 89 -4.279152 4 C s
188 3.843427 7 N s 10 -3.359963 1 C s
111 -3.191494 4 C dxx 114 -3.173661 4 C dyy
116 -3.168330 4 C dzz 110 -2.700064 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.582532D+01
MO Center= -6.0D-02, -7.3D-01, 2.5D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.073256 1 C s 97 5.310202 4 C s
6 4.942317 1 C s 2 -4.287887 1 C s
29 -3.179347 1 C dzz 27 -3.035287 1 C dyy
24 -2.988641 1 C dxx 23 -2.705326 1 C dzz
18 -2.600699 1 C dxx 21 -2.578697 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.022758D+01
MO Center= 8.1D-01, -2.7D-01, 1.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.621349 7 N s 180 4.134755 7 N s
188 -3.616378 7 N s 176 -3.420428 7 N s
68 3.220421 3 N s 155 3.074498 6 N s
151 2.680948 6 N s 147 -2.137637 6 N s
201 -2.108436 7 N dyy 203 -2.051671 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.120823D+01
MO Center= 8.9D-01, 4.5D-02, 1.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.156422 7 N s 155 7.081118 6 N s
188 5.663441 7 N s 159 -4.885118 6 N s
68 3.963431 3 N s 147 -3.126197 6 N s
101 3.056643 4 C s 151 3.007376 6 N s
180 -2.907147 7 N s 14 -2.843506 1 C s
Vector 231 Occ=0.000000D+00 E= 5.128639D+01
MO Center= -2.9D-01, 2.1D-01, 2.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.043754 3 N s 155 -4.461617 6 N s
64 4.082451 3 N s 60 -3.780731 3 N s
159 3.199520 6 N s 82 -2.809863 3 N dxx
72 -2.753645 3 N s 151 -2.673466 6 N s
85 -2.644595 3 N dyy 87 -2.495356 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.703541D+01
MO Center= -4.8D-01, 1.8D-01, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.382344 5 O s 39 3.984730 2 O s
122 3.737798 5 O s 35 3.631717 2 O s
118 -3.172901 5 O s 31 -2.962108 2 O s
117 1.986338 5 O s 145 -1.866505 5 O dzz
30 1.852579 2 O s 140 -1.861791 5 O dxx
Vector 233 Occ=0.000000D+00 E= 6.736660D+01
MO Center= -4.8D-01, -1.5D-01, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.083862 5 O s 39 -5.386675 2 O s
35 -3.753115 2 O s 122 3.354466 5 O s
31 3.197740 2 O s 118 -2.975891 5 O s
184 2.655713 7 N s 99 -2.434496 4 C py
155 -2.269090 6 N s 30 -1.991920 2 O s
center of mass
--------------
x = 0.02060532 y = 0.02153083 z = -0.00931276
moments of inertia (a.u.)
------------------
803.417956017418 -7.535800687973 -2.343253775865
-7.535800687973 237.256829587319 1.889178977885
-2.343253775865 1.889178977885 1038.382986960195
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.805037 -0.366666 -0.366666 -0.071704
1 0 1 0 -0.928611 -0.453020 -0.453020 -0.022570
1 0 0 1 0.251937 0.214395 0.214395 -0.176853
2 2 0 0 -23.607620 -78.951582 -78.951582 134.295544
2 1 1 0 8.139679 -2.627219 -2.627219 13.394117
2 1 0 1 -0.664163 -0.662648 -0.662648 0.661133
2 0 2 0 -36.524849 -225.411107 -225.411107 414.297366
2 0 1 1 -1.662514 0.649091 0.649091 -2.960696
2 0 0 2 -29.645226 -15.326156 -15.326156 1.007085
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.098420 -1.976168 0.005303 0.000871 -0.001056 -0.000330
2 O -0.897365 -4.371981 -0.105811 0.000351 0.000371 0.000825
3 N -1.709350 0.063863 0.033390 -0.000519 0.000931 0.000185
4 C -0.227731 2.262049 -0.012515 0.000516 -0.001561 0.000022
5 O -0.931422 4.431816 -0.061625 -0.000432 0.001292 -0.000026
6 N 2.154554 1.273082 0.015990 -0.000078 -0.001724 -0.000014
7 N 2.231994 -1.333873 0.038199 -0.000153 0.001736 -0.000329
8 H -2.405919 -4.592159 0.881282 -0.000448 -0.000078 -0.000490
9 H -3.578171 0.073440 -0.299081 0.000002 0.000015 0.000061
10 H 3.759198 2.280673 0.010651 -0.000110 0.000074 0.000097
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.02 |
----------------------------------------
| WALL | 0.01 | 14.04 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 3 -392.70074938 -1.6D-05 0.00136 0.00034 0.00590 0.01976 340.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33774 -0.00026
2 Stretch 1 3 1.37562 0.00047
3 Stretch 1 7 1.27930 -0.00015
4 Stretch 2 8 0.96109 0.00012
5 Stretch 3 4 1.40300 -0.00057
6 Stretch 3 9 1.00448 -0.00001
7 Stretch 4 5 1.20735 0.00136
8 Stretch 4 6 1.36505 0.00014
9 Stretch 6 7 1.38020 -0.00120
10 Stretch 6 10 1.00267 -0.00005
11 Bend 1 2 8 110.70240 0.00020
12 Bend 1 3 4 107.70752 -0.00039
13 Bend 1 3 9 127.74710 0.00020
14 Bend 1 7 6 103.69884 0.00025
15 Bend 2 1 3 123.25504 0.00003
16 Bend 2 1 7 123.85179 0.00024
17 Bend 3 1 7 112.87498 -0.00026
18 Bend 3 4 5 128.06059 -0.00002
19 Bend 3 4 6 101.42208 0.00003
20 Bend 4 3 9 122.88593 0.00019
21 Bend 4 6 7 114.24986 0.00037
22 Bend 4 6 10 125.32457 -0.00025
23 Bend 5 4 6 130.51730 -0.00001
24 Bend 7 6 10 120.42438 -0.00013
25 Torsion 1 3 4 5 178.24345 0.00002
26 Torsion 1 3 4 6 -1.81328 -0.00001
27 Torsion 1 7 6 4 0.44685 -0.00001
28 Torsion 1 7 6 10 -179.17783 -0.00003
29 Torsion 2 1 3 4 -176.15418 -0.00004
30 Torsion 2 1 3 9 -10.68380 -0.00003
31 Torsion 2 1 7 6 176.79720 0.00004
32 Torsion 3 1 2 8 -37.65312 0.00030
33 Torsion 3 1 7 6 -1.69329 0.00001
34 Torsion 3 4 6 7 0.89019 0.00003
35 Torsion 3 4 6 10 -179.50648 0.00004
36 Torsion 4 3 1 7 2.34671 -0.00000
37 Torsion 5 4 3 9 11.90769 0.00000
38 Torsion 5 4 6 7 -179.16856 0.00000
39 Torsion 5 4 6 10 0.43477 0.00002
40 Torsion 6 4 3 9 -168.14904 -0.00002
41 Torsion 7 1 2 8 144.01006 0.00027
42 Torsion 7 1 3 9 167.81709 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 341.3
Time prior to 1st pass: 341.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7007217842 -6.95D+02 7.28D-05 3.10D-04 348.6
d= 0,ls=0.0,diis 2 -392.7007658835 -4.41D-05 1.69D-05 9.08D-06 355.7
d= 0,ls=0.0,diis 3 -392.7007676777 -1.79D-06 4.31D-06 2.85D-06 362.9
d= 0,ls=0.0,diis 4 -392.7007679160 -2.38D-07 2.47D-06 4.79D-07 370.0
Total DFT energy = -392.700767915970
One electron energy = -1133.887474384939
Coulomb energy = 488.592381635864
Exchange-Corr. energy = -49.819830881880
Nuclear repulsion energy = 302.414155714986
Numeric. integr. density = 52.000000172776
Total iterative time = 28.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970245D+01
MO Center= -4.8D-01, -2.3D+00, -6.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553966 2 O s 31 0.464508 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960426D+01
MO Center= -4.9D-01, 2.3D+00, -3.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553954 5 O s 118 0.464626 5 O s
126 0.029033 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482536D+01
MO Center= 1.1D+00, 6.7D-01, 1.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560351 6 N s 147 0.458803 6 N s
155 0.039282 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482254D+01
MO Center= -9.1D-01, 3.5D-02, 1.6D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560343 3 N s 60 0.458805 3 N s
68 0.038284 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479367D+01
MO Center= 1.2D+00, -7.1D-01, 1.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560363 7 N s 176 0.458778 7 N s
184 0.041410 7 N s 188 -0.030831 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069436D+01
MO Center= -5.4D-02, -1.0D+00, -1.6D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566486 1 C s 2 0.453240 1 C s
10 0.067791 1 C s 6 0.028044 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069244D+01
MO Center= -1.2D-01, 1.2D+00, -6.1D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566494 4 C s 89 0.453289 4 C s
97 0.068826 4 C s 93 0.026681 4 C s
Vector 8 Occ=2.000000D+00 E=-1.257528D+00
MO Center= -2.5D-01, -1.3D+00, 1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390939 2 O s 39 0.242029 2 O s
6 0.209198 1 C s 64 0.161855 3 N s
180 0.148450 7 N s 151 0.140623 6 N s
31 -0.133689 2 O s 93 0.103295 4 C s
10 0.095697 1 C s 2 -0.087452 1 C s
Vector 9 Occ=2.000000D+00 E=-1.210746D+00
MO Center= -7.4D-02, -6.0D-04, 5.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.292596 2 O s 151 -0.227298 6 N s
122 -0.220554 5 O s 39 0.213082 2 O s
93 -0.203248 4 C s 126 -0.170737 5 O s
64 -0.151575 3 N s 180 -0.127348 7 N s
31 -0.100124 2 O s 97 -0.096815 4 C s
Vector 10 Occ=2.000000D+00 E=-1.149999D+00
MO Center= -4.3D-02, 1.2D+00, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.396682 5 O s 126 0.264636 5 O s
180 -0.201409 7 N s 151 -0.166047 6 N s
118 -0.136591 5 O s 35 0.121953 2 O s
93 0.117608 4 C s 95 0.109088 4 C py
91 0.092800 4 C py 117 -0.088150 5 O s
Vector 11 Occ=2.000000D+00 E=-1.047653D+00
MO Center= -2.6D-01, 8.1D-02, -7.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425747 3 N s 151 -0.228266 6 N s
68 0.177170 3 N s 180 -0.170156 7 N s
60 -0.145954 3 N s 155 -0.125466 6 N s
59 -0.094037 3 N s 184 -0.084406 7 N s
147 0.080797 6 N s 122 -0.080006 5 O s
Vector 12 Occ=2.000000D+00 E=-9.445952D-01
MO Center= 6.2D-01, -1.7D-02, 1.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.300198 6 N s 180 -0.290437 7 N s
6 -0.221682 1 C s 155 0.147176 6 N s
122 -0.137485 5 O s 93 0.134173 4 C s
184 -0.127768 7 N s 147 -0.101417 6 N s
176 0.097735 7 N s 7 -0.096742 1 C px
Vector 13 Occ=2.000000D+00 E=-7.675536D-01
MO Center= 1.3D-01, 3.5D-01, -1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.269565 4 C s 152 -0.200072 6 N px
65 0.167719 3 N px 215 -0.148398 9 H s
148 -0.137095 6 N px 225 -0.131791 10 H s
61 0.116988 3 N px 64 -0.113640 3 N s
68 -0.106766 3 N s 214 -0.106912 9 H s
Vector 14 Occ=2.000000D+00 E=-7.511081D-01
MO Center= -1.8D-01, -9.4D-01, 2.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.266388 1 C s 37 0.178267 2 O py
180 -0.167262 7 N s 66 -0.139932 3 N py
36 0.135920 2 O px 153 0.135609 6 N py
205 -0.122109 8 H s 33 0.120409 2 O py
41 0.118563 2 O py 94 0.102041 4 C px
Vector 15 Occ=2.000000D+00 E=-6.992561D-01
MO Center= -5.4D-01, -6.4D-01, 4.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.204014 3 N py 8 -0.180315 1 C py
36 0.172905 2 O px 62 0.134289 3 N py
93 0.133727 4 C s 65 -0.129980 3 N px
4 -0.119839 1 C py 7 0.118400 1 C px
70 0.118113 3 N py 32 0.116920 2 O px
Vector 16 Occ=2.000000D+00 E=-6.172309D-01
MO Center= 2.6D-02, -3.1D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.175101 6 N py 65 -0.156183 3 N px
182 -0.155311 7 N py 7 0.137970 1 C px
94 0.133172 4 C px 215 0.128747 9 H s
38 0.116386 2 O pz 149 0.114522 6 N py
181 -0.113446 7 N px 61 -0.105199 3 N px
Vector 17 Occ=2.000000D+00 E=-6.023305D-01
MO Center= 1.0D-01, 1.2D-01, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.163321 6 N px 9 0.135385 1 C pz
67 0.135532 3 N pz 94 -0.132729 4 C px
225 0.127901 10 H s 215 -0.121536 9 H s
65 0.119332 3 N px 38 0.113395 2 O pz
148 0.110345 6 N px 96 0.106356 4 C pz
Vector 18 Occ=2.000000D+00 E=-5.838453D-01
MO Center= 4.2D-01, -1.7D-02, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.164536 6 N px 225 0.165211 10 H s
153 0.137839 6 N py 37 -0.132837 2 O py
65 0.121536 3 N px 8 0.115256 1 C py
148 0.111226 6 N px 182 -0.110633 7 N py
224 0.110603 10 H s 154 -0.102349 6 N pz
Vector 19 Occ=2.000000D+00 E=-5.440074D-01
MO Center= -3.4D-01, 1.2D-01, -4.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.230064 5 O s 124 0.211873 5 O py
39 0.190758 2 O s 93 -0.180764 4 C s
122 0.179078 5 O s 37 -0.176226 2 O py
120 0.149197 5 O py 41 -0.141285 2 O py
35 0.136765 2 O s 128 0.134924 5 O py
Vector 20 Occ=2.000000D+00 E=-5.236296D-01
MO Center= -3.8D-01, 5.3D-01, -8.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.207268 2 O pz 124 0.207236 5 O py
126 0.206540 5 O s 42 0.166611 2 O pz
122 0.165420 5 O s 95 -0.164389 4 C py
120 0.147169 5 O py 34 0.139681 2 O pz
128 0.133891 5 O py 39 -0.123824 2 O s
Vector 21 Occ=2.000000D+00 E=-4.851772D-01
MO Center= -3.0D-01, -1.0D+00, 1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.256164 2 O px 40 0.213020 2 O px
32 0.173095 2 O px 37 -0.165068 2 O py
41 -0.155525 2 O py 38 0.131601 2 O pz
42 0.127707 2 O pz 33 -0.112265 2 O py
96 -0.112028 4 C pz 125 -0.112279 5 O pz
Vector 22 Occ=2.000000D+00 E=-4.324974D-01
MO Center= 2.4D-01, 3.3D-01, -1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.226936 5 O pz 183 -0.216599 7 N pz
129 0.192700 5 O pz 154 -0.177366 6 N pz
187 -0.175544 7 N pz 121 0.151929 5 O pz
38 0.150525 2 O pz 158 -0.149128 6 N pz
179 -0.139922 7 N pz 42 0.133621 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.232487D-01
MO Center= 8.8D-01, -1.5D-01, 5.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.269966 7 N px 180 0.253649 7 N s
185 0.230485 7 N px 184 0.215003 7 N s
177 0.189075 7 N px 123 0.142728 5 O px
182 -0.140754 7 N py 6 -0.136936 1 C s
151 -0.126484 6 N s 127 0.121741 5 O px
Vector 24 Occ=2.000000D+00 E=-3.990166D-01
MO Center= -3.6D-01, 1.2D-02, 1.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.318785 3 N pz 71 0.291676 3 N pz
63 0.205880 3 N pz 154 -0.185789 6 N pz
158 -0.168754 6 N pz 38 -0.151356 2 O pz
42 -0.133784 2 O pz 125 -0.124299 5 O pz
150 -0.119144 6 N pz 129 -0.107357 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.566469D-01
MO Center= -1.4D-01, 1.4D+00, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.349326 5 O px 127 0.317912 5 O px
119 0.236769 5 O px 184 -0.175932 7 N s
66 0.137465 3 N py 159 -0.134215 6 N s
112 0.131341 4 C dxy 181 -0.114404 7 N px
124 0.102561 5 O py 182 0.101800 7 N py
Vector 26 Occ=2.000000D+00 E=-2.937513D-01
MO Center= 3.6D-01, 3.1D-01, 2.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.244100 6 N pz 154 0.236949 6 N pz
183 -0.222937 7 N pz 125 -0.221050 5 O pz
187 -0.216789 7 N pz 129 -0.205491 5 O pz
9 -0.180594 1 C pz 13 -0.164285 1 C pz
150 0.154419 6 N pz 121 -0.148474 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.500617D-02
MO Center= -2.3D+00, -1.9D+00, 5.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.405577 8 H s 188 -1.217229 7 N s
217 1.113548 9 H s 101 -0.721513 4 C s
16 0.698710 1 C py 15 0.521189 1 C px
206 0.350893 8 H s 73 0.293076 3 N px
72 -0.290318 3 N s 103 0.276028 4 C py
Vector 28 Occ=0.000000D+00 E= 6.588780D-03
MO Center= 1.2D+00, 7.8D-01, -5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.987267 10 H s 188 -1.460029 7 N s
207 -1.191956 8 H s 14 1.079977 1 C s
160 -1.021452 6 N px 72 -1.011914 3 N s
217 0.961069 9 H s 161 -0.835224 6 N py
226 0.711348 10 H s 101 -0.565294 4 C s
Vector 29 Occ=0.000000D+00 E= 1.400594D-02
MO Center= -8.5D-01, -1.8D-01, 7.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.700722 9 H s 227 -1.615904 10 H s
73 1.556251 3 N px 14 -1.516281 1 C s
188 1.286748 7 N s 207 -1.250517 8 H s
160 1.180541 6 N px 216 0.824175 9 H s
10 -0.758392 1 C s 102 0.697906 4 C px
Vector 30 Occ=0.000000D+00 E= 3.947559D-02
MO Center= -3.9D-01, -4.8D-01, 2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.288109 1 C s 16 2.033299 1 C py
17 1.449819 1 C pz 72 -1.277582 3 N s
73 -0.984457 3 N px 101 -0.962959 4 C s
103 0.925371 4 C py 104 0.915535 4 C pz
97 0.879462 4 C s 159 0.826547 6 N s
Vector 31 Occ=0.000000D+00 E= 4.482797D-02
MO Center= 2.4D-01, -4.9D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.309837 1 C s 101 4.887378 4 C s
72 -2.936181 3 N s 159 -2.088596 6 N s
188 -2.037697 7 N s 10 1.858709 1 C s
227 -1.476979 10 H s 97 1.275593 4 C s
130 -1.187858 5 O s 207 -1.149688 8 H s
Vector 32 Occ=0.000000D+00 E= 5.956976D-02
MO Center= 6.1D-01, 3.9D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.373215 1 C px 16 -2.259442 1 C py
103 -2.043765 4 C py 130 2.052095 5 O s
14 -1.881147 1 C s 72 1.738622 3 N s
217 1.613430 9 H s 101 -1.574194 4 C s
188 -1.480781 7 N s 97 -1.305170 4 C s
Vector 33 Occ=0.000000D+00 E= 6.527035D-02
MO Center= 1.5D-01, -7.1D-01, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.861270 1 C px 72 2.352120 3 N s
14 -1.821192 1 C s 102 -1.318738 4 C px
101 -1.144748 4 C s 188 -1.134996 7 N s
217 0.905385 9 H s 190 0.884486 7 N py
74 -0.814519 3 N py 43 0.807231 2 O s
Vector 34 Occ=0.000000D+00 E= 6.608356D-02
MO Center= -9.6D-01, -2.7D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.725268 3 N s 14 -3.684008 1 C s
15 3.383851 1 C px 130 -2.394141 5 O s
103 2.127042 4 C py 207 1.969590 8 H s
102 -1.436384 4 C px 73 1.315634 3 N px
10 -1.264559 1 C s 43 1.106176 2 O s
Vector 35 Occ=0.000000D+00 E= 8.016138D-02
MO Center= -2.4D-01, 3.1D-01, -7.8D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.303861 1 C py 104 -1.718426 4 C pz
17 1.656641 1 C pz 72 -1.510832 3 N s
14 1.470891 1 C s 43 1.403797 2 O s
101 -1.256747 4 C s 188 -0.996029 7 N s
207 0.863414 8 H s 191 -0.606236 7 N pz
Vector 36 Occ=0.000000D+00 E= 8.359034D-02
MO Center= -2.2D-01, 8.2D-01, 1.7D-04, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.342349 4 C s 159 -2.702073 6 N s
188 2.229257 7 N s 16 -2.036174 1 C py
14 -1.919036 1 C s 102 1.881491 4 C px
104 1.638857 4 C pz 15 -1.322744 1 C px
206 -0.735025 8 H s 103 -0.694805 4 C py
Vector 37 Occ=0.000000D+00 E= 9.272087D-02
MO Center= -5.5D-01, -6.7D-01, 4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.716041 1 C s 101 -4.956740 4 C s
159 4.642335 6 N s 207 -3.557651 8 H s
103 3.462428 4 C py 43 -3.264313 2 O s
16 -3.220984 1 C py 72 2.551175 3 N s
160 -2.544728 6 N px 15 -2.213034 1 C px
Vector 38 Occ=0.000000D+00 E= 1.041347D-01
MO Center= -4.8D-01, 9.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.241924 4 C px 159 -7.101810 6 N s
72 5.519533 3 N s 217 3.968952 9 H s
14 -3.155270 1 C s 15 2.997088 1 C px
227 -2.755631 10 H s 101 2.286173 4 C s
43 1.571704 2 O s 188 -1.155848 7 N s
Vector 39 Occ=0.000000D+00 E= 1.143627D-01
MO Center= 4.1D-01, -9.6D-02, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.334436 4 C s 14 -18.347687 1 C s
188 18.189975 7 N s 159 -14.770284 6 N s
16 -10.418376 1 C py 103 -8.617896 4 C py
161 4.441359 6 N py 190 3.976787 7 N py
189 -2.342399 7 N px 15 -2.186413 1 C px
Vector 40 Occ=0.000000D+00 E= 1.274487D-01
MO Center= -6.5D-01, -3.8D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.987513 4 C s 14 -6.991939 1 C s
73 -4.310676 3 N px 97 2.547787 4 C s
15 2.463832 1 C px 74 -2.428040 3 N py
103 -2.243566 4 C py 10 1.915510 1 C s
217 -1.780730 9 H s 216 -1.445385 9 H s
Vector 41 Occ=0.000000D+00 E= 1.395519D-01
MO Center= 9.2D-02, -1.5D-02, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.672557 7 N s 159 6.088093 6 N s
101 4.726734 4 C s 14 -4.127464 1 C s
161 -3.740190 6 N py 190 -2.582182 7 N py
74 -2.117140 3 N py 73 -2.081197 3 N px
217 -1.675764 9 H s 10 1.513917 1 C s
Vector 42 Occ=0.000000D+00 E= 1.433086D-01
MO Center= -8.1D-01, 2.4D-01, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.673195 1 C s 101 -10.375809 4 C s
16 5.171014 1 C py 103 4.020043 4 C py
217 -3.295065 9 H s 73 -2.817980 3 N px
159 2.447064 6 N s 74 2.409376 3 N py
10 1.991840 1 C s 161 1.654480 6 N py
Vector 43 Occ=0.000000D+00 E= 1.509597D-01
MO Center= 1.7D+00, 1.1D+00, 7.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.495280 6 N px 73 4.498010 3 N px
227 -4.248382 10 H s 72 4.037802 3 N s
226 -2.663969 10 H s 97 2.334846 4 C s
217 2.243079 9 H s 161 1.992602 6 N py
216 1.684230 9 H s 188 -1.486951 7 N s
Vector 44 Occ=0.000000D+00 E= 1.763585D-01
MO Center= -2.0D-01, -6.4D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.305751 4 C s 188 -7.030132 7 N s
159 4.694194 6 N s 161 -3.774096 6 N py
15 -3.445089 1 C px 190 -2.899025 7 N py
16 -2.789339 1 C py 72 -2.647075 3 N s
206 -2.147926 8 H s 189 1.999664 7 N px
Vector 45 Occ=0.000000D+00 E= 1.889034D-01
MO Center= 5.0D-01, -3.8D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.416682 4 C s 159 -2.949836 6 N s
189 2.248579 7 N px 206 2.203449 8 H s
160 -2.155886 6 N px 103 -2.056090 4 C py
43 -2.042075 2 O s 161 1.812328 6 N py
72 -1.797099 3 N s 97 -1.491439 4 C s
Vector 46 Occ=0.000000D+00 E= 1.953001D-01
MO Center= 8.2D-02, -6.9D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.662263 1 C s 101 -4.587566 4 C s
14 3.695252 1 C s 74 3.066391 3 N py
97 -2.910360 4 C s 15 -2.618420 1 C px
159 2.570266 6 N s 102 2.183139 4 C px
189 1.831181 7 N px 207 -1.819241 8 H s
Vector 47 Occ=0.000000D+00 E= 1.997167D-01
MO Center= 4.6D-01, 6.2D-02, -4.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.509749 3 N s 97 -5.320788 4 C s
101 -4.099866 4 C s 159 3.269197 6 N s
73 2.259819 3 N px 189 2.118365 7 N px
188 -1.723096 7 N s 14 -1.607477 1 C s
75 -1.566276 3 N pz 160 -1.538408 6 N px
Vector 48 Occ=0.000000D+00 E= 2.084983D-01
MO Center= -4.5D-01, -5.7D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.299699 3 N s 101 -7.994958 4 C s
159 6.681710 6 N s 14 -5.231774 1 C s
10 -4.238658 1 C s 97 -2.741823 4 C s
207 2.399476 8 H s 15 2.370814 1 C px
216 -2.351883 9 H s 16 1.908607 1 C py
Vector 49 Occ=0.000000D+00 E= 2.211563D-01
MO Center= 5.9D-01, -2.5D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.567898 1 C px 102 -3.536476 4 C px
72 -3.248117 3 N s 161 3.260403 6 N py
74 -2.863370 3 N py 159 2.877310 6 N s
191 2.245953 7 N pz 73 -2.058867 3 N px
16 1.816301 1 C py 188 1.773357 7 N s
Vector 50 Occ=0.000000D+00 E= 2.291755D-01
MO Center= 3.4D-01, -6.2D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.586951 1 C s 16 4.963091 1 C py
190 -4.400050 7 N py 74 4.007620 3 N py
101 -3.770925 4 C s 72 -2.947943 3 N s
160 2.538073 6 N px 10 2.365138 1 C s
15 -2.364612 1 C px 159 2.112373 6 N s
Vector 51 Occ=0.000000D+00 E= 2.480256D-01
MO Center= 4.8D-02, -6.6D-01, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.160824 6 N s 15 -3.540338 1 C px
190 -3.444557 7 N py 97 -3.211635 4 C s
73 3.173802 3 N px 188 -3.014605 7 N s
216 2.794821 9 H s 16 -2.574540 1 C py
14 -2.381779 1 C s 72 -2.226721 3 N s
Vector 52 Occ=0.000000D+00 E= 2.498074D-01
MO Center= -1.4D-01, -1.3D+00, 3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.562459 1 C s 16 4.680312 1 C py
10 4.139670 1 C s 159 -4.083229 6 N s
101 -3.246163 4 C s 161 3.252321 6 N py
97 2.800163 4 C s 15 2.641454 1 C px
45 -2.470459 2 O py 73 -2.449301 3 N px
Vector 53 Occ=0.000000D+00 E= 2.647816D-01
MO Center= -1.9D-01, 4.8D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.472292 6 N s 73 -6.960856 3 N px
188 -5.630555 7 N s 216 -5.560108 9 H s
14 5.371493 1 C s 226 -4.945117 10 H s
10 4.202698 1 C s 97 3.997386 4 C s
160 2.767792 6 N px 217 -2.570162 9 H s
Vector 54 Occ=0.000000D+00 E= 2.680286D-01
MO Center= 3.0D-01, -1.2D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.127179 6 N s 72 -7.167700 3 N s
206 -5.742434 8 H s 43 5.128839 2 O s
190 -4.477470 7 N py 44 -3.162849 2 O px
188 -2.650868 7 N s 46 2.615430 2 O pz
102 -2.389302 4 C px 216 2.233009 9 H s
Vector 55 Occ=0.000000D+00 E= 2.734130D-01
MO Center= 2.0D-02, -5.4D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.431127 6 N s 188 -5.813639 7 N s
190 -5.442780 7 N py 43 -4.462093 2 O s
161 -4.011455 6 N py 72 3.352121 3 N s
45 -2.601608 2 O py 97 2.321151 4 C s
216 -2.273138 9 H s 14 -2.256729 1 C s
Vector 56 Occ=0.000000D+00 E= 2.851063D-01
MO Center= -2.1D-01, -3.5D-01, 1.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.524994 4 C s 159 -10.936280 6 N s
188 9.057353 7 N s 14 -8.258229 1 C s
72 -5.979758 3 N s 74 -3.167392 3 N py
97 3.166157 4 C s 160 3.146268 6 N px
43 2.688523 2 O s 103 -2.457325 4 C py
Vector 57 Occ=0.000000D+00 E= 2.900610D-01
MO Center= -2.4D-01, 1.8D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.165352 7 N s 159 17.501023 6 N s
14 10.182418 1 C s 72 -10.176415 3 N s
101 -7.071816 4 C s 190 -6.952479 7 N py
16 4.603055 1 C py 161 -4.435932 6 N py
216 4.329901 9 H s 10 4.237205 1 C s
Vector 58 Occ=0.000000D+00 E= 2.966474D-01
MO Center= 6.0D-01, 9.6D-02, -7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.548350 7 N s 159 -11.563773 6 N s
161 11.472933 6 N py 190 7.932475 7 N py
102 -5.303799 4 C px 73 3.740184 3 N px
226 -3.683369 10 H s 72 -3.401890 3 N s
216 3.220342 9 H s 43 -2.974298 2 O s
Vector 59 Occ=0.000000D+00 E= 3.197090D-01
MO Center= -4.1D-01, 1.5D+00, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.381310 1 C s 101 -3.711396 4 C s
159 3.505056 6 N s 104 -2.908317 4 C pz
43 -2.801123 2 O s 133 2.456366 5 O pz
17 2.399722 1 C pz 103 2.071021 4 C py
188 -1.915418 7 N s 46 -1.704559 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.256743D-01
MO Center= 2.9D-01, 5.3D-01, -4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.366105 3 N s 14 -7.897810 1 C s
101 7.555007 4 C s 160 6.717299 6 N px
73 6.673343 3 N px 159 -6.212461 6 N s
161 4.498989 6 N py 226 -4.459618 10 H s
155 3.659151 6 N s 103 -3.419673 4 C py
Vector 61 Occ=0.000000D+00 E= 3.392360D-01
MO Center= -5.3D-02, 1.6D+00, 3.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.361571 6 N s 188 -9.714985 7 N s
190 -4.972476 7 N py 14 -4.460753 1 C s
160 4.470652 6 N px 161 -4.271350 6 N py
102 -3.184336 4 C px 131 3.012813 5 O px
10 -2.610402 1 C s 101 2.605381 4 C s
Vector 62 Occ=0.000000D+00 E= 3.421179D-01
MO Center= 5.6D-02, 8.8D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.879087 6 N s 188 -28.278458 7 N s
14 16.840313 1 C s 101 -15.566064 4 C s
103 8.456290 4 C py 190 -7.674876 7 N py
161 -6.900802 6 N py 97 -5.591218 4 C s
10 5.414522 1 C s 43 -4.917905 2 O s
Vector 63 Occ=0.000000D+00 E= 3.528596D-01
MO Center= 2.5D-01, 1.0D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 26.070178 7 N s 159 -22.469741 6 N s
101 21.898734 4 C s 14 -19.042612 1 C s
16 -13.010836 1 C py 103 -9.580478 4 C py
190 8.849445 7 N py 160 -6.564374 6 N px
130 -5.717492 5 O s 161 4.880021 6 N py
Vector 64 Occ=0.000000D+00 E= 3.740750D-01
MO Center= -4.3D-02, -6.1D-01, -3.6D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.623355 4 C s 43 -7.674405 2 O s
72 -4.735500 3 N s 188 4.640816 7 N s
14 -4.565955 1 C s 97 3.824038 4 C s
16 -3.693072 1 C py 10 3.234734 1 C s
103 -3.218258 4 C py 189 -2.970054 7 N px
Vector 65 Occ=0.000000D+00 E= 3.824570D-01
MO Center= 4.3D-01, -2.4D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.070213 7 N s 159 11.479894 6 N s
160 -9.362849 6 N px 43 9.140946 2 O s
72 -6.415567 3 N s 73 -4.881520 3 N px
226 4.611116 10 H s 189 4.397148 7 N px
10 4.178488 1 C s 161 -3.616146 6 N py
Vector 66 Occ=0.000000D+00 E= 3.981761D-01
MO Center= -2.2D-01, 1.2D+00, -7.2D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.699832 5 O s 188 -9.546003 7 N s
97 -5.874402 4 C s 161 -4.919604 6 N py
74 -4.763337 3 N py 159 3.571630 6 N s
132 -3.391216 5 O py 101 -2.906648 4 C s
226 2.741216 10 H s 15 2.152501 1 C px
Vector 67 Occ=0.000000D+00 E= 4.645036D-01
MO Center= -4.5D-01, -2.1D-02, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.278289 9 H s 72 -3.808947 3 N s
101 3.625471 4 C s 130 -3.537770 5 O s
226 3.231458 10 H s 159 -3.118576 6 N s
15 -3.061683 1 C px 188 3.021665 7 N s
12 -2.826609 1 C py 73 2.709687 3 N px
Vector 68 Occ=0.000000D+00 E= 5.068270D-01
MO Center= 2.7D-03, 4.3D-01, 4.0D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.399412 6 N s 188 -14.163540 7 N s
97 -12.734530 4 C s 10 9.112849 1 C s
101 -7.270951 4 C s 190 -6.235239 7 N py
14 5.471537 1 C s 130 5.117262 5 O s
161 -4.414130 6 N py 226 -4.319223 10 H s
Vector 69 Occ=0.000000D+00 E= 5.239730D-01
MO Center= -8.5D-01, -1.4D+00, 2.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.811597 6 N s 101 -5.435500 4 C s
188 -5.455983 7 N s 206 -4.830548 8 H s
14 4.213002 1 C s 216 -3.135108 9 H s
73 -2.940461 3 N px 16 2.651082 1 C py
190 -2.511144 7 N py 103 2.067647 4 C py
Vector 70 Occ=0.000000D+00 E= 5.304836D-01
MO Center= -7.6D-02, -3.9D-01, 4.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.668948 6 N s 97 -6.507402 4 C s
101 -4.525515 4 C s 11 -3.783114 1 C px
184 3.047459 7 N s 14 2.492992 1 C s
190 -2.354905 7 N py 43 -2.159888 2 O s
93 1.782198 4 C s 74 1.524081 3 N py
Vector 71 Occ=0.000000D+00 E= 5.537850D-01
MO Center= -1.3D-01, -5.8D-01, 1.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 22.192708 1 C s 97 11.057077 4 C s
72 -10.407464 3 N s 14 8.629822 1 C s
188 -8.551136 7 N s 6 -5.720240 1 C s
43 -3.940762 2 O s 159 3.828026 6 N s
68 -3.798041 3 N s 101 3.203385 4 C s
Vector 72 Occ=0.000000D+00 E= 5.710240D-01
MO Center= -3.2D-01, -1.4D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 3.253552 3 N px 97 -3.234686 4 C s
10 -2.856981 1 C s 184 2.799137 7 N s
15 -2.419138 1 C px 11 -2.388023 1 C px
12 -1.997016 1 C py 74 1.999415 3 N py
161 -1.937663 6 N py 226 1.888728 10 H s
Vector 73 Occ=0.000000D+00 E= 5.961168D-01
MO Center= -3.1D-01, -5.9D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.690121 1 C s 72 -5.553726 3 N s
97 4.786595 4 C s 14 4.613436 1 C s
68 -3.867364 3 N s 99 -2.974223 4 C py
11 -2.780027 1 C px 160 2.699960 6 N px
184 2.541157 7 N s 155 -2.455584 6 N s
Vector 74 Occ=0.000000D+00 E= 6.084102D-01
MO Center= 6.8D-01, -1.7D-02, -3.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.272820 7 N s 72 7.693627 3 N s
14 -7.531078 1 C s 97 6.833706 4 C s
101 6.463131 4 C s 68 5.760259 3 N s
159 -5.690856 6 N s 226 -5.006715 10 H s
16 -4.823956 1 C py 130 -4.155476 5 O s
Vector 75 Occ=0.000000D+00 E= 6.263952D-01
MO Center= 1.1D-02, -3.1D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.204694 4 C s 159 -11.246403 6 N s
188 9.536462 7 N s 99 -7.608847 4 C py
72 -6.669163 3 N s 10 -6.416020 1 C s
155 -5.405274 6 N s 68 -5.048968 3 N s
161 3.956711 6 N py 160 3.915743 6 N px
Vector 76 Occ=0.000000D+00 E= 6.419735D-01
MO Center= -1.2D-01, 7.0D-01, -4.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.485833 6 N s 226 -5.075303 10 H s
216 4.883676 9 H s 73 4.701817 3 N px
102 -4.109242 4 C px 97 -3.973713 4 C s
161 3.778093 6 N py 101 -3.689096 4 C s
98 -2.863155 4 C px 72 -2.521481 3 N s
Vector 77 Occ=0.000000D+00 E= 6.654219D-01
MO Center= -1.9D-01, 6.7D-01, 1.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.701945 6 N s 216 5.139055 9 H s
72 -5.089986 3 N s 97 -4.084338 4 C s
73 3.720737 3 N px 68 -3.678727 3 N s
102 -3.674520 4 C px 226 -3.355513 10 H s
10 -3.117566 1 C s 161 3.068880 6 N py
Vector 78 Occ=0.000000D+00 E= 6.705292D-01
MO Center= 4.0D-01, 5.8D-02, -4.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.996825 4 C s 11 -4.396161 1 C px
101 4.219665 4 C s 188 4.232320 7 N s
130 -4.192971 5 O s 68 3.783079 3 N s
43 -3.582237 2 O s 99 3.491721 4 C py
93 -3.203026 4 C s 72 -2.942637 3 N s
Vector 79 Occ=0.000000D+00 E= 6.963971D-01
MO Center= -7.4D-01, -5.0D-01, -7.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.899940 3 N s 10 -8.580874 1 C s
14 -7.585276 1 C s 184 -4.474530 7 N s
155 -4.212966 6 N s 98 4.023430 4 C px
6 3.194374 1 C s 159 -2.826512 6 N s
73 2.574740 3 N px 43 2.166968 2 O s
Vector 80 Occ=0.000000D+00 E= 7.131197D-01
MO Center= 2.8D-02, 2.8D-01, -3.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.207736 4 C s 12 5.079004 1 C py
98 3.633844 4 C px 160 2.960765 6 N px
159 -2.885794 6 N s 70 2.847783 3 N py
39 2.528439 2 O s 130 2.525995 5 O s
43 2.273807 2 O s 101 2.226881 4 C s
Vector 81 Occ=0.000000D+00 E= 7.226451D-01
MO Center= 1.1D-01, 4.1D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.918278 4 C s 188 3.451447 7 N s
101 2.695320 4 C s 73 -2.418632 3 N px
68 -2.384144 3 N s 98 -2.386520 4 C px
14 -1.838347 1 C s 216 -1.844160 9 H s
155 1.829392 6 N s 72 -1.766717 3 N s
Vector 82 Occ=0.000000D+00 E= 7.247965D-01
MO Center= -3.2D-01, -5.6D-01, 6.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.265828 4 C s 14 6.787940 1 C s
72 6.410204 3 N s 188 -5.868187 7 N s
97 -4.989274 4 C s 68 4.871474 3 N s
12 -3.689626 1 C py 73 3.339492 3 N px
69 2.689988 3 N px 98 2.696000 4 C px
Vector 83 Occ=0.000000D+00 E= 7.415036D-01
MO Center= -2.4D-01, 4.3D-01, -2.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.802634 4 C s 14 -5.651223 1 C s
99 5.401574 4 C py 130 -5.101120 5 O s
97 4.563514 4 C s 155 4.114915 6 N s
159 -3.755864 6 N s 12 2.799808 1 C py
10 2.584055 1 C s 103 -2.592336 4 C py
Vector 84 Occ=0.000000D+00 E= 7.670830D-01
MO Center= 1.2D-01, 4.4D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.391244 6 N s 68 -4.885389 3 N s
101 -3.221036 4 C s 43 -2.823268 2 O s
11 -2.242301 1 C px 72 -2.127854 3 N s
99 -2.008532 4 C py 14 1.970975 1 C s
98 -1.888318 4 C px 155 -1.784824 6 N s
Vector 85 Occ=0.000000D+00 E= 7.855879D-01
MO Center= -7.4D-02, -1.2D-01, -4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.601652 6 N s 101 5.477702 4 C s
155 4.902223 6 N s 43 4.687380 2 O s
14 -3.793748 1 C s 11 2.763129 1 C px
12 2.730543 1 C py 160 2.638762 6 N px
10 -2.196049 1 C s 68 2.129826 3 N s
Vector 86 Occ=0.000000D+00 E= 7.939709D-01
MO Center= 6.5D-01, -4.9D-01, 2.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.845490 6 N s 155 -5.138434 6 N s
97 -4.778610 4 C s 161 -4.118686 6 N py
12 3.473049 1 C py 68 -3.258039 3 N s
43 3.119157 2 O s 226 3.027100 10 H s
160 -2.864637 6 N px 99 2.794270 4 C py
Vector 87 Occ=0.000000D+00 E= 8.175617D-01
MO Center= 1.1D-01, -1.1D-01, 2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.005546 3 N s 72 -7.056950 3 N s
97 -6.333745 4 C s 159 6.055595 6 N s
160 -5.741095 6 N px 226 4.588172 10 H s
161 -3.243378 6 N py 64 -3.143858 3 N s
73 -3.039458 3 N px 188 -2.987322 7 N s
Vector 88 Occ=0.000000D+00 E= 8.306769D-01
MO Center= -3.7D-02, 2.5D-01, 9.1D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.036869 7 N s 155 8.293797 6 N s
72 6.863616 3 N s 10 -6.720398 1 C s
68 -5.901992 3 N s 73 5.620507 3 N px
160 4.631263 6 N px 216 3.776562 9 H s
188 -3.551015 7 N s 226 -2.929490 10 H s
Vector 89 Occ=0.000000D+00 E= 8.385217D-01
MO Center= 1.4D-01, 1.4D-01, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.511546 1 C s 68 -8.933661 3 N s
97 7.704900 4 C s 184 -3.129912 7 N s
12 2.819418 1 C py 155 -2.790034 6 N s
14 2.766483 1 C s 130 -2.657748 5 O s
69 -2.182865 3 N px 159 2.180650 6 N s
Vector 90 Occ=0.000000D+00 E= 8.501022D-01
MO Center= 1.2D+00, -6.1D-01, 3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.398491 7 N s 159 17.531167 6 N s
101 -8.127791 4 C s 14 8.080862 1 C s
97 -6.978559 4 C s 160 -5.032968 6 N px
161 -4.777185 6 N py 10 4.207822 1 C s
226 2.875129 10 H s 43 2.726681 2 O s
Vector 91 Occ=0.000000D+00 E= 8.669021D-01
MO Center= 8.3D-01, -2.2D-01, -1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.387505 7 N s 159 -9.317043 6 N s
101 5.619578 4 C s 14 -4.953532 1 C s
68 3.204990 3 N s 184 -2.652023 7 N s
16 -2.498027 1 C py 43 -2.347530 2 O s
97 2.158060 4 C s 10 -2.117335 1 C s
Vector 92 Occ=0.000000D+00 E= 8.908073D-01
MO Center= 3.3D-01, -3.0D-01, 2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -12.047808 6 N s 155 11.051335 6 N s
188 8.918001 7 N s 184 -7.780754 7 N s
97 -5.955088 4 C s 101 5.571574 4 C s
14 -5.531912 1 C s 190 4.377613 7 N py
186 -4.252998 7 N py 157 -2.980981 6 N py
Vector 93 Occ=0.000000D+00 E= 9.244307D-01
MO Center= -7.7D-02, -5.5D-01, -9.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.684484 7 N s 159 -9.982223 6 N s
184 -9.726521 7 N s 155 8.158187 6 N s
101 6.200386 4 C s 10 4.910954 1 C s
14 -4.741077 1 C s 72 -4.700643 3 N s
190 4.406322 7 N py 130 -3.742196 5 O s
Vector 94 Occ=0.000000D+00 E= 9.394586D-01
MO Center= 1.6D-01, -1.5D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.888814 7 N s 10 -7.975234 1 C s
68 6.063217 3 N s 11 -5.927644 1 C px
155 -5.553236 6 N s 185 -5.249512 7 N px
188 4.093886 7 N s 98 3.446003 4 C px
159 -2.988778 6 N s 14 2.565687 1 C s
Vector 95 Occ=0.000000D+00 E= 9.591406D-01
MO Center= 7.1D-01, -5.0D-03, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.689824 6 N s 188 -11.490376 7 N s
190 -4.462188 7 N py 184 4.108914 7 N s
155 -4.020189 6 N s 130 3.913838 5 O s
14 3.867222 1 C s 99 -3.743737 4 C py
12 -3.595218 1 C py 161 -3.597272 6 N py
Vector 96 Occ=0.000000D+00 E= 9.666008D-01
MO Center= -9.3D-02, -1.2D+00, 4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.110968 2 O s 159 -5.768722 6 N s
12 4.876689 1 C py 184 -4.212525 7 N s
155 4.004499 6 N s 10 -3.692220 1 C s
72 3.125112 3 N s 188 2.673186 7 N s
99 2.585371 4 C py 130 -2.521684 5 O s
Vector 97 Occ=0.000000D+00 E= 1.014045D+00
MO Center= -3.2D-02, 3.0D-02, -4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.808200 7 N s 184 -5.232481 7 N s
155 5.162723 6 N s 159 -4.022252 6 N s
68 3.464616 3 N s 99 3.477845 4 C py
130 -3.162311 5 O s 97 -2.533509 4 C s
14 -2.262156 1 C s 101 2.169526 4 C s
Vector 98 Occ=0.000000D+00 E= 1.032241D+00
MO Center= -1.4D-01, -6.4D-02, -6.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.222882 4 C s 155 -5.791382 6 N s
69 -5.423310 3 N px 10 5.385139 1 C s
68 -4.704792 3 N s 99 -4.312770 4 C py
184 -4.304767 7 N s 101 3.438967 4 C s
43 -3.040757 2 O s 72 -2.611227 3 N s
Vector 99 Occ=0.000000D+00 E= 1.054919D+00
MO Center= -2.0D-01, 2.4D-01, 4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.183258 4 C s 99 -6.061938 4 C py
126 4.334283 5 O s 39 4.038584 2 O s
130 3.642548 5 O s 68 -3.552833 3 N s
93 -3.168671 4 C s 155 -3.127816 6 N s
160 2.779293 6 N px 184 2.655039 7 N s
Vector 100 Occ=0.000000D+00 E= 1.075909D+00
MO Center= -1.9D-02, 6.7D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.546325 5 O s 69 5.501265 3 N px
99 5.150538 4 C py 68 4.904788 3 N s
43 -3.467206 2 O s 39 3.282603 2 O s
215 2.836372 9 H s 128 2.476371 5 O py
188 2.428493 7 N s 12 -2.215564 1 C py
Vector 101 Occ=0.000000D+00 E= 1.095815D+00
MO Center= 1.5D-01, -2.8D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.000699 6 N s 156 -4.241258 6 N px
184 -4.262245 7 N s 10 3.401858 1 C s
43 -2.860784 2 O s 225 2.664195 10 H s
68 2.075866 3 N s 185 2.076364 7 N px
188 -1.944757 7 N s 97 -1.881369 4 C s
Vector 102 Occ=0.000000D+00 E= 1.108152D+00
MO Center= 8.7D-03, -2.3D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.831119 7 N s 97 8.169845 4 C s
155 -7.404265 6 N s 68 -6.644805 3 N s
99 -5.708163 4 C py 11 -5.139908 1 C px
156 4.664577 6 N px 159 -4.046912 6 N s
188 3.881049 7 N s 72 -3.773852 3 N s
Vector 103 Occ=0.000000D+00 E= 1.117491D+00
MO Center= -4.1D-01, -1.1D+00, -3.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.479456 7 N s 101 7.199846 4 C s
14 -7.077269 1 C s 43 -6.328276 2 O s
16 -6.025808 1 C py 159 -5.581520 6 N s
97 -5.206356 4 C s 68 4.980238 3 N s
10 -3.744639 1 C s 39 3.394120 2 O s
Vector 104 Occ=0.000000D+00 E= 1.143015D+00
MO Center= -3.1D-01, -8.4D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.481555 7 N s 101 -4.037721 4 C s
14 3.941085 1 C s 159 3.881724 6 N s
155 -3.724081 6 N s 11 -3.179185 1 C px
188 -3.144949 7 N s 16 2.877120 1 C py
39 -2.343392 2 O s 103 1.871448 4 C py
Vector 105 Occ=0.000000D+00 E= 1.170942D+00
MO Center= -3.2D-01, -7.2D-01, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.139329 1 C s 68 -5.726836 3 N s
101 4.536165 4 C s 126 -3.910047 5 O s
97 3.816836 4 C s 39 -3.309614 2 O s
159 -3.191461 6 N s 14 -3.150232 1 C s
11 -2.786265 1 C px 156 2.526127 6 N px
Vector 106 Occ=0.000000D+00 E= 1.179565D+00
MO Center= -2.8D-01, 7.9D-01, -6.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.440496 4 C s 68 -6.811312 3 N s
12 6.695044 1 C py 39 6.066131 2 O s
184 -5.347112 7 N s 10 4.589441 1 C s
69 -3.772576 3 N px 156 3.270289 6 N px
130 -2.905678 5 O s 226 -2.571299 10 H s
Vector 107 Occ=0.000000D+00 E= 1.221537D+00
MO Center= -3.9D-01, 1.8D+00, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.150784 4 C s 68 2.915776 3 N s
129 -1.896094 5 O pz 133 1.333127 5 O pz
104 -1.313910 4 C pz 99 1.052187 4 C py
12 -0.945120 1 C py 155 0.919649 6 N s
71 -0.902294 3 N pz 184 -0.902619 7 N s
Vector 108 Occ=0.000000D+00 E= 1.222600D+00
MO Center= -5.5D-02, 7.9D-01, 2.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.099547 7 N s 10 -6.602888 1 C s
11 -4.873975 1 C px 68 -3.651193 3 N s
97 3.534292 4 C s 99 -3.232014 4 C py
126 3.234988 5 O s 159 -2.896697 6 N s
12 -2.828861 1 C py 72 2.683914 3 N s
Vector 109 Occ=0.000000D+00 E= 1.244938D+00
MO Center= -9.7D-02, 5.5D-01, 9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.971929 1 C s 188 -6.669261 7 N s
97 -5.247453 4 C s 159 4.671845 6 N s
184 -3.590438 7 N s 14 3.385228 1 C s
70 2.757949 3 N py 126 2.377384 5 O s
39 -2.140951 2 O s 161 -2.092942 6 N py
Vector 110 Occ=0.000000D+00 E= 1.275932D+00
MO Center= -2.2D-01, 3.2D-01, -3.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.776625 7 N s 11 -6.943232 1 C px
155 -4.382645 6 N s 39 -4.013529 2 O s
97 3.551749 4 C s 10 -3.077860 1 C s
70 3.058489 3 N py 98 2.751518 4 C px
188 2.363697 7 N s 68 -2.166539 3 N s
Vector 111 Occ=0.000000D+00 E= 1.297105D+00
MO Center= -3.1D-01, -1.6D-05, -1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.132612 4 C s 126 -6.612250 5 O s
10 -6.351649 1 C s 159 -6.336808 6 N s
39 5.628663 2 O s 184 -5.446973 7 N s
188 5.183482 7 N s 70 -5.124527 3 N py
11 4.974828 1 C px 12 4.885390 1 C py
Vector 112 Occ=0.000000D+00 E= 1.312612D+00
MO Center= 3.9D-02, -3.2D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.684831 4 C s 12 -8.283927 1 C py
39 -7.224122 2 O s 10 -4.495374 1 C s
157 -4.037844 6 N py 70 -3.742447 3 N py
68 3.332528 3 N s 188 3.046229 7 N s
159 -2.930318 6 N s 99 -2.705556 4 C py
Vector 113 Occ=0.000000D+00 E= 1.346806D+00
MO Center= 3.9D-01, -2.6D-01, 2.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.933665 6 N s 184 9.278190 7 N s
10 7.860152 1 C s 157 7.011780 6 N py
188 -6.807403 7 N s 97 -5.750718 4 C s
126 5.436541 5 O s 12 -5.248080 1 C py
99 -3.817271 4 C py 186 3.721635 7 N py
Vector 114 Occ=0.000000D+00 E= 1.362186D+00
MO Center= -5.0D-02, -3.5D-01, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.336399 7 N s 99 -4.013612 4 C py
126 3.767316 5 O s 157 3.656623 6 N py
155 -3.299900 6 N s 68 -3.196447 3 N s
39 -3.162386 2 O s 159 2.335321 6 N s
10 2.142330 1 C s 186 1.802168 7 N py
Vector 115 Occ=0.000000D+00 E= 1.393124D+00
MO Center= -4.4D-01, -6.9D-01, 3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.795144 1 C s 39 5.522876 2 O s
12 5.444969 1 C py 68 -4.306021 3 N s
126 -3.942807 5 O s 70 3.292433 3 N py
11 -2.913308 1 C px 188 -2.892124 7 N s
159 2.825863 6 N s 72 -2.802391 3 N s
Vector 116 Occ=0.000000D+00 E= 1.411097D+00
MO Center= -2.5D-01, 1.8D-01, 1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.150012 4 C s 99 8.212323 4 C py
68 7.173627 3 N s 126 -7.055966 5 O s
10 5.668204 1 C s 159 -4.795033 6 N s
155 4.705515 6 N s 184 -4.466433 7 N s
130 -4.328812 5 O s 101 3.795049 4 C s
Vector 117 Occ=0.000000D+00 E= 1.438046D+00
MO Center= -1.7D-01, 3.2D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.905530 4 C s 10 6.807969 1 C s
99 5.948819 4 C py 126 -5.920411 5 O s
155 4.439643 6 N s 226 -4.225613 10 H s
216 3.968763 9 H s 130 -3.660547 5 O s
69 3.490007 3 N px 184 -3.358066 7 N s
Vector 118 Occ=0.000000D+00 E= 1.472719D+00
MO Center= -2.1D-01, -1.5D-01, 2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.651472 5 O s 155 8.145657 6 N s
99 8.022054 4 C py 98 -6.854090 4 C px
159 5.988105 6 N s 156 -5.826344 6 N px
184 -3.452499 7 N s 10 -3.300020 1 C s
130 -3.292353 5 O s 97 -3.102901 4 C s
Vector 119 Occ=0.000000D+00 E= 1.485647D+00
MO Center= -2.0D-01, -1.2D-01, -1.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.183605 1 C s 99 4.857909 4 C py
126 -4.538525 5 O s 68 4.208657 3 N s
188 -3.502296 7 N s 6 -2.551255 1 C s
24 -2.380301 1 C dxx 161 -2.250298 6 N py
216 -2.234457 9 H s 130 -2.069195 5 O s
Vector 120 Occ=0.000000D+00 E= 1.519120D+00
MO Center= 2.4D-01, 6.2D-01, -3.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.496754 4 C s 184 6.800053 7 N s
126 6.441845 5 O s 99 -4.710112 4 C py
72 -4.559122 3 N s 93 -4.324413 4 C s
157 4.177694 6 N py 114 -3.883314 4 C dyy
12 -3.409231 1 C py 155 -3.266996 6 N s
Vector 121 Occ=0.000000D+00 E= 1.541217D+00
MO Center= -1.3D-01, -4.8D-01, 4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.963559 1 C s 97 8.228248 4 C s
68 -7.238734 3 N s 72 -6.329858 3 N s
14 5.878955 1 C s 6 -5.205540 1 C s
24 -5.184518 1 C dxx 70 -4.594420 3 N py
69 -4.557387 3 N px 39 3.903812 2 O s
Vector 122 Occ=0.000000D+00 E= 1.553594D+00
MO Center= -3.6D-02, 9.2D-01, 3.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.512523 4 C s 10 6.816440 1 C s
72 -6.706562 3 N s 101 5.476360 4 C s
126 5.259520 5 O s 159 -5.178716 6 N s
93 -5.076917 4 C s 70 4.714030 3 N py
111 -4.656682 4 C dxx 68 -4.588275 3 N s
Vector 123 Occ=0.000000D+00 E= 1.579396D+00
MO Center= -1.1D-01, 2.2D-01, -2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.960384 4 C s 68 -7.399043 3 N s
99 -6.776000 4 C py 126 6.121158 5 O s
69 -5.819488 3 N px 188 5.694828 7 N s
159 -5.497591 6 N s 101 4.395604 4 C s
93 -4.161235 4 C s 155 -3.509398 6 N s
Vector 124 Occ=0.000000D+00 E= 1.606713D+00
MO Center= 2.4D-01, 3.1D-01, 3.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.713981 4 C s 155 -9.658553 6 N s
99 -8.473806 4 C py 156 8.425114 6 N px
159 -6.783206 6 N s 188 6.557351 7 N s
126 6.224161 5 O s 225 -5.281863 10 H s
98 5.099771 4 C px 68 -4.936089 3 N s
Vector 125 Occ=0.000000D+00 E= 1.652967D+00
MO Center= 5.3D-02, 1.2D-01, 3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.362055 3 N s 155 -5.826058 6 N s
184 -4.457040 7 N s 69 4.386286 3 N px
156 3.426570 6 N px 215 2.898377 9 H s
11 2.811367 1 C px 64 -2.432342 3 N s
98 2.212811 4 C px 126 -1.838915 5 O s
Vector 126 Occ=0.000000D+00 E= 1.664502D+00
MO Center= 2.2D-01, 3.9D-02, 3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.323357 7 N s 39 2.691453 2 O s
26 -2.155565 1 C dxz 200 -1.790925 7 N dxz
11 -1.157480 1 C px 157 1.114959 6 N py
206 -1.066311 8 H s 155 1.057561 6 N s
187 0.925034 7 N pz 6 -0.890372 1 C s
Vector 127 Occ=0.000000D+00 E= 1.728628D+00
MO Center= 3.8D-01, 4.8D-01, 1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.386666 7 N s 39 -2.653391 2 O s
155 2.421768 6 N s 12 -2.280392 1 C py
68 2.030483 3 N s 156 -1.952122 6 N px
11 -1.892746 1 C px 93 -1.529932 4 C s
10 -1.495899 1 C s 70 1.489481 3 N py
Vector 128 Occ=0.000000D+00 E= 1.735870D+00
MO Center= -6.3D-02, 7.6D-01, 1.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.174792 3 N s 69 5.704866 3 N px
12 -5.638336 1 C py 10 -4.414482 1 C s
97 -4.114586 4 C s 72 3.678064 3 N s
184 3.507768 7 N s 156 -3.171910 6 N px
155 3.021896 6 N s 99 2.993073 4 C py
Vector 129 Occ=0.000000D+00 E= 1.811183D+00
MO Center= 1.7D-01, -5.6D-02, 1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.906641 3 N s 97 -7.930317 4 C s
184 4.273641 7 N s 155 3.065429 6 N s
10 -3.033393 1 C s 157 2.566814 6 N py
69 2.443942 3 N px 99 2.380211 4 C py
159 2.314595 6 N s 161 -1.957634 6 N py
Vector 130 Occ=0.000000D+00 E= 1.851258D+00
MO Center= 4.6D-02, -8.0D-01, 9.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.785544 1 C s 155 -2.786836 6 N s
12 2.686811 1 C py 97 2.601103 4 C s
70 2.333513 3 N py 185 2.122833 7 N px
184 -1.828289 7 N s 188 -1.820528 7 N s
98 1.759827 4 C px 68 -1.711754 3 N s
Vector 131 Occ=0.000000D+00 E= 1.870857D+00
MO Center= -3.7D-02, -6.2D-02, 8.0D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.619072 7 N s 10 -7.986784 1 C s
159 -5.235997 6 N s 14 -4.971605 1 C s
11 -4.690811 1 C px 101 4.656609 4 C s
185 -4.138527 7 N px 188 4.104322 7 N s
70 3.798939 3 N py 68 3.627066 3 N s
Vector 132 Occ=0.000000D+00 E= 1.932355D+00
MO Center= 3.0D-01, -3.4D-01, 9.6D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.984030 7 N s 155 -9.183984 6 N s
68 -6.791871 3 N s 157 5.375810 6 N py
186 5.298324 7 N py 159 4.711895 6 N s
188 -4.291676 7 N s 97 4.175186 4 C s
99 -3.611197 4 C py 10 -3.266037 1 C s
Vector 133 Occ=0.000000D+00 E= 1.965495D+00
MO Center= 2.0D-01, 3.7D-01, 4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.504486 7 N s 68 7.549909 3 N s
12 -3.364050 1 C py 186 2.481770 7 N py
188 -2.026285 7 N s 157 1.914413 6 N py
10 -1.843196 1 C s 180 -1.809729 7 N s
39 -1.775394 2 O s 27 -1.714858 1 C dyy
Vector 134 Occ=0.000000D+00 E= 1.978939D+00
MO Center= -9.5D-03, 1.9D-01, -4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.983444 3 N s 155 7.109211 6 N s
184 3.394755 7 N s 27 -2.638284 1 C dyy
12 -2.577337 1 C py 87 -2.206265 3 N dzz
159 -2.172739 6 N s 215 -1.941716 9 H s
114 -1.887666 4 C dyy 72 -1.808395 3 N s
Vector 135 Occ=0.000000D+00 E= 2.007579D+00
MO Center= 2.2D-01, -2.8D-01, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.747187 7 N s 68 -4.423195 3 N s
11 -4.072389 1 C px 185 -3.913278 7 N px
159 -3.849312 6 N s 155 -3.657629 6 N s
156 3.351278 6 N px 188 2.720896 7 N s
98 2.690580 4 C px 97 2.328722 4 C s
Vector 136 Occ=0.000000D+00 E= 2.028077D+00
MO Center= 4.1D-01, 2.8D-01, 1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.253388 6 N s 68 -11.496641 3 N s
159 -11.500146 6 N s 184 -6.591706 7 N s
188 6.514333 7 N s 101 4.333378 4 C s
225 -4.199458 10 H s 72 4.155026 3 N s
14 -3.894663 1 C s 160 3.900453 6 N px
Vector 137 Occ=0.000000D+00 E= 2.055351D+00
MO Center= -9.6D-02, -9.4D-01, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.800273 7 N s 155 -7.040059 6 N s
11 -4.533234 1 C px 185 -3.613081 7 N px
97 2.795203 4 C s 68 -2.751968 3 N s
98 1.971165 4 C px 156 1.967067 6 N px
28 1.869761 1 C dyz 24 -1.764537 1 C dxx
Vector 138 Occ=0.000000D+00 E= 2.145003D+00
MO Center= 1.6D-01, -4.2D-02, -2.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.018865 9 H s 184 4.723597 7 N s
225 4.054535 10 H s 82 -3.547408 3 N dxx
99 3.533477 4 C py 10 -3.220619 1 C s
126 -3.095677 5 O s 114 2.979154 4 C dyy
39 -2.780997 2 O s 101 -2.545995 4 C s
Vector 139 Occ=0.000000D+00 E= 2.150702D+00
MO Center= 3.7D-01, 3.0D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.967056 6 N s 188 -5.347896 7 N s
114 4.903479 4 C dyy 225 3.720298 10 H s
215 3.633017 9 H s 126 -3.257886 5 O s
186 3.032200 7 N py 12 -2.827737 1 C py
172 -2.505551 6 N dyy 112 -2.367826 4 C dxy
Vector 140 Occ=0.000000D+00 E= 2.191575D+00
MO Center= -2.5D-01, -1.1D+00, -1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.525206 2 O s 205 -6.049115 8 H s
68 4.968744 3 N s 40 -3.437701 2 O px
188 3.333091 7 N s 25 -3.238342 1 C dxy
184 -3.174940 7 N s 43 -2.446504 2 O s
42 2.150060 2 O pz 55 -2.119026 2 O dxz
Vector 141 Occ=0.000000D+00 E= 2.227175D+00
MO Center= 3.1D-01, -3.7D-01, -3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.230885 7 N s 188 -9.879851 7 N s
155 -6.938175 6 N s 159 6.391295 6 N s
68 -5.793759 3 N s 101 -3.820094 4 C s
25 3.258625 1 C dxy 14 3.204087 1 C s
72 3.127640 3 N s 198 -2.904852 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.240632D+00
MO Center= -2.1D-01, 4.8D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 3.571002 8 H s 39 -3.036535 2 O s
188 3.023203 7 N s 159 -2.622157 6 N s
115 2.322827 4 C dyz 155 1.753966 6 N s
184 -1.705248 7 N s 144 1.672708 5 O dyz
40 1.642782 2 O px 101 1.340310 4 C s
Vector 143 Occ=0.000000D+00 E= 2.259673D+00
MO Center= 2.9D-01, -3.5D-01, -2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.421521 7 N s 184 -5.109915 7 N s
39 -3.859389 2 O s 12 -3.645175 1 C py
215 3.609571 9 H s 14 -3.411538 1 C s
43 -2.714601 2 O s 201 2.425207 7 N dyy
16 -2.245809 1 C py 155 -2.108327 6 N s
Vector 144 Occ=0.000000D+00 E= 2.284623D+00
MO Center= -5.6D-03, -6.1D-01, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.191029 6 N s 27 2.832624 1 C dyy
114 -2.763629 4 C dyy 225 -2.717231 10 H s
215 2.649951 9 H s 24 -2.392128 1 C dxx
184 2.256053 7 N s 70 -2.230103 3 N py
159 -2.217605 6 N s 199 2.072198 7 N dxy
Vector 145 Occ=0.000000D+00 E= 2.382885D+00
MO Center= 3.1D-01, 4.4D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.071016 6 N s 188 -5.226217 7 N s
225 -5.221313 10 H s 155 -4.780545 6 N s
72 -4.095096 3 N s 169 3.921624 6 N dxx
112 3.839124 4 C dxy 39 -3.707750 2 O s
215 3.719215 9 H s 151 3.553620 6 N s
Vector 146 Occ=0.000000D+00 E= 2.530208D+00
MO Center= -1.7D-01, -1.1D+00, 2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.928554 2 O s 12 5.022822 1 C py
41 4.218888 2 O py 225 -4.008361 10 H s
27 -2.903540 1 C dyy 6 -2.774058 1 C s
11 2.589123 1 C px 157 2.575873 6 N py
24 -2.370433 1 C dxx 156 2.348529 6 N px
Vector 147 Occ=0.000000D+00 E= 2.597353D+00
MO Center= -3.1D-01, -1.1D+00, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.496942 1 C dxy 205 -3.025412 8 H s
159 -2.217163 6 N s 99 -1.875407 4 C py
188 1.743535 7 N s 215 1.690101 9 H s
68 1.655055 3 N s 69 1.657580 3 N px
126 1.579002 5 O s 70 -1.515653 3 N py
Vector 148 Occ=0.000000D+00 E= 2.670757D+00
MO Center= -1.1D-01, 1.4D+00, 1.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.814909 4 C dxy 159 -2.684097 6 N s
155 2.298516 6 N s 188 2.239180 7 N s
14 -1.968171 1 C s 25 1.750283 1 C dxy
101 1.645467 4 C s 172 -1.635277 6 N dyy
141 1.614074 5 O dxy 127 -1.447726 5 O px
Vector 149 Occ=0.000000D+00 E= 2.703389D+00
MO Center= -4.9D-01, 8.0D-01, 7.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.053461 5 O s 99 -6.095623 4 C py
128 -5.338164 5 O py 39 -4.938083 2 O s
12 -4.731726 1 C py 93 -3.806012 4 C s
114 -3.534411 4 C dyy 97 -3.199215 4 C s
155 -3.137304 6 N s 14 -2.995130 1 C s
Vector 150 Occ=0.000000D+00 E= 2.753341D+00
MO Center= -5.0D-01, -9.2D-01, 8.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.038545 5 O s 184 6.510870 7 N s
99 -4.297259 4 C py 39 -4.234569 2 O s
155 -3.532817 6 N s 10 -3.419370 1 C s
128 -3.332921 5 O py 93 -3.055803 4 C s
11 -2.522901 1 C px 25 -2.489706 1 C dxy
Vector 151 Occ=0.000000D+00 E= 2.899030D+00
MO Center= -6.8D-02, 2.7D-01, 3.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.448836 4 C pz 69 1.282504 3 N px
9 1.168552 1 C pz 92 -1.016054 4 C pz
73 0.991972 3 N px 215 0.984172 9 H s
216 0.879569 9 H s 5 -0.821988 1 C pz
10 -0.822857 1 C s 100 -0.761903 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.932515D+00
MO Center= -1.0D-01, -2.2D-01, -1.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.097122 7 N s 9 -1.466394 1 C pz
11 -1.326206 1 C px 96 1.236064 4 C pz
39 -1.153493 2 O s 5 0.984721 1 C pz
10 -0.896990 1 C s 126 0.870474 5 O s
92 -0.820060 4 C pz 43 0.722826 2 O s
Vector 153 Occ=0.000000D+00 E= 3.064549D+00
MO Center= -3.5D-01, 2.7D-01, -1.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.365122 9 H s 225 -4.158662 10 H s
69 4.020992 3 N px 156 3.605313 6 N px
159 -3.578248 6 N s 188 2.833015 7 N s
184 2.605645 7 N s 39 2.209559 2 O s
27 -1.830005 1 C dyy 72 1.837756 3 N s
Vector 154 Occ=0.000000D+00 E= 3.175302D+00
MO Center= -1.4D-01, 4.9D-02, -4.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.872307 2 O s 126 5.834666 5 O s
184 -3.370597 7 N s 43 -3.032431 2 O s
130 -2.096865 5 O s 159 1.915681 6 N s
225 1.756475 10 H s 10 1.651249 1 C s
53 -1.654186 2 O dxx 58 -1.617945 2 O dzz
Vector 155 Occ=0.000000D+00 E= 3.234096D+00
MO Center= -2.5D-01, 1.5D+00, -2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.449596 5 O s 184 6.167718 7 N s
99 -5.626164 4 C py 39 -5.323642 2 O s
155 -5.023078 6 N s 157 3.016456 6 N py
145 -2.746701 5 O dzz 143 -2.731488 5 O dyy
140 -2.592523 5 O dxx 156 2.532196 6 N px
Vector 156 Occ=0.000000D+00 E= 3.258492D+00
MO Center= -2.1D-01, -6.4D-01, -3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.363534 2 O s 159 -2.924177 6 N s
69 -2.755825 3 N px 12 2.663659 1 C py
126 -2.640646 5 O s 114 2.579460 4 C dyy
156 2.378883 6 N px 112 -2.291882 4 C dxy
188 2.291653 7 N s 225 -2.172408 10 H s
Vector 157 Occ=0.000000D+00 E= 3.281685D+00
MO Center= -4.5D-02, 3.6D-01, -1.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.008866 7 N s 10 1.973687 1 C s
107 1.377004 4 C dxz 11 1.073770 1 C px
159 1.006663 6 N s 20 -0.996361 1 C dxz
188 -0.933807 7 N s 39 -0.922621 2 O s
113 -0.916911 4 C dxz 156 -0.759722 6 N px
Vector 158 Occ=0.000000D+00 E= 3.310866D+00
MO Center= -1.4D-01, -4.1D-03, 4.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.485244 2 O s 184 1.696324 7 N s
188 1.325780 7 N s 68 -1.282568 3 N s
11 -1.185655 1 C px 97 1.155239 4 C s
22 1.106983 1 C dyz 43 -1.084344 2 O s
155 -0.991804 6 N s 109 -0.942671 4 C dyz
Vector 159 Occ=0.000000D+00 E= 3.368097D+00
MO Center= -1.4D-01, -2.8D-01, 5.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.023366 2 O s 10 -1.639903 1 C s
97 1.353270 4 C s 205 -1.181561 8 H s
20 1.170397 1 C dxz 26 -1.145272 1 C dxz
215 -1.033239 9 H s 126 1.005610 5 O s
69 -0.887380 3 N px 216 -0.872655 9 H s
Vector 160 Occ=0.000000D+00 E= 3.382575D+00
MO Center= -3.2D-01, 8.0D-02, 1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.587481 4 C s 10 -3.694415 1 C s
155 -2.258000 6 N s 184 2.211932 7 N s
99 -2.183093 4 C py 68 -2.072579 3 N s
95 1.464564 4 C py 11 -1.398197 1 C px
130 1.336643 5 O s 74 -1.322925 3 N py
Vector 161 Occ=0.000000D+00 E= 3.404620D+00
MO Center= -7.8D-02, -5.2D-03, -1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.804515 3 N s 97 -4.341720 4 C s
10 -3.829549 1 C s 39 -2.245858 2 O s
12 -2.202888 1 C py 69 2.142295 3 N px
159 1.819560 6 N s 155 1.734909 6 N s
156 -1.734586 6 N px 225 1.676779 10 H s
Vector 162 Occ=0.000000D+00 E= 3.441206D+00
MO Center= -6.4D-02, 1.6D-01, -1.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.589483 6 N s 184 -3.792168 7 N s
68 2.815418 3 N s 126 -2.428700 5 O s
25 2.371304 1 C dxy 99 2.323186 4 C py
98 -2.311596 4 C px 156 -2.260079 6 N px
97 -2.070952 4 C s 11 2.025931 1 C px
Vector 163 Occ=0.000000D+00 E= 3.471603D+00
MO Center= -8.8D-02, 2.1D-01, 6.6D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.661476 7 N s 155 -2.378763 6 N s
126 2.247395 5 O s 10 -1.829741 1 C s
98 1.732310 4 C px 12 -1.713302 1 C py
68 1.719171 3 N s 112 -1.492860 4 C dxy
39 -1.367942 2 O s 69 1.182673 3 N px
Vector 164 Occ=0.000000D+00 E= 3.541212D+00
MO Center= -1.6D-01, 2.4D-01, -6.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.689368 3 N s 69 2.363131 3 N px
99 2.210526 4 C py 112 -2.086545 4 C dxy
94 2.035771 4 C px 25 1.978500 1 C dxy
98 1.776241 4 C px 27 -1.635702 1 C dyy
39 1.607456 2 O s 97 -1.444515 4 C s
Vector 165 Occ=0.000000D+00 E= 3.558939D+00
MO Center= 1.4D-01, -6.4D-02, -3.3D-05, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.467381 1 C s 69 -2.764194 3 N px
72 -2.709298 3 N s 159 2.676774 6 N s
68 -2.494534 3 N s 70 2.380576 3 N py
155 -2.276851 6 N s 215 -2.053062 9 H s
126 1.862377 5 O s 97 -1.843784 4 C s
Vector 166 Occ=0.000000D+00 E= 3.581544D+00
MO Center= -1.5D-01, 1.9D-01, 9.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.339417 4 C s 155 -2.881238 6 N s
70 -2.617440 3 N py 10 -2.568201 1 C s
99 -2.436569 4 C py 215 -2.237729 9 H s
39 -2.072598 2 O s 126 2.027615 5 O s
72 -1.951134 3 N s 112 1.892949 4 C dxy
Vector 167 Occ=0.000000D+00 E= 3.655180D+00
MO Center= 9.0D-02, -7.9D-01, 8.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.847684 7 N s 39 -5.197856 2 O s
155 -3.854077 6 N s 159 -3.710099 6 N s
126 3.432141 5 O s 188 3.431874 7 N s
185 -2.851272 7 N px 7 -2.545033 1 C px
41 -2.499309 2 O py 101 2.469573 4 C s
Vector 168 Occ=0.000000D+00 E= 3.674421D+00
MO Center= 1.0D-01, 3.8D-01, -1.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.851309 5 O s 10 2.723853 1 C s
215 -1.715102 9 H s 95 1.566852 4 C py
188 -1.541417 7 N s 184 -1.476128 7 N s
159 1.363697 6 N s 72 -1.324060 3 N s
114 1.313934 4 C dyy 69 -1.205010 3 N px
Vector 169 Occ=0.000000D+00 E= 3.692112D+00
MO Center= 3.1D-01, 9.8D-02, -1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.646881 1 C s 39 -2.632235 2 O s
97 1.739102 4 C s 68 1.679304 3 N s
8 -1.592115 1 C py 126 -1.588554 5 O s
112 -1.534536 4 C dxy 184 1.129335 7 N s
95 1.111242 4 C py 24 -1.087207 1 C dxx
Vector 170 Occ=0.000000D+00 E= 3.768112D+00
MO Center= -1.5D-01, -1.7D-03, 3.5D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.671451 4 C s 10 2.386763 1 C s
68 -2.085514 3 N s 155 -1.902929 6 N s
99 -1.872921 4 C py 126 1.876582 5 O s
156 1.823792 6 N px 159 -1.356883 6 N s
225 -1.358405 10 H s 69 -1.119900 3 N px
Vector 171 Occ=0.000000D+00 E= 3.797179D+00
MO Center= -1.0D+00, -1.9D+00, 3.4D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.100163 5 O s 159 -1.961600 6 N s
12 -1.830160 1 C py 184 1.720363 7 N s
155 -1.670289 6 N s 188 1.665770 7 N s
10 -1.653569 1 C s 39 -1.294717 2 O s
25 1.286112 1 C dxy 99 -1.206843 4 C py
Vector 172 Occ=0.000000D+00 E= 3.851073D+00
MO Center= -4.4D-01, -1.4D-01, 2.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.430089 3 N s 99 3.579748 4 C py
69 3.169242 3 N px 126 -3.059877 5 O s
97 -2.987839 4 C s 10 -2.937643 1 C s
155 2.933445 6 N s 72 2.739793 3 N s
12 -2.520997 1 C py 156 -1.984145 6 N px
Vector 173 Occ=0.000000D+00 E= 3.910753D+00
MO Center= 3.0D-01, 7.0D-01, -4.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.534901 4 C s 184 2.985237 7 N s
112 -2.247697 4 C dxy 226 -2.013212 10 H s
188 1.937100 7 N s 157 1.898801 6 N py
93 -1.811676 4 C s 111 -1.644384 4 C dxx
160 1.634106 6 N px 70 1.442893 3 N py
Vector 174 Occ=0.000000D+00 E= 3.948751D+00
MO Center= 9.3D-01, -2.4D-01, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.163126 7 N s 155 -1.307287 6 N s
188 1.201488 7 N s 183 -1.084791 7 N pz
11 -1.065317 1 C px 39 -1.068819 2 O s
68 -1.052930 3 N s 97 1.058131 4 C s
99 -0.950953 4 C py 126 0.875509 5 O s
Vector 175 Occ=0.000000D+00 E= 3.993070D+00
MO Center= -4.9D-01, -9.9D-01, 2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.972203 3 N s 155 3.518794 6 N s
99 3.256969 4 C py 184 -3.083658 7 N s
126 -2.676986 5 O s 69 2.447585 3 N px
97 -2.437793 4 C s 11 1.910504 1 C px
188 -1.592688 7 N s 72 1.560772 3 N s
Vector 176 Occ=0.000000D+00 E= 4.057132D+00
MO Center= -2.5D-01, 6.8D-03, -1.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.141174 3 N s 25 1.686061 1 C dxy
39 -1.638731 2 O s 69 1.504408 3 N px
216 1.339257 9 H s 12 -1.276262 1 C py
73 1.189819 3 N px 226 -1.155467 10 H s
72 1.075688 3 N s 160 0.786172 6 N px
Vector 177 Occ=0.000000D+00 E= 4.078491D+00
MO Center= -3.3D-01, -6.7D-02, -1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.195533 1 C s 25 1.517406 1 C dxy
97 1.396890 4 C s 215 -1.280282 9 H s
72 -1.250607 3 N s 70 -1.232747 3 N py
39 -1.141280 2 O s 69 -1.033719 3 N px
67 -0.992072 3 N pz 99 -0.947968 4 C py
Vector 178 Occ=0.000000D+00 E= 4.102024D+00
MO Center= 8.2D-01, 2.7D-02, 2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.360392 1 C dxy 39 -1.302836 2 O s
157 1.041036 6 N py 184 1.042100 7 N s
154 -0.987469 6 N pz 158 0.885904 6 N pz
27 0.795297 1 C dyy 183 0.790933 7 N pz
159 0.767931 6 N s 150 0.754725 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.141905D+00
MO Center= 1.5D-01, 3.0D-01, -4.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.431280 3 N s 98 -2.651470 4 C px
155 2.455849 6 N s 12 -2.364211 1 C py
157 2.110759 6 N py 159 2.056781 6 N s
126 -2.019336 5 O s 156 -2.016787 6 N px
69 1.886144 3 N px 99 1.866136 4 C py
Vector 180 Occ=0.000000D+00 E= 4.182641D+00
MO Center= -7.4D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.841618 4 C s 72 -2.572460 3 N s
184 1.725081 7 N s 101 1.507165 4 C s
206 -1.443980 8 H s 99 -1.380095 4 C py
225 -1.276824 10 H s 39 1.205562 2 O s
68 -1.188192 3 N s 111 -1.171644 4 C dxx
Vector 181 Occ=0.000000D+00 E= 4.235710D+00
MO Center= -1.1D+00, -5.0D-01, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.633325 1 C s 27 1.942932 1 C dyy
70 1.760264 3 N py 184 -1.704059 7 N s
99 1.580858 4 C py 126 -1.567197 5 O s
12 1.528238 1 C py 159 1.496804 6 N s
83 1.433155 3 N dxy 14 1.386676 1 C s
Vector 182 Occ=0.000000D+00 E= 4.241800D+00
MO Center= 5.2D-01, 1.1D-02, 3.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.411986 6 N s 68 4.294961 3 N s
99 2.729725 4 C py 156 -2.661279 6 N px
114 -2.570571 4 C dyy 69 2.094122 3 N px
226 1.996197 10 H s 93 -1.902751 4 C s
95 1.832830 4 C py 12 -1.570005 1 C py
Vector 183 Occ=0.000000D+00 E= 4.311604D+00
MO Center= 5.6D-01, 6.4D-01, -1.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.431188 4 C s 68 -4.809896 3 N s
156 3.385707 6 N px 69 -3.345133 3 N px
155 -2.735919 6 N s 99 -2.499932 4 C py
114 2.444890 4 C dyy 112 -2.164562 4 C dxy
10 2.097718 1 C s 184 -1.557882 7 N s
Vector 184 Occ=0.000000D+00 E= 4.870885D+00
MO Center= 2.2D-01, 5.0D-02, 1.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.534826 7 N s 80 1.302025 3 N dyz
167 1.029895 6 N dyz 86 -0.888350 3 N dyz
11 -0.856548 1 C px 173 -0.844295 6 N dyz
196 0.780303 7 N dyz 202 -0.703727 7 N dyz
70 0.668385 3 N py 97 0.590156 4 C s
Vector 185 Occ=0.000000D+00 E= 4.905573D+00
MO Center= 1.1D+00, -3.7D-02, 2.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.222140 6 N dxz 6 1.160491 1 C s
10 -1.133746 1 C s 184 -1.082324 7 N s
194 0.951762 7 N dxz 24 0.921669 1 C dxx
97 -0.897842 4 C s 171 -0.877568 6 N dxz
196 0.852389 7 N dyz 68 0.834564 3 N s
Vector 186 Occ=0.000000D+00 E= 4.914218D+00
MO Center= 8.8D-01, -3.5D-01, 9.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.204685 1 C s 184 -3.114915 7 N s
24 2.365955 1 C dxx 27 2.181027 1 C dyy
181 1.901043 7 N px 185 1.870751 7 N px
10 -1.766789 1 C s 198 -1.577366 7 N dxx
43 1.526072 2 O s 7 1.461363 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950454D+00
MO Center= 2.7D-01, -1.7D-01, 1.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.052293 1 C s 184 -2.483103 7 N s
97 -2.410206 4 C s 155 1.772858 6 N s
93 1.452590 4 C s 66 -1.310099 3 N py
83 -1.231036 3 N dxy 95 -1.181723 4 C py
6 -0.999222 1 C s 196 0.903198 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.960133D+00
MO Center= 8.7D-01, -4.7D-01, 1.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.649313 1 C s 97 -1.578465 4 C s
155 1.357395 6 N s 184 -1.335531 7 N s
196 -1.222457 7 N dyz 194 1.148099 7 N dxz
200 -0.849446 7 N dxz 202 0.835669 7 N dyz
6 -0.701111 1 C s 93 0.667353 4 C s
Vector 189 Occ=0.000000D+00 E= 5.002403D+00
MO Center= 2.5D-01, 3.5D-01, 7.5D-04, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.456807 4 C s 184 1.262313 7 N s
167 1.237202 6 N dyz 155 -1.158042 6 N s
10 -1.103297 1 C s 80 -1.108492 3 N dyz
70 -1.033491 3 N py 173 -1.019303 6 N dyz
86 1.010954 3 N dyz 68 -0.960672 3 N s
Vector 190 Occ=0.000000D+00 E= 5.050420D+00
MO Center= -6.2D-01, -8.0D-02, 1.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.656027 7 N s 68 1.878001 3 N s
78 1.634803 3 N dxz 84 -1.519485 3 N dxz
69 1.455730 3 N px 10 -1.225410 1 C s
157 0.839727 6 N py 12 -0.828302 1 C py
27 -0.701339 1 C dyy 186 0.609475 7 N py
Vector 191 Occ=0.000000D+00 E= 5.074602D+00
MO Center= 6.7D-01, 5.8D-02, 7.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.201186 6 N dxz 171 -1.201824 6 N dxz
184 1.128234 7 N s 194 -1.101771 7 N dxz
200 1.073143 7 N dxz 97 -1.047726 4 C s
10 -0.842276 1 C s 26 0.794314 1 C dxz
80 0.720588 3 N dyz 68 0.693896 3 N s
Vector 192 Occ=0.000000D+00 E= 5.089023D+00
MO Center= 1.3D-01, 4.5D-01, 5.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.845624 3 N s 184 2.839325 7 N s
97 -2.400532 4 C s 157 2.136263 6 N py
188 -2.118906 7 N s 159 1.901517 6 N s
186 1.730442 7 N py 10 -1.592763 1 C s
126 1.559772 5 O s 155 -1.346849 6 N s
Vector 193 Occ=0.000000D+00 E= 5.111375D+00
MO Center= 1.4D-01, -4.9D-01, -1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.682435 3 N s 184 2.218159 7 N s
10 -2.135351 1 C s 155 1.897660 6 N s
188 1.713750 7 N s 185 -1.464052 7 N px
97 -1.430411 4 C s 159 -1.426725 6 N s
215 -1.231390 9 H s 25 -1.060573 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.129885D+00
MO Center= -2.7D-01, -4.9D-01, -2.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.320605 3 N s 69 1.619383 3 N px
184 -1.582764 7 N s 215 1.453360 9 H s
99 1.432435 4 C py 64 -1.264739 3 N s
82 -1.236614 3 N dxx 155 -1.126370 6 N s
6 -1.014190 1 C s 87 -0.886961 3 N dzz
Vector 195 Occ=0.000000D+00 E= 5.142190D+00
MO Center= 5.8D-01, -3.4D-02, 8.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.323834 6 N s 170 -2.040688 6 N dxy
157 1.600033 6 N py 156 -1.545569 6 N px
93 -1.484226 4 C s 126 1.431007 5 O s
14 -1.393594 1 C s 98 -1.369782 4 C px
101 1.276027 4 C s 186 1.232503 7 N py
Vector 196 Occ=0.000000D+00 E= 5.206767D+00
MO Center= -4.1D-01, 2.0D+00, -2.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.490104 5 O pz 121 -1.204393 5 O pz
129 -0.873805 5 O pz 10 0.634360 1 C s
133 0.503840 5 O pz 84 -0.478994 3 N dxz
171 0.479679 6 N dxz 104 -0.470024 4 C pz
78 0.423469 3 N dxz 165 -0.376917 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.236996D+00
MO Center= -1.2D-01, 1.4D-01, 1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.772328 7 N s 83 -2.689674 3 N dxy
99 -2.119307 4 C py 126 1.920487 5 O s
170 -1.854068 6 N dxy 77 1.553932 3 N dxy
12 -1.450921 1 C py 157 1.344505 6 N py
185 -1.273988 7 N px 43 -1.214877 2 O s
Vector 198 Occ=0.000000D+00 E= 5.275971D+00
MO Center= 5.3D-01, -1.2D-01, 1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.570263 6 N s 184 -4.995596 7 N s
159 -3.471397 6 N s 188 2.606059 7 N s
186 -2.534867 7 N py 12 2.151619 1 C py
39 1.688811 2 O s 199 1.543220 7 N dxy
68 1.517464 3 N s 190 1.478797 7 N py
Vector 199 Occ=0.000000D+00 E= 5.296276D+00
MO Center= -2.8D-02, -3.9D-01, 2.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.497470 7 N s 155 -3.845728 6 N s
185 -1.572108 7 N px 126 1.499736 5 O s
98 1.406129 4 C px 188 1.324790 7 N s
11 -1.315219 1 C px 97 1.302950 4 C s
68 1.181725 3 N s 156 1.158253 6 N px
Vector 200 Occ=0.000000D+00 E= 5.317257D+00
MO Center= 9.4D-01, 7.9D-02, 8.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.900687 4 C s 188 1.885277 7 N s
155 1.679603 6 N s 11 -1.627525 1 C px
99 1.578610 4 C py 97 1.556734 4 C s
14 -1.463481 1 C s 93 -1.365264 4 C s
159 -1.250341 6 N s 170 -1.251525 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.391019D+00
MO Center= -2.2D-01, 1.0D+00, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.436617 7 N s 10 2.244501 1 C s
159 1.902101 6 N s 14 1.713672 1 C s
11 1.462321 1 C px 70 -1.345721 3 N py
101 -1.334859 4 C s 98 -1.244629 4 C px
97 -1.177375 4 C s 184 -1.117953 7 N s
Vector 202 Occ=0.000000D+00 E= 5.595852D+00
MO Center= 9.1D-01, -4.4D-01, 1.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.225001 7 N s 155 -3.542207 6 N s
159 3.099352 6 N s 188 -2.858587 7 N s
25 2.198157 1 C dxy 101 -2.075931 4 C s
180 -2.005470 7 N s 97 -1.917034 4 C s
203 -1.563156 7 N dzz 14 1.545289 1 C s
Vector 203 Occ=0.000000D+00 E= 5.729812D+00
MO Center= 1.9D-01, 1.6D-01, 1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.698321 9 H s 72 2.478488 3 N s
112 -2.017293 4 C dxy 152 1.757822 6 N px
10 -1.705043 1 C s 184 1.627850 7 N s
159 -1.592236 6 N s 225 -1.555577 10 H s
69 1.505519 3 N px 65 1.423381 3 N px
Vector 204 Occ=0.000000D+00 E= 5.793839D+00
MO Center= -1.2D-01, -1.6D-02, 7.0D-05, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.017954 7 N s 159 -2.492658 6 N s
98 1.816276 4 C px 114 -1.767206 4 C dyy
97 1.670303 4 C s 126 1.620151 5 O s
170 1.555855 6 N dxy 225 -1.539284 10 H s
112 -1.497783 4 C dxy 156 1.485048 6 N px
Vector 205 Occ=0.000000D+00 E= 5.825809D+00
MO Center= 1.0D-01, -1.2D+00, 3.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.748864 7 N s 27 -1.291082 1 C dyy
12 -1.161165 1 C py 11 -1.147840 1 C px
205 -1.145096 8 H s 159 -1.111186 6 N s
153 1.087091 6 N py 25 -0.998961 1 C dxy
36 -0.995665 2 O px 182 0.963048 7 N py
Vector 206 Occ=0.000000D+00 E= 5.902514D+00
MO Center= -1.7D-01, -1.3D-01, -7.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.420184 6 N s 112 2.284069 4 C dxy
184 -2.108359 7 N s 11 1.555233 1 C px
7 1.492180 1 C px 25 1.409399 1 C dxy
27 -1.317181 1 C dyy 188 -1.315810 7 N s
82 1.262271 3 N dxx 114 -1.201185 4 C dyy
Vector 207 Occ=0.000000D+00 E= 5.984733D+00
MO Center= 2.7D-01, 3.8D-01, 2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.672772 3 N s 225 3.226350 10 H s
155 -2.823618 6 N s 215 -2.771946 9 H s
170 -2.384193 6 N dxy 82 1.712497 3 N dxx
159 1.577053 6 N s 156 -1.540235 6 N px
226 1.502605 10 H s 160 -1.457960 6 N px
Vector 208 Occ=0.000000D+00 E= 6.261829D+00
MO Center= -2.9D-01, -1.7D+00, -1.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.280566 3 N s 155 2.034815 6 N s
27 -1.856690 1 C dyy 37 1.530456 2 O py
8 1.519736 1 C py 25 -1.293330 1 C dxy
36 1.287941 2 O px 7 1.094133 1 C px
170 1.077770 6 N dxy 114 -0.987106 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.599919D+00
MO Center= -3.6D-01, 1.7D+00, -2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.335094 4 C dyy 95 2.827211 4 C py
124 2.354420 5 O py 112 -2.280456 4 C dxy
93 2.164331 4 C s 126 -1.714987 5 O s
143 -1.661575 5 O dyy 155 -1.529512 6 N s
128 1.464619 5 O py 159 1.275816 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843493D+00
MO Center= -4.9D-01, 2.3D+00, -3.2D-02, r^2= 4.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.871101 5 O dxz 142 -0.978878 5 O dxz
138 0.588383 5 O dyz 113 0.501608 4 C dxz
144 -0.307935 5 O dyz 86 0.227143 3 N dyz
171 0.170031 6 N dxz 173 -0.168008 6 N dyz
158 -0.148428 6 N pz 115 0.142943 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.904569D+00
MO Center= -4.8D-01, 1.7D+00, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.193885 4 C dyy 112 1.172182 4 C dxy
126 1.000485 5 O s 139 -0.855224 5 O dzz
134 0.837712 5 O dxx 95 -0.815859 4 C py
159 -0.795311 6 N s 188 0.797706 7 N s
99 -0.778539 4 C py 93 -0.650337 4 C s
Vector 212 Occ=0.000000D+00 E= 6.924499D+00
MO Center= -4.7D-01, -1.7D+00, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.025906 1 C dxy 47 -0.837312 2 O dxx
52 0.837969 2 O dzz 24 -0.737072 1 C dxx
49 -0.626030 2 O dxz 27 0.605867 1 C dyy
58 -0.605658 2 O dzz 85 0.580895 3 N dyy
70 -0.565694 3 N py 184 -0.566271 7 N s
Vector 213 Occ=0.000000D+00 E= 6.971583D+00
MO Center= -4.7D-01, -2.2D+00, -6.1D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.935050 2 O dyz 184 -1.560118 7 N s
57 -1.344474 2 O dyz 68 0.847750 3 N s
11 0.753677 1 C px 28 -0.652979 1 C dyz
97 -0.520970 4 C s 42 -0.506875 2 O pz
39 -0.461920 2 O s 27 0.441329 1 C dyy
Vector 214 Occ=0.000000D+00 E= 7.086461D+00
MO Center= -4.9D-01, 2.2D+00, -3.3D-02, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.911860 5 O dyz 144 -1.423629 5 O dyz
115 -0.998312 4 C dyz 136 -0.589318 5 O dxz
129 0.539395 5 O pz 142 0.440476 5 O dxz
113 0.353912 4 C dxz 84 -0.293593 3 N dxz
171 0.257988 6 N dxz 215 0.239776 9 H s
Vector 215 Occ=0.000000D+00 E= 7.131121D+00
MO Center= -4.7D-01, -2.2D+00, -5.7D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.164534 2 O s 25 -1.705532 1 C dxy
49 1.402894 2 O dxz 205 -1.387947 8 H s
24 -1.209588 1 C dxx 40 -1.186298 2 O px
48 1.104524 2 O dxy 55 -1.033089 2 O dxz
41 0.977677 2 O py 54 -0.949336 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.276589D+00
MO Center= -4.8D-01, -4.0D-01, -4.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.478297 2 O s 126 3.400854 5 O s
114 -1.631237 4 C dyy 128 -1.597381 5 O py
27 -1.505632 1 C dyy 159 -1.376411 6 N s
48 -1.242276 2 O dxy 54 1.245118 2 O dxy
41 1.230090 2 O py 6 -1.213561 1 C s
Vector 217 Occ=0.000000D+00 E= 7.306944D+00
MO Center= -4.8D-01, 2.2D+00, -3.2D-02, r^2= 9.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.370556 4 C dxy 135 -1.705454 5 O dxy
141 1.635491 5 O dxy 184 -1.103196 7 N s
127 -1.060498 5 O px 159 0.969274 6 N s
114 0.890391 4 C dyy 111 -0.684484 4 C dxx
64 -0.668184 3 N s 151 0.622225 6 N s
Vector 218 Occ=0.000000D+00 E= 7.368769D+00
MO Center= -4.9D-01, 3.9D-02, -3.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.600854 5 O s 39 -4.631383 2 O s
99 -2.766351 4 C py 128 -2.324883 5 O py
184 2.234550 7 N s 114 -2.171020 4 C dyy
12 -1.882802 1 C py 159 -1.805062 6 N s
111 -1.653117 4 C dxx 27 1.598757 1 C dyy
Vector 219 Occ=0.000000D+00 E= 7.421259D+00
MO Center= -4.8D-01, -1.9D+00, -6.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.182519 5 O s 39 -2.946451 2 O s
12 -2.706453 1 C py 41 -2.270589 2 O py
27 1.527774 1 C dyy 99 -1.476383 4 C py
114 -1.457634 4 C dyy 40 -1.363225 2 O px
128 -1.328133 5 O py 6 1.309033 1 C s
Vector 220 Occ=0.000000D+00 E= 8.782529D+00
MO Center= -5.7D-02, -8.4D-01, -5.9D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.020231 1 C s 6 5.507361 1 C s
97 3.471481 4 C s 18 -3.077314 1 C dxx
23 -3.080375 1 C dzz 21 -3.047549 1 C dyy
27 -3.011807 1 C dyy 24 -2.959628 1 C dxx
29 -2.897645 1 C dzz 72 -2.105916 3 N s
Vector 221 Occ=0.000000D+00 E= 8.871449D+00
MO Center= -1.3D-01, 1.0D+00, -6.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.025128 4 C s 93 5.438279 4 C s
159 -3.805055 6 N s 114 -3.195344 4 C dyy
188 3.195515 7 N s 108 -3.050602 4 C dyy
110 -3.014840 4 C dzz 105 -2.988322 4 C dxx
116 -2.839930 4 C dzz 111 -2.813192 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273197D+01
MO Center= 1.1D+00, -1.1D-01, 1.5D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.012033 7 N s 155 -6.037515 6 N s
188 -5.018722 7 N s 180 4.760285 7 N s
159 4.407973 6 N s 151 -3.935972 6 N s
14 2.766285 1 C s 101 -2.484231 4 C s
192 -2.432719 7 N dxx 197 -2.441758 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.280129D+01
MO Center= -8.7D-01, 2.6D-02, 2.0D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.736417 3 N s 64 6.447467 3 N s
81 -3.267566 3 N dzz 79 -3.226631 3 N dyy
76 -3.201654 3 N dxx 82 -2.988986 3 N dxx
85 -2.920592 3 N dyy 87 -2.808012 3 N dzz
72 -1.945290 3 N s 60 -1.881932 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287327D+01
MO Center= 1.2D+00, 7.5D-02, 1.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.197585 6 N s 155 4.983572 6 N s
180 4.746362 7 N s 184 4.081929 7 N s
166 -2.512695 6 N dyy 168 -2.469757 6 N dzz
163 -2.430643 6 N dxx 195 -2.200376 7 N dyy
172 -2.141712 6 N dyy 197 -2.125698 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.766766D+01
MO Center= -4.7D-01, -1.8D+00, -6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.298416 2 O s 39 6.142299 2 O s
50 -3.165782 2 O dyy 47 -3.147464 2 O dxx
52 -3.159164 2 O dzz 53 -2.648137 2 O dxx
56 -2.645506 2 O dyy 58 -2.638918 2 O dzz
122 2.509146 5 O s 43 -2.345824 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777814D+01
MO Center= -4.9D-01, 1.9D+00, -3.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.949047 5 O s 122 7.062236 5 O s
137 -3.170233 5 O dyy 134 -3.151908 5 O dxx
139 -3.157519 5 O dzz 39 -2.829047 2 O s
99 -2.796109 4 C py 140 -2.791810 5 O dxx
145 -2.788806 5 O dzz 143 -2.654902 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.577024D+01
MO Center= -1.0D-01, 8.7D-01, -3.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.644333 4 C s 93 4.805544 4 C s
159 -4.501307 6 N s 89 -4.265765 4 C s
188 3.869283 7 N s 10 -3.442966 1 C s
111 -3.182920 4 C dxx 114 -3.166320 4 C dyy
116 -3.157608 4 C dzz 110 -2.691657 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.582422D+01
MO Center= -6.1D-02, -7.2D-01, -9.0D-05, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.042554 1 C s 97 5.396164 4 C s
6 4.924930 1 C s 2 -4.274475 1 C s
29 -3.170891 1 C dzz 27 -3.024638 1 C dyy
24 -2.978368 1 C dxx 23 -2.696762 1 C dzz
18 -2.592876 1 C dxx 21 -2.570785 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.022590D+01
MO Center= 8.1D-01, -2.7D-01, 1.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.623834 7 N s 180 4.136768 7 N s
188 -3.612342 7 N s 176 -3.421940 7 N s
68 3.220862 3 N s 155 3.068553 6 N s
151 2.679569 6 N s 147 -2.136367 6 N s
201 -2.108978 7 N dyy 203 -2.052323 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.120565D+01
MO Center= 8.9D-01, 4.2D-02, 1.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.151992 7 N s 155 7.055934 6 N s
188 5.662813 7 N s 159 -4.880248 6 N s
68 3.987077 3 N s 147 -3.115731 6 N s
101 3.054794 4 C s 151 2.997596 6 N s
180 -2.909436 7 N s 14 -2.835297 1 C s
Vector 231 Occ=0.000000D+00 E= 5.128516D+01
MO Center= -2.8D-01, 2.1D-01, 2.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.023644 3 N s 155 -4.490903 6 N s
64 4.075813 3 N s 60 -3.773280 3 N s
159 3.216043 6 N s 82 -2.803708 3 N dxx
72 -2.749341 3 N s 151 -2.687510 6 N s
85 -2.638119 3 N dyy 87 -2.489728 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.703665D+01
MO Center= -4.9D-01, 1.7D-01, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.372962 5 O s 39 3.995650 2 O s
122 3.730673 5 O s 35 3.639867 2 O s
118 -3.166646 5 O s 31 -2.968955 2 O s
117 1.982392 5 O s 30 1.856837 2 O s
140 -1.858176 5 O dxx 145 -1.862842 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.736804D+01
MO Center= -4.8D-01, -1.4D-01, -5.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.100328 5 O s 39 -5.378806 2 O s
35 -3.745429 2 O s 122 3.362218 5 O s
31 3.191441 2 O s 118 -2.982788 5 O s
184 2.651221 7 N s 99 -2.443869 4 C py
155 -2.272391 6 N s 30 -1.987965 2 O s
center of mass
--------------
x = 0.01935649 y = 0.02171477 z = -0.01123063
moments of inertia (a.u.)
------------------
803.619415752379 -8.090446676241 -2.546592529384
-8.090446676241 237.250731638523 1.079491213388
-2.546592529384 1.079491213388 1038.478246860473
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.800427 -0.335236 -0.335236 -0.129955
1 0 1 0 -0.927339 -0.456718 -0.456718 -0.013903
1 0 0 1 0.259147 0.262840 0.262840 -0.266532
2 2 0 0 -23.634791 -78.936977 -78.936977 134.239163
2 1 1 0 8.103195 -2.771642 -2.771642 13.646480
2 1 0 1 -0.670571 -0.717931 -0.717931 0.765292
2 0 2 0 -36.507386 -225.451508 -225.451508 414.395631
2 0 1 1 -1.706955 0.442542 0.442542 -2.592038
2 0 0 2 -29.625965 -15.337916 -15.337916 1.049866
Line search:
step= 1.00 grad=-2.0D-05 hess= 1.7D-06 energy= -392.700768 mode=restrict
new step= 4.00 predicted energy= -392.700803
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 C 6.0000 -0.05816562 -1.04676357 -0.00883104
2 O 8.0000 -0.48773321 -2.31240599 -0.07259661
3 N 7.0000 -0.90690858 0.03789018 0.01136729
4 C 6.0000 -0.12142382 1.19828474 -0.00474800
5 O 8.0000 -0.48662405 2.34667640 -0.03098619
6 N 7.0000 1.14009290 0.67228831 0.01455216
7 N 7.0000 1.17572680 -0.70838820 0.01503198
8 H 1.0000 -1.24917770 -2.44006920 0.49935568
9 H 1.0000 -1.89489251 0.04486521 -0.17000311
10 H 1.0000 1.98811171 1.20787024 0.01450664
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.3643753925
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.3136478640 0.0160409883 -0.5284002327
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 373.8
Time prior to 1st pass: 373.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7003857768 -6.95D+02 2.17D-04 2.78D-03 381.0
d= 0,ls=0.0,diis 2 -392.7007802201 -3.94D-04 5.03D-05 8.36D-05 388.1
d= 0,ls=0.0,diis 3 -392.7007954249 -1.52D-05 1.51D-05 3.46D-05 395.1
d= 0,ls=0.0,diis 4 -392.7007984016 -2.98D-06 7.90D-06 5.40D-06 402.2
d= 0,ls=0.0,diis 5 -392.7007989990 -5.97D-07 2.32D-06 5.95D-07 409.2
Total DFT energy = -392.700798999003
One electron energy = -1133.795346210151
Coulomb energy = 488.549610774119
Exchange-Corr. energy = -49.819438955479
Nuclear repulsion energy = 302.364375392509
Numeric. integr. density = 51.999999757026
Total iterative time = 35.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970197D+01
MO Center= -4.9D-01, -2.3D+00, -7.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553966 2 O s 31 0.464506 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960442D+01
MO Center= -4.9D-01, 2.3D+00, -3.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553953 5 O s 118 0.464625 5 O s
126 0.029094 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482519D+01
MO Center= 1.1D+00, 6.7D-01, 1.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560352 6 N s 147 0.458804 6 N s
155 0.039188 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482219D+01
MO Center= -9.1D-01, 3.8D-02, 1.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560343 3 N s 60 0.458806 3 N s
68 0.038253 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479419D+01
MO Center= 1.2D+00, -7.1D-01, 1.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560363 7 N s 176 0.458779 7 N s
184 0.041378 7 N s 188 -0.030811 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069422D+01
MO Center= -5.8D-02, -1.0D+00, -8.8D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566488 1 C s 2 0.453243 1 C s
10 0.067713 1 C s 6 0.028029 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069218D+01
MO Center= -1.2D-01, 1.2D+00, -4.7D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566492 4 C s 89 0.453291 4 C s
97 0.068839 4 C s 93 0.026679 4 C s
Vector 8 Occ=2.000000D+00 E=-1.257020D+00
MO Center= -2.5D-01, -1.3D+00, 8.1D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.390872 2 O s 39 0.241849 2 O s
6 0.208889 1 C s 64 0.161730 3 N s
180 0.148356 7 N s 151 0.140378 6 N s
31 -0.133670 2 O s 93 0.103879 4 C s
10 0.094952 1 C s 2 -0.087317 1 C s
Vector 9 Occ=2.000000D+00 E=-1.210724D+00
MO Center= -8.4D-02, 2.0D-02, 3.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.291700 2 O s 122 -0.224920 5 O s
151 -0.224811 6 N s 39 0.212929 2 O s
93 -0.204388 4 C s 126 -0.173448 5 O s
64 -0.150582 3 N s 180 -0.125271 7 N s
31 -0.099860 2 O s 97 -0.096624 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150449D+00
MO Center= -3.5D-02, 1.1D+00, -1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.394119 5 O s 126 0.262494 5 O s
180 -0.203059 7 N s 151 -0.168423 6 N s
118 -0.135695 5 O s 35 0.124227 2 O s
93 0.114969 4 C s 95 0.109407 4 C py
91 0.093111 4 C py 6 -0.087796 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047240D+00
MO Center= -2.6D-01, 8.3D-02, -1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425524 3 N s 151 -0.228605 6 N s
68 0.177565 3 N s 180 -0.170705 7 N s
60 -0.145920 3 N s 155 -0.125395 6 N s
59 -0.094011 3 N s 184 -0.084879 7 N s
147 0.080877 6 N s 122 -0.079300 5 O s
Vector 12 Occ=2.000000D+00 E=-9.443243D-01
MO Center= 6.2D-01, -1.6D-02, 9.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.300620 6 N s 180 -0.290681 7 N s
6 -0.221873 1 C s 155 0.147419 6 N s
122 -0.137154 5 O s 93 0.134077 4 C s
184 -0.126911 7 N s 147 -0.101549 6 N s
176 0.097743 7 N s 7 -0.096622 1 C px
Vector 13 Occ=2.000000D+00 E=-7.668310D-01
MO Center= 1.3D-01, 3.5D-01, -1.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.270246 4 C s 152 -0.199765 6 N px
65 0.167829 3 N px 215 -0.148047 9 H s
148 -0.136886 6 N px 225 -0.132657 10 H s
61 0.117058 3 N px 64 -0.113162 3 N s
214 -0.106768 9 H s 68 -0.105363 3 N s
Vector 14 Occ=2.000000D+00 E=-7.511320D-01
MO Center= -1.9D-01, -9.5D-01, 2.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268217 1 C s 37 0.178378 2 O py
180 -0.168758 7 N s 66 -0.138934 3 N py
153 0.136075 6 N py 36 0.132943 2 O px
205 -0.121885 8 H s 33 0.120499 2 O py
41 0.117938 2 O py 94 0.103693 4 C px
Vector 15 Occ=2.000000D+00 E=-6.982630D-01
MO Center= -5.4D-01, -6.4D-01, -2.3D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.204396 3 N py 8 -0.180864 1 C py
36 0.171210 2 O px 62 0.134557 3 N py
93 0.134418 4 C s 65 -0.128116 3 N px
4 -0.120144 1 C py 70 0.118124 3 N py
7 0.117427 1 C px 32 0.115728 2 O px
Vector 16 Occ=2.000000D+00 E=-6.178960D-01
MO Center= 5.4D-02, -3.5D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.179155 6 N py 182 -0.158922 7 N py
65 -0.149919 3 N px 7 0.139110 1 C px
94 0.125817 4 C px 38 0.124746 2 O pz
215 0.122730 9 H s 149 0.117248 6 N py
181 -0.113607 7 N px 178 -0.106004 7 N py
Vector 17 Occ=2.000000D+00 E=-6.022043D-01
MO Center= 8.2D-02, 1.6D-01, 7.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.168050 6 N px 94 -0.140262 4 C px
67 0.133144 3 N pz 9 0.130210 1 C pz
215 -0.127634 9 H s 65 0.126848 3 N px
225 0.127313 10 H s 148 0.113308 6 N px
38 0.107912 2 O pz 96 0.103162 4 C pz
Vector 18 Occ=2.000000D+00 E=-5.837588D-01
MO Center= 4.0D-01, -1.8D-02, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.163910 6 N px 225 0.163579 10 H s
153 0.134892 6 N py 37 -0.133300 2 O py
65 0.122583 3 N px 8 0.115924 1 C py
148 0.110733 6 N px 224 0.109467 10 H s
182 -0.106870 7 N py 154 -0.102893 6 N pz
Vector 19 Occ=2.000000D+00 E=-5.439837D-01
MO Center= -3.4D-01, 1.3D-01, -5.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.227576 5 O s 124 0.210122 5 O py
39 0.189617 2 O s 93 -0.178026 4 C s
122 0.176870 5 O s 37 -0.174045 2 O py
120 0.148018 5 O py 41 -0.139533 2 O py
35 0.135829 2 O s 38 -0.134488 2 O pz
Vector 20 Occ=2.000000D+00 E=-5.244037D-01
MO Center= -3.9D-01, 5.8D-01, -9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.211973 5 O py 126 0.211111 5 O s
38 0.202909 2 O pz 122 0.168899 5 O s
95 -0.166261 4 C py 42 0.161900 2 O pz
120 0.150539 5 O py 34 0.136860 2 O pz
128 0.136825 5 O py 39 -0.124347 2 O s
Vector 21 Occ=2.000000D+00 E=-4.828975D-01
MO Center= -3.0D-01, -1.0D+00, 5.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.263957 2 O px 40 0.221156 2 O px
32 0.178267 2 O px 37 -0.165522 2 O py
41 -0.156973 2 O py 38 0.122334 2 O pz
42 0.119934 2 O pz 125 -0.113789 5 O pz
33 -0.112549 2 O py 96 -0.110726 4 C pz
Vector 22 Occ=2.000000D+00 E=-4.329280D-01
MO Center= 2.3D-01, 3.1D-01, -1.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.227168 5 O pz 183 -0.215332 7 N pz
129 0.192804 5 O pz 154 -0.174657 6 N pz
187 -0.174750 7 N pz 121 0.152071 5 O pz
38 0.150766 2 O pz 158 -0.146701 6 N pz
179 -0.139101 7 N pz 42 0.133230 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.233506D-01
MO Center= 8.7D-01, -1.4D-01, 2.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.269096 7 N px 180 0.252803 7 N s
185 0.229677 7 N px 184 0.213704 7 N s
177 0.188474 7 N px 123 0.145227 5 O px
182 -0.140729 7 N py 6 -0.136801 1 C s
151 -0.126841 6 N s 127 0.123852 5 O px
Vector 24 Occ=2.000000D+00 E=-3.990943D-01
MO Center= -3.5D-01, 1.7D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.318667 3 N pz 71 0.291391 3 N pz
63 0.205805 3 N pz 154 -0.189206 6 N pz
158 -0.171882 6 N pz 38 -0.145879 2 O pz
42 -0.127661 2 O pz 125 -0.121023 5 O pz
150 -0.121367 6 N pz 129 -0.104468 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.566548D-01
MO Center= -1.3D-01, 1.4D+00, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.348951 5 O px 127 0.317473 5 O px
119 0.236504 5 O px 184 -0.177744 7 N s
66 0.137733 3 N py 159 -0.133486 6 N s
112 0.131726 4 C dxy 181 -0.115672 7 N px
182 0.102840 7 N py 124 0.100383 5 O py
Vector 26 Occ=2.000000D+00 E=-2.942019D-01
MO Center= 3.6D-01, 3.1D-01, 1.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.244426 6 N pz 154 0.237174 6 N pz
125 -0.221236 5 O pz 183 -0.221815 7 N pz
187 -0.215740 7 N pz 129 -0.205522 5 O pz
9 -0.181458 1 C pz 13 -0.164736 1 C pz
150 0.154583 6 N pz 121 -0.148576 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.461731D-02
MO Center= -2.2D+00, -1.9D+00, 5.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.417920 8 H s 188 -1.236741 7 N s
217 1.102294 9 H s 101 -0.733545 4 C s
16 0.718175 1 C py 15 0.517680 1 C px
206 0.350624 8 H s 72 -0.302111 3 N s
73 0.286687 3 N px 103 0.281062 4 C py
Vector 28 Occ=0.000000D+00 E= 6.522645D-03
MO Center= 1.1D+00, 7.5D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.962623 10 H s 188 -1.443186 7 N s
207 -1.199269 8 H s 14 1.045390 1 C s
160 -1.003991 6 N px 217 0.999540 9 H s
72 -0.990668 3 N s 161 -0.828730 6 N py
226 0.703820 10 H s 101 -0.562633 4 C s
Vector 29 Occ=0.000000D+00 E= 1.376317D-02
MO Center= -7.8D-01, -1.3D-01, 7.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.675490 9 H s 227 -1.647190 10 H s
14 -1.564051 1 C s 73 1.550994 3 N px
188 1.343995 7 N s 160 1.191208 6 N px
207 -1.196452 8 H s 216 0.816445 9 H s
10 -0.758607 1 C s 102 0.706941 4 C px
Vector 30 Occ=0.000000D+00 E= 3.942719D-02
MO Center= -4.0D-01, -5.0D-01, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.287053 1 C s 16 2.119440 1 C py
17 1.440228 1 C pz 72 -1.281067 3 N s
101 -0.986734 4 C s 73 -0.977218 3 N px
103 0.958776 4 C py 104 0.919438 4 C pz
97 0.913081 4 C s 159 0.907590 6 N s
Vector 31 Occ=0.000000D+00 E= 4.496031D-02
MO Center= 2.2D-01, -4.9D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.386445 1 C s 101 4.863909 4 C s
72 -2.957784 3 N s 159 -2.088030 6 N s
188 -2.070726 7 N s 10 1.857505 1 C s
227 -1.473393 10 H s 97 1.278770 4 C s
130 -1.190575 5 O s 207 -1.179358 8 H s
Vector 32 Occ=0.000000D+00 E= 5.944811D-02
MO Center= 5.9D-01, 3.5D-01, -3.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.265807 1 C px 16 -2.214903 1 C py
103 -2.002163 4 C py 130 2.006731 5 O s
14 -1.784285 1 C s 72 1.656832 3 N s
217 1.547318 9 H s 101 -1.475039 4 C s
188 -1.433200 7 N s 97 -1.247930 4 C s
Vector 33 Occ=0.000000D+00 E= 6.463987D-02
MO Center= 3.2D-01, -6.4D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.190974 1 C px 72 1.390883 3 N s
188 -1.315790 7 N s 101 -1.243608 4 C s
14 -1.087030 1 C s 102 -1.033126 4 C px
217 0.858712 9 H s 190 0.692588 7 N py
74 -0.641202 3 N py 13 -0.628629 1 C pz
Vector 34 Occ=0.000000D+00 E= 6.597558D-02
MO Center= -1.1D+00, -2.8D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.078904 3 N s 14 -3.955623 1 C s
15 3.898271 1 C px 130 -2.418749 5 O s
103 2.134734 4 C py 207 2.043583 8 H s
102 -1.680593 4 C px 73 1.318160 3 N px
10 -1.280213 1 C s 43 1.245241 2 O s
Vector 35 Occ=0.000000D+00 E= 7.999541D-02
MO Center= -2.5D-01, 2.8D-01, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.522366 1 C py 104 -1.817114 4 C pz
14 1.686063 1 C s 17 1.653422 1 C pz
72 -1.591066 3 N s 101 -1.597002 4 C s
43 1.472312 2 O s 188 -1.246134 7 N s
207 0.916861 8 H s 102 -0.646397 4 C px
Vector 36 Occ=0.000000D+00 E= 8.361879D-02
MO Center= -2.0D-01, 8.4D-01, 1.8D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.329991 4 C s 159 -2.830860 6 N s
188 2.245839 7 N s 16 -1.974663 1 C py
102 1.871341 4 C px 14 -1.812130 1 C s
104 1.486941 4 C pz 15 -1.310508 1 C px
206 -0.748179 8 H s 103 -0.725681 4 C py
Vector 37 Occ=0.000000D+00 E= 9.300090D-02
MO Center= -5.4D-01, -6.4D-01, 4.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.044206 1 C s 101 -5.268520 4 C s
159 4.730744 6 N s 103 3.559820 4 C py
207 -3.533247 8 H s 43 -3.201381 2 O s
16 -3.072249 1 C py 72 2.564378 3 N s
160 -2.538434 6 N px 188 -2.199167 7 N s
Vector 38 Occ=0.000000D+00 E= 1.041901D-01
MO Center= -4.7D-01, 9.0D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.214131 4 C px 159 -7.008690 6 N s
72 5.485281 3 N s 217 3.948978 9 H s
14 -3.113392 1 C s 15 3.045056 1 C px
227 -2.761015 10 H s 101 2.238448 4 C s
43 1.618706 2 O s 188 -1.261866 7 N s
Vector 39 Occ=0.000000D+00 E= 1.145947D-01
MO Center= 3.9D-01, -7.5D-02, -3.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.435934 4 C s 14 -18.356546 1 C s
188 18.149130 7 N s 159 -14.833766 6 N s
16 -10.405111 1 C py 103 -8.625928 4 C py
161 4.467649 6 N py 190 4.028284 7 N py
189 -2.321920 7 N px 160 2.176817 6 N px
Vector 40 Occ=0.000000D+00 E= 1.278445D-01
MO Center= -6.6D-01, -3.4D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.376039 4 C s 14 -6.447848 1 C s
73 -4.358489 3 N px 97 2.463554 4 C s
15 2.316597 1 C px 74 -2.298503 3 N py
103 -2.051249 4 C py 10 1.926642 1 C s
217 -1.780139 9 H s 216 -1.483388 9 H s
Vector 41 Occ=0.000000D+00 E= 1.402147D-01
MO Center= -1.2D-03, -6.8D-03, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.959624 7 N s 159 6.542174 6 N s
101 4.380584 4 C s 161 -3.950162 6 N py
14 -3.513899 1 C s 190 -2.645055 7 N py
73 -2.546985 3 N px 74 -2.011775 3 N py
217 -2.011838 9 H s 10 1.812186 1 C s
Vector 42 Occ=0.000000D+00 E= 1.435803D-01
MO Center= -6.2D-01, 2.7D-01, -5.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.832255 1 C s 101 -10.576821 4 C s
16 5.132569 1 C py 103 4.034597 4 C py
217 -3.094015 9 H s 73 -2.488203 3 N px
74 2.489948 3 N py 161 2.010237 6 N py
159 1.986489 6 N s 10 1.792263 1 C s
Vector 43 Occ=0.000000D+00 E= 1.511747D-01
MO Center= 1.6D+00, 9.7D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.399314 6 N px 73 4.420579 3 N px
227 -4.207999 10 H s 72 4.088271 3 N s
226 -2.616820 10 H s 97 2.303418 4 C s
217 2.276092 9 H s 188 -1.827941 7 N s
161 1.690010 6 N py 216 1.659072 9 H s
Vector 44 Occ=0.000000D+00 E= 1.752175D-01
MO Center= -2.2D-01, -6.7D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.829455 4 C s 188 -6.772617 7 N s
159 4.703610 6 N s 161 -3.579445 6 N py
15 -3.452491 1 C px 190 -2.814308 7 N py
16 -2.692923 1 C py 72 -2.695348 3 N s
206 -2.238063 8 H s 189 1.915370 7 N px
Vector 45 Occ=0.000000D+00 E= 1.887534D-01
MO Center= 5.0D-01, -4.0D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.828720 4 C s 159 -2.649577 6 N s
189 2.289224 7 N px 160 -2.158152 6 N px
206 2.138136 8 H s 103 -2.111276 4 C py
43 -2.019543 2 O s 72 -1.742337 3 N s
161 1.536687 6 N py 97 -1.432503 4 C s
Vector 46 Occ=0.000000D+00 E= 1.946031D-01
MO Center= 8.0D-02, -6.9D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.744077 1 C s 101 -4.634644 4 C s
14 3.856332 1 C s 74 3.130748 3 N py
97 -2.914797 4 C s 15 -2.581397 1 C px
159 2.336948 6 N s 102 2.181865 4 C px
189 1.835300 7 N px 207 -1.798365 8 H s
Vector 47 Occ=0.000000D+00 E= 1.996757D-01
MO Center= 4.6D-01, 6.7D-02, -4.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.382964 3 N s 97 -5.322868 4 C s
101 -3.990616 4 C s 159 3.208420 6 N s
73 2.291817 3 N px 189 2.133997 7 N px
188 -1.795991 7 N s 14 -1.552463 1 C s
75 -1.557573 3 N pz 160 -1.549943 6 N px
Vector 48 Occ=0.000000D+00 E= 2.086732D-01
MO Center= -4.4D-01, -5.3D-01, 6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.367295 3 N s 101 -8.292091 4 C s
159 6.799725 6 N s 14 -5.014352 1 C s
10 -4.085944 1 C s 97 -2.790918 4 C s
216 -2.379253 9 H s 207 2.348485 8 H s
15 2.284808 1 C px 16 1.971751 1 C py
Vector 49 Occ=0.000000D+00 E= 2.222739D-01
MO Center= 5.2D-01, -2.2D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.636973 1 C px 102 -3.603554 4 C px
72 -3.340384 3 N s 161 3.261176 6 N py
159 3.233221 6 N s 74 -3.015710 3 N py
191 2.211841 7 N pz 73 -2.138385 3 N px
16 1.759501 1 C py 188 1.700050 7 N s
Vector 50 Occ=0.000000D+00 E= 2.295571D-01
MO Center= 3.5D-01, -6.4D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.528050 1 C s 16 5.000119 1 C py
190 -4.343378 7 N py 74 3.930552 3 N py
101 -3.713215 4 C s 72 -3.152635 3 N s
160 2.505430 6 N px 10 2.385988 1 C s
15 -2.274346 1 C px 159 2.133757 6 N s
Vector 51 Occ=0.000000D+00 E= 2.474979D-01
MO Center= 4.7D-02, -6.4D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.078793 6 N s 190 -3.407268 7 N py
15 -3.370013 1 C px 97 -3.093139 4 C s
73 2.960621 3 N px 188 -2.839731 7 N s
216 2.685746 9 H s 72 -2.462054 3 N s
16 -2.316130 1 C py 17 2.144139 1 C pz
Vector 52 Occ=0.000000D+00 E= 2.495329D-01
MO Center= -1.5D-01, -1.3D+00, 3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.864195 1 C s 16 4.804167 1 C py
10 4.309132 1 C s 159 -4.079281 6 N s
161 3.308774 6 N py 101 -3.214669 4 C s
97 2.975941 4 C s 15 2.643570 1 C px
73 -2.634354 3 N px 45 -2.520336 2 O py
Vector 53 Occ=0.000000D+00 E= 2.647306D-01
MO Center= -1.7D-01, 4.4D-01, 4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.445701 6 N s 73 -6.760211 3 N px
188 -5.593217 7 N s 14 5.421195 1 C s
216 -5.383331 9 H s 226 -4.942820 10 H s
10 4.008610 1 C s 97 3.895101 4 C s
160 2.761915 6 N px 217 -2.530517 9 H s
Vector 54 Occ=0.000000D+00 E= 2.668802D-01
MO Center= 3.1D-01, -1.3D+00, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.157906 6 N s 72 -6.712975 3 N s
206 -5.718949 8 H s 43 5.143633 2 O s
190 -4.263158 7 N py 44 -3.052932 2 O px
46 2.816229 2 O pz 188 -2.703300 7 N s
216 2.476825 9 H s 15 -2.184952 1 C px
Vector 55 Occ=0.000000D+00 E= 2.736023D-01
MO Center= 3.5D-02, -5.3D-01, -9.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.722337 6 N s 188 -5.779679 7 N s
190 -5.541061 7 N py 43 -4.393688 2 O s
161 -4.033709 6 N py 72 3.212384 3 N s
45 -2.567648 2 O py 14 -2.517452 1 C s
97 2.399829 4 C s 216 -2.364729 9 H s
Vector 56 Occ=0.000000D+00 E= 2.849159D-01
MO Center= -2.4D-01, -3.5D-01, -5.9D-03, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.249668 4 C s 159 -10.222710 6 N s
188 8.738399 7 N s 14 -8.010891 1 C s
72 -6.587128 3 N s 74 -3.188824 3 N py
97 3.039843 4 C s 160 3.021996 6 N px
43 2.759220 2 O s 103 -2.467891 4 C py
Vector 57 Occ=0.000000D+00 E= 2.905018D-01
MO Center= -1.9D-01, 2.4D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.163514 7 N s 159 18.392847 6 N s
14 10.125807 1 C s 72 -9.809272 3 N s
190 -7.315080 7 N py 101 -7.239925 4 C s
161 -4.790901 6 N py 16 4.694087 1 C py
10 4.240030 1 C s 216 4.189039 9 H s
Vector 58 Occ=0.000000D+00 E= 2.962541D-01
MO Center= 5.6D-01, 1.4D-01, -5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.499340 7 N s 161 11.276032 6 N py
159 -10.179661 6 N s 190 7.405573 7 N py
102 -5.376367 4 C px 73 3.786270 3 N px
226 -3.786563 10 H s 72 -3.669206 3 N s
216 3.335881 9 H s 43 -2.685911 2 O s
Vector 59 Occ=0.000000D+00 E= 3.194455D-01
MO Center= -4.1D-01, 1.5D+00, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.568961 1 C s 159 4.048719 6 N s
101 -3.872583 4 C s 43 -2.894983 2 O s
104 -2.898701 4 C pz 188 -2.635219 7 N s
133 2.457061 5 O pz 17 2.406690 1 C pz
103 2.189130 4 C py 46 -1.739374 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.257421D-01
MO Center= 2.9D-01, 5.2D-01, -4.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.388653 3 N s 14 -8.034098 1 C s
101 7.718775 4 C s 160 6.568782 6 N px
73 6.534396 3 N px 159 -6.333285 6 N s
161 4.503209 6 N py 226 -4.352242 10 H s
155 3.640724 6 N s 103 -3.433969 4 C py
Vector 61 Occ=0.000000D+00 E= 3.392203D-01
MO Center= -5.9D-02, 1.6D+00, 5.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.642447 6 N s 188 -10.097186 7 N s
190 -5.020735 7 N py 160 4.491775 6 N px
14 -4.294203 1 C s 161 -4.291270 6 N py
102 -3.184392 4 C px 131 2.995247 5 O px
10 -2.491681 1 C s 101 2.493490 4 C s
Vector 62 Occ=0.000000D+00 E= 3.420361D-01
MO Center= 5.1D-02, 9.3D-01, -3.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.965128 6 N s 188 -28.362608 7 N s
14 17.202079 1 C s 101 -15.924145 4 C s
103 8.648027 4 C py 190 -7.715830 7 N py
161 -6.917968 6 N py 97 -5.622709 4 C s
10 5.425422 1 C s 43 -4.850948 2 O s
Vector 63 Occ=0.000000D+00 E= 3.527075D-01
MO Center= 2.6D-01, 5.5D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.695336 7 N s 159 -21.976400 6 N s
101 21.570548 4 C s 14 -18.552286 1 C s
16 -12.867561 1 C py 103 -9.376672 4 C py
190 8.761858 7 N py 160 -6.556177 6 N px
130 -5.659721 5 O s 226 4.799609 10 H s
Vector 64 Occ=0.000000D+00 E= 3.740702D-01
MO Center= -4.1D-02, -6.2D-01, -4.7D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -8.643721 4 C s 43 7.944919 2 O s
188 -4.787998 7 N s 72 4.679829 3 N s
14 4.529530 1 C s 97 -3.865108 4 C s
16 3.720529 1 C py 103 3.215114 4 C py
10 -3.189668 1 C s 189 3.029377 7 N px
Vector 65 Occ=0.000000D+00 E= 3.827795D-01
MO Center= 3.9D-01, -2.1D-01, -2.4D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.647805 7 N s 159 11.320201 6 N s
160 -9.382470 6 N px 43 9.070077 2 O s
72 -6.501543 3 N s 73 -4.924079 3 N px
226 4.619764 10 H s 189 4.362502 7 N px
10 4.267762 1 C s 161 -3.570577 6 N py
Vector 66 Occ=0.000000D+00 E= 3.981383D-01
MO Center= -2.1D-01, 1.2D+00, -6.3D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.813607 7 N s 130 9.679929 5 O s
97 -5.962666 4 C s 161 -4.996205 6 N py
74 -4.752058 3 N py 159 3.780120 6 N s
132 -3.391357 5 O py 101 -3.068906 4 C s
226 2.810247 10 H s 15 2.182238 1 C px
Vector 67 Occ=0.000000D+00 E= 4.645216D-01
MO Center= -4.5D-01, -3.1D-02, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.186457 9 H s 72 -3.617678 3 N s
101 3.488872 4 C s 130 -3.461193 5 O s
226 3.097802 10 H s 15 -3.023274 1 C px
12 -2.845169 1 C py 159 -2.783866 6 N s
188 2.763428 7 N s 73 2.663018 3 N px
Vector 68 Occ=0.000000D+00 E= 5.062993D-01
MO Center= 9.3D-03, 4.5D-01, 3.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.630399 6 N s 188 -14.341588 7 N s
97 -12.710169 4 C s 10 9.291636 1 C s
101 -7.342143 4 C s 190 -6.335563 7 N py
14 5.519637 1 C s 130 5.181661 5 O s
161 -4.427260 6 N py 226 -4.412136 10 H s
Vector 69 Occ=0.000000D+00 E= 5.237438D-01
MO Center= -8.9D-01, -1.5D+00, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.483414 6 N s 101 -5.897377 4 C s
188 -5.548700 7 N s 206 -4.884126 8 H s
14 4.707402 1 C s 216 -3.220704 9 H s
73 -3.056229 3 N px 16 2.770169 1 C py
190 -2.691292 7 N py 103 2.177261 4 C py
Vector 70 Occ=0.000000D+00 E= 5.301920D-01
MO Center= -4.7D-02, -3.1D-01, 5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.532714 6 N s 97 6.095609 4 C s
101 3.801626 4 C s 11 3.686160 1 C px
184 -2.689408 7 N s 43 2.295400 2 O s
14 -2.161047 1 C s 190 2.089317 7 N py
93 -1.668326 4 C s 74 -1.659327 3 N py
Vector 71 Occ=0.000000D+00 E= 5.524383D-01
MO Center= -1.2D-01, -5.6D-01, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 21.862733 1 C s 97 11.160942 4 C s
72 -10.244975 3 N s 14 8.336475 1 C s
188 -8.256001 7 N s 6 -5.610287 1 C s
43 -3.863376 2 O s 68 -3.669609 3 N s
159 3.408679 6 N s 101 3.389909 4 C s
Vector 72 Occ=0.000000D+00 E= 5.726517D-01
MO Center= -3.2D-01, -1.1D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.975085 1 C s 97 3.674415 4 C s
73 -3.283053 3 N px 184 -2.785799 7 N s
11 2.286985 1 C px 15 2.246022 1 C px
12 2.113875 1 C py 226 -2.017870 10 H s
74 -1.902716 3 N py 101 1.809666 4 C s
Vector 73 Occ=0.000000D+00 E= 5.954649D-01
MO Center= -3.2D-01, -6.7D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.698541 1 C s 72 -5.409258 3 N s
97 4.795066 4 C s 14 4.451886 1 C s
68 -3.843686 3 N s 11 -2.911042 1 C px
99 -2.884053 4 C py 160 2.655398 6 N px
184 2.623914 7 N s 98 2.467181 4 C px
Vector 74 Occ=0.000000D+00 E= 6.082325D-01
MO Center= 6.8D-01, -7.8D-03, -3.8D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.693753 7 N s 72 7.604149 3 N s
14 -7.505236 1 C s 97 7.181180 4 C s
101 6.509990 4 C s 159 -6.135451 6 N s
68 5.729502 3 N s 226 -5.027328 10 H s
16 -4.807603 1 C py 130 -4.238155 5 O s
Vector 75 Occ=0.000000D+00 E= 6.266570D-01
MO Center= 9.7D-03, -3.1D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.081601 4 C s 159 -11.181761 6 N s
188 9.304894 7 N s 99 -7.788095 4 C py
72 -6.950903 3 N s 10 -6.181391 1 C s
155 -5.484360 6 N s 68 -5.326883 3 N s
93 -3.845466 4 C s 160 3.849047 6 N px
Vector 76 Occ=0.000000D+00 E= 6.429111D-01
MO Center= -1.2D-01, 7.1D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.165763 6 N s 226 -5.161327 10 H s
216 4.858229 9 H s 73 4.548756 3 N px
102 -4.089613 4 C px 161 3.810709 6 N py
101 -3.444260 4 C s 97 -3.128005 4 C s
72 -2.911485 3 N s 98 -2.719102 4 C px
Vector 77 Occ=0.000000D+00 E= 6.656882D-01
MO Center= -1.8D-01, 7.1D-01, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.752734 6 N s 97 -5.320046 4 C s
216 5.074724 9 H s 72 -4.840997 3 N s
68 -3.886793 3 N s 73 3.794011 3 N px
102 -3.746490 4 C px 43 3.235590 2 O s
161 3.190659 6 N py 226 -3.161063 10 H s
Vector 78 Occ=0.000000D+00 E= 6.710896D-01
MO Center= 4.0D-01, 4.7D-02, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.518651 4 C s 11 -4.417159 1 C px
188 4.325068 7 N s 101 4.112434 4 C s
130 -3.966601 5 O s 68 3.406333 3 N s
72 -3.360559 3 N s 99 3.308723 4 C py
43 -3.217139 2 O s 93 -3.065056 4 C s
Vector 79 Occ=0.000000D+00 E= 6.955715D-01
MO Center= -7.3D-01, -5.3D-01, -8.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.018903 3 N s 10 -8.592797 1 C s
14 -7.648445 1 C s 184 -4.581203 7 N s
155 -4.129202 6 N s 98 3.899681 4 C px
6 3.224545 1 C s 159 -2.615911 6 N s
73 2.590492 3 N px 97 -2.213284 4 C s
Vector 80 Occ=0.000000D+00 E= 7.140683D-01
MO Center= 3.4D-02, 2.6D-01, -4.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 5.263090 1 C py 97 -4.900551 4 C s
98 3.253183 4 C px 160 2.916042 6 N px
70 2.824813 3 N py 159 -2.693330 6 N s
101 2.678038 4 C s 39 2.606499 2 O s
130 2.510368 5 O s 43 2.375642 2 O s
Vector 81 Occ=0.000000D+00 E= 7.220182D-01
MO Center= 5.9D-04, 3.5D-01, 2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.682451 4 C s 188 3.908950 7 N s
101 3.399198 4 C s 68 -2.936046 3 N s
98 -2.937363 4 C px 73 -2.774371 3 N px
72 -2.510603 3 N s 14 -2.478348 1 C s
155 2.093057 6 N s 216 -2.082300 9 H s
Vector 82 Occ=0.000000D+00 E= 7.273227D-01
MO Center= -2.8D-01, -4.9D-01, 5.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.388920 4 C s 14 7.077971 1 C s
72 6.081002 3 N s 188 -5.574656 7 N s
97 -5.272595 4 C s 68 4.880862 3 N s
12 -3.578839 1 C py 73 2.975337 3 N px
98 2.836940 4 C px 103 2.624926 4 C py
Vector 83 Occ=0.000000D+00 E= 7.422272D-01
MO Center= -2.3D-01, 3.9D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.882416 4 C s 99 5.316839 4 C py
130 -4.896374 5 O s 14 -4.676660 1 C s
155 4.137172 6 N s 97 3.978451 4 C s
159 -3.514884 6 N s 10 2.610249 1 C s
12 2.315268 1 C py 39 2.293136 2 O s
Vector 84 Occ=0.000000D+00 E= 7.662953D-01
MO Center= 1.2D-01, 4.5D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.437264 6 N s 68 -4.421591 3 N s
101 -3.637432 4 C s 43 -3.157693 2 O s
14 2.502814 1 C s 99 -2.340226 4 C py
72 -2.212077 3 N s 11 -2.120678 1 C px
98 -1.879964 4 C px 102 -1.767632 4 C px
Vector 85 Occ=0.000000D+00 E= 7.837773D-01
MO Center= -1.8D-01, -2.2D-01, -6.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.159296 2 O s 101 5.119434 4 C s
159 -4.174114 6 N s 14 -4.143148 1 C s
12 3.566299 1 C py 155 3.549001 6 N s
184 -2.180190 7 N s 11 2.153898 1 C px
160 2.095574 6 N px 10 -2.033339 1 C s
Vector 86 Occ=0.000000D+00 E= 7.928202D-01
MO Center= 7.6D-01, -3.6D-01, 2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.751887 6 N s 155 -6.105690 6 N s
97 -4.704309 4 C s 161 -4.095336 6 N py
68 -3.924455 3 N s 160 -3.337163 6 N px
226 3.164157 10 H s 12 2.853330 1 C py
101 -2.650509 4 C s 15 -2.543618 1 C px
Vector 87 Occ=0.000000D+00 E= 8.167784D-01
MO Center= 9.0D-02, -1.0D-01, 2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.078484 3 N s 72 -6.923042 3 N s
97 -6.332037 4 C s 159 5.848948 6 N s
160 -5.555674 6 N px 226 4.536428 10 H s
161 -3.297112 6 N py 64 -3.176634 3 N s
188 -2.969784 7 N s 73 -2.952437 3 N px
Vector 88 Occ=0.000000D+00 E= 8.298855D-01
MO Center= -3.9D-02, 2.4D-01, -1.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.822018 7 N s 155 8.049185 6 N s
72 6.829115 3 N s 68 -6.614594 3 N s
10 -5.886852 1 C s 73 5.355517 3 N px
160 4.612382 6 N px 188 -3.777273 7 N s
216 3.533872 9 H s 226 -3.015337 10 H s
Vector 89 Occ=0.000000D+00 E= 8.381325D-01
MO Center= 1.4D-01, 1.2D-01, -1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.042984 1 C s 68 -8.443761 3 N s
97 7.459737 4 C s 184 -3.616886 7 N s
155 -3.364647 6 N s 14 3.011342 1 C s
159 3.020340 6 N s 12 2.960076 1 C py
130 -2.701742 5 O s 73 -2.477214 3 N px
Vector 90 Occ=0.000000D+00 E= 8.501732D-01
MO Center= 1.2D+00, -6.0D-01, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.527266 7 N s 159 17.729636 6 N s
14 8.138785 1 C s 101 -8.142879 4 C s
97 -7.250729 4 C s 160 -5.134753 6 N px
161 -4.920089 6 N py 10 4.055843 1 C s
226 2.966848 10 H s 43 2.741538 2 O s
Vector 91 Occ=0.000000D+00 E= 8.669444D-01
MO Center= 8.2D-01, -2.0D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.152109 7 N s 159 -9.202145 6 N s
101 5.514304 4 C s 14 -4.730189 1 C s
68 2.820269 3 N s 184 -2.690255 7 N s
16 -2.435595 1 C py 97 2.436846 4 C s
43 -2.328100 2 O s 99 -2.029274 4 C py
Vector 92 Occ=0.000000D+00 E= 8.906214D-01
MO Center= 3.2D-01, -2.9D-01, 2.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.664403 6 N s 155 10.966443 6 N s
188 8.438706 7 N s 184 -7.738564 7 N s
97 -6.263315 4 C s 14 -5.536724 1 C s
101 5.512377 4 C s 190 4.226524 7 N py
186 -4.186946 7 N py 130 3.032332 5 O s
Vector 93 Occ=0.000000D+00 E= 9.236203D-01
MO Center= 9.6D-03, -5.4D-01, -1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.697344 7 N s 159 -10.219250 6 N s
184 -9.941856 7 N s 155 8.258179 6 N s
101 6.335958 4 C s 10 4.889710 1 C s
14 -4.873604 1 C s 72 -4.539963 3 N s
190 4.445647 7 N py 130 -3.658841 5 O s
Vector 94 Occ=0.000000D+00 E= 9.389534D-01
MO Center= 1.5D-01, -1.4D-01, 1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.592525 7 N s 10 -7.855162 1 C s
68 6.145602 3 N s 11 -5.906760 1 C px
155 -5.501936 6 N s 185 -5.227771 7 N px
188 4.338302 7 N s 98 3.532980 4 C px
159 -3.173322 6 N s 99 2.608313 4 C py
Vector 95 Occ=0.000000D+00 E= 9.583736D-01
MO Center= 7.1D-01, -6.5D-02, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.581278 6 N s 188 -11.581333 7 N s
184 4.749056 7 N s 190 -4.426474 7 N py
155 -4.162215 6 N s 14 4.089655 1 C s
130 3.834109 5 O s 99 -3.624176 4 C py
101 -3.586873 4 C s 161 -3.574121 6 N py
Vector 96 Occ=0.000000D+00 E= 9.704734D-01
MO Center= -1.4D-01, -1.2D+00, 4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.268998 2 O s 159 -5.718980 6 N s
12 4.743922 1 C py 10 -4.545269 1 C s
155 4.069442 6 N s 184 -3.615766 7 N s
72 3.285091 3 N s 99 2.808388 4 C py
130 -2.572245 5 O s 157 -2.551419 6 N py
Vector 97 Occ=0.000000D+00 E= 1.012894D+00
MO Center= -5.8D-02, 1.9D-02, -5.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.007636 7 N s 155 5.148244 6 N s
184 -5.128185 7 N s 159 -4.118201 6 N s
99 3.410591 4 C py 68 3.295918 3 N s
130 -3.200520 5 O s 97 -2.331825 4 C s
14 -2.295761 1 C s 101 2.301634 4 C s
Vector 98 Occ=0.000000D+00 E= 1.033198D+00
MO Center= -1.1D-01, 5.4D-03, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.598529 4 C s 155 -5.991706 6 N s
10 5.425530 1 C s 69 -5.325192 3 N px
68 -4.959565 3 N s 99 -4.594992 4 C py
184 -4.069411 7 N s 101 3.323564 4 C s
43 -3.024369 2 O s 72 -2.573766 3 N s
Vector 99 Occ=0.000000D+00 E= 1.051924D+00
MO Center= -2.2D-01, 1.0D-01, 3.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.888808 4 C s 99 -5.508653 4 C py
39 4.195603 2 O s 126 4.022810 5 O s
68 -3.414956 3 N s 130 3.286131 5 O s
93 -3.018842 4 C s 160 2.760380 6 N px
155 -2.555467 6 N s 184 2.431717 7 N s
Vector 100 Occ=0.000000D+00 E= 1.074997D+00
MO Center= -2.1D-02, 7.4D-01, 3.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.740939 5 O s 99 -5.522870 4 C py
69 -5.426651 3 N px 68 -5.044453 3 N s
43 3.193513 2 O s 39 -3.057684 2 O s
215 -2.753097 9 H s 128 -2.623833 5 O py
126 2.391564 5 O s 12 2.121929 1 C py
Vector 101 Occ=0.000000D+00 E= 1.095133D+00
MO Center= 1.3D-01, -2.4D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.668613 6 N s 156 -4.006262 6 N px
184 -3.679482 7 N s 10 3.206952 1 C s
43 -3.053008 2 O s 225 2.580682 10 H s
185 1.884552 7 N px 68 1.820981 3 N s
126 1.645698 5 O s 188 -1.624969 7 N s
Vector 102 Occ=0.000000D+00 E= 1.107638D+00
MO Center= 2.5D-02, -2.1D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.470718 7 N s 97 8.217763 4 C s
155 -7.586192 6 N s 68 -6.458301 3 N s
99 -5.874572 4 C py 11 -5.351059 1 C px
156 4.786348 6 N px 159 -4.149939 6 N s
188 3.946782 7 N s 72 -3.764003 3 N s
Vector 103 Occ=0.000000D+00 E= 1.117281D+00
MO Center= -4.2D-01, -1.1D+00, -3.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.474760 7 N s 101 7.136849 4 C s
14 -6.986241 1 C s 43 -6.437114 2 O s
16 -5.982894 1 C py 159 -5.515217 6 N s
97 -5.132826 4 C s 68 5.079457 3 N s
10 -3.876922 1 C s 39 3.469844 2 O s
Vector 104 Occ=0.000000D+00 E= 1.146098D+00
MO Center= -3.2D-01, -8.2D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.522272 7 N s 159 4.201003 6 N s
101 -4.154840 4 C s 14 3.985866 1 C s
188 -3.272080 7 N s 155 -3.169072 6 N s
16 2.858885 1 C py 11 -2.619350 1 C px
103 1.956746 4 C py 39 -1.730353 2 O s
Vector 105 Occ=0.000000D+00 E= 1.173907D+00
MO Center= -4.2D-01, -5.1D-01, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.158298 1 C s 68 -4.373807 3 N s
39 -4.326907 2 O s 126 -4.039140 5 O s
101 3.991316 4 C s 11 -3.242860 1 C px
14 -3.151302 1 C s 184 2.944966 7 N s
159 -2.921896 6 N s 97 2.430496 4 C s
Vector 106 Occ=0.000000D+00 E= 1.179808D+00
MO Center= -1.6D-01, 5.9D-01, -5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.852043 4 C s 68 7.644158 3 N s
12 -6.909665 1 C py 10 -5.604887 1 C s
39 -5.403098 2 O s 184 4.981534 7 N s
69 3.704529 3 N px 156 -3.607551 6 N px
130 2.902648 5 O s 226 2.515959 10 H s
Vector 107 Occ=0.000000D+00 E= 1.221192D+00
MO Center= -2.9D-01, 1.6D+00, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.921780 7 N s 97 4.800716 4 C s
68 -4.319777 3 N s 10 -3.781616 1 C s
99 -2.461735 4 C py 11 -2.328459 1 C px
159 -1.984573 6 N s 129 1.712503 5 O pz
155 -1.627966 6 N s 188 1.479790 7 N s
Vector 108 Occ=0.000000D+00 E= 1.222593D+00
MO Center= -1.3D-01, 9.6D-01, -1.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.756210 7 N s 10 -6.099570 1 C s
11 -4.023754 1 C px 126 3.319252 5 O s
12 -3.126049 1 C py 72 2.925677 3 N s
99 -2.433719 4 C py 159 -2.397372 6 N s
39 -1.921152 2 O s 157 1.808489 6 N py
Vector 109 Occ=0.000000D+00 E= 1.243880D+00
MO Center= -1.2D-01, 5.8D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.921057 1 C s 188 -6.646015 7 N s
97 -5.057171 4 C s 159 4.717101 6 N s
14 3.440726 1 C s 184 -3.254768 7 N s
70 3.018950 3 N py 126 2.485135 5 O s
39 -2.388049 2 O s 161 -2.179050 6 N py
Vector 110 Occ=0.000000D+00 E= 1.276729D+00
MO Center= -2.3D-01, 2.6D-01, -3.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.729086 7 N s 11 -7.018487 1 C px
155 -4.349652 6 N s 39 -4.310229 2 O s
97 4.085325 4 C s 10 -3.433332 1 C s
70 2.886684 3 N py 98 2.839881 4 C px
188 2.532483 7 N s 12 -2.210805 1 C py
Vector 111 Occ=0.000000D+00 E= 1.295451D+00
MO Center= -2.8D-01, 6.8D-03, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.637325 5 O s 97 6.266741 4 C s
159 -6.054460 6 N s 39 5.917027 2 O s
184 -5.715089 7 N s 10 -5.466642 1 C s
12 5.366393 1 C py 11 5.052988 1 C px
155 4.928160 6 N s 70 -4.796115 3 N py
Vector 112 Occ=0.000000D+00 E= 1.312121D+00
MO Center= 1.1D-01, -2.3D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.236134 4 C s 12 -7.513696 1 C py
39 -6.545154 2 O s 10 -5.003254 1 C s
157 -4.446201 6 N py 70 -4.101822 3 N py
159 -3.941540 6 N s 188 3.685123 7 N s
68 3.022664 3 N s 184 -2.896578 7 N s
Vector 113 Occ=0.000000D+00 E= 1.345594D+00
MO Center= 2.7D-01, -4.1D-01, 5.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.579703 6 N s 184 8.680441 7 N s
10 7.906638 1 C s 188 -6.621007 7 N s
157 6.581429 6 N py 12 -5.578209 1 C py
126 5.404423 5 O s 97 -5.052291 4 C s
39 -3.910360 2 O s 99 -3.770058 4 C py
Vector 114 Occ=0.000000D+00 E= 1.364198D+00
MO Center= -4.5D-02, -3.4D-01, 3.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.696774 7 N s 99 -4.133469 4 C py
126 3.840606 5 O s 157 3.775221 6 N py
155 -3.486443 6 N s 68 -3.403443 3 N s
39 -3.193531 2 O s 159 2.815582 6 N s
10 2.619713 1 C s 97 -1.955726 4 C s
Vector 115 Occ=0.000000D+00 E= 1.391903D+00
MO Center= -4.3D-01, -6.5D-01, 4.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.227846 1 C s 39 5.369243 2 O s
12 5.209677 1 C py 126 -4.315306 5 O s
68 -3.624493 3 N s 70 3.522820 3 N py
99 3.041604 4 C py 11 -2.823793 1 C px
161 -2.495344 6 N py 69 -2.382951 3 N px
Vector 116 Occ=0.000000D+00 E= 1.411522D+00
MO Center= -2.6D-01, 2.0D-01, 4.9D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.329201 4 C s 99 8.157126 4 C py
68 7.605644 3 N s 126 -6.836006 5 O s
159 -5.092264 6 N s 155 4.958304 6 N s
184 -4.607778 7 N s 10 4.513747 1 C s
130 -4.459833 5 O s 101 3.844750 4 C s
Vector 117 Occ=0.000000D+00 E= 1.437984D+00
MO Center= -1.6D-01, 3.3D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.845919 4 C s 10 7.175125 1 C s
126 -6.234786 5 O s 99 6.177017 4 C py
155 4.397345 6 N s 226 -4.167379 10 H s
216 3.915213 9 H s 130 -3.704342 5 O s
39 3.521399 2 O s 69 3.438857 3 N px
Vector 118 Occ=0.000000D+00 E= 1.469766D+00
MO Center= -1.8D-01, -1.8D-01, 1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.243485 5 O s 155 -7.790971 6 N s
99 -7.477689 4 C py 98 6.870589 4 C px
159 -5.799462 6 N s 156 5.688579 6 N px
10 3.973843 1 C s 130 3.092799 5 O s
184 3.065446 7 N s 97 2.919486 4 C s
Vector 119 Occ=0.000000D+00 E= 1.484897D+00
MO Center= -2.4D-01, -1.4D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.884812 1 C s 126 -5.065840 5 O s
99 4.947236 4 C py 68 3.783471 3 N s
188 -3.771117 7 N s 6 -2.787653 1 C s
24 -2.562541 1 C dxx 216 -2.436997 9 H s
161 -2.263180 6 N py 29 -2.082087 1 C dzz
Vector 120 Occ=0.000000D+00 E= 1.519524D+00
MO Center= 2.5D-01, 6.7D-01, -2.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.430111 4 C s 184 6.847810 7 N s
126 6.788791 5 O s 99 -4.899966 4 C py
72 -4.380969 3 N s 93 -4.378958 4 C s
157 4.151018 6 N py 114 -3.972031 4 C dyy
12 -3.553308 1 C py 155 -3.566573 6 N s
Vector 121 Occ=0.000000D+00 E= 1.542835D+00
MO Center= -1.2D-01, -4.7D-01, 4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.708895 1 C s 97 9.054801 4 C s
68 -7.670400 3 N s 72 -6.779340 3 N s
14 5.710302 1 C s 6 -5.071830 1 C s
24 -5.068273 1 C dxx 69 -4.713570 3 N px
70 -4.405699 3 N py 39 3.812279 2 O s
Vector 122 Occ=0.000000D+00 E= 1.553507D+00
MO Center= -3.2D-02, 9.0D-01, 4.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.039091 4 C s 10 6.593153 1 C s
72 -6.469339 3 N s 101 5.440401 4 C s
93 -5.048028 4 C s 126 5.043777 5 O s
159 -4.939053 6 N s 70 4.795707 3 N py
111 -4.633833 4 C dxx 68 -4.127936 3 N s
Vector 123 Occ=0.000000D+00 E= 1.579765D+00
MO Center= -7.9D-02, 2.4D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.211331 4 C s 68 -7.475276 3 N s
99 -6.967553 4 C py 126 6.380742 5 O s
188 5.971122 7 N s 69 -5.852549 3 N px
159 -5.763259 6 N s 101 4.598625 4 C s
93 -4.308240 4 C s 155 -3.691565 6 N s
Vector 124 Occ=0.000000D+00 E= 1.606815D+00
MO Center= 2.3D-01, 3.0D-01, 3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.209641 4 C s 155 -9.624250 6 N s
156 8.330848 6 N px 99 -8.285917 4 C py
159 -6.589435 6 N s 188 6.397262 7 N s
126 6.120174 5 O s 225 -5.175715 10 H s
98 5.049763 4 C px 68 -4.554539 3 N s
Vector 125 Occ=0.000000D+00 E= 1.652473D+00
MO Center= 3.6D-02, 1.3D-01, 3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.162920 3 N s 155 -5.625905 6 N s
184 -4.349589 7 N s 69 4.279707 3 N px
156 3.378400 6 N px 215 2.840669 9 H s
11 2.721119 1 C px 64 -2.363336 3 N s
98 2.157798 4 C px 126 -1.883465 5 O s
Vector 126 Occ=0.000000D+00 E= 1.668198D+00
MO Center= 2.2D-01, 5.0D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.407729 7 N s 39 2.800229 2 O s
26 -2.202633 1 C dxz 200 -1.789233 7 N dxz
155 1.409516 6 N s 11 -1.239389 1 C px
206 -1.067371 8 H s 6 -1.047493 1 C s
157 1.019765 6 N py 72 -0.961039 3 N s
Vector 127 Occ=0.000000D+00 E= 1.728572D+00
MO Center= 3.2D-01, 5.6D-01, 1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.829178 7 N s 68 3.264276 3 N s
39 -2.829668 2 O s 12 -2.784458 1 C py
155 2.791019 6 N s 156 -2.310478 6 N px
10 -1.915049 1 C s 69 1.906925 3 N px
11 -1.888381 1 C px 93 -1.672673 4 C s
Vector 128 Occ=0.000000D+00 E= 1.736207D+00
MO Center= -1.6D-03, 6.5D-01, -8.0D-04, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.970372 3 N s 69 5.547969 3 N px
12 -5.279379 1 C py 10 -4.356784 1 C s
97 -4.088201 4 C s 72 3.550507 3 N s
184 3.174866 7 N s 99 2.945443 4 C py
156 -2.937745 6 N px 215 2.803019 9 H s
Vector 129 Occ=0.000000D+00 E= 1.809922D+00
MO Center= 1.3D-01, -1.1D-01, 1.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.862668 3 N s 97 -7.810641 4 C s
184 4.157215 7 N s 155 2.901053 6 N s
10 -2.866034 1 C s 157 2.541478 6 N py
99 2.429946 4 C py 69 2.401880 3 N px
159 2.243718 6 N s 161 -1.953157 6 N py
Vector 130 Occ=0.000000D+00 E= 1.850447D+00
MO Center= 6.9D-02, -7.5D-01, 4.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.738926 1 C s 155 -2.940229 6 N s
97 2.719499 4 C s 12 2.703393 1 C py
70 2.475822 3 N py 185 2.154465 7 N px
98 1.943631 4 C px 184 -1.896797 7 N s
68 -1.719851 3 N s 188 -1.715256 7 N s
Vector 131 Occ=0.000000D+00 E= 1.871210D+00
MO Center= -2.2D-02, -7.1D-02, 3.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.485572 7 N s 10 -8.014317 1 C s
159 -5.323819 6 N s 14 -5.002534 1 C s
11 -4.729510 1 C px 101 4.661403 4 C s
188 4.223681 7 N s 185 -4.138920 7 N px
70 3.777727 3 N py 12 -3.379669 1 C py
Vector 132 Occ=0.000000D+00 E= 1.932242D+00
MO Center= 3.6D-01, -3.9D-01, 6.6D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.464027 7 N s 155 -9.378639 6 N s
68 -6.099380 3 N s 186 5.512849 7 N py
157 5.474437 6 N py 159 4.902087 6 N s
188 -4.564696 7 N s 97 4.017025 4 C s
99 -3.503940 4 C py 10 -3.292037 1 C s
Vector 133 Occ=0.000000D+00 E= 1.965613D+00
MO Center= 1.2D-01, 5.0D-01, 4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.302172 7 N s 68 6.013859 3 N s
12 -2.969659 1 C py 39 -1.960171 2 O s
186 1.898121 7 N py 10 -1.823593 1 C s
113 -1.765901 4 C dxz 180 -1.572677 7 N s
126 1.471427 5 O s 157 1.382421 6 N py
Vector 134 Occ=0.000000D+00 E= 1.976538D+00
MO Center= 1.4D-02, 1.1D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.978937 3 N s 155 6.887663 6 N s
184 4.449457 7 N s 12 -2.968338 1 C py
27 -2.833609 1 C dyy 87 -2.348982 3 N dzz
215 -2.113887 9 H s 114 -2.048939 4 C dyy
159 -2.019778 6 N s 72 -1.885109 3 N s
Vector 135 Occ=0.000000D+00 E= 2.007157D+00
MO Center= 2.3D-01, -2.6D-01, 2.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.755371 7 N s 68 -4.220661 3 N s
11 -4.101879 1 C px 185 -3.963307 7 N px
159 -3.911481 6 N s 155 -3.533846 6 N s
156 3.334290 6 N px 188 2.828730 7 N s
98 2.673283 4 C px 97 2.287975 4 C s
Vector 136 Occ=0.000000D+00 E= 2.028066D+00
MO Center= 4.1D-01, 3.0D-01, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.285321 6 N s 68 -11.548209 3 N s
159 -11.406513 6 N s 184 -6.627257 7 N s
188 6.441211 7 N s 101 4.348181 4 C s
225 -4.212830 10 H s 72 4.126928 3 N s
14 -3.922580 1 C s 160 3.936735 6 N px
Vector 137 Occ=0.000000D+00 E= 2.055760D+00
MO Center= -1.4D-01, -9.6D-01, -4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.399114 7 N s 155 -6.699647 6 N s
11 -4.528157 1 C px 185 -3.511986 7 N px
68 -3.190531 3 N s 97 2.871910 4 C s
156 1.974251 6 N px 98 1.935033 4 C px
28 1.873495 1 C dyz 188 1.860249 7 N s
Vector 138 Occ=0.000000D+00 E= 2.145721D+00
MO Center= 1.8D-01, -3.7D-02, -2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.895245 7 N s 215 4.858421 9 H s
225 3.915276 10 H s 99 3.549150 4 C py
82 -3.464574 3 N dxx 10 -3.336999 1 C s
126 -2.976729 5 O s 114 2.840824 4 C dyy
39 -2.526417 2 O s 101 -2.478698 4 C s
Vector 139 Occ=0.000000D+00 E= 2.149831D+00
MO Center= 3.6D-01, 3.3D-01, 3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.943442 6 N s 188 -5.236635 7 N s
114 5.050084 4 C dyy 225 3.827774 10 H s
215 3.783295 9 H s 126 -3.422409 5 O s
186 2.926090 7 N py 12 -2.763145 1 C py
82 -2.475258 3 N dxx 172 -2.487488 6 N dyy
Vector 140 Occ=0.000000D+00 E= 2.193964D+00
MO Center= -3.0D-01, -1.1D+00, -2.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.504598 2 O s 205 -6.213122 8 H s
68 4.179692 3 N s 40 -3.358601 2 O px
25 -2.877570 1 C dxy 184 -2.786218 7 N s
188 2.589489 7 N s 43 -2.482428 2 O s
42 2.345567 2 O pz 55 -2.189139 2 O dxz
Vector 141 Occ=0.000000D+00 E= 2.227401D+00
MO Center= 4.1D-01, -5.6D-01, -7.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.784432 7 N s 188 -10.801001 7 N s
155 -6.892826 6 N s 159 6.736145 6 N s
68 -6.224140 3 N s 101 -4.034981 4 C s
25 3.494751 1 C dxy 14 3.468016 1 C s
72 3.307813 3 N s 198 -3.167035 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.241510D+00
MO Center= -2.3D-01, 5.7D-01, 4.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -3.464993 8 H s 39 3.224647 2 O s
115 -2.411853 4 C dyz 188 -1.914604 7 N s
159 1.799092 6 N s 144 -1.733413 5 O dyz
40 -1.560486 2 O px 211 -1.186404 8 H px
55 -1.172633 2 O dxz 129 1.130784 5 O pz
Vector 143 Occ=0.000000D+00 E= 2.261590D+00
MO Center= 2.7D-01, -3.1D-01, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.724881 7 N s 184 -4.569951 7 N s
39 -3.826650 2 O s 12 -3.681589 1 C py
215 3.460691 9 H s 14 -3.187182 1 C s
43 -2.730557 2 O s 155 -2.571255 6 N s
201 2.328240 7 N dyy 16 -2.149681 1 C py
Vector 144 Occ=0.000000D+00 E= 2.281805D+00
MO Center= -2.3D-02, -5.8D-01, -4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.481038 6 N s 27 2.883120 1 C dyy
114 -2.774106 4 C dyy 215 2.715578 9 H s
225 -2.714582 10 H s 159 -2.468545 6 N s
24 -2.397789 1 C dxx 70 -2.178434 3 N py
199 2.110801 7 N dxy 170 2.013869 6 N dxy
Vector 145 Occ=0.000000D+00 E= 2.382099D+00
MO Center= 3.0D-01, 4.2D-01, 3.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.074337 6 N s 188 -5.219902 7 N s
225 -5.151245 10 H s 155 -4.706437 6 N s
72 -4.125011 3 N s 169 3.878917 6 N dxx
112 3.844098 4 C dxy 39 -3.810429 2 O s
215 3.720713 9 H s 151 3.510124 6 N s
Vector 146 Occ=0.000000D+00 E= 2.524707D+00
MO Center= -1.9D-01, -1.1D+00, 2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.783222 2 O s 12 5.093125 1 C py
41 4.136112 2 O py 225 -4.064381 10 H s
27 -2.838123 1 C dyy 6 -2.723018 1 C s
11 2.549830 1 C px 157 2.521087 6 N py
156 2.397090 6 N px 24 -2.311938 1 C dxx
Vector 147 Occ=0.000000D+00 E= 2.600505D+00
MO Center= -2.8D-01, -1.1D+00, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.560239 1 C dxy 205 -2.990170 8 H s
159 -2.290466 6 N s 99 -1.908732 4 C py
188 1.872997 7 N s 215 1.720010 9 H s
69 1.666562 3 N px 126 1.595289 5 O s
70 -1.533609 3 N py 201 1.513044 7 N dyy
Vector 148 Occ=0.000000D+00 E= 2.671628D+00
MO Center= -9.0D-02, 1.4D+00, 6.1D-04, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.875851 4 C dxy 159 -2.715995 6 N s
188 2.334877 7 N s 155 2.275775 6 N s
14 -2.068606 1 C s 25 1.950839 1 C dxy
101 1.762562 4 C s 172 -1.687706 6 N dyy
141 1.593935 5 O dxy 127 -1.423564 5 O px
Vector 149 Occ=0.000000D+00 E= 2.702277D+00
MO Center= -5.1D-01, 6.0D-01, 1.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.614933 5 O s 99 -5.897642 4 C py
128 -5.140607 5 O py 39 -4.918028 2 O s
12 -4.579232 1 C py 93 -3.660197 4 C s
114 -3.458866 4 C dyy 97 -3.065870 4 C s
155 -3.061524 6 N s 41 -2.971650 2 O py
Vector 150 Occ=0.000000D+00 E= 2.749145D+00
MO Center= -5.2D-01, -7.4D-01, 7.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.682537 5 O s 184 6.387960 7 N s
99 -4.631173 4 C py 39 -4.121417 2 O s
128 -3.630148 5 O py 155 -3.568611 6 N s
10 -3.451884 1 C s 93 -3.244303 4 C s
114 -2.443753 4 C dyy 11 -2.420745 1 C px
Vector 151 Occ=0.000000D+00 E= 2.899224D+00
MO Center= -7.0D-02, 2.8D-01, 1.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.452834 4 C pz 69 1.303380 3 N px
9 1.163250 1 C pz 92 -1.018434 4 C pz
215 1.002716 9 H s 73 0.995899 3 N px
216 0.887885 9 H s 10 -0.869887 1 C s
5 -0.818327 1 C pz 97 -0.793740 4 C s
Vector 152 Occ=0.000000D+00 E= 2.934470D+00
MO Center= -1.0D-01, -2.2D-01, -1.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.056939 7 N s 9 -1.471470 1 C pz
11 -1.325820 1 C px 96 1.236077 4 C pz
39 -1.106868 2 O s 5 0.986207 1 C pz
126 0.896417 5 O s 10 -0.824597 1 C s
92 -0.818364 4 C pz 70 0.724287 3 N py
Vector 153 Occ=0.000000D+00 E= 3.064825D+00
MO Center= -3.5D-01, 2.7D-01, -1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.344273 9 H s 225 -4.168437 10 H s
69 4.001985 3 N px 156 3.602249 6 N px
159 -3.581906 6 N s 188 2.846369 7 N s
184 2.599423 7 N s 39 2.273035 2 O s
27 -1.833532 1 C dyy 72 1.818970 3 N s
Vector 154 Occ=0.000000D+00 E= 3.174812D+00
MO Center= -1.3D-01, 7.8D-02, -4.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.831324 2 O s 126 5.859109 5 O s
184 -3.523600 7 N s 43 -3.025267 2 O s
130 -2.121279 5 O s 159 1.974104 6 N s
225 1.778377 10 H s 10 1.764310 1 C s
53 -1.619823 2 O dxx 58 -1.609802 2 O dzz
Vector 155 Occ=0.000000D+00 E= 3.233939D+00
MO Center= -2.3D-01, 1.6D+00, -2.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.364314 5 O s 184 6.208661 7 N s
99 -5.653705 4 C py 39 -5.181380 2 O s
155 -5.003998 6 N s 157 3.070488 6 N py
145 -2.744406 5 O dzz 143 -2.725959 5 O dyy
156 2.599085 6 N px 140 -2.583368 5 O dxx
Vector 156 Occ=0.000000D+00 E= 3.258200D+00
MO Center= -2.4D-01, -7.2D-01, -4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.755546 2 O s 126 -3.027255 5 O s
159 -2.844824 6 N s 12 2.730089 1 C py
69 -2.634385 3 N px 114 2.506336 4 C dyy
188 2.323135 7 N s 156 2.238229 6 N px
112 -2.148496 4 C dxy 101 2.109348 4 C s
Vector 157 Occ=0.000000D+00 E= 3.284077D+00
MO Center= -4.6D-02, 4.7D-01, -1.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.863628 7 N s 10 1.802148 1 C s
107 1.463688 4 C dxz 11 1.031868 1 C px
113 -0.979724 4 C dxz 159 0.978629 6 N s
20 -0.900087 1 C dxz 188 -0.862104 7 N s
39 -0.759685 2 O s 156 -0.740535 6 N px
Vector 158 Occ=0.000000D+00 E= 3.315413D+00
MO Center= -1.4D-01, -8.1D-03, 2.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.253806 2 O s 184 1.870237 7 N s
68 -1.348441 3 N s 11 -1.311145 1 C px
188 1.275199 7 N s 22 1.092616 1 C dyz
43 -1.085131 2 O s 97 1.058562 4 C s
109 -1.056385 4 C dyz 155 -1.060613 6 N s
Vector 159 Occ=0.000000D+00 E= 3.371879D+00
MO Center= -1.5D-01, -4.2D-01, -6.8D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.395013 2 O s 205 -1.349087 8 H s
97 1.284123 4 C s 20 1.263353 1 C dxz
26 -1.240279 1 C dxz 10 -1.157907 1 C s
126 1.084670 5 O s 215 -1.087791 9 H s
69 -1.026899 3 N px 159 -0.897937 6 N s
Vector 160 Occ=0.000000D+00 E= 3.380321D+00
MO Center= -3.2D-01, -4.0D-03, 1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.386878 1 C s 97 -4.276743 4 C s
184 -2.575058 7 N s 155 2.208337 6 N s
99 2.138741 4 C py 68 1.519224 3 N s
12 1.467054 1 C py 11 1.439690 1 C px
95 -1.421599 4 C py 74 1.298378 3 N py
Vector 161 Occ=0.000000D+00 E= 3.400143D+00
MO Center= -7.9D-02, 1.1D-01, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.961458 3 N s 97 -4.627143 4 C s
10 -3.502973 1 C s 69 2.108499 3 N px
12 -2.040770 1 C py 39 -2.005885 2 O s
159 1.828191 6 N s 155 1.744269 6 N s
99 1.690458 4 C py 156 -1.690302 6 N px
Vector 162 Occ=0.000000D+00 E= 3.441224D+00
MO Center= -6.6D-02, 1.5D-01, -1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.675099 6 N s 184 -3.944397 7 N s
68 2.911593 3 N s 126 -2.485390 5 O s
25 2.415337 1 C dxy 99 2.395560 4 C py
98 -2.332172 4 C px 156 -2.312365 6 N px
97 -2.111792 4 C s 11 2.096718 1 C px
Vector 163 Occ=0.000000D+00 E= 3.471860D+00
MO Center= -9.3D-02, 2.2D-01, -1.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.507898 7 N s 155 -2.352610 6 N s
126 2.142244 5 O s 98 1.697332 4 C px
10 -1.600837 1 C s 12 -1.573040 1 C py
68 1.566035 3 N s 112 -1.504758 4 C dxy
39 -1.264000 2 O s 109 -1.152439 4 C dyz
Vector 164 Occ=0.000000D+00 E= 3.541722D+00
MO Center= -1.6D-01, 2.0D-01, -7.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.818775 3 N s 69 2.517037 3 N px
99 2.247875 4 C py 112 -2.166440 4 C dxy
25 2.070565 1 C dxy 94 1.967952 4 C px
98 1.803841 4 C px 27 -1.648563 1 C dyy
39 1.640794 2 O s 72 1.442593 3 N s
Vector 165 Occ=0.000000D+00 E= 3.558457D+00
MO Center= 1.4D-01, -3.0D-02, -3.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.390552 1 C s 72 -2.641498 3 N s
159 2.645938 6 N s 69 -2.623390 3 N px
70 2.468832 3 N py 155 -2.408944 6 N s
68 -2.229919 3 N s 215 -2.051917 9 H s
126 1.866430 5 O s 97 -1.856606 4 C s
Vector 166 Occ=0.000000D+00 E= 3.580030D+00
MO Center= -1.6D-01, 2.1D-01, 5.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.356309 4 C s 155 -2.863979 6 N s
70 -2.598165 3 N py 10 -2.427682 1 C s
99 -2.390873 4 C py 215 -2.266104 9 H s
72 -1.999114 3 N s 39 -1.986813 2 O s
126 1.965600 5 O s 112 1.859045 4 C dxy
Vector 167 Occ=0.000000D+00 E= 3.654941D+00
MO Center= 1.0D-01, -7.7D-01, 2.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.765260 7 N s 39 -5.138349 2 O s
155 -3.814723 6 N s 159 -3.628397 6 N s
126 3.384428 5 O s 188 3.391411 7 N s
185 -2.824152 7 N px 7 -2.545942 1 C px
41 -2.470102 2 O py 101 2.433029 4 C s
Vector 168 Occ=0.000000D+00 E= 3.674463D+00
MO Center= 8.6D-02, 3.7D-01, -1.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.995576 5 O s 10 2.904411 1 C s
215 -1.750274 9 H s 188 -1.685880 7 N s
95 1.620820 4 C py 184 -1.615012 7 N s
159 1.428161 6 N s 114 1.360091 4 C dyy
72 -1.334175 3 N s 99 1.282052 4 C py
Vector 169 Occ=0.000000D+00 E= 3.692628D+00
MO Center= 3.5D-01, 1.1D-01, -1.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.701900 2 O s 10 2.466936 1 C s
97 1.774418 4 C s 68 1.654792 3 N s
8 -1.607508 1 C py 112 -1.502620 4 C dxy
126 -1.418430 5 O s 184 1.351196 7 N s
24 -1.064947 1 C dxx 95 1.046388 4 C py
Vector 170 Occ=0.000000D+00 E= 3.767898D+00
MO Center= -1.6D-01, 6.3D-03, -8.8D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.669457 4 C s 10 2.331636 1 C s
68 -2.086704 3 N s 126 1.944252 5 O s
99 -1.899673 4 C py 155 -1.898632 6 N s
156 1.805213 6 N px 159 -1.376733 6 N s
225 -1.343330 10 H s 69 -1.115764 3 N px
Vector 171 Occ=0.000000D+00 E= 3.798165D+00
MO Center= -9.9D-01, -2.0D+00, 3.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.023324 5 O s 159 -1.911438 6 N s
12 -1.859460 1 C py 10 -1.749206 1 C s
184 1.671013 7 N s 188 1.628452 7 N s
155 -1.552137 6 N s 25 1.286077 1 C dxy
39 -1.185903 2 O s 99 -1.106734 4 C py
Vector 172 Occ=0.000000D+00 E= 3.851960D+00
MO Center= -4.4D-01, -1.5D-01, 3.4D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.403238 3 N s 99 3.608168 4 C py
69 3.123855 3 N px 126 -3.124629 5 O s
97 -2.932318 4 C s 155 2.920001 6 N s
10 -2.839395 1 C s 72 2.718484 3 N s
12 -2.432460 1 C py 156 -1.945190 6 N px
Vector 173 Occ=0.000000D+00 E= 3.911416D+00
MO Center= 3.1D-01, 6.9D-01, -1.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.514633 4 C s 184 2.976434 7 N s
112 -2.199908 4 C dxy 226 -2.000882 10 H s
188 1.935231 7 N s 157 1.901269 6 N py
93 -1.813124 4 C s 111 -1.650339 4 C dxx
160 1.609362 6 N px 70 1.411556 3 N py
Vector 174 Occ=0.000000D+00 E= 3.947428D+00
MO Center= 8.2D-01, -3.2D-01, 6.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.396396 7 N s 155 -1.612078 6 N s
68 -1.412340 3 N s 188 1.397748 7 N s
97 1.350564 4 C s 99 -1.262361 4 C py
11 -1.189769 1 C px 126 1.171016 5 O s
39 -1.105109 2 O s 183 -1.058771 7 N pz
Vector 175 Occ=0.000000D+00 E= 3.989039D+00
MO Center= -3.9D-01, -9.4D-01, 2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.675647 3 N s 155 3.310233 6 N s
99 3.079716 4 C py 184 -2.695443 7 N s
126 -2.570697 5 O s 69 2.414445 3 N px
97 -2.218408 4 C s 11 1.748428 1 C px
72 1.459480 3 N s 188 -1.401395 7 N s
Vector 176 Occ=0.000000D+00 E= 4.056090D+00
MO Center= -2.1D-01, 5.6D-02, -1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.295525 3 N s 25 1.707690 1 C dxy
39 -1.689212 2 O s 69 1.535530 3 N px
216 1.382025 9 H s 12 -1.312255 1 C py
73 1.231145 3 N px 226 -1.181535 10 H s
72 1.116058 3 N s 99 0.852217 4 C py
Vector 177 Occ=0.000000D+00 E= 4.078586D+00
MO Center= -3.6D-01, -8.4D-02, -1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.184984 1 C s 25 1.506413 1 C dxy
97 1.279108 4 C s 70 -1.231198 3 N py
72 -1.233826 3 N s 215 -1.227343 9 H s
39 -1.191655 2 O s 67 -1.004590 3 N pz
69 -1.008031 3 N px 99 -0.877405 4 C py
Vector 178 Occ=0.000000D+00 E= 4.102067D+00
MO Center= 8.2D-01, 2.6D-02, 3.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.309910 1 C dxy 39 -1.290439 2 O s
184 1.046607 7 N s 157 1.004423 6 N py
154 -0.990343 6 N pz 158 0.891515 6 N pz
183 0.798881 7 N pz 27 0.793354 1 C dyy
159 0.776917 6 N s 150 0.756998 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.140060D+00
MO Center= 1.3D-01, 3.0D-01, -6.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.504329 3 N s 98 -2.649131 4 C px
155 2.457472 6 N s 12 -2.412518 1 C py
157 2.097236 6 N py 159 2.031985 6 N s
126 -2.018742 5 O s 156 -2.025944 6 N px
69 1.925883 3 N px 99 1.876571 4 C py
Vector 180 Occ=0.000000D+00 E= 4.184357D+00
MO Center= -7.7D-01, -1.5D+00, 1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.840222 4 C s 72 -2.529824 3 N s
184 1.624285 7 N s 99 -1.472761 4 C py
101 1.456766 4 C s 206 -1.417849 8 H s
157 1.227738 6 N py 225 -1.207720 10 H s
215 -1.166253 9 H s 111 -1.145636 4 C dxx
Vector 181 Occ=0.000000D+00 E= 4.238253D+00
MO Center= -6.9D-01, -7.6D-01, 6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.732207 3 N s 27 -2.327234 1 C dyy
10 -2.181000 1 C s 184 2.116428 7 N s
155 2.080425 6 N s 12 -2.017718 1 C py
69 1.983503 3 N px 159 -1.822810 6 N s
101 1.519394 4 C s 111 -1.447257 4 C dxx
Vector 182 Occ=0.000000D+00 E= 4.239895D+00
MO Center= 1.6D-01, 2.4D-01, -1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.878514 6 N s 68 3.324429 3 N s
99 3.142984 4 C py 114 -2.551429 4 C dyy
156 -2.257185 6 N px 70 2.156710 3 N py
95 1.833948 4 C py 226 1.777232 10 H s
97 -1.670356 4 C s 10 1.456433 1 C s
Vector 183 Occ=0.000000D+00 E= 4.311603D+00
MO Center= 5.8D-01, 6.4D-01, -1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.426250 4 C s 68 -4.800008 3 N s
69 -3.347444 3 N px 156 3.337941 6 N px
155 -2.660590 6 N s 99 -2.473932 4 C py
114 2.418599 4 C dyy 10 2.146947 1 C s
112 -2.147015 4 C dxy 159 -1.543837 6 N s
Vector 184 Occ=0.000000D+00 E= 4.871017D+00
MO Center= 2.3D-01, 4.4D-02, 1.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.604877 7 N s 80 1.292672 3 N dyz
167 1.025530 6 N dyz 86 -0.881098 3 N dyz
11 -0.871093 1 C px 173 -0.844540 6 N dyz
196 0.777880 7 N dyz 202 -0.698628 7 N dyz
70 0.656451 3 N py 185 -0.616732 7 N px
Vector 185 Occ=0.000000D+00 E= 4.905261D+00
MO Center= 1.1D+00, -5.6D-02, 2.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.265320 1 C s 10 -1.214880 1 C s
165 1.209234 6 N dxz 184 -1.159354 7 N s
24 0.988270 1 C dxx 194 0.956369 7 N dxz
97 -0.887718 4 C s 68 0.863207 3 N s
171 -0.865208 6 N dxz 196 0.845096 7 N dyz
Vector 186 Occ=0.000000D+00 E= 4.913429D+00
MO Center= 8.9D-01, -3.2D-01, 6.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.163919 1 C s 184 -3.060183 7 N s
24 2.331566 1 C dxx 27 2.155124 1 C dyy
181 1.870280 7 N px 185 1.838547 7 N px
10 -1.742848 1 C s 198 -1.549523 7 N dxx
43 1.491847 2 O s 7 1.429110 1 C px
Vector 187 Occ=0.000000D+00 E= 4.949965D+00
MO Center= 2.8D-01, -1.9D-01, 1.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.069966 1 C s 184 -2.520957 7 N s
97 -2.389607 4 C s 155 1.764985 6 N s
93 1.443403 4 C s 66 -1.311353 3 N py
83 -1.226650 3 N dxy 95 -1.181319 4 C py
6 -0.991268 1 C s 196 0.922472 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.960393D+00
MO Center= 8.6D-01, -4.7D-01, 7.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.672125 1 C s 97 -1.556284 4 C s
184 -1.367984 7 N s 155 1.335177 6 N s
196 -1.217492 7 N dyz 194 1.144290 7 N dxz
200 -0.847165 7 N dxz 202 0.827643 7 N dyz
6 -0.677841 1 C s 93 0.658311 4 C s
Vector 189 Occ=0.000000D+00 E= 5.003547D+00
MO Center= 2.6D-01, 3.7D-01, 1.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.410170 4 C s 184 1.264947 7 N s
167 1.246157 6 N dyz 155 -1.131424 6 N s
80 -1.113042 3 N dyz 70 -1.044387 3 N py
173 -1.032796 6 N dyz 86 1.017242 3 N dyz
10 -0.996977 1 C s 68 -0.987476 3 N s
Vector 190 Occ=0.000000D+00 E= 5.050969D+00
MO Center= -6.1D-01, -6.4D-02, 6.5D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.724225 7 N s 68 1.883861 3 N s
78 1.623616 3 N dxz 84 -1.507516 3 N dxz
69 1.454913 3 N px 10 -1.242535 1 C s
157 0.859010 6 N py 12 -0.837676 1 C py
27 -0.722853 1 C dyy 186 0.617379 7 N py
Vector 191 Occ=0.000000D+00 E= 5.074957D+00
MO Center= 6.5D-01, 5.6D-02, 6.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.185918 6 N dxz 171 1.184030 6 N dxz
184 -1.171573 7 N s 97 1.118978 4 C s
194 1.101227 7 N dxz 200 -1.074282 7 N dxz
10 0.892935 1 C s 26 -0.796005 1 C dxz
68 -0.796141 3 N s 80 -0.721421 3 N dyz
Vector 192 Occ=0.000000D+00 E= 5.089906D+00
MO Center= 1.2D-01, 4.6D-01, 4.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.821740 3 N s 184 2.791012 7 N s
97 -2.398728 4 C s 157 2.099539 6 N py
188 -2.094430 7 N s 159 1.859391 6 N s
186 1.695578 7 N py 10 -1.565452 1 C s
126 1.559698 5 O s 155 -1.334457 6 N s
Vector 193 Occ=0.000000D+00 E= 5.110965D+00
MO Center= 1.5D-01, -4.6D-01, -1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.648493 3 N s 184 2.115982 7 N s
10 -2.084058 1 C s 155 1.974053 6 N s
188 1.768302 7 N s 159 -1.475715 6 N s
185 -1.467794 7 N px 97 -1.434805 4 C s
215 -1.240776 9 H s 25 -1.061406 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.129960D+00
MO Center= -2.5D-01, -4.4D-01, -2.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.465864 3 N s 69 1.625623 3 N px
184 -1.559738 7 N s 99 1.482554 4 C py
215 1.439002 9 H s 64 -1.305494 3 N s
82 -1.259395 3 N dxx 155 -1.187843 6 N s
6 -1.039774 1 C s 98 0.946759 4 C px
Vector 195 Occ=0.000000D+00 E= 5.141877D+00
MO Center= 5.5D-01, -7.8D-02, 6.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.311895 6 N s 170 -2.039156 6 N dxy
157 1.582644 6 N py 156 -1.541609 6 N px
93 -1.509560 4 C s 126 1.412865 5 O s
14 -1.377238 1 C s 98 -1.342833 4 C px
101 1.255026 4 C s 186 1.220007 7 N py
Vector 196 Occ=0.000000D+00 E= 5.207035D+00
MO Center= -4.1D-01, 2.1D+00, -2.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.492056 5 O pz 121 -1.205789 5 O pz
129 -0.873457 5 O pz 10 0.656540 1 C s
133 0.503861 5 O pz 84 -0.485446 3 N dxz
171 0.478954 6 N dxz 104 -0.469590 4 C pz
78 0.425627 3 N dxz 165 -0.376036 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.236944D+00
MO Center= -1.4D-01, 1.4D-01, 1.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.841094 7 N s 83 -2.724063 3 N dxy
99 -2.120135 4 C py 126 1.906191 5 O s
170 -1.862951 6 N dxy 77 1.572783 3 N dxy
12 -1.524015 1 C py 157 1.369132 6 N py
185 -1.264192 7 N px 43 -1.244851 2 O s
Vector 198 Occ=0.000000D+00 E= 5.277011D+00
MO Center= 6.8D-01, -1.3D-01, 1.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.877878 6 N s 184 -5.322300 7 N s
159 -3.286718 6 N s 186 -2.602714 7 N py
188 2.416653 7 N s 12 2.211840 1 C py
39 1.784488 2 O s 199 1.617354 7 N dxy
190 1.467221 7 N py 99 1.383985 4 C py
Vector 199 Occ=0.000000D+00 E= 5.300477D+00
MO Center= -6.9D-02, -3.1D-01, -1.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.089258 7 N s 155 -3.485111 6 N s
126 1.558197 5 O s 98 1.406401 4 C px
185 -1.368477 7 N px 159 -1.341779 6 N s
188 1.321892 7 N s 99 -1.250643 4 C py
156 1.227589 6 N px 68 1.186958 3 N s
Vector 200 Occ=0.000000D+00 E= 5.318651D+00
MO Center= 8.2D-01, -1.6D-02, 6.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.078694 7 N s 101 2.039227 4 C s
11 -1.821059 1 C px 97 1.732958 4 C s
14 -1.580808 1 C s 93 -1.490168 4 C s
99 1.449808 4 C py 159 -1.447213 6 N s
170 -1.287924 6 N dxy 155 1.232216 6 N s
Vector 201 Occ=0.000000D+00 E= 5.391161D+00
MO Center= -2.1D-01, 1.0D+00, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.438715 7 N s 10 2.249080 1 C s
159 1.899270 6 N s 14 1.704570 1 C s
11 1.444574 1 C px 70 -1.337945 3 N py
101 -1.316060 4 C s 98 -1.243725 4 C px
97 -1.152370 4 C s 184 -1.123602 7 N s
Vector 202 Occ=0.000000D+00 E= 5.592514D+00
MO Center= 9.1D-01, -4.5D-01, 1.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.115418 7 N s 155 -3.476068 6 N s
159 3.105911 6 N s 188 -2.885064 7 N s
25 2.199700 1 C dxy 101 -2.084678 4 C s
180 -1.988155 7 N s 97 -1.961220 4 C s
203 -1.552729 7 N dzz 14 1.543350 1 C s
Vector 203 Occ=0.000000D+00 E= 5.729389D+00
MO Center= 2.0D-01, 1.6D-01, 1.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.677616 9 H s 72 2.468123 3 N s
112 -2.015965 4 C dxy 152 1.748302 6 N px
10 -1.700921 1 C s 184 1.615943 7 N s
159 -1.599073 6 N s 225 -1.560648 10 H s
69 1.493923 3 N px 65 1.431265 3 N px
Vector 204 Occ=0.000000D+00 E= 5.795632D+00
MO Center= -8.4D-02, 5.4D-02, -2.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.968174 7 N s 159 -2.482654 6 N s
98 1.820431 4 C px 114 -1.784266 4 C dyy
97 1.630218 4 C s 126 1.616861 5 O s
170 1.560361 6 N dxy 225 -1.545531 10 H s
112 -1.530075 4 C dxy 156 1.521520 6 N px
Vector 205 Occ=0.000000D+00 E= 5.827281D+00
MO Center= 4.3D-02, -1.3D+00, 3.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.836904 7 N s 27 -1.299318 1 C dyy
11 -1.207533 1 C px 159 -1.177200 6 N s
205 -1.176975 8 H s 12 -1.138116 1 C py
25 -1.103894 1 C dxy 153 1.029812 6 N py
36 -0.979675 2 O px 38 0.922524 2 O pz
Vector 206 Occ=0.000000D+00 E= 5.901102D+00
MO Center= -1.7D-01, -1.3D-01, -9.8D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.471863 6 N s 112 2.279952 4 C dxy
184 -2.113328 7 N s 11 1.541633 1 C px
7 1.493203 1 C px 27 -1.359104 1 C dyy
25 1.351263 1 C dxy 188 -1.300015 7 N s
82 1.259078 3 N dxx 114 -1.212669 4 C dyy
Vector 207 Occ=0.000000D+00 E= 5.984614D+00
MO Center= 2.6D-01, 3.8D-01, 2.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.687474 3 N s 225 3.221623 10 H s
155 -2.830817 6 N s 215 -2.773096 9 H s
170 -2.378961 6 N dxy 82 1.718825 3 N dxx
159 1.570713 6 N s 156 -1.541119 6 N px
226 1.503545 10 H s 160 -1.453740 6 N px
Vector 208 Occ=0.000000D+00 E= 6.253965D+00
MO Center= -2.9D-01, -1.7D+00, -2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.276383 3 N s 155 1.996436 6 N s
27 -1.847694 1 C dyy 37 1.544109 2 O py
8 1.516633 1 C py 25 -1.289543 1 C dxy
36 1.266255 2 O px 7 1.098529 1 C px
170 1.070616 6 N dxy 114 -0.964989 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.603146D+00
MO Center= -3.6D-01, 1.8D+00, -2.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.361422 4 C dyy 95 2.845516 4 C py
124 2.365199 5 O py 112 -2.251331 4 C dxy
93 2.192390 4 C s 126 -1.750131 5 O s
143 -1.672756 5 O dyy 155 -1.524067 6 N s
128 1.484502 5 O py 159 1.283835 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843623D+00
MO Center= -4.8D-01, 2.3D+00, -3.1D-02, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.873785 5 O dxz 142 -0.980983 5 O dxz
138 0.582394 5 O dyz 113 0.503658 4 C dxz
144 -0.305013 5 O dyz 86 0.230081 3 N dyz
171 0.170292 6 N dxz 173 -0.167883 6 N dyz
158 -0.148829 6 N pz 115 0.142369 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.904642D+00
MO Center= -4.8D-01, 1.7D+00, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.209565 4 C dyy 112 1.161616 4 C dxy
126 1.017560 5 O s 139 -0.854032 5 O dzz
134 0.840201 5 O dxx 95 -0.826913 4 C py
188 0.813179 7 N s 159 -0.804865 6 N s
99 -0.785676 4 C py 93 -0.662301 4 C s
Vector 212 Occ=0.000000D+00 E= 6.925239D+00
MO Center= -4.7D-01, -1.7D+00, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.015585 1 C dxy 47 -0.870489 2 O dxx
52 0.869855 2 O dzz 24 -0.763179 1 C dxx
58 -0.631797 2 O dzz 85 0.590579 3 N dyy
27 0.586920 1 C dyy 70 -0.547936 3 N py
12 -0.536736 1 C py 48 0.505072 2 O dxy
Vector 213 Occ=0.000000D+00 E= 6.977561D+00
MO Center= -4.8D-01, -2.2D+00, -7.4D-02, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.938535 2 O dyz 184 -1.649614 7 N s
57 -1.354178 2 O dyz 68 0.878396 3 N s
11 0.820472 1 C px 28 -0.642990 1 C dyz
39 -0.543150 2 O s 42 -0.542169 2 O pz
97 -0.508912 4 C s 27 0.478130 1 C dyy
Vector 214 Occ=0.000000D+00 E= 7.086808D+00
MO Center= -4.8D-01, 2.2D+00, -3.2D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.910433 5 O dyz 144 -1.424234 5 O dyz
115 -1.000615 4 C dyz 136 -0.581855 5 O dxz
129 0.540445 5 O pz 142 0.435289 5 O dxz
113 0.347449 4 C dxz 84 -0.292378 3 N dxz
171 0.255611 6 N dxz 51 0.246109 2 O dyz
Vector 215 Occ=0.000000D+00 E= 7.127560D+00
MO Center= -4.8D-01, -2.2D+00, -6.9D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.100859 2 O s 25 -1.763965 1 C dxy
49 1.439064 2 O dxz 205 -1.345031 8 H s
24 -1.147894 1 C dxx 40 -1.128130 2 O px
48 1.061290 2 O dxy 55 -1.048344 2 O dxz
41 0.962208 2 O py 54 -0.907252 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.273773D+00
MO Center= -4.8D-01, -4.6D-01, -4.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.543031 2 O s 126 3.336559 5 O s
114 -1.615848 4 C dyy 128 -1.565008 5 O py
27 -1.521085 1 C dyy 159 -1.392737 6 N s
48 -1.268577 2 O dxy 54 1.265164 2 O dxy
6 -1.216330 1 C s 41 1.217184 2 O py
Vector 217 Occ=0.000000D+00 E= 7.307465D+00
MO Center= -4.8D-01, 2.3D+00, -3.1D-02, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.397766 4 C dxy 135 -1.705203 5 O dxy
141 1.635872 5 O dxy 184 -1.089710 7 N s
127 -1.055926 5 O px 159 0.956809 6 N s
114 0.855745 4 C dyy 111 -0.696638 4 C dxx
64 -0.672487 3 N s 151 0.622235 6 N s
Vector 218 Occ=0.000000D+00 E= 7.365877D+00
MO Center= -4.9D-01, 1.1D-01, -3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.664819 5 O s 39 -4.532590 2 O s
99 -2.797829 4 C py 128 -2.349721 5 O py
184 2.244283 7 N s 114 -2.198714 4 C dyy
12 -1.877472 1 C py 159 -1.793489 6 N s
111 -1.667374 4 C dxx 101 1.575815 4 C s
Vector 219 Occ=0.000000D+00 E= 7.422288D+00
MO Center= -4.9D-01, -1.9D+00, -7.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.144374 5 O s 39 3.008059 2 O s
12 2.672564 1 C py 41 2.290448 2 O py
27 -1.538657 1 C dyy 99 1.466205 4 C py
114 1.439448 4 C dyy 6 -1.343039 1 C s
40 1.346096 2 O px 128 1.311096 5 O py
Vector 220 Occ=0.000000D+00 E= 8.782772D+00
MO Center= -6.1D-02, -8.5D-01, -8.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.028640 1 C s 6 5.519790 1 C s
97 3.416659 4 C s 18 -3.084547 1 C dxx
23 -3.087820 1 C dzz 21 -3.055175 1 C dyy
27 -3.020596 1 C dyy 24 -2.969769 1 C dxx
29 -2.903250 1 C dzz 72 -2.103291 3 N s
Vector 221 Occ=0.000000D+00 E= 8.872632D+00
MO Center= -1.3D-01, 1.1D+00, -6.2D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.045676 4 C s 93 5.450173 4 C s
159 -3.802585 6 N s 114 -3.203532 4 C dyy
188 3.195929 7 N s 108 -3.058283 4 C dyy
110 -3.021219 4 C dzz 105 -2.994445 4 C dxx
116 -2.846585 4 C dzz 111 -2.815950 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273115D+01
MO Center= 1.1D+00, -1.1D-01, 1.5D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.018425 7 N s 155 -6.014072 6 N s
188 -5.032018 7 N s 180 4.779649 7 N s
159 4.418701 6 N s 151 -3.927096 6 N s
14 2.760173 1 C s 101 -2.485344 4 C s
192 -2.440018 7 N dxx 197 -2.449369 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.280099D+01
MO Center= -8.8D-01, 2.9D-02, 1.6D-02, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.720699 3 N s 64 6.455377 3 N s
81 -3.269146 3 N dzz 79 -3.228360 3 N dyy
76 -3.203379 3 N dxx 82 -2.988390 3 N dxx
85 -2.919033 3 N dyy 87 -2.807284 3 N dzz
72 -1.948781 3 N s 60 -1.882943 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287283D+01
MO Center= 1.2D+00, 7.7D-02, 1.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.209363 6 N s 155 4.987806 6 N s
180 4.733223 7 N s 184 4.064256 7 N s
166 -2.517734 6 N dyy 168 -2.475327 6 N dzz
163 -2.436153 6 N dxx 195 -2.193640 7 N dyy
172 -2.146194 6 N dyy 197 -2.118812 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.766844D+01
MO Center= -4.8D-01, -1.8D+00, -7.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.297748 2 O s 39 6.138330 2 O s
50 -3.165020 2 O dyy 47 -3.148097 2 O dxx
52 -3.157589 2 O dzz 53 -2.647013 2 O dxx
56 -2.645240 2 O dyy 58 -2.637997 2 O dzz
122 2.513444 5 O s 43 -2.356419 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777908D+01
MO Center= -4.9D-01, 1.9D+00, -3.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.963631 5 O s 122 7.059724 5 O s
137 -3.169746 5 O dyy 134 -3.151388 5 O dxx
139 -3.157081 5 O dzz 39 -2.834469 2 O s
99 -2.810272 4 C py 140 -2.792808 5 O dxx
145 -2.789456 5 O dzz 143 -2.653779 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.576859D+01
MO Center= -1.1D-01, 8.4D-01, -3.7D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.509087 4 C s 93 4.756586 4 C s
159 -4.534491 6 N s 89 -4.223043 4 C s
188 3.945221 7 N s 10 -3.697215 1 C s
111 -3.155293 4 C dxx 114 -3.142457 4 C dyy
116 -3.123498 4 C dzz 110 -2.664811 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.582108D+01
MO Center= -6.6D-02, -6.9D-01, -7.3D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.945219 1 C s 97 5.657219 4 C s
6 4.869769 1 C s 2 -4.231702 1 C s
29 -3.143773 1 C dzz 27 -2.990693 1 C dyy
24 -2.945957 1 C dxx 23 -2.669481 1 C dzz
72 -2.591748 3 N s 18 -2.567872 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.022142D+01
MO Center= 8.1D-01, -2.7D-01, 1.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.630248 7 N s 180 4.142227 7 N s
188 -3.599479 7 N s 176 -3.426060 7 N s
68 3.222606 3 N s 155 3.052313 6 N s
151 2.676387 6 N s 147 -2.133382 6 N s
201 -2.110529 7 N dyy 203 -2.054114 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.119801D+01
MO Center= 8.6D-01, 3.4D-02, 1.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.138333 7 N s 155 6.970940 6 N s
188 5.659304 7 N s 159 -4.859649 6 N s
68 4.068618 3 N s 147 -3.079268 6 N s
101 3.048884 4 C s 151 2.962679 6 N s
180 -2.918080 7 N s 14 -2.810569 1 C s
Vector 231 Occ=0.000000D+00 E= 5.128151D+01
MO Center= -2.7D-01, 2.3D-01, 1.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.956311 3 N s 155 -4.590078 6 N s
64 4.052338 3 N s 60 -3.747643 3 N s
159 3.275750 6 N s 82 -2.782822 3 N dxx
72 -2.734671 3 N s 151 -2.734151 6 N s
85 -2.616389 3 N dyy 147 2.489551 6 N s
Vector 232 Occ=0.000000D+00 E= 6.704036D+01
MO Center= -4.9D-01, 1.4D-01, -5.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.347714 5 O s 39 4.025834 2 O s
122 3.711100 5 O s 35 3.662137 2 O s
118 -3.149428 5 O s 31 -2.987702 2 O s
117 1.971516 5 O s 30 1.868489 2 O s
145 -1.852794 5 O dzz 43 -1.842533 2 O s
Vector 233 Occ=0.000000D+00 E= 6.737249D+01
MO Center= -4.9D-01, -1.1D-01, -5.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.146696 5 O s 39 -5.357298 2 O s
35 -3.724249 2 O s 122 3.383395 5 O s
31 3.174097 2 O s 118 -3.001695 5 O s
184 2.637426 7 N s 99 -2.470685 4 C py
155 -2.280811 6 N s 30 -1.977065 2 O s
center of mass
--------------
x = 0.01541836 y = 0.02235087 z = -0.01683072
moments of inertia (a.u.)
------------------
804.225084443441 -9.801107504069 -3.172730640243
-9.801107504069 237.244540140378 -1.254283839781
-3.172730640243 -1.254283839781 1038.745379605497
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.784250 -0.235301 -0.235301 -0.313648
1 0 1 0 -0.924403 -0.470222 -0.470222 0.016041
1 0 0 1 0.280319 0.404360 0.404360 -0.528400
2 2 0 0 -23.718690 -78.892338 -78.892338 134.065987
2 1 1 0 7.989719 -3.216053 -3.216053 14.421825
2 1 0 1 -0.686658 -0.888476 -0.888476 1.090294
2 0 2 0 -36.459441 -225.572755 -225.572755 414.686069
2 0 1 1 -1.837050 -0.152504 -0.152504 -1.532043
2 0 0 2 -29.567827 -15.378286 -15.378286 1.188745
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.109917 -1.978096 -0.016688 0.000269 -0.003445 -0.001024
2 O -0.921682 -4.369814 -0.137188 -0.000114 0.000028 0.001350
3 N -1.713809 0.071602 0.021481 0.000188 0.002361 0.000275
4 C -0.229458 2.264430 -0.008972 -0.001934 0.000965 0.000333
5 O -0.919586 4.434575 -0.058555 0.000943 -0.001506 -0.000247
6 N 2.154463 1.270441 0.027500 0.001584 -0.000560 0.000168
7 N 2.221801 -1.338660 0.028406 -0.000676 0.001332 -0.000477
8 H -2.360604 -4.611062 0.943645 -0.000016 0.000037 -0.000672
9 H -3.580828 0.084783 -0.321259 0.000012 -0.000021 0.000080
10 H 3.756986 2.282544 0.027414 -0.000256 0.000808 0.000214
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 13.94 |
----------------------------------------
| WALL | 0.01 | 13.95 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 4 -392.70079900 -5.0D-05 0.00172 0.00046 0.01842 0.06321 433.3
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 1.33808 -0.00005
2 Stretch 1 3 1.37741 0.00155
3 Stretch 1 7 1.27967 0.00036
4 Stretch 2 8 0.96085 -0.00039
5 Stretch 3 4 1.40134 -0.00055
6 Stretch 3 9 1.00452 -0.00003
7 Stretch 4 5 1.20535 -0.00172
8 Stretch 4 6 1.36692 0.00061
9 Stretch 6 7 1.38114 0.00015
10 Stretch 6 10 1.00299 0.00022
11 Bend 1 2 8 110.59237 0.00014
12 Bend 1 3 4 107.84888 0.00018
13 Bend 1 3 9 127.50766 -0.00011
14 Bend 1 7 6 103.85418 0.00042
15 Bend 2 1 3 123.21043 0.00035
16 Bend 2 1 7 124.09370 0.00055
17 Bend 3 1 7 112.68405 -0.00090
18 Bend 3 4 5 128.26884 0.00009
19 Bend 3 4 6 101.44915 0.00035
20 Bend 4 3 9 122.92023 -0.00005
21 Bend 4 6 7 114.11014 -0.00005
22 Bend 4 6 10 125.08676 -0.00038
23 Bend 5 4 6 130.28190 -0.00044
24 Bend 7 6 10 120.79679 0.00043
25 Torsion 1 3 4 5 177.83608 -0.00004
26 Torsion 1 3 4 6 -2.05394 -0.00004
27 Torsion 1 7 6 4 0.22800 -0.00006
28 Torsion 1 7 6 10 -178.90341 -0.00004
29 Torsion 2 1 3 4 -176.32236 -0.00016
30 Torsion 2 1 3 9 -11.10621 -0.00011
31 Torsion 2 1 7 6 177.14073 0.00021
32 Torsion 3 1 2 8 -41.66869 0.00031
33 Torsion 3 1 7 6 -1.64164 0.00006
34 Torsion 3 4 6 7 1.17650 0.00008
35 Torsion 3 4 6 10 -179.73530 0.00007
36 Torsion 4 3 1 7 2.47244 -0.00001
37 Torsion 5 4 3 9 11.79006 -0.00008
38 Torsion 5 4 6 7 -178.71031 0.00008
39 Torsion 5 4 6 10 0.37788 0.00007
40 Torsion 6 4 3 9 -168.09996 -0.00008
41 Torsion 7 1 2 8 139.67410 0.00016
42 Torsion 7 1 3 9 167.68859 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 434.6
Time prior to 1st pass: 434.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.6999256531 -6.95D+02 3.26D-04 6.36D-03 441.5
d= 0,ls=0.0,diis 2 -392.7008209309 -8.95D-04 7.55D-05 1.74D-04 448.3
d= 0,ls=0.0,diis 3 -392.7008576015 -3.67D-05 1.90D-05 3.18D-05 455.3
d= 0,ls=0.0,diis 4 -392.7008604846 -2.88D-06 9.97D-06 1.11D-05 462.0
d= 0,ls=0.0,diis 5 -392.7008617124 -1.23D-06 2.95D-06 5.89D-07 468.8
d= 0,ls=0.0,diis 6 -392.7008617782 -6.58D-08 1.26D-06 1.06D-07 475.8
Total DFT energy = -392.700861778206
One electron energy = -1133.754982665350
Coulomb energy = 488.530438007191
Exchange-Corr. energy = -49.818639356240
Nuclear repulsion energy = 302.342322236193
Numeric. integr. density = 51.999999599180
Total iterative time = 41.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970095D+01
MO Center= -5.0D-01, -2.3D+00, -9.2D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553966 2 O s 31 0.464503 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960461D+01
MO Center= -4.8D-01, 2.4D+00, -3.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553953 5 O s 118 0.464625 5 O s
126 0.029074 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482534D+01
MO Center= 1.1D+00, 6.7D-01, 2.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560353 6 N s 147 0.458805 6 N s
155 0.039066 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482205D+01
MO Center= -9.1D-01, 4.2D-02, 5.1D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560343 3 N s 60 0.458807 3 N s
68 0.038228 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479514D+01
MO Center= 1.2D+00, -7.1D-01, 1.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560362 7 N s 176 0.458777 7 N s
184 0.041361 7 N s 188 -0.030807 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069363D+01
MO Center= -6.5D-02, -1.0D+00, -2.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566478 1 C s 2 0.453240 1 C s
10 0.067609 1 C s 6 0.028044 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069243D+01
MO Center= -1.2D-01, 1.2D+00, -2.7D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566486 4 C s 89 0.453285 4 C s
97 0.068761 4 C s 93 0.026681 4 C s
Vector 8 Occ=2.000000D+00 E=-1.256470D+00
MO Center= -2.5D-01, -1.3D+00, 7.4D-05, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.387438 2 O s 39 0.239367 2 O s
6 0.209519 1 C s 64 0.163615 3 N s
180 0.150337 7 N s 151 0.142584 6 N s
31 -0.132517 2 O s 93 0.105404 4 C s
10 0.094425 1 C s 2 -0.087516 1 C s
Vector 9 Occ=2.000000D+00 E=-1.210328D+00
MO Center= -9.4D-02, 2.7D-03, 8.9D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.295181 2 O s 122 -0.225021 5 O s
151 -0.222862 6 N s 39 0.215657 2 O s
93 -0.203594 4 C s 126 -0.173433 5 O s
64 -0.148888 3 N s 180 -0.123596 7 N s
31 -0.101090 2 O s 97 -0.095676 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150442D+00
MO Center= -3.5D-02, 1.1D+00, -9.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.393870 5 O s 126 0.262250 5 O s
180 -0.203290 7 N s 151 -0.168233 6 N s
118 -0.135598 5 O s 35 0.125631 2 O s
93 0.114911 4 C s 95 0.109482 4 C py
91 0.093129 4 C py 6 -0.087607 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047383D+00
MO Center= -2.7D-01, 8.5D-02, -1.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425306 3 N s 151 -0.228091 6 N s
68 0.177902 3 N s 180 -0.171707 7 N s
60 -0.145892 3 N s 155 -0.124721 6 N s
59 -0.093989 3 N s 184 -0.085694 7 N s
147 0.080657 6 N s 122 -0.079765 5 O s
Vector 12 Occ=2.000000D+00 E=-9.442356D-01
MO Center= 6.2D-01, -1.3D-02, 9.1D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301815 6 N s 180 -0.290790 7 N s
6 -0.221652 1 C s 155 0.148178 6 N s
122 -0.137005 5 O s 93 0.134066 4 C s
184 -0.125831 7 N s 147 -0.101936 6 N s
176 0.097687 7 N s 181 0.097245 7 N px
Vector 13 Occ=2.000000D+00 E=-7.666646D-01
MO Center= 1.2D-01, 3.5D-01, -1.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.270565 4 C s 152 -0.199487 6 N px
65 0.167474 3 N px 215 -0.147463 9 H s
148 -0.136720 6 N px 225 -0.134101 10 H s
61 0.116795 3 N px 64 -0.112594 3 N s
214 -0.106339 9 H s 68 -0.104111 3 N s
Vector 14 Occ=2.000000D+00 E=-7.509275D-01
MO Center= -2.0D-01, -9.3D-01, 1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.271176 1 C s 37 0.178281 2 O py
180 -0.170370 7 N s 66 -0.139415 3 N py
153 0.136154 6 N py 36 0.126565 2 O px
33 0.120481 2 O py 205 -0.120504 8 H s
41 0.116817 2 O py 94 0.106265 4 C px
Vector 15 Occ=2.000000D+00 E=-6.970621D-01
MO Center= -5.3D-01, -6.5D-01, -7.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.203533 3 N py 8 -0.181844 1 C py
36 0.168183 2 O px 93 0.136114 4 C s
62 0.134066 3 N py 65 -0.126728 3 N px
4 -0.120675 1 C py 70 0.117004 3 N py
7 0.116373 1 C px 205 -0.114332 8 H s
Vector 16 Occ=2.000000D+00 E=-6.189477D-01
MO Center= 7.5D-02, -3.9D-01, 8.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.181681 6 N py 182 -0.160809 7 N py
65 -0.142904 3 N px 7 0.137636 1 C px
38 0.136549 2 O pz 149 0.118993 6 N py
94 0.117967 4 C px 215 0.115110 9 H s
181 -0.112981 7 N px 178 -0.107084 7 N py
Vector 17 Occ=2.000000D+00 E=-6.022506D-01
MO Center= 5.2D-02, 1.9D-01, 1.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.173025 6 N px 94 -0.148993 4 C px
65 0.135244 3 N px 215 -0.134780 9 H s
67 0.130531 3 N pz 225 0.125867 10 H s
9 0.123569 1 C pz 148 0.116400 6 N px
38 0.099806 2 O pz 90 -0.099574 4 C px
Vector 18 Occ=2.000000D+00 E=-5.835084D-01
MO Center= 3.9D-01, -2.1D-02, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.162711 6 N px 225 0.162438 10 H s
37 -0.135184 2 O py 153 0.133384 6 N py
65 0.122338 3 N px 8 0.117346 1 C py
148 0.109915 6 N px 224 0.108387 10 H s
96 -0.104801 4 C pz 182 -0.104356 7 N py
Vector 19 Occ=2.000000D+00 E=-5.435975D-01
MO Center= -3.3D-01, 1.2D-01, -5.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.222562 5 O s 124 0.206319 5 O py
39 0.188520 2 O s 93 -0.174025 4 C s
122 0.172860 5 O s 37 -0.171081 2 O py
38 -0.144894 2 O pz 120 0.145349 5 O py
41 -0.137186 2 O py 35 0.134870 2 O s
Vector 20 Occ=2.000000D+00 E=-5.251550D-01
MO Center= -4.0D-01, 6.6D-01, -9.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.218661 5 O py 126 0.217927 5 O s
38 0.196102 2 O pz 122 0.174154 5 O s
95 -0.169528 4 C py 42 0.154709 2 O pz
120 0.155219 5 O py 128 0.141132 5 O py
34 0.132441 2 O pz 39 -0.124722 2 O s
Vector 21 Occ=2.000000D+00 E=-4.789100D-01
MO Center= -3.1D-01, -1.1D+00, -1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.275145 2 O px 40 0.233165 2 O px
32 0.185686 2 O px 37 -0.165656 2 O py
41 -0.158743 2 O py 125 -0.115927 5 O pz
33 -0.112596 2 O py 96 -0.109108 4 C pz
9 0.107534 1 C pz 38 0.107385 2 O pz
Vector 22 Occ=2.000000D+00 E=-4.334995D-01
MO Center= 2.1D-01, 2.8D-01, -1.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.226850 5 O pz 183 -0.213557 7 N pz
129 0.192524 5 O pz 187 -0.173764 7 N pz
154 -0.170330 6 N pz 121 0.151856 5 O pz
38 0.148753 2 O pz 158 -0.142803 6 N pz
179 -0.137954 7 N pz 42 0.130401 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.241037D-01
MO Center= 8.7D-01, -1.5D-01, -6.5D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.268562 7 N px 180 0.252968 7 N s
185 0.228768 7 N px 184 0.214487 7 N s
177 0.188147 7 N px 123 0.145227 5 O px
182 -0.141810 7 N py 6 -0.137141 1 C s
151 -0.126739 6 N s 127 0.123772 5 O px
Vector 24 Occ=2.000000D+00 E=-3.996459D-01
MO Center= -3.4D-01, 2.2D-02, 1.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.317674 3 N pz 71 0.289990 3 N pz
63 0.205142 3 N pz 154 -0.193528 6 N pz
158 -0.175914 6 N pz 38 -0.139102 2 O pz
150 -0.124171 6 N pz 42 -0.119714 2 O pz
125 -0.117551 5 O pz 129 -0.101470 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.567663D-01
MO Center= -1.3D-01, 1.4D+00, -1.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.349757 5 O px 127 0.318184 5 O px
119 0.237063 5 O px 184 -0.177299 7 N s
66 0.137822 3 N py 112 0.132641 4 C dxy
159 -0.132347 6 N s 181 -0.114654 7 N px
182 0.102754 7 N py 152 0.100770 6 N px
Vector 26 Occ=2.000000D+00 E=-2.950351D-01
MO Center= 3.5D-01, 3.3D-01, 1.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.244605 6 N pz 154 -0.237289 6 N pz
125 0.222417 5 O pz 183 0.220181 7 N pz
187 0.214146 7 N pz 129 0.206445 5 O pz
9 0.182107 1 C pz 13 0.164765 1 C pz
150 -0.154674 6 N pz 121 0.149367 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.402704D-02
MO Center= -2.2D+00, -1.9D+00, 6.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.433962 8 H s 188 -1.268955 7 N s
217 1.084722 9 H s 101 -0.756981 4 C s
16 0.751192 1 C py 15 0.510912 1 C px
206 0.349875 8 H s 72 -0.325308 3 N s
103 0.289963 4 C py 161 -0.280614 6 N py
Vector 28 Occ=0.000000D+00 E= 6.386540D-03
MO Center= 1.0D+00, 6.9D-01, -5.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.927074 10 H s 188 -1.396559 7 N s
207 -1.208710 8 H s 217 1.050348 9 H s
14 0.986450 1 C s 160 -0.979525 6 N px
72 -0.957109 3 N s 161 -0.807767 6 N py
226 0.691719 10 H s 101 -0.551266 4 C s
Vector 29 Occ=0.000000D+00 E= 1.336053D-02
MO Center= -6.9D-01, -6.7D-02, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.635076 9 H s 227 -1.688287 10 H s
14 -1.622853 1 C s 73 1.544299 3 N px
188 1.409278 7 N s 160 1.208434 6 N px
207 -1.116497 8 H s 216 0.807509 9 H s
10 -0.751698 1 C s 102 0.714779 4 C px
Vector 30 Occ=0.000000D+00 E= 3.932988D-02
MO Center= -4.1D-01, -5.2D-01, 1.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.294583 1 C s 16 2.229863 1 C py
17 1.428552 1 C pz 72 -1.296545 3 N s
159 1.024275 6 N s 101 -0.995092 4 C s
103 0.997712 4 C py 73 -0.976510 3 N px
97 0.966006 4 C s 104 0.920583 4 C pz
Vector 31 Occ=0.000000D+00 E= 4.513385D-02
MO Center= 2.0D-01, -4.9D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.507577 1 C s 101 4.827009 4 C s
72 -2.979111 3 N s 188 -2.131379 7 N s
159 -2.083261 6 N s 10 1.849775 1 C s
227 -1.474220 10 H s 97 1.279262 4 C s
207 -1.223179 8 H s 130 -1.191926 5 O s
Vector 32 Occ=0.000000D+00 E= 5.911490D-02
MO Center= 5.6D-01, 2.5D-01, -4.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 -2.133732 1 C py 15 2.086385 1 C px
103 -1.913527 4 C py 130 1.902195 5 O s
14 -1.598600 1 C s 72 1.515928 3 N s
217 1.423728 9 H s 188 -1.362947 7 N s
101 -1.285607 4 C s 97 -1.150629 4 C s
Vector 33 Occ=0.000000D+00 E= 6.383437D-02
MO Center= 3.6D-01, -5.2D-01, 1.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.104663 1 C px 188 -1.479288 7 N s
101 -1.415349 4 C s 72 1.179534 3 N s
102 -0.980306 4 C px 217 0.968688 9 H s
14 -0.957800 1 C s 130 0.801657 5 O s
103 -0.758427 4 C py 190 0.695150 7 N py
Vector 34 Occ=0.000000D+00 E= 6.590501D-02
MO Center= -1.1D+00, -2.8D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.126813 3 N s 15 4.032389 1 C px
14 -3.971222 1 C s 130 -2.387259 5 O s
103 2.125688 4 C py 207 2.012409 8 H s
102 -1.741190 4 C px 73 1.270607 3 N px
43 1.263583 2 O s 190 1.266156 7 N py
Vector 35 Occ=0.000000D+00 E= 7.962590D-02
MO Center= -2.5D-01, 2.7D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.639474 1 C py 14 1.846761 1 C s
104 -1.816245 4 C pz 101 -1.807126 4 C s
72 -1.675813 3 N s 17 1.622011 1 C pz
43 1.512593 2 O s 188 -1.381331 7 N s
207 0.915488 8 H s 102 -0.690087 4 C px
Vector 36 Occ=0.000000D+00 E= 8.321822D-02
MO Center= -1.9D-01, 8.4D-01, 2.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.363318 4 C s 159 -2.924867 6 N s
188 2.284926 7 N s 16 -2.052766 1 C py
102 1.871346 4 C px 14 -1.702646 1 C s
104 1.438530 4 C pz 15 -1.334189 1 C px
206 -0.739056 8 H s 103 -0.721634 4 C py
Vector 37 Occ=0.000000D+00 E= 9.341952D-02
MO Center= -5.3D-01, -6.0D-01, 4.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.505737 1 C s 101 -5.699289 4 C s
159 4.857633 6 N s 103 3.703467 4 C py
207 -3.502678 8 H s 43 -3.106211 2 O s
16 -2.881344 1 C py 72 2.587311 3 N s
160 -2.537656 6 N px 188 -2.461035 7 N s
Vector 38 Occ=0.000000D+00 E= 1.042091D-01
MO Center= -4.5D-01, 8.8D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.175909 4 C px 159 -6.910716 6 N s
72 5.421933 3 N s 217 3.917773 9 H s
14 -3.135482 1 C s 15 3.095449 1 C px
227 -2.765835 10 H s 101 2.268587 4 C s
43 1.680111 2 O s 188 -1.369363 7 N s
Vector 39 Occ=0.000000D+00 E= 1.150592D-01
MO Center= 3.6D-01, -5.6D-02, -3.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.637008 4 C s 14 -18.437476 1 C s
188 18.043537 7 N s 159 -14.856376 6 N s
16 -10.433664 1 C py 103 -8.652932 4 C py
161 4.467595 6 N py 190 4.089937 7 N py
189 -2.298908 7 N px 160 2.185337 6 N px
Vector 40 Occ=0.000000D+00 E= 1.283772D-01
MO Center= -6.7D-01, -2.8D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.535843 4 C s 14 -5.690516 1 C s
73 -4.430622 3 N px 97 2.342335 4 C s
15 2.116100 1 C px 74 -2.113160 3 N py
10 1.956589 1 C s 103 -1.788490 4 C py
217 -1.787471 9 H s 216 -1.537256 9 H s
Vector 41 Occ=0.000000D+00 E= 1.409357D-01
MO Center= -2.5D-01, 8.7D-03, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.221524 7 N s 159 7.162297 6 N s
161 -4.037097 6 N py 73 -3.237741 3 N px
101 3.216002 4 C s 190 -2.637186 7 N py
217 -2.615257 9 H s 10 2.264392 1 C s
14 -1.802660 1 C s 160 -1.745828 6 N px
Vector 42 Occ=0.000000D+00 E= 1.440078D-01
MO Center= -2.0D-01, 3.6D-01, -7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.043437 1 C s 101 -10.935624 4 C s
16 4.985771 1 C py 103 4.048902 4 C py
161 2.743469 6 N py 74 2.646163 3 N py
217 -2.596477 9 H s 73 -1.733396 3 N px
227 -1.613741 10 H s 68 -1.560217 3 N s
Vector 43 Occ=0.000000D+00 E= 1.515114D-01
MO Center= 1.5D+00, 8.3D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 6.215407 6 N px 73 4.265293 3 N px
72 4.148449 3 N s 227 -4.108426 10 H s
101 2.633052 4 C s 188 -2.576340 7 N s
226 -2.513246 10 H s 217 2.313849 9 H s
97 2.256241 4 C s 14 -2.183065 1 C s
Vector 44 Occ=0.000000D+00 E= 1.734902D-01
MO Center= -2.6D-01, -7.3D-01, -8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.081951 4 C s 188 -6.257811 7 N s
159 4.551577 6 N s 15 -3.488839 1 C px
161 -3.199259 6 N py 72 -2.810834 3 N s
190 -2.612710 7 N py 16 -2.558402 1 C py
206 -2.354119 8 H s 189 1.823799 7 N px
Vector 45 Occ=0.000000D+00 E= 1.888736D-01
MO Center= 5.3D-01, -4.0D-01, -2.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.070598 4 C s 189 2.412677 7 N px
160 -2.161657 6 N px 103 -2.104693 4 C py
159 -2.109819 6 N s 206 2.060261 8 H s
43 -1.998237 2 O s 97 -1.531299 4 C s
72 -1.487989 3 N s 16 -1.372062 1 C py
Vector 46 Occ=0.000000D+00 E= 1.935239D-01
MO Center= 6.8D-02, -7.0D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.806821 4 C s 10 4.762271 1 C s
14 4.003374 1 C s 74 3.220392 3 N py
97 -2.859788 4 C s 15 -2.482103 1 C px
102 2.203761 4 C px 159 2.118181 6 N s
189 1.746602 7 N px 207 -1.749823 8 H s
Vector 47 Occ=0.000000D+00 E= 1.995020D-01
MO Center= 4.5D-01, 8.5D-02, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.287576 4 C s 72 5.165027 3 N s
101 -3.817484 4 C s 159 3.086830 6 N s
73 2.347361 3 N px 189 2.124155 7 N px
188 -1.836071 7 N s 75 -1.554404 3 N pz
160 -1.535608 6 N px 14 -1.461273 1 C s
Vector 48 Occ=0.000000D+00 E= 2.088196D-01
MO Center= -4.2D-01, -4.7D-01, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.498615 3 N s 101 -8.854046 4 C s
159 7.012120 6 N s 14 -4.636614 1 C s
10 -3.881524 1 C s 97 -2.897874 4 C s
216 -2.429521 9 H s 207 2.277884 8 H s
15 2.181522 1 C px 16 2.097515 1 C py
Vector 49 Occ=0.000000D+00 E= 2.238112D-01
MO Center= 4.0D-01, -1.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.725796 1 C px 102 -3.700430 4 C px
159 3.653404 6 N s 72 -3.456874 3 N s
74 -3.277426 3 N py 161 3.274945 6 N py
73 -2.236900 3 N px 191 2.127151 7 N pz
16 1.601133 1 C py 188 1.575435 7 N s
Vector 50 Occ=0.000000D+00 E= 2.298682D-01
MO Center= 3.8D-01, -6.6D-01, 8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.449501 1 C s 16 5.135236 1 C py
190 -4.270030 7 N py 74 3.743160 3 N py
101 -3.715268 4 C s 72 -3.515476 3 N s
160 2.453032 6 N px 10 2.425908 1 C s
159 2.275443 6 N s 15 -2.081050 1 C px
Vector 51 Occ=0.000000D+00 E= 2.467427D-01
MO Center= 6.1D-02, -6.2D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.831522 6 N s 190 -3.404682 7 N py
72 -3.139402 3 N s 15 -2.990525 1 C px
97 -2.666868 4 C s 188 -2.571004 7 N s
73 2.464518 3 N px 216 2.432071 9 H s
17 2.337587 1 C pz 226 -1.929330 10 H s
Vector 52 Occ=0.000000D+00 E= 2.490833D-01
MO Center= -1.7D-01, -1.3D+00, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.539565 1 C s 16 5.077665 1 C py
159 -5.085078 6 N s 10 4.639627 1 C s
161 3.491113 6 N py 97 3.393550 4 C s
101 -3.172016 4 C s 73 -3.074899 3 N px
15 2.845440 1 C px 45 -2.607965 2 O py
Vector 53 Occ=0.000000D+00 E= 2.644857D-01
MO Center= -1.1D-01, 3.0D-01, 4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.181288 6 N s 73 -6.179666 3 N px
188 -6.105683 7 N s 14 5.632662 1 C s
216 -4.863228 9 H s 226 -4.862101 10 H s
97 3.597626 4 C s 10 3.563243 1 C s
72 -2.771870 3 N s 190 -2.770256 7 N py
Vector 54 Occ=0.000000D+00 E= 2.656554D-01
MO Center= 2.9D-01, -1.3D+00, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.484873 6 N s 72 -5.707080 3 N s
206 -5.434859 8 H s 43 4.909343 2 O s
190 -3.686015 7 N py 216 3.162201 9 H s
46 2.994650 2 O pz 73 2.800258 3 N px
44 -2.779399 2 O px 15 -2.204302 1 C px
Vector 55 Occ=0.000000D+00 E= 2.737703D-01
MO Center= 4.0D-02, -5.0D-01, -9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.340863 6 N s 190 -5.435127 7 N py
188 -5.301086 7 N s 43 -4.357926 2 O s
161 -3.937690 6 N py 72 3.312600 3 N s
14 -3.286995 1 C s 97 2.538021 4 C s
216 -2.514728 9 H s 45 -2.495437 2 O py
Vector 56 Occ=0.000000D+00 E= 2.856548D-01
MO Center= -2.6D-01, -3.0D-01, -4.7D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.246436 4 C s 159 -10.941003 6 N s
188 10.077074 7 N s 14 -8.278873 1 C s
72 -6.779732 3 N s 74 -3.280097 3 N py
43 3.191218 2 O s 160 2.917195 6 N px
97 2.834823 4 C s 103 -2.504398 4 C py
Vector 57 Occ=0.000000D+00 E= 2.911627D-01
MO Center= -1.5D-01, 2.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.564743 7 N s 159 18.634078 6 N s
72 -9.742792 3 N s 14 9.338778 1 C s
190 -7.653194 7 N py 101 -6.610127 4 C s
161 -5.076859 6 N py 16 4.857072 1 C py
10 4.148158 1 C s 216 4.039947 9 H s
Vector 58 Occ=0.000000D+00 E= 2.958765D-01
MO Center= 5.2D-01, 1.8D-01, -3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.999138 7 N s 161 10.927218 6 N py
159 -8.319372 6 N s 190 6.756508 7 N py
102 -5.404277 4 C px 226 -3.884231 10 H s
72 -3.787575 3 N s 73 3.799062 3 N px
216 3.395945 9 H s 74 -2.524545 3 N py
Vector 59 Occ=0.000000D+00 E= 3.191841D-01
MO Center= -4.1D-01, 1.6D+00, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.930029 6 N s 14 4.800093 1 C s
101 -4.083161 4 C s 188 -3.708108 7 N s
43 -3.063166 2 O s 104 -2.882385 4 C pz
133 2.455910 5 O pz 17 2.415053 1 C pz
103 2.345558 4 C py 161 -1.873198 6 N py
Vector 60 Occ=0.000000D+00 E= 3.259057D-01
MO Center= 3.0D-01, 4.8D-01, -3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.423809 3 N s 14 -8.073403 1 C s
101 7.818604 4 C s 160 6.489992 6 N px
73 6.414909 3 N px 159 -6.332227 6 N s
161 4.431645 6 N py 226 -4.277473 10 H s
155 3.636981 6 N s 103 -3.400854 4 C py
Vector 61 Occ=0.000000D+00 E= 3.392819D-01
MO Center= -6.3D-02, 1.5D+00, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.943445 6 N s 188 -12.299198 7 N s
190 -5.541013 7 N py 161 -4.811734 6 N py
160 4.436546 6 N px 102 -3.337142 4 C px
131 3.014091 5 O px 14 -2.970957 1 C s
226 -2.477094 10 H s 189 -2.359122 7 N px
Vector 62 Occ=0.000000D+00 E= 3.420731D-01
MO Center= 4.0D-02, 1.0D+00, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.249938 6 N s 188 -27.864017 7 N s
14 17.973796 1 C s 101 -16.553150 4 C s
103 8.997449 4 C py 190 -7.448839 7 N py
161 -6.718425 6 N py 97 -5.642843 4 C s
10 5.571055 1 C s 16 4.923358 1 C py
Vector 63 Occ=0.000000D+00 E= 3.524784D-01
MO Center= 2.6D-01, 3.5D-02, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.096110 7 N s 159 -21.367822 6 N s
101 21.198749 4 C s 14 -18.012064 1 C s
16 -12.656945 1 C py 103 -9.138194 4 C py
190 8.667080 7 N py 160 -6.619706 6 N px
130 -5.518237 5 O s 226 4.835802 10 H s
Vector 64 Occ=0.000000D+00 E= 3.741141D-01
MO Center= -4.4D-02, -6.5D-01, -6.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -8.931864 4 C s 43 8.466119 2 O s
188 -5.409845 7 N s 14 4.693683 1 C s
72 4.517975 3 N s 97 -4.032206 4 C s
16 3.895681 1 C py 103 3.299430 4 C py
10 -3.167430 1 C s 189 3.125477 7 N px
Vector 65 Occ=0.000000D+00 E= 3.832057D-01
MO Center= 3.5D-01, -1.6D-01, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.073597 6 N s 188 -11.082494 7 N s
160 -9.351414 6 N px 43 8.930481 2 O s
72 -6.696529 3 N s 73 -4.945478 3 N px
226 4.618483 10 H s 10 4.378230 1 C s
189 4.281293 7 N px 161 -3.474200 6 N py
Vector 66 Occ=0.000000D+00 E= 3.976806D-01
MO Center= -2.1D-01, 1.2D+00, -6.7D-03, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.989143 7 N s 130 9.732879 5 O s
97 -5.923783 4 C s 161 -5.027213 6 N py
74 -4.809300 3 N py 159 3.930821 6 N s
132 -3.422916 5 O py 101 -3.232191 4 C s
226 2.823725 10 H s 15 2.233180 1 C px
Vector 67 Occ=0.000000D+00 E= 4.641440D-01
MO Center= -4.4D-01, -3.0D-02, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.089116 9 H s 72 -3.388142 3 N s
101 3.401676 4 C s 130 -3.367877 5 O s
226 3.011478 10 H s 15 -2.942897 1 C px
12 -2.850760 1 C py 73 2.602340 3 N px
188 2.585577 7 N s 69 2.541906 3 N px
Vector 68 Occ=0.000000D+00 E= 5.057476D-01
MO Center= 1.6D-02, 4.8D-01, 3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.194219 6 N s 188 -14.749470 7 N s
97 -12.759356 4 C s 10 9.487474 1 C s
101 -7.605745 4 C s 190 -6.540178 7 N py
14 5.731029 1 C s 130 5.282945 5 O s
161 -4.537035 6 N py 226 -4.480300 10 H s
Vector 69 Occ=0.000000D+00 E= 5.227649D-01
MO Center= -9.3D-01, -1.7D+00, 3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.891039 6 N s 101 -6.225249 4 C s
14 5.385379 1 C s 188 -5.395016 7 N s
206 -4.894059 8 H s 73 -3.172055 3 N px
216 -3.150249 9 H s 16 2.899405 1 C py
190 -2.818397 7 N py 97 -2.401522 4 C s
Vector 70 Occ=0.000000D+00 E= 5.305852D-01
MO Center= -3.8D-02, -2.4D-01, 6.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.214949 4 C s 159 -4.572525 6 N s
11 3.462438 1 C px 101 2.485474 4 C s
43 2.410831 2 O s 184 -2.138236 7 N s
10 -1.985647 1 C s 74 -1.788990 3 N py
72 1.603936 3 N s 190 1.609121 7 N py
Vector 71 Occ=0.000000D+00 E= 5.500819D-01
MO Center= -9.9D-02, -5.2D-01, 6.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 21.306644 1 C s 97 11.349032 4 C s
72 -9.963745 3 N s 14 7.888240 1 C s
188 -7.833777 7 N s 6 -5.437407 1 C s
43 -3.700848 2 O s 101 3.686889 4 C s
68 -3.486348 3 N s 184 -3.460326 7 N s
Vector 72 Occ=0.000000D+00 E= 5.746080D-01
MO Center= -3.1D-01, -6.7D-02, 2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.558997 1 C s 97 4.308720 4 C s
73 -3.312772 3 N px 184 -2.707858 7 N s
12 2.306475 1 C py 226 -2.208411 10 H s
11 2.105532 1 C px 15 1.965107 1 C px
101 1.936879 4 C s 74 -1.728475 3 N py
Vector 73 Occ=0.000000D+00 E= 5.947631D-01
MO Center= -3.1D-01, -7.6D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.610296 1 C s 72 -5.234087 3 N s
97 4.592679 4 C s 14 4.324997 1 C s
68 -3.877236 3 N s 11 -3.148340 1 C px
99 -2.770243 4 C py 184 2.770721 7 N s
98 2.541489 4 C px 155 -2.516811 6 N s
Vector 74 Occ=0.000000D+00 E= 6.080950D-01
MO Center= 6.7D-01, -1.3D-02, -3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.843817 7 N s 72 7.540288 3 N s
14 -7.399326 1 C s 97 7.330333 4 C s
101 6.547788 4 C s 159 -6.371730 6 N s
68 5.713074 3 N s 226 -5.017254 10 H s
16 -4.817826 1 C py 130 -4.290116 5 O s
Vector 75 Occ=0.000000D+00 E= 6.269171D-01
MO Center= 8.4D-03, -2.9D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.182302 4 C s 159 -11.314187 6 N s
188 9.321096 7 N s 99 -7.838952 4 C py
72 -7.175420 3 N s 10 -5.969700 1 C s
155 -5.538874 6 N s 68 -5.506270 3 N s
93 -3.889747 4 C s 160 3.820946 6 N px
Vector 76 Occ=0.000000D+00 E= 6.440396D-01
MO Center= -1.1D-01, 7.2D-01, -2.5D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.657001 6 N s 226 -5.265397 10 H s
216 4.797902 9 H s 73 4.328550 3 N px
102 -4.021891 4 C px 161 3.810648 6 N py
72 -3.311365 3 N s 101 -3.005393 4 C s
98 -2.494503 4 C px 10 -2.031141 1 C s
Vector 77 Occ=0.000000D+00 E= 6.655248D-01
MO Center= -1.5D-01, 7.4D-01, 2.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.495991 4 C s 159 -5.849157 6 N s
216 -5.023665 9 H s 72 4.748761 3 N s
68 4.013748 3 N s 73 -3.868487 3 N px
102 3.829616 4 C px 43 -3.419860 2 O s
161 -3.332516 6 N py 226 2.974700 10 H s
Vector 78 Occ=0.000000D+00 E= 6.716450D-01
MO Center= 3.8D-01, 7.1D-02, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.680804 4 C s 11 -4.379489 1 C px
188 4.154651 7 N s 101 3.928575 4 C s
130 -3.774284 5 O s 72 -3.589650 3 N s
99 3.275060 4 C py 68 3.125281 3 N s
43 -2.881460 2 O s 93 -2.839334 4 C s
Vector 79 Occ=0.000000D+00 E= 6.940157D-01
MO Center= -7.1D-01, -6.1D-01, -9.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.080609 3 N s 10 -8.553987 1 C s
14 -7.839932 1 C s 184 -4.755559 7 N s
155 -3.948189 6 N s 98 3.561881 4 C px
6 3.257425 1 C s 73 2.543356 3 N px
97 -2.261121 4 C s 159 -2.217515 6 N s
Vector 80 Occ=0.000000D+00 E= 7.145938D-01
MO Center= 2.0D-02, 2.9D-01, -3.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 5.378020 1 C py 97 -4.799383 4 C s
98 2.956327 4 C px 160 2.937155 6 N px
101 2.830043 4 C s 70 2.737845 3 N py
130 2.649466 5 O s 39 2.588596 2 O s
43 2.528501 2 O s 159 -2.223294 6 N s
Vector 81 Occ=0.000000D+00 E= 7.209429D-01
MO Center= -7.7D-02, 3.3D-01, 2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.924801 4 C s 188 3.902965 7 N s
101 3.579012 4 C s 98 -3.250617 4 C px
68 -3.020304 3 N s 73 -2.978541 3 N px
72 -2.928948 3 N s 14 -2.540822 1 C s
155 2.328623 6 N s 216 -2.238788 9 H s
Vector 82 Occ=0.000000D+00 E= 7.304276D-01
MO Center= -2.9D-01, -3.3D-01, 2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -8.030188 4 C s 14 7.533230 1 C s
72 6.093596 3 N s 97 -6.078586 4 C s
188 -5.382923 7 N s 68 4.848121 3 N s
12 -3.501177 1 C py 98 3.318421 4 C px
103 2.890886 4 C py 73 2.660648 3 N px
Vector 83 Occ=0.000000D+00 E= 7.435570D-01
MO Center= -2.0D-01, 1.7D-01, 3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.343690 4 C s 99 4.970464 4 C py
155 4.280987 6 N s 130 -4.250167 5 O s
159 -3.463341 6 N s 14 -2.959945 1 C s
97 2.640587 4 C s 10 2.466961 1 C s
39 2.420295 2 O s 184 2.137336 7 N s
Vector 84 Occ=0.000000D+00 E= 7.645767D-01
MO Center= 1.0D-01, 4.1D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.550913 6 N s 101 -4.366448 4 C s
43 -3.806287 2 O s 68 -3.553557 3 N s
14 3.478583 1 C s 99 -2.917824 4 C py
72 -2.434298 3 N s 12 -2.157221 1 C py
11 -1.939566 1 C px 102 -1.907919 4 C px
Vector 85 Occ=0.000000D+00 E= 7.803731D-01
MO Center= -2.0D-01, -2.6D-01, -8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.199829 2 O s 101 4.462861 4 C s
14 -4.220905 1 C s 12 4.168791 1 C py
159 -2.641587 6 N s 184 -2.618113 7 N s
99 2.391238 4 C py 155 2.082235 6 N s
70 1.649671 3 N py 10 -1.623744 1 C s
Vector 86 Occ=0.000000D+00 E= 7.924779D-01
MO Center= 8.3D-01, -2.3D-01, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.392698 6 N s 155 -6.520043 6 N s
97 -4.767182 4 C s 68 -4.078767 3 N s
161 -3.955022 6 N py 160 -3.794177 6 N px
101 -3.639408 4 C s 226 3.293113 10 H s
11 -2.831122 1 C px 15 -2.746259 1 C px
Vector 87 Occ=0.000000D+00 E= 8.159262D-01
MO Center= 5.3D-02, -9.0D-02, 2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.183491 3 N s 72 -6.802581 3 N s
97 -6.126491 4 C s 159 5.484549 6 N s
160 -5.351807 6 N px 226 4.443916 10 H s
161 -3.265153 6 N py 64 -3.218752 3 N s
73 -2.938196 3 N px 10 -2.834009 1 C s
Vector 88 Occ=0.000000D+00 E= 8.284217D-01
MO Center= -4.9D-02, 2.2D-01, -5.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.408512 7 N s 155 7.650114 6 N s
68 -7.403717 3 N s 72 6.636644 3 N s
73 4.899000 3 N px 10 -4.664399 1 C s
160 4.472553 6 N px 188 -4.152469 7 N s
216 3.142887 9 H s 226 -3.071927 10 H s
Vector 89 Occ=0.000000D+00 E= 8.374541D-01
MO Center= 1.5D-01, 9.1D-02, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.666387 1 C s 68 -7.792966 3 N s
97 7.150407 4 C s 155 -4.130325 6 N s
159 4.092871 6 N s 184 -4.098255 7 N s
14 3.361621 1 C s 12 3.073510 1 C py
73 -3.047606 3 N px 130 -2.702306 5 O s
Vector 90 Occ=0.000000D+00 E= 8.503982D-01
MO Center= 1.1D+00, -5.9D-01, 2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.748872 7 N s 159 17.937307 6 N s
14 8.268802 1 C s 101 -8.170052 4 C s
97 -7.520200 4 C s 160 -5.157454 6 N px
161 -5.019390 6 N py 10 3.838978 1 C s
226 2.983533 10 H s 68 2.939160 3 N s
Vector 91 Occ=0.000000D+00 E= 8.667455D-01
MO Center= 8.2D-01, -1.8D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.740450 7 N s 159 -9.033832 6 N s
101 5.325272 4 C s 14 -4.391899 1 C s
184 -2.737301 7 N s 97 2.701868 4 C s
16 -2.347309 1 C py 43 -2.300877 2 O s
68 2.297697 3 N s 99 -1.954637 4 C py
Vector 92 Occ=0.000000D+00 E= 8.901796D-01
MO Center= 3.2D-01, -2.8D-01, 4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.036478 6 N s 155 10.945127 6 N s
184 -7.637274 7 N s 188 7.623152 7 N s
97 -6.657159 4 C s 14 -5.481492 1 C s
101 5.369613 4 C s 186 -4.107440 7 N py
190 4.012261 7 N py 130 3.176451 5 O s
Vector 93 Occ=0.000000D+00 E= 9.222586D-01
MO Center= 1.3D-01, -5.4D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.655922 7 N s 159 -10.499043 6 N s
184 -9.933781 7 N s 155 8.297582 6 N s
101 6.436218 4 C s 14 -4.937738 1 C s
10 4.738542 1 C s 190 4.509776 7 N py
72 -4.322429 3 N s 161 3.585530 6 N py
Vector 94 Occ=0.000000D+00 E= 9.385772D-01
MO Center= 1.4D-01, -1.2D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.197761 7 N s 10 -7.720901 1 C s
68 6.191451 3 N s 11 -5.911015 1 C px
155 -5.380747 6 N s 185 -5.193935 7 N px
188 4.638771 7 N s 98 3.674183 4 C px
159 -3.453340 6 N s 99 2.679129 4 C py
Vector 95 Occ=0.000000D+00 E= 9.573056D-01
MO Center= 6.7D-01, -1.2D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.771286 7 N s 159 11.599200 6 N s
184 6.019249 7 N s 14 4.548568 1 C s
155 -4.559010 6 N s 190 -4.395145 7 N py
101 -4.036013 4 C s 130 3.810623 5 O s
161 -3.617987 6 N py 12 -3.563352 1 C py
Vector 96 Occ=0.000000D+00 E= 9.762539D-01
MO Center= -1.8D-01, -1.2D+00, 3.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.362434 2 O s 10 -5.741361 1 C s
159 -5.446561 6 N s 12 4.390037 1 C py
155 4.236139 6 N s 72 3.376081 3 N s
99 3.066050 4 C py 184 -2.749043 7 N s
157 -2.634850 6 N py 130 -2.574235 5 O s
Vector 97 Occ=0.000000D+00 E= 1.011172D+00
MO Center= -8.8D-02, -1.4D-02, -7.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.388061 7 N s 184 -5.119674 7 N s
155 4.954703 6 N s 159 -4.291999 6 N s
130 -3.197915 5 O s 99 3.174611 4 C py
68 2.893120 3 N s 101 2.661517 4 C s
14 -2.434826 1 C s 190 2.193120 7 N py
Vector 98 Occ=0.000000D+00 E= 1.033629D+00
MO Center= -5.6D-02, 1.4D-01, -5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.325288 4 C s 155 -6.242667 6 N s
10 5.591563 1 C s 68 -5.475551 3 N s
99 -5.241924 4 C py 69 -5.047892 3 N px
184 -3.661420 7 N s 101 3.029747 4 C s
43 -2.995234 2 O s 98 2.524883 4 C px
Vector 99 Occ=0.000000D+00 E= 1.047632D+00
MO Center= -2.7D-01, -1.2D-01, 2.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.725440 4 C s 99 -4.344347 4 C py
39 4.305240 2 O s 126 3.481988 5 O s
68 -2.779295 3 N s 130 2.720470 5 O s
93 -2.704477 4 C s 160 2.699597 6 N px
184 2.378396 7 N s 69 2.307308 3 N px
Vector 100 Occ=0.000000D+00 E= 1.074587D+00
MO Center= -3.2D-02, 8.1D-01, 3.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.018521 4 C py 130 -5.972959 5 O s
68 5.273034 3 N s 69 5.295382 3 N px
39 2.809349 2 O s 43 -2.805466 2 O s
128 2.792677 5 O py 126 -2.740024 5 O s
215 2.606431 9 H s 98 -2.231912 4 C px
Vector 101 Occ=0.000000D+00 E= 1.094111D+00
MO Center= 9.3D-02, -1.7D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.290300 6 N s 156 -3.739528 6 N px
43 -3.321554 2 O s 184 -2.975029 7 N s
10 2.921864 1 C s 225 2.479771 10 H s
126 1.784107 5 O s 185 1.639513 7 N px
68 1.610847 3 N s 205 1.458548 8 H s
Vector 102 Occ=0.000000D+00 E= 1.106961D+00
MO Center= 3.6D-02, -1.7D-01, 9.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.195844 7 N s 97 8.265555 4 C s
155 -7.732680 6 N s 68 -6.171985 3 N s
99 -6.007787 4 C py 11 -5.637610 1 C px
156 4.918163 6 N px 159 -4.324255 6 N s
188 4.177529 7 N s 185 -3.739433 7 N px
Vector 103 Occ=0.000000D+00 E= 1.117336D+00
MO Center= -4.3D-01, -1.0D+00, -3.3D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.342371 7 N s 101 7.139176 4 C s
14 -6.963340 1 C s 43 -6.557959 2 O s
16 -5.953873 1 C py 159 -5.332565 6 N s
68 5.271234 3 N s 97 -5.136609 4 C s
10 -3.907205 1 C s 39 3.585606 2 O s
Vector 104 Occ=0.000000D+00 E= 1.150692D+00
MO Center= -3.5D-01, -7.9D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.574929 6 N s 101 -4.233937 4 C s
14 4.054909 1 C s 188 -3.336181 7 N s
184 3.049613 7 N s 16 2.790666 1 C py
155 -2.443201 6 N s 103 2.064796 4 C py
11 -1.759026 1 C px 68 1.744388 3 N s
Vector 105 Occ=0.000000D+00 E= 1.177333D+00
MO Center= -6.4D-01, 2.1D-01, -2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.374986 2 O s 184 -5.248769 7 N s
11 3.870977 1 C px 126 3.727786 5 O s
14 2.826624 1 C s 69 -2.581591 3 N px
12 2.512075 1 C py 10 -2.412026 1 C s
101 -1.908847 4 C s 103 1.793570 4 C py
Vector 106 Occ=0.000000D+00 E= 1.182669D+00
MO Center= 8.3D-02, -1.2D-01, -2.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.833523 3 N s 97 -7.989667 4 C s
10 -7.306450 1 C s 12 -6.376080 1 C py
156 -4.052283 6 N px 101 -3.752553 4 C s
69 2.842434 3 N px 39 -2.611167 2 O s
159 2.587809 6 N s 130 2.425189 5 O s
Vector 107 Occ=0.000000D+00 E= 1.220391D+00
MO Center= -2.1D-01, 1.4D+00, -8.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.458264 7 N s 10 5.957073 1 C s
97 -5.407192 4 C s 68 4.300566 3 N s
99 2.963791 4 C py 11 2.833119 1 C px
159 2.784822 6 N s 188 -2.059011 7 N s
157 -1.815991 6 N py 155 1.678292 6 N s
Vector 108 Occ=0.000000D+00 E= 1.223662D+00
MO Center= -1.7D-01, 1.1D+00, -5.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.687824 7 N s 10 -6.044688 1 C s
12 -3.529355 1 C py 126 3.366963 5 O s
11 -3.251695 1 C px 72 3.061035 3 N s
99 -1.875657 4 C py 159 -1.757059 6 N s
39 -1.730594 2 O s 157 1.606832 6 N py
Vector 109 Occ=0.000000D+00 E= 1.241569D+00
MO Center= -1.6D-01, 6.7D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.755751 1 C s 188 -6.601760 7 N s
159 4.735839 6 N s 97 -4.627292 4 C s
14 3.600929 1 C s 70 3.371120 3 N py
39 -2.809243 2 O s 126 2.642030 5 O s
184 -2.509681 7 N s 161 -2.301169 6 N py
Vector 110 Occ=0.000000D+00 E= 1.277290D+00
MO Center= -2.8D-01, 2.1D-01, -3.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.686515 7 N s 11 7.208037 1 C px
39 4.878471 2 O s 97 -4.511674 4 C s
155 4.415509 6 N s 10 3.646699 1 C s
98 -3.096612 4 C px 12 2.870230 1 C py
70 -2.793149 3 N py 188 -2.556319 7 N s
Vector 111 Occ=0.000000D+00 E= 1.292801D+00
MO Center= -2.1D-01, 2.9D-02, -4.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.559835 5 O s 39 -5.909632 2 O s
184 5.827249 7 N s 12 -5.716724 1 C py
159 5.722921 6 N s 97 -5.446550 4 C s
11 -4.848847 1 C px 155 -4.804675 6 N s
10 4.439049 1 C s 188 -4.376039 7 N s
Vector 112 Occ=0.000000D+00 E= 1.311710D+00
MO Center= 2.1D-01, -1.1D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.752029 4 C s 12 -6.437692 1 C py
39 -5.731384 2 O s 10 -5.356027 1 C s
159 -5.110002 6 N s 157 -4.879744 6 N py
70 -4.435503 3 N py 184 -4.428733 7 N s
188 4.354252 7 N s 68 2.484660 3 N s
Vector 113 Occ=0.000000D+00 E= 1.345060D+00
MO Center= 1.3D-01, -6.0D-01, 9.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.961540 6 N s 10 7.790367 1 C s
184 7.802409 7 N s 188 -6.237627 7 N s
12 -6.008889 1 C py 157 6.017138 6 N py
126 5.407093 5 O s 39 -4.306075 2 O s
97 -4.028618 4 C s 99 -3.808241 4 C py
Vector 114 Occ=0.000000D+00 E= 1.366996D+00
MO Center= -5.0D-02, -3.6D-01, 4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.071020 7 N s 99 -4.272131 4 C py
126 3.914076 5 O s 68 -3.890521 3 N s
157 3.806056 6 N py 155 -3.779996 6 N s
159 3.379235 6 N s 10 3.343648 1 C s
39 -3.035579 2 O s 97 -2.412289 4 C s
Vector 115 Occ=0.000000D+00 E= 1.390042D+00
MO Center= -4.2D-01, -5.8D-01, 6.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.084542 1 C s 39 5.148211 2 O s
12 4.792486 1 C py 126 -4.735484 5 O s
99 3.722833 4 C py 70 3.697746 3 N py
68 -2.696547 3 N s 11 -2.624612 1 C px
161 -2.423058 6 N py 69 -2.186135 3 N px
Vector 116 Occ=0.000000D+00 E= 1.411972D+00
MO Center= -2.9D-01, 2.0D-01, -6.8D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.421019 4 C s 68 7.947233 3 N s
99 7.962286 4 C py 126 -6.498363 5 O s
159 -5.231700 6 N s 155 5.101455 6 N s
184 -4.614520 7 N s 130 -4.518785 5 O s
101 3.841450 4 C s 72 3.818607 3 N s
Vector 117 Occ=0.000000D+00 E= 1.438196D+00
MO Center= -1.5D-01, 3.4D-01, -5.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.722913 4 C s 10 7.643854 1 C s
126 -6.675791 5 O s 99 6.534405 4 C py
155 4.443932 6 N s 226 -4.088429 10 H s
216 3.833738 9 H s 39 3.781064 2 O s
130 -3.780539 5 O s 69 3.408837 3 N px
Vector 118 Occ=0.000000D+00 E= 1.465889D+00
MO Center= -1.4D-01, -2.1D-01, 9.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.489098 5 O s 155 -7.317121 6 N s
98 6.874667 4 C px 99 -6.544347 4 C py
159 -5.541356 6 N s 156 5.454874 6 N px
10 5.075100 1 C s 97 2.839047 4 C s
6 -2.821967 1 C s 130 2.720262 5 O s
Vector 119 Occ=0.000000D+00 E= 1.484133D+00
MO Center= -3.1D-01, -1.6D-01, -2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.437870 1 C s 126 -5.906158 5 O s
99 5.237073 4 C py 188 -4.156633 7 N s
68 3.302572 3 N s 6 -2.979611 1 C s
159 2.737380 6 N s 24 -2.703456 1 C dxx
216 -2.627600 9 H s 161 -2.254004 6 N py
Vector 120 Occ=0.000000D+00 E= 1.518885D+00
MO Center= 2.6D-01, 7.3D-01, 1.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.049462 4 C s 126 7.015541 5 O s
184 6.907633 7 N s 99 -4.913081 4 C py
93 -4.364371 4 C s 157 4.158800 6 N py
114 -4.029404 4 C dyy 72 -3.890783 3 N s
155 -3.784071 6 N s 159 -3.744251 6 N s
Vector 121 Occ=0.000000D+00 E= 1.546105D+00
MO Center= -1.2D-01, -3.6D-01, 3.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.933174 1 C s 97 11.506671 4 C s
68 -8.660565 3 N s 72 -8.085516 3 N s
14 5.233699 1 C s 69 -5.050114 3 N px
24 -4.808175 1 C dxx 6 -4.782092 1 C s
99 -4.742027 4 C py 70 -3.537195 3 N py
Vector 122 Occ=0.000000D+00 E= 1.553270D+00
MO Center= 4.6D-03, 7.9D-01, 5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.310502 4 C s 101 5.460458 4 C s
72 -5.352758 3 N s 70 5.265371 3 N py
93 -4.994762 4 C s 126 4.865250 5 O s
10 4.728029 1 C s 159 -4.715745 6 N s
111 -4.567979 4 C dxx 11 -3.732995 1 C px
Vector 123 Occ=0.000000D+00 E= 1.580395D+00
MO Center= -3.6D-02, 2.7D-01, -3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.276151 4 C s 68 -7.437939 3 N s
99 -7.057803 4 C py 126 6.581027 5 O s
188 6.209775 7 N s 159 -6.012793 6 N s
69 -5.833240 3 N px 101 4.809386 4 C s
93 -4.411590 4 C s 155 -3.928640 6 N s
Vector 124 Occ=0.000000D+00 E= 1.607225D+00
MO Center= 2.1D-01, 2.8D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.506459 4 C s 155 -9.591631 6 N s
156 8.216451 6 N px 99 -7.993588 4 C py
159 -6.234800 6 N s 188 6.056971 7 N s
126 5.852068 5 O s 225 -5.028032 10 H s
98 4.942592 4 C px 160 4.290236 6 N px
Vector 125 Occ=0.000000D+00 E= 1.650924D+00
MO Center= 2.8D-02, 1.4D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.708765 3 N s 155 -5.460911 6 N s
184 -4.340258 7 N s 69 4.056402 3 N px
156 3.385030 6 N px 215 2.738879 9 H s
11 2.651358 1 C px 64 -2.227018 3 N s
98 2.088786 4 C px 39 2.032789 2 O s
Vector 126 Occ=0.000000D+00 E= 1.672126D+00
MO Center= 1.9D-01, 6.8D-02, 2.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.182509 7 N s 39 3.031093 2 O s
26 -2.269052 1 C dxz 200 -1.779985 7 N dxz
155 1.593676 6 N s 6 -1.282955 1 C s
11 -1.197221 1 C px 72 -1.193413 3 N s
24 -1.108752 1 C dxx 206 -1.054980 8 H s
Vector 127 Occ=0.000000D+00 E= 1.726903D+00
MO Center= 2.3D-01, 6.3D-01, 2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.839752 3 N s 184 4.386116 7 N s
12 -3.354533 1 C py 155 3.190320 6 N s
39 -2.856332 2 O s 69 2.742025 3 N px
156 -2.720871 6 N px 10 -2.456533 1 C s
11 -1.866444 1 C px 93 -1.835800 4 C s
Vector 128 Occ=0.000000D+00 E= 1.736200D+00
MO Center= 7.9D-02, 5.4D-01, -5.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.369092 3 N s 69 5.184207 3 N px
12 -4.752402 1 C py 10 -4.212556 1 C s
97 -3.718186 4 C s 72 3.266586 3 N s
99 2.671734 4 C py 184 2.663019 7 N s
215 2.610586 9 H s 156 -2.506283 6 N px
Vector 129 Occ=0.000000D+00 E= 1.807558D+00
MO Center= 8.1D-02, -1.7D-01, 9.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.925472 3 N s 97 -7.699111 4 C s
184 3.957084 7 N s 10 -2.778534 1 C s
155 2.666553 6 N s 99 2.489180 4 C py
157 2.499393 6 N py 69 2.398270 3 N px
159 2.157925 6 N s 161 -1.903757 6 N py
Vector 130 Occ=0.000000D+00 E= 1.849509D+00
MO Center= 3.6D-02, -6.4D-01, -2.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.208218 1 C s 155 -2.985627 6 N s
70 2.788639 3 N py 97 2.705577 4 C s
12 2.539406 1 C py 98 2.215432 4 C px
185 1.989741 7 N px 83 1.879253 3 N dxy
101 1.634248 4 C s 184 -1.527145 7 N s
Vector 131 Occ=0.000000D+00 E= 1.871500D+00
MO Center= 5.0D-02, -1.1D-01, -2.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.671355 7 N s 10 -8.255354 1 C s
159 -5.367819 6 N s 14 -5.001654 1 C s
11 -4.867714 1 C px 101 4.642137 4 C s
188 4.403494 7 N s 185 -4.292841 7 N px
70 3.598865 3 N py 12 -3.360889 1 C py
Vector 132 Occ=0.000000D+00 E= 1.932238D+00
MO Center= 4.2D-01, -4.5D-01, 4.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.034379 7 N s 155 -9.722662 6 N s
186 5.748943 7 N py 157 5.557946 6 N py
68 -5.225604 3 N s 159 5.136258 6 N s
188 -4.926267 7 N s 97 3.838359 4 C s
99 -3.419199 4 C py 10 -3.336484 1 C s
Vector 133 Occ=0.000000D+00 E= 1.965947D+00
MO Center= -2.4D-02, 6.9D-01, 3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.238841 7 N s 39 -2.291453 2 O s
113 -1.941121 4 C dxz 12 -1.753356 1 C py
68 1.604361 3 N s 10 -1.571441 1 C s
86 -1.393098 3 N dyz 173 1.285673 6 N dyz
202 1.180408 7 N dyz 142 1.136155 5 O dxz
Vector 134 Occ=0.000000D+00 E= 1.973657D+00
MO Center= 8.6D-02, -4.4D-02, -4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.395673 3 N s 155 6.600738 6 N s
184 6.108267 7 N s 12 -3.673726 1 C py
27 -3.091627 1 C dyy 87 -2.510821 3 N dzz
215 -2.396665 9 H s 114 -2.286853 4 C dyy
159 -2.047076 6 N s 126 2.027703 5 O s
Vector 135 Occ=0.000000D+00 E= 2.006601D+00
MO Center= 2.4D-01, -2.5D-01, 1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.629311 7 N s 11 -4.081973 1 C px
185 -3.972881 7 N px 159 -3.919046 6 N s
68 -3.810757 3 N s 155 -3.340781 6 N s
156 3.248088 6 N px 188 2.887262 7 N s
98 2.639864 4 C px 97 2.144800 4 C s
Vector 136 Occ=0.000000D+00 E= 2.027926D+00
MO Center= 4.2D-01, 3.2D-01, 1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.353414 6 N s 68 -11.523478 3 N s
159 -11.277545 6 N s 184 -6.630498 7 N s
188 6.299119 7 N s 101 4.360203 4 C s
225 -4.227959 10 H s 72 4.109662 3 N s
160 3.990804 6 N px 14 -3.938330 1 C s
Vector 137 Occ=0.000000D+00 E= 2.056392D+00
MO Center= -1.8D-01, -9.8D-01, -5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.941318 7 N s 155 -5.991082 6 N s
11 -4.606055 1 C px 68 -3.881268 3 N s
185 -3.404315 7 N px 97 2.993767 4 C s
188 2.118914 7 N s 156 1.986287 6 N px
98 1.901713 4 C px 28 1.859031 1 C dyz
Vector 138 Occ=0.000000D+00 E= 2.145960D+00
MO Center= 2.4D-01, -9.4D-02, -2.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.793428 7 N s 99 3.658514 4 C py
10 -3.621768 1 C s 215 3.614581 9 H s
225 2.817286 10 H s 82 -2.676930 3 N dxx
130 -2.463682 5 O s 201 -2.473662 7 N dyy
11 -2.351530 1 C px 186 -2.314033 7 N py
Vector 139 Occ=0.000000D+00 E= 2.148084D+00
MO Center= 2.7D-01, 4.4D-01, 2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.153612 6 N s 114 5.690685 4 C dyy
188 -5.170628 7 N s 215 4.895676 9 H s
225 4.729278 10 H s 126 -4.155481 5 O s
82 -3.320171 3 N dxx 93 2.851944 4 C s
72 2.823459 3 N s 112 -2.811780 4 C dxy
Vector 140 Occ=0.000000D+00 E= 2.197925D+00
MO Center= -3.6D-01, -1.1D+00, -3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.403932 2 O s 205 -6.287731 8 H s
40 -3.138872 2 O px 68 2.890541 3 N s
42 2.600413 2 O pz 43 -2.465073 2 O s
25 -2.324117 1 C dxy 55 -2.224358 2 O dxz
184 -2.175021 7 N s 211 -1.861330 8 H px
Vector 141 Occ=0.000000D+00 E= 2.227365D+00
MO Center= 5.0D-01, -6.9D-01, 1.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.223532 7 N s 188 -11.477653 7 N s
159 6.792145 6 N s 68 -6.638118 3 N s
155 -6.566706 6 N s 101 -4.155156 4 C s
25 3.713596 1 C dxy 14 3.690703 1 C s
72 3.430299 3 N s 198 -3.380887 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.243361D+00
MO Center= -2.4D-01, 5.1D-01, 2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.596430 2 O s 205 -3.602515 8 H s
115 -2.402113 4 C dyz 144 -1.723636 5 O dyz
40 -1.571568 2 O px 184 -1.539484 7 N s
55 -1.261793 2 O dxz 99 1.203544 4 C py
211 -1.168543 8 H px 10 1.136569 1 C s
Vector 143 Occ=0.000000D+00 E= 2.263741D+00
MO Center= 2.4D-01, -2.8D-01, -3.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.969093 7 N s 184 -4.028447 7 N s
12 -3.651778 1 C py 39 -3.629656 2 O s
215 3.299497 9 H s 14 -2.951779 1 C s
155 -2.859877 6 N s 43 -2.741044 2 O s
201 2.258111 7 N dyy 16 -2.027805 1 C py
Vector 144 Occ=0.000000D+00 E= 2.280336D+00
MO Center= -2.8D-02, -5.2D-01, -5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.038540 6 N s 27 2.907928 1 C dyy
159 -2.884616 6 N s 114 -2.779070 4 C dyy
215 2.782114 9 H s 225 -2.687322 10 H s
24 -2.357577 1 C dxx 199 2.141610 7 N dxy
70 -2.101415 3 N py 170 2.038424 6 N dxy
Vector 145 Occ=0.000000D+00 E= 2.380266D+00
MO Center= 2.8D-01, 3.7D-01, 3.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.060020 6 N s 188 -5.202228 7 N s
225 -5.042764 10 H s 155 -4.611614 6 N s
72 -4.139820 3 N s 39 -4.036227 2 O s
112 3.830397 4 C dxy 169 3.810840 6 N dxx
215 3.756988 9 H s 151 3.436359 6 N s
Vector 146 Occ=0.000000D+00 E= 2.515074D+00
MO Center= -2.0D-01, -1.1D+00, 3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.577863 2 O s 12 5.203824 1 C py
225 -4.178561 10 H s 41 3.998612 2 O py
27 -2.759911 1 C dyy 6 -2.643629 1 C s
11 2.501344 1 C px 156 2.506899 6 N px
157 2.443736 6 N py 24 -2.187600 1 C dxx
Vector 147 Occ=0.000000D+00 E= 2.605328D+00
MO Center= -2.5D-01, -1.0D+00, 8.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.678413 1 C dxy 205 -2.901696 8 H s
159 -2.349517 6 N s 188 2.024580 7 N s
99 -1.979961 4 C py 215 1.683227 9 H s
126 1.654321 5 O s 69 1.633996 3 N px
157 1.567150 6 N py 201 1.568268 7 N dyy
Vector 148 Occ=0.000000D+00 E= 2.671636D+00
MO Center= -4.3D-02, 1.4D+00, -1.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.942902 4 C dxy 159 -2.804941 6 N s
188 2.547775 7 N s 25 2.363385 1 C dxy
14 -2.292577 1 C s 155 2.209852 6 N s
101 2.019048 4 C s 172 -1.798999 6 N dyy
126 1.607703 5 O s 141 1.523295 5 O dxy
Vector 149 Occ=0.000000D+00 E= 2.700232D+00
MO Center= -5.2D-01, 3.4D-01, 2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.964570 5 O s 99 -5.579880 4 C py
39 -4.970101 2 O s 128 -4.830352 5 O py
12 -4.324205 1 C py 93 -3.455981 4 C s
114 -3.384784 4 C dyy 155 -3.047449 6 N s
41 -3.012112 2 O py 97 -2.835863 4 C s
Vector 150 Occ=0.000000D+00 E= 2.744555D+00
MO Center= -5.6D-01, -4.9D-01, 7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.401288 5 O s 184 6.185351 7 N s
99 -5.010238 4 C py 128 -3.977168 5 O py
39 -3.885379 2 O s 155 -3.531742 6 N s
10 -3.509795 1 C s 93 -3.440730 4 C s
12 -2.564535 1 C py 114 -2.566098 4 C dyy
Vector 151 Occ=0.000000D+00 E= 2.899894D+00
MO Center= -7.6D-02, 3.1D-01, -1.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.471279 4 C pz 69 1.337141 3 N px
9 1.140986 1 C pz 92 -1.030142 4 C pz
215 1.033429 9 H s 73 0.996137 3 N px
10 -0.946024 1 C s 216 0.895499 9 H s
97 -0.837240 4 C s 5 -0.802602 1 C pz
Vector 152 Occ=0.000000D+00 E= 2.936888D+00
MO Center= -1.1D-01, -2.4D-01, -2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.959862 7 N s 9 -1.490415 1 C pz
11 -1.322692 1 C px 96 1.219275 4 C pz
39 -1.066737 2 O s 5 0.996527 1 C pz
126 0.953740 5 O s 92 -0.805267 4 C pz
70 0.738077 3 N py 10 -0.706472 1 C s
Vector 153 Occ=0.000000D+00 E= 3.064969D+00
MO Center= -3.5D-01, 2.6D-01, -1.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.301442 9 H s 225 -4.174177 10 H s
69 3.949489 3 N px 156 3.613209 6 N px
159 -3.615788 6 N s 188 2.877464 7 N s
184 2.574807 7 N s 39 2.341921 2 O s
27 -1.814821 1 C dyy 72 1.791516 3 N s
Vector 154 Occ=0.000000D+00 E= 3.174481D+00
MO Center= -1.3D-01, 1.0D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.852109 5 O s 39 5.804686 2 O s
184 -3.701101 7 N s 43 -3.050612 2 O s
130 -2.141201 5 O s 159 2.041187 6 N s
10 1.909171 1 C s 225 1.813011 10 H s
58 -1.608538 2 O dzz 53 -1.580393 2 O dxx
Vector 155 Occ=0.000000D+00 E= 3.233531D+00
MO Center= -2.2D-01, 1.6D+00, -2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.234530 5 O s 184 6.230956 7 N s
99 -5.647542 4 C py 39 -4.988074 2 O s
155 -4.973195 6 N s 157 3.094265 6 N py
145 -2.736428 5 O dzz 143 -2.719494 5 O dyy
156 2.660256 6 N px 140 -2.570888 5 O dxx
Vector 156 Occ=0.000000D+00 E= 3.258062D+00
MO Center= -2.7D-01, -8.0D-01, -5.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.148006 2 O s 126 -3.425524 5 O s
12 2.781327 1 C py 159 -2.706500 6 N s
69 -2.475298 3 N px 114 2.414190 4 C dyy
188 2.307293 7 N s 43 -2.184386 2 O s
101 2.158310 4 C s 156 2.073986 6 N px
Vector 157 Occ=0.000000D+00 E= 3.286734D+00
MO Center= -4.8D-02, 5.8D-01, -1.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.622190 7 N s 10 1.542545 1 C s
107 1.540563 4 C dxz 113 -1.036170 4 C dxz
159 1.014176 6 N s 11 0.967646 1 C px
188 -0.841504 7 N s 20 -0.786379 1 C dxz
156 -0.747116 6 N px 39 -0.731772 2 O s
Vector 158 Occ=0.000000D+00 E= 3.321512D+00
MO Center= -1.5D-01, 3.6D-02, 1.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.012950 2 O s 184 1.786982 7 N s
68 -1.457628 3 N s 11 -1.349733 1 C px
109 -1.195292 4 C dyz 188 1.141722 7 N s
43 -1.097838 2 O s 22 1.053082 1 C dyz
155 -1.016198 6 N s 215 0.873883 9 H s
Vector 159 Occ=0.000000D+00 E= 3.371923D+00
MO Center= -2.1D-01, -6.1D-01, -7.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.775162 1 C s 39 2.619019 2 O s
184 -1.579511 7 N s 12 1.532296 1 C py
205 -1.326409 8 H s 20 1.181008 1 C dxz
101 1.173426 4 C s 26 -1.138392 1 C dxz
69 -1.122595 3 N px 215 -1.103402 9 H s
Vector 160 Occ=0.000000D+00 E= 3.382230D+00
MO Center= -2.4D-01, -2.4D-03, -9.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.596942 4 C s 10 -4.120010 1 C s
184 2.700371 7 N s 99 -2.505156 4 C py
155 -2.237549 6 N s 68 -1.652881 3 N s
39 1.465597 2 O s 159 -1.448265 6 N s
11 -1.436840 1 C px 188 1.427917 7 N s
Vector 161 Occ=0.000000D+00 E= 3.396840D+00
MO Center= -1.0D-01, 1.7D-01, -3.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.772062 3 N s 97 -4.401986 4 C s
10 -3.341234 1 C s 12 -1.773549 1 C py
69 1.778234 3 N px 156 -1.543748 6 N px
155 1.529039 6 N s 159 1.498291 6 N s
99 1.450406 4 C py 126 1.435685 5 O s
Vector 162 Occ=0.000000D+00 E= 3.440609D+00
MO Center= -6.5D-02, 1.2D-01, -2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.825729 6 N s 184 -4.116146 7 N s
68 3.030539 3 N s 126 -2.555057 5 O s
99 2.499688 4 C py 25 2.481529 1 C dxy
98 -2.370552 4 C px 156 -2.375539 6 N px
97 -2.226677 4 C s 11 2.183441 1 C px
Vector 163 Occ=0.000000D+00 E= 3.472975D+00
MO Center= -1.0D-01, 2.1D-01, -4.2D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.212245 6 N s 184 -2.199016 7 N s
126 -1.948243 5 O s 98 -1.611023 4 C px
112 1.481504 4 C dxy 68 -1.468835 3 N s
12 1.413856 1 C py 10 1.310941 1 C s
109 1.188080 4 C dyz 39 1.162867 2 O s
Vector 164 Occ=0.000000D+00 E= 3.542034D+00
MO Center= -1.5D-01, 2.2D-01, -8.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.808959 3 N s 69 2.538265 3 N px
99 2.237033 4 C py 112 -2.227807 4 C dxy
25 2.043019 1 C dxy 94 1.964784 4 C px
98 1.880045 4 C px 39 1.699375 2 O s
27 -1.636815 1 C dyy 72 1.606152 3 N s
Vector 165 Occ=0.000000D+00 E= 3.557204D+00
MO Center= 1.3D-01, -1.2D-02, -7.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.241514 1 C s 72 -2.731686 3 N s
69 -2.666213 3 N px 159 2.613753 6 N s
155 -2.518578 6 N s 70 2.394373 3 N py
68 -2.281069 3 N s 215 -2.124259 9 H s
126 1.924879 5 O s 225 1.752292 10 H s
Vector 166 Occ=0.000000D+00 E= 3.578409D+00
MO Center= -1.6D-01, 2.3D-01, 8.2D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.380873 4 C s 155 -2.790752 6 N s
70 -2.666347 3 N py 10 -2.457315 1 C s
99 -2.295492 4 C py 215 -2.202970 9 H s
39 -1.940374 2 O s 72 -1.921186 3 N s
126 1.888966 5 O s 188 1.855207 7 N s
Vector 167 Occ=0.000000D+00 E= 3.654480D+00
MO Center= 1.2D-01, -7.6D-01, -4.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.649670 7 N s 39 -5.080900 2 O s
155 -3.741857 6 N s 159 -3.482699 6 N s
188 3.264156 7 N s 126 3.223842 5 O s
185 -2.787317 7 N px 7 -2.552958 1 C px
41 -2.424957 2 O py 101 2.391522 4 C s
Vector 168 Occ=0.000000D+00 E= 3.674651D+00
MO Center= 7.2D-02, 3.6D-01, -1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.190521 5 O s 10 3.102062 1 C s
184 -1.954744 7 N s 188 -1.923009 7 N s
215 -1.806605 9 H s 95 1.661993 4 C py
159 1.622340 6 N s 114 1.428011 4 C dyy
99 1.402383 4 C py 72 -1.363797 3 N s
Vector 169 Occ=0.000000D+00 E= 3.694262D+00
MO Center= 3.8D-01, 1.3D-01, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.760469 2 O s 10 -2.317704 1 C s
97 -1.752379 4 C s 68 -1.673565 3 N s
8 1.627201 1 C py 184 -1.529547 7 N s
112 1.486656 4 C dxy 126 1.333532 5 O s
24 1.043963 1 C dxx 95 -1.020240 4 C py
Vector 170 Occ=0.000000D+00 E= 3.767678D+00
MO Center= -2.0D-01, -5.9D-03, -4.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.690794 4 C s 10 2.282268 1 C s
68 -2.079771 3 N s 126 1.992485 5 O s
99 -1.919622 4 C py 155 -1.920629 6 N s
156 1.809059 6 N px 159 -1.404130 6 N s
225 -1.331102 10 H s 69 -1.101523 3 N px
Vector 171 Occ=0.000000D+00 E= 3.798666D+00
MO Center= -9.8D-01, -2.0D+00, 3.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.900732 5 O s 12 1.840706 1 C py
159 1.835402 6 N s 10 1.807523 1 C s
188 -1.549676 7 N s 184 -1.539231 7 N s
155 1.383193 6 N s 25 -1.284192 1 C dxy
68 -1.006969 3 N s 39 0.970040 2 O s
Vector 172 Occ=0.000000D+00 E= 3.854159D+00
MO Center= -4.5D-01, -1.6D-01, 6.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.400132 3 N s 99 3.651976 4 C py
126 -3.204407 5 O s 69 3.060827 3 N px
155 2.957767 6 N s 97 -2.902849 4 C s
10 -2.694796 1 C s 72 2.665282 3 N s
12 -2.343193 1 C py 156 -1.955668 6 N px
Vector 173 Occ=0.000000D+00 E= 3.910917D+00
MO Center= 3.2D-01, 6.7D-01, 2.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.465058 4 C s 184 2.958177 7 N s
112 -2.153793 4 C dxy 226 -1.977021 10 H s
157 1.885794 6 N py 188 1.884383 7 N s
93 -1.799642 4 C s 111 -1.658133 4 C dxx
160 1.582261 6 N px 70 1.390234 3 N py
Vector 174 Occ=0.000000D+00 E= 3.945549D+00
MO Center= 6.1D-01, -4.8D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.687963 7 N s 155 -2.043183 6 N s
68 -1.952337 3 N s 97 1.715425 4 C s
99 -1.706444 4 C py 188 1.632617 7 N s
126 1.597046 5 O s 11 -1.370380 1 C px
159 -1.247175 6 N s 39 -1.152084 2 O s
Vector 175 Occ=0.000000D+00 E= 3.982715D+00
MO Center= -2.0D-01, -8.2D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.199820 3 N s 155 2.948293 6 N s
99 2.761483 4 C py 69 2.342119 3 N px
126 -2.346663 5 O s 184 -2.089667 7 N s
97 -1.850833 4 C s 11 1.495255 1 C px
72 1.300891 3 N s 73 1.295280 3 N px
Vector 176 Occ=0.000000D+00 E= 4.054708D+00
MO Center= -1.6D-01, 1.0D-01, -2.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.491858 3 N s 39 -1.787764 2 O s
25 1.739655 1 C dxy 69 1.585055 3 N px
216 1.427786 9 H s 12 -1.374449 1 C py
73 1.276990 3 N px 226 -1.218216 10 H s
72 1.166182 3 N s 99 0.949499 4 C py
Vector 177 Occ=0.000000D+00 E= 4.078751D+00
MO Center= -4.1D-01, -1.2D-01, -1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.190962 1 C s 25 1.480726 1 C dxy
39 -1.263886 2 O s 72 -1.218645 3 N s
70 -1.188979 3 N py 97 1.144202 4 C s
215 -1.146374 9 H s 67 -1.012705 3 N pz
69 -0.986849 3 N px 71 0.888046 3 N pz
Vector 178 Occ=0.000000D+00 E= 4.102181D+00
MO Center= 8.3D-01, 2.6D-02, 3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.199831 1 C dxy 39 -1.200581 2 O s
184 1.015881 7 N s 154 -1.000241 6 N pz
157 0.953726 6 N py 158 0.904963 6 N pz
183 0.813637 7 N pz 27 0.773721 1 C dyy
159 0.771072 6 N s 150 0.764516 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.139203D+00
MO Center= 1.2D-01, 3.1D-01, -1.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.539071 3 N s 98 -2.634056 4 C px
12 -2.449597 1 C py 155 2.439680 6 N s
157 2.092243 6 N py 156 -2.013092 6 N px
126 -1.993803 5 O s 159 1.998210 6 N s
69 1.957112 3 N px 184 1.914422 7 N s
Vector 180 Occ=0.000000D+00 E= 4.187224D+00
MO Center= -8.3D-01, -1.4D+00, 1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.880920 4 C s 72 -2.425456 3 N s
99 -1.623885 4 C py 184 1.441872 7 N s
70 -1.428677 3 N py 206 -1.393569 8 H s
101 1.363971 4 C s 157 1.354212 6 N py
215 -1.233612 9 H s 225 -1.116973 10 H s
Vector 181 Occ=0.000000D+00 E= 4.235561D+00
MO Center= 5.0D-01, -1.1D-01, 6.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.188215 6 N s 68 4.070580 3 N s
156 -2.555870 6 N px 114 -2.383957 4 C dyy
99 2.293359 4 C py 69 2.224810 3 N px
93 -2.011640 4 C s 226 1.997922 10 H s
27 -1.800974 1 C dyy 184 1.780168 7 N s
Vector 182 Occ=0.000000D+00 E= 4.243025D+00
MO Center= -9.5D-01, -4.4D-01, 5.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.540914 1 C s 99 1.982623 4 C py
70 1.774959 3 N py 126 -1.498876 5 O s
14 1.485200 1 C s 27 1.488509 1 C dyy
83 1.467277 3 N dxy 157 -1.331075 6 N py
24 -1.234696 1 C dxx 184 -1.217817 7 N s
Vector 183 Occ=0.000000D+00 E= 4.311192D+00
MO Center= 5.8D-01, 6.5D-01, -1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.432187 4 C s 68 -4.857464 3 N s
69 -3.383664 3 N px 156 3.343744 6 N px
155 -2.674744 6 N s 99 -2.479918 4 C py
114 2.423199 4 C dyy 10 2.202129 1 C s
112 -2.127494 4 C dxy 12 1.545028 1 C py
Vector 184 Occ=0.000000D+00 E= 4.870906D+00
MO Center= 2.5D-01, 3.0D-02, 1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.723593 7 N s 80 1.276365 3 N dyz
167 1.016524 6 N dyz 11 -0.911593 1 C px
86 -0.869131 3 N dyz 173 -0.842130 6 N dyz
196 0.773830 7 N dyz 202 -0.690109 7 N dyz
185 -0.667850 7 N px 70 0.639868 3 N py
Vector 185 Occ=0.000000D+00 E= 4.904723D+00
MO Center= 1.1D+00, -7.7D-02, 2.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.347485 1 C s 10 -1.283822 1 C s
184 -1.229704 7 N s 165 1.194312 6 N dxz
24 1.038825 1 C dxx 194 0.959278 7 N dxz
68 0.898888 3 N s 97 -0.897300 4 C s
171 -0.851577 6 N dxz 196 0.851819 7 N dyz
Vector 186 Occ=0.000000D+00 E= 4.912666D+00
MO Center= 9.0D-01, -2.9D-01, 5.1D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.110719 1 C s 184 -3.053259 7 N s
24 2.305896 1 C dxx 27 2.107205 1 C dyy
181 1.832426 7 N px 185 1.819586 7 N px
10 -1.690130 1 C s 198 -1.515859 7 N dxx
43 1.441825 2 O s 7 1.403414 1 C px
Vector 187 Occ=0.000000D+00 E= 4.949725D+00
MO Center= 3.0D-01, -2.3D-01, 6.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.006155 1 C s 184 -2.383518 7 N s
97 -2.271011 4 C s 155 1.687326 6 N s
93 1.416662 4 C s 66 -1.285962 3 N py
83 -1.212094 3 N dxy 95 -1.159436 4 C py
6 -1.025108 1 C s 196 0.993537 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.960973D+00
MO Center= 8.1D-01, -4.4D-01, 4.1D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.842218 1 C s 97 -1.649169 4 C s
184 -1.466374 7 N s 155 1.406661 6 N s
196 -1.161109 7 N dyz 194 1.125653 7 N dxz
200 -0.833261 7 N dxz 202 0.779846 7 N dyz
6 -0.732228 1 C s 93 0.722433 4 C s
Vector 189 Occ=0.000000D+00 E= 5.005216D+00
MO Center= 2.7D-01, 3.8D-01, 2.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.374269 4 C s 167 1.249307 6 N dyz
184 1.248253 7 N s 80 -1.117823 3 N dyz
155 -1.106139 6 N s 70 -1.054299 3 N py
68 -1.034778 3 N s 173 -1.038674 6 N dyz
86 1.024183 3 N dyz 99 -0.852726 4 C py
Vector 190 Occ=0.000000D+00 E= 5.051779D+00
MO Center= -6.0D-01, -4.9D-02, 7.1D-04, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.840818 7 N s 68 1.903028 3 N s
78 1.603481 3 N dxz 84 -1.491087 3 N dxz
69 1.464290 3 N px 10 -1.274954 1 C s
157 0.910240 6 N py 12 -0.860880 1 C py
27 -0.750889 1 C dyy 186 0.656090 7 N py
Vector 191 Occ=0.000000D+00 E= 5.075194D+00
MO Center= 6.3D-01, 5.6D-02, 4.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.290556 7 N s 97 1.209090 4 C s
165 -1.167493 6 N dxz 171 1.163276 6 N dxz
194 1.095098 7 N dxz 200 -1.070286 7 N dxz
10 0.996732 1 C s 68 -0.959394 3 N s
26 -0.795384 1 C dxz 80 -0.717935 3 N dyz
Vector 192 Occ=0.000000D+00 E= 5.089483D+00
MO Center= 1.3D-01, 4.6D-01, 4.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.624432 3 N s 184 2.676677 7 N s
97 -2.320926 4 C s 188 -2.119481 7 N s
157 2.088421 6 N py 159 1.872179 6 N s
186 1.684395 7 N py 126 1.552733 5 O s
10 -1.444112 1 C s 155 -1.360945 6 N s
Vector 193 Occ=0.000000D+00 E= 5.111221D+00
MO Center= 1.6D-01, -4.3D-01, -1.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.757534 3 N s 184 2.165932 7 N s
10 -2.135755 1 C s 155 1.975980 6 N s
188 1.767208 7 N s 185 -1.489149 7 N px
97 -1.481207 4 C s 159 -1.476498 6 N s
215 -1.272222 9 H s 25 -1.042324 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.129585D+00
MO Center= -2.4D-01, -3.9D-01, -3.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.651937 3 N s 69 1.646088 3 N px
99 1.509528 4 C py 184 -1.486324 7 N s
215 1.429314 9 H s 64 -1.350828 3 N s
82 -1.286707 3 N dxx 155 -1.236172 6 N s
6 -1.083597 1 C s 98 0.998746 4 C px
Vector 195 Occ=0.000000D+00 E= 5.141733D+00
MO Center= 5.2D-01, -1.1D-01, 3.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.342925 6 N s 170 -2.049876 6 N dxy
93 -1.525559 4 C s 157 1.532681 6 N py
156 -1.523285 6 N px 126 1.369273 5 O s
14 -1.355732 1 C s 98 -1.313763 4 C px
101 1.231581 4 C s 111 -1.226685 4 C dxx
Vector 196 Occ=0.000000D+00 E= 5.206864D+00
MO Center= -4.1D-01, 2.1D+00, -2.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.494319 5 O pz 121 -1.207646 5 O pz
129 -0.874612 5 O pz 10 0.692292 1 C s
133 0.504816 5 O pz 84 -0.492920 3 N dxz
171 0.477377 6 N dxz 104 -0.470169 4 C pz
78 0.426204 3 N dxz 165 -0.374697 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.235581D+00
MO Center= -1.7D-01, 1.3D-01, 1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.871124 7 N s 83 -2.748523 3 N dxy
99 -2.136040 4 C py 126 1.898100 5 O s
170 -1.847077 6 N dxy 77 1.587539 3 N dxy
12 -1.562324 1 C py 157 1.380154 6 N py
43 -1.243873 2 O s 199 -1.248960 7 N dxy
Vector 198 Occ=0.000000D+00 E= 5.276693D+00
MO Center= 8.0D-01, -1.5D-01, 1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.089980 6 N s 184 -5.610410 7 N s
159 -3.070777 6 N s 186 -2.634074 7 N py
12 2.249618 1 C py 188 2.197316 7 N s
39 1.880741 2 O s 199 1.688028 7 N dxy
190 1.442465 7 N py 99 1.408731 4 C py
Vector 199 Occ=0.000000D+00 E= 5.306819D+00
MO Center= 1.6D-01, -9.9D-02, 2.8D-05, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.475054 7 N s 155 3.235594 6 N s
126 -1.602506 5 O s 99 1.589732 4 C py
156 -1.327733 6 N px 98 -1.317286 4 C px
159 1.151538 6 N s 186 -1.018293 7 N py
172 -1.011931 6 N dyy 157 -1.005738 6 N py
Vector 200 Occ=0.000000D+00 E= 5.322300D+00
MO Center= 4.6D-01, -2.7D-01, -3.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.484144 7 N s 101 2.274812 4 C s
11 -2.080077 1 C px 97 1.999444 4 C s
159 -1.953261 6 N s 14 -1.751241 1 C s
93 -1.689781 4 C s 184 1.516779 7 N s
185 -1.459313 7 N px 83 1.360390 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.390120D+00
MO Center= -2.1D-01, 1.0D+00, -1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.432424 7 N s 10 2.249179 1 C s
159 1.880051 6 N s 14 1.705784 1 C s
11 1.429743 1 C px 70 -1.335505 3 N py
101 -1.308415 4 C s 98 -1.239384 4 C px
97 -1.127577 4 C s 6 -1.100004 1 C s
Vector 202 Occ=0.000000D+00 E= 5.591668D+00
MO Center= 9.0D-01, -4.5D-01, 1.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.951321 7 N s 155 -3.419972 6 N s
159 3.136872 6 N s 188 -2.914921 7 N s
25 2.201108 1 C dxy 101 -2.099048 4 C s
97 -2.012480 4 C s 180 -1.959169 7 N s
225 1.549291 10 H s 14 1.536668 1 C s
Vector 203 Occ=0.000000D+00 E= 5.728464D+00
MO Center= 2.1D-01, 2.0D-01, 9.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.660357 9 H s 72 2.451851 3 N s
112 -2.051545 4 C dxy 152 1.758826 6 N px
10 -1.705911 1 C s 184 1.709635 7 N s
159 -1.649029 6 N s 225 -1.589202 10 H s
69 1.488325 3 N px 65 1.453128 3 N px
Vector 204 Occ=0.000000D+00 E= 5.795293D+00
MO Center= -7.2D-03, 1.5D-01, -4.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.812849 7 N s 159 -2.378237 6 N s
98 1.798963 4 C px 114 -1.767969 4 C dyy
126 1.594712 5 O s 97 1.563191 4 C s
112 -1.545370 4 C dxy 156 1.550568 6 N px
170 1.525416 6 N dxy 225 -1.497085 10 H s
Vector 205 Occ=0.000000D+00 E= 5.830325D+00
MO Center= -6.3D-02, -1.4D+00, 3.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.981628 7 N s 11 -1.311673 1 C px
25 -1.308092 1 C dxy 27 -1.301568 1 C dyy
159 -1.306060 6 N s 205 -1.215516 8 H s
12 -1.091654 1 C py 38 1.057336 2 O pz
101 0.979023 4 C s 36 -0.945988 2 O px
Vector 206 Occ=0.000000D+00 E= 5.902484D+00
MO Center= -1.6D-01, -1.3D-01, -1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.536879 6 N s 112 2.230309 4 C dxy
184 -2.047228 7 N s 7 1.514102 1 C px
11 1.505847 1 C px 27 -1.431975 1 C dyy
188 -1.273657 7 N s 25 1.253963 1 C dxy
82 1.254477 3 N dxx 114 -1.253409 4 C dyy
Vector 207 Occ=0.000000D+00 E= 5.983619D+00
MO Center= 2.5D-01, 3.8D-01, 2.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.731072 3 N s 225 3.212779 10 H s
155 -2.806552 6 N s 215 -2.774543 9 H s
170 -2.347825 6 N dxy 82 1.726935 3 N dxx
159 1.573453 6 N s 156 -1.564953 6 N px
226 1.511993 10 H s 160 -1.458777 6 N px
Vector 208 Occ=0.000000D+00 E= 6.242567D+00
MO Center= -3.0D-01, -1.7D+00, -4.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.271896 3 N s 155 1.979050 6 N s
27 -1.849068 1 C dyy 37 1.568231 2 O py
8 1.509757 1 C py 25 -1.292644 1 C dxy
36 1.226350 2 O px 7 1.109933 1 C px
170 1.092508 6 N dxy 93 -0.946851 4 C s
Vector 209 Occ=0.000000D+00 E= 6.601376D+00
MO Center= -3.6D-01, 1.8D+00, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.371968 4 C dyy 95 2.849215 4 C py
124 2.370001 5 O py 112 -2.228008 4 C dxy
93 2.189780 4 C s 126 -1.739562 5 O s
143 -1.676796 5 O dyy 155 -1.528871 6 N s
128 1.483026 5 O py 159 1.269120 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843470D+00
MO Center= -4.8D-01, 2.3D+00, -3.0D-02, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.876713 5 O dxz 142 -0.982474 5 O dxz
138 0.574469 5 O dyz 113 0.503852 4 C dxz
144 -0.300872 5 O dyz 86 0.232616 3 N dyz
171 0.169426 6 N dxz 173 -0.168015 6 N dyz
158 -0.148778 6 N pz 115 0.140957 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.904118D+00
MO Center= -4.8D-01, 1.7D+00, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.200870 4 C dyy 112 1.128071 4 C dxy
126 1.005218 5 O s 139 -0.845243 5 O dzz
134 0.832489 5 O dxx 95 -0.819823 4 C py
188 0.820729 7 N s 159 -0.792978 6 N s
99 -0.775606 4 C py 93 -0.657329 4 C s
Vector 212 Occ=0.000000D+00 E= 6.924005D+00
MO Center= -4.8D-01, -1.6D+00, -8.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.962803 1 C dxy 47 -0.882751 2 O dxx
52 0.878883 2 O dzz 24 -0.788240 1 C dxx
58 -0.644394 2 O dzz 85 0.603812 3 N dyy
27 0.541716 1 C dyy 48 0.516618 2 O dxy
12 -0.509495 1 C py 53 0.493796 2 O dxx
Vector 213 Occ=0.000000D+00 E= 6.987691D+00
MO Center= -5.0D-01, -2.2D+00, -9.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.929311 2 O dyz 184 -1.748316 7 N s
57 -1.360096 2 O dyz 11 0.914888 1 C px
68 0.906386 3 N s 39 -0.659248 2 O s
28 -0.626185 1 C dyz 42 -0.598287 2 O pz
27 0.540960 1 C dyy 205 0.492922 8 H s
Vector 214 Occ=0.000000D+00 E= 7.086932D+00
MO Center= -4.8D-01, 2.2D+00, -3.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.907155 5 O dyz 144 -1.422248 5 O dyz
115 -0.999721 4 C dyz 136 -0.571197 5 O dxz
129 0.539086 5 O pz 142 0.427468 5 O dxz
113 0.340843 4 C dxz 84 -0.288346 3 N dxz
51 0.278286 2 O dyz 171 0.252944 6 N dxz
Vector 215 Occ=0.000000D+00 E= 7.124099D+00
MO Center= -5.0D-01, -2.2D+00, -8.8D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.988563 2 O s 25 -1.857682 1 C dxy
49 1.443943 2 O dxz 205 -1.267241 8 H s
24 -1.057777 1 C dxx 40 -1.038569 2 O px
55 -1.037841 2 O dxz 48 0.997095 2 O dxy
41 0.935921 2 O py 54 -0.845932 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.269569D+00
MO Center= -4.9D-01, -6.2D-01, -6.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.726177 2 O s 126 3.123961 5 O s
27 -1.573378 1 C dyy 114 -1.549212 4 C dyy
128 -1.474185 5 O py 159 -1.387354 6 N s
48 -1.328440 2 O dxy 54 1.314563 2 O dxy
6 -1.240521 1 C s 41 1.217328 2 O py
Vector 217 Occ=0.000000D+00 E= 7.307023D+00
MO Center= -4.7D-01, 2.3D+00, -3.0D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.417134 4 C dxy 135 -1.703281 5 O dxy
141 1.631650 5 O dxy 184 -1.071155 7 N s
127 -1.043925 5 O px 159 0.935964 6 N s
114 0.806307 4 C dyy 111 -0.711546 4 C dxx
64 -0.673566 3 N s 151 0.622444 6 N s
Vector 218 Occ=0.000000D+00 E= 7.362280D+00
MO Center= -4.9D-01, 3.0D-01, -4.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.802663 5 O s 39 -4.296025 2 O s
99 -2.851852 4 C py 128 -2.415797 5 O py
114 -2.276812 4 C dyy 184 2.280000 7 N s
12 -1.858153 1 C py 159 -1.810896 6 N s
111 -1.701499 4 C dxx 93 -1.569143 4 C s
Vector 219 Occ=0.000000D+00 E= 7.424715D+00
MO Center= -5.0D-01, -1.9D+00, -9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.100356 2 O s 126 -3.108180 5 O s
12 2.622499 1 C py 41 2.318874 2 O py
27 -1.557576 1 C dyy 99 1.464721 4 C py
114 1.424894 4 C dyy 6 -1.392801 1 C s
40 1.314938 2 O px 128 1.296545 5 O py
Vector 220 Occ=0.000000D+00 E= 8.782975D+00
MO Center= -6.8D-02, -8.4D-01, -1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.003890 1 C s 6 5.511210 1 C s
97 3.462793 4 C s 18 -3.080606 1 C dxx
23 -3.083616 1 C dzz 21 -3.050809 1 C dyy
27 -3.014104 1 C dyy 24 -2.971509 1 C dxx
29 -2.898126 1 C dzz 72 -2.107075 3 N s
Vector 221 Occ=0.000000D+00 E= 8.872110D+00
MO Center= -1.3D-01, 1.0D+00, -5.3D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.012231 4 C s 93 5.442751 4 C s
159 -3.807709 6 N s 114 -3.203222 4 C dyy
188 3.210376 7 N s 108 -3.054256 4 C dyy
110 -3.017345 4 C dzz 105 -2.990098 4 C dxx
116 -2.841387 4 C dzz 111 -2.810034 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273001D+01
MO Center= 1.1D+00, -1.2D-01, 1.6D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.015604 7 N s 155 -5.982708 6 N s
188 -5.038114 7 N s 180 4.800901 7 N s
159 4.429786 6 N s 151 -3.912935 6 N s
14 2.762899 1 C s 101 -2.487482 4 C s
192 -2.447446 7 N dxx 197 -2.457265 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.280054D+01
MO Center= -8.8D-01, 3.3D-02, 9.7D-03, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.702847 3 N s 64 6.459219 3 N s
81 -3.268622 3 N dzz 79 -3.227896 3 N dyy
76 -3.203017 3 N dxx 82 -2.985479 3 N dxx
85 -2.915931 3 N dyy 87 -2.805061 3 N dzz
72 -1.950870 3 N s 60 -1.882733 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287177D+01
MO Center= 1.1D+00, 7.9D-02, 1.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.225461 6 N s 155 4.993811 6 N s
180 4.711115 7 N s 184 4.043744 7 N s
166 -2.524818 6 N dyy 168 -2.482951 6 N dzz
163 -2.443656 6 N dxx 195 -2.183488 7 N dyy
172 -2.152052 6 N dyy 197 -2.108343 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.766997D+01
MO Center= -5.0D-01, -1.8D+00, -9.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.281126 2 O s 39 6.116671 2 O s
47 -3.142265 2 O dxx 50 -3.156681 2 O dyy
52 -3.148149 2 O dzz 53 -2.638932 2 O dxx
56 -2.638830 2 O dyy 58 -2.630475 2 O dzz
122 2.565466 5 O s 43 -2.372269 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777875D+01
MO Center= -4.9D-01, 1.9D+00, -3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.943858 5 O s 122 7.041748 5 O s
137 -3.161909 5 O dyy 134 -3.143413 5 O dxx
139 -3.149150 5 O dzz 39 -2.878128 2 O s
99 -2.808635 4 C py 140 -2.786456 5 O dxx
145 -2.782589 5 O dzz 143 -2.646879 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.576557D+01
MO Center= -1.1D-01, 8.3D-01, -3.7D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.453950 4 C s 93 4.743586 4 C s
159 -4.537119 6 N s 89 -4.210971 4 C s
188 3.966270 7 N s 10 -3.754922 1 C s
111 -3.146767 4 C dxx 114 -3.134588 4 C dyy
116 -3.112358 4 C dzz 110 -2.657203 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.582049D+01
MO Center= -7.3D-02, -6.7D-01, -1.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.906241 1 C s 97 5.723280 4 C s
6 4.856133 1 C s 2 -4.219751 1 C s
29 -3.135091 1 C dzz 27 -2.985301 1 C dyy
24 -2.932339 1 C dxx 23 -2.661726 1 C dzz
72 -2.604206 3 N s 18 -2.560610 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.021798D+01
MO Center= 8.1D-01, -2.7D-01, 1.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.641695 7 N s 180 4.151081 7 N s
188 -3.596765 7 N s 176 -3.433422 7 N s
68 3.207428 3 N s 155 3.038651 6 N s
151 2.678013 6 N s 147 -2.133301 6 N s
201 -2.114213 7 N dyy 203 -2.058066 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.119414D+01
MO Center= 8.6D-01, 3.3D-02, 1.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.115320 7 N s 155 6.955260 6 N s
188 5.653130 7 N s 159 -4.879987 6 N s
68 4.055678 3 N s 147 -3.079683 6 N s
101 3.056322 4 C s 151 2.967853 6 N s
180 -2.912065 7 N s 14 -2.807085 1 C s
Vector 231 Occ=0.000000D+00 E= 5.127608D+01
MO Center= -2.7D-01, 2.3D-01, 1.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.952619 3 N s 155 -4.571112 6 N s
64 4.057078 3 N s 60 -3.749622 3 N s
159 3.262626 6 N s 82 -2.780140 3 N dxx
72 -2.726711 3 N s 151 -2.732905 6 N s
85 -2.615761 3 N dyy 147 2.488361 6 N s
Vector 232 Occ=0.000000D+00 E= 6.704030D+01
MO Center= -4.9D-01, 1.9D-01, -6.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.397830 5 O s 39 3.980778 2 O s
122 3.741408 5 O s 35 3.629236 2 O s
118 -3.175664 5 O s 31 -2.959666 2 O s
117 1.987937 5 O s 140 -1.864441 5 O dxx
145 -1.868639 5 O dzz 30 1.850979 2 O s
Vector 233 Occ=0.000000D+00 E= 6.737317D+01
MO Center= -4.9D-01, -1.5D-01, -6.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.093904 5 O s 39 -5.394193 2 O s
35 -3.757056 2 O s 122 3.350616 5 O s
31 3.200514 2 O s 118 -2.973646 5 O s
184 2.615857 7 N s 99 -2.459674 4 C py
155 -2.252438 6 N s 30 -1.993523 2 O s
center of mass
--------------
x = 0.00834437 y = 0.02494271 z = -0.02436398
moments of inertia (a.u.)
------------------
804.294771622472 -11.537498848086 -4.271383402193
-11.537498848086 237.430167095250 -4.584416929521
-4.271383402193 -4.584416929521 1038.389230308019
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.753549 -0.054782 -0.054782 -0.643986
1 0 1 0 -0.924488 -0.531070 -0.531070 0.137653
1 0 0 1 0.310060 0.595646 0.595646 -0.881231
2 2 0 0 -23.840018 -78.857267 -78.857267 133.874515
2 1 1 0 7.802173 -3.665302 -3.665302 15.132776
2 1 0 1 -0.704664 -1.187642 -1.187642 1.670620
2 0 2 0 -36.444038 -225.544087 -225.544087 414.644136
2 0 1 1 -2.027915 -1.002532 -1.002532 -0.022851
2 0 0 2 -29.478386 -15.453940 -15.453940 1.429494
Line search:
step= 1.00 grad=-7.9D-05 hess= 1.6D-05 energy= -392.700862 mode=downhill
new step= 2.44 predicted energy= -392.700895
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 C 6.0000 -0.07638913 -1.03992083 -0.03349558
2 O 8.0000 -0.52473308 -2.29912796 -0.11663829
3 N 7.0000 -0.91643999 0.04906120 -0.00328482
4 C 6.0000 -0.12383324 1.20258088 -0.00034420
5 O 8.0000 -0.47512088 2.35597289 -0.02911885
6 N 7.0000 1.13638260 0.66395554 0.03084823
7 N 7.0000 1.16039508 -0.71848464 0.00812309
8 H 1.0000 -1.16747173 -2.46815398 0.57902575
9 H 1.0000 -1.90122048 0.05992575 -0.20192496
10 H 1.0000 1.98743679 1.19443927 0.03445843
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.3111292055
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-1.1698491979 0.3376098453 -1.3374177125
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 479.6
Time prior to 1st pass: 479.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.6989685093 -6.95D+02 4.64D-04 1.32D-02 486.4
d= 0,ls=0.0,diis 2 -392.7008191627 -1.85D-03 1.08D-04 3.48D-04 493.2
d= 0,ls=0.0,diis 3 -392.7008964353 -7.73D-05 2.65D-05 4.07D-05 500.0
d= 0,ls=0.0,diis 4 -392.7009000154 -3.58D-06 1.31D-05 2.52D-05 506.8
d= 0,ls=0.0,diis 5 -392.7009028161 -2.80D-06 4.00D-06 9.05D-07 513.6
d= 0,ls=0.0,diis 6 -392.7009029277 -1.12D-07 1.73D-06 2.08D-07 520.4
Total DFT energy = -392.700902927732
One electron energy = -1133.700728578878
Coulomb energy = 488.506428737776
Exchange-Corr. energy = -49.817732292128
Nuclear repulsion energy = 302.311129205497
Numeric. integr. density = 51.999999108578
Total iterative time = 40.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969941D+01
MO Center= -5.2D-01, -2.3D+00, -1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553967 2 O s 31 0.464499 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960495D+01
MO Center= -4.8D-01, 2.4D+00, -2.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553953 5 O s 118 0.464626 5 O s
126 0.029040 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482557D+01
MO Center= 1.1D+00, 6.6D-01, 3.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560353 6 N s 147 0.458807 6 N s
155 0.038891 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482188D+01
MO Center= -9.2D-01, 4.9D-02, -3.3D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560343 3 N s 60 0.458808 3 N s
68 0.038198 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479643D+01
MO Center= 1.2D+00, -7.2D-01, 8.1D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560362 7 N s 176 0.458774 7 N s
184 0.041340 7 N s 188 -0.030773 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069284D+01
MO Center= -7.7D-02, -1.0D+00, -3.3D-02, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563488 1 C s 2 0.450856 1 C s
10 0.066466 1 C s 88 -0.058199 4 C s
89 -0.046591 4 C s 6 0.028030 1 C s
188 -0.025004 7 N s
Vector 7 Occ=2.000000D+00 E=-1.069276D+01
MO Center= -1.2D-01, 1.2D+00, -6.9D-04, r^2= 8.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.563501 4 C s 89 0.450893 4 C s
97 0.068799 4 C s 1 0.058213 1 C s
2 0.046540 1 C s 93 0.026550 4 C s
Vector 8 Occ=2.000000D+00 E=-1.255696D+00
MO Center= -2.5D-01, -1.2D+00, -9.9D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.382352 2 O s 39 0.235724 2 O s
6 0.210435 1 C s 64 0.166302 3 N s
180 0.153263 7 N s 151 0.145749 6 N s
31 -0.130809 2 O s 93 0.107615 4 C s
10 0.093651 1 C s 2 -0.087796 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209739D+00
MO Center= -1.1D-01, -2.2D-02, -2.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300165 2 O s 122 -0.225243 5 O s
39 0.219470 2 O s 151 -0.219955 6 N s
93 -0.202450 4 C s 126 -0.173406 5 O s
64 -0.146397 3 N s 180 -0.120986 7 N s
31 -0.102849 2 O s 97 -0.094303 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150427D+00
MO Center= -3.5D-02, 1.1D+00, -1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.393471 5 O s 126 0.261885 5 O s
180 -0.203544 7 N s 151 -0.168007 6 N s
118 -0.135445 5 O s 35 0.127792 2 O s
93 0.114772 4 C s 95 0.109616 4 C py
91 0.093172 4 C py 6 -0.087302 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047601D+00
MO Center= -2.7D-01, 8.7D-02, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424966 3 N s 151 -0.227385 6 N s
68 0.178310 3 N s 180 -0.173177 7 N s
60 -0.145843 3 N s 155 -0.123730 6 N s
59 -0.093952 3 N s 184 -0.086809 7 N s
122 -0.080397 5 O s 147 0.080351 6 N s
Vector 12 Occ=2.000000D+00 E=-9.440920D-01
MO Center= 6.2D-01, -7.7D-03, 8.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.303485 6 N s 180 -0.290883 7 N s
6 -0.221293 1 C s 155 0.149313 6 N s
122 -0.136787 5 O s 93 0.134030 4 C s
184 -0.124446 7 N s 147 -0.102485 6 N s
35 0.097214 2 O s 176 0.097609 7 N s
Vector 13 Occ=2.000000D+00 E=-7.664739D-01
MO Center= 1.1D-01, 3.5D-01, -1.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.270778 4 C s 152 -0.198726 6 N px
65 0.166510 3 N px 215 -0.146275 9 H s
148 -0.136235 6 N px 225 -0.136032 10 H s
61 0.116112 3 N px 64 -0.111324 3 N s
214 -0.105378 9 H s 68 -0.102114 3 N s
Vector 14 Occ=2.000000D+00 E=-7.506764D-01
MO Center= -2.2D-01, -9.1D-01, 8.5D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.275109 1 C s 37 0.178029 2 O py
180 -0.172622 7 N s 66 -0.139834 3 N py
153 0.135991 6 N py 33 0.120373 2 O py
205 -0.118093 8 H s 36 0.116497 2 O px
41 0.115079 2 O py 94 0.109893 4 C px
Vector 15 Occ=2.000000D+00 E=-6.951377D-01
MO Center= -5.3D-01, -6.5D-01, -1.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.202286 3 N py 8 -0.183330 1 C py
36 0.163067 2 O px 93 0.138748 4 C s
62 0.133361 3 N py 65 -0.124563 3 N px
4 -0.121476 1 C py 70 0.115386 3 N py
7 0.114774 1 C px 205 -0.114418 8 H s
Vector 16 Occ=2.000000D+00 E=-6.206252D-01
MO Center= 9.9D-02, -4.5D-01, 4.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.184390 6 N py 182 -0.162569 7 N py
38 0.150041 2 O pz 7 0.134920 1 C px
65 -0.133590 3 N px 149 0.120887 6 N py
181 -0.112091 7 N px 94 0.107982 4 C px
178 -0.108022 7 N py 42 0.107263 2 O pz
Vector 17 Occ=2.000000D+00 E=-6.021819D-01
MO Center= 1.5D-02, 2.3D-01, -4.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178341 6 N px 94 -0.158957 4 C px
65 0.144800 3 N px 215 -0.142858 9 H s
67 0.127132 3 N pz 225 0.123716 10 H s
148 0.119669 6 N px 9 0.114566 1 C pz
90 -0.106108 4 C px 156 0.100815 6 N px
Vector 18 Occ=2.000000D+00 E=-5.832268D-01
MO Center= 3.7D-01, -2.1D-02, -1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.161326 6 N px 225 0.160772 10 H s
37 -0.136993 2 O py 153 0.130577 6 N py
65 0.122426 3 N px 8 0.118596 1 C py
96 -0.108442 4 C pz 148 0.108958 6 N px
224 0.106836 10 H s 154 -0.105318 6 N pz
Vector 19 Occ=2.000000D+00 E=-5.429502D-01
MO Center= -3.2D-01, 1.1D-01, -6.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.215895 5 O s 124 0.201498 5 O py
39 0.186873 2 O s 93 -0.168492 4 C s
122 0.167578 5 O s 37 -0.166484 2 O py
38 -0.157741 2 O pz 120 0.141968 5 O py
35 0.133413 2 O s 41 -0.133579 2 O py
Vector 20 Occ=2.000000D+00 E=-5.260873D-01
MO Center= -4.1D-01, 7.5D-01, -9.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.226626 5 O py 126 0.225968 5 O s
38 0.186757 2 O pz 122 0.180362 5 O s
95 -0.173422 4 C py 120 0.160790 5 O py
128 0.146270 5 O py 42 0.145045 2 O pz
34 0.126360 2 O pz 39 -0.125124 2 O s
Vector 21 Occ=2.000000D+00 E=-4.731605D-01
MO Center= -3.2D-01, -1.1D+00, -3.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.289327 2 O px 40 0.248655 2 O px
32 0.195072 2 O px 37 -0.165115 2 O py
41 -0.160329 2 O py 125 -0.118920 5 O pz
33 -0.112152 2 O py 96 -0.106669 4 C pz
9 0.106009 1 C pz 159 -0.105431 6 N s
Vector 22 Occ=2.000000D+00 E=-4.344442D-01
MO Center= 1.8D-01, 2.4D-01, -2.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.226534 5 O pz 183 -0.210305 7 N pz
129 0.192241 5 O pz 187 -0.171819 7 N pz
154 -0.162567 6 N pz 121 0.151643 5 O pz
38 0.145002 2 O pz 158 -0.135778 6 N pz
179 -0.135846 7 N pz 96 0.131774 4 C pz
Vector 23 Occ=2.000000D+00 E=-4.251747D-01
MO Center= 8.6D-01, -1.5D-01, -4.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.267802 7 N px 180 0.252863 7 N s
185 0.227303 7 N px 184 0.215765 7 N s
177 0.187702 7 N px 123 0.145569 5 O px
182 -0.143142 7 N py 6 -0.137664 1 C s
151 -0.126492 6 N s 127 0.123936 5 O px
Vector 24 Occ=2.000000D+00 E=-4.005394D-01
MO Center= -3.1D-01, 3.3D-02, 7.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.316321 3 N pz 71 0.288009 3 N pz
63 0.204231 3 N pz 154 -0.200529 6 N pz
158 -0.182395 6 N pz 38 -0.128192 2 O pz
150 -0.128707 6 N pz 125 -0.111816 5 O pz
42 -0.107294 2 O pz 9 0.097772 1 C pz
Vector 25 Occ=2.000000D+00 E=-3.569259D-01
MO Center= -1.3D-01, 1.4D+00, -1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.350905 5 O px 127 0.319197 5 O px
119 0.237864 5 O px 184 -0.176265 7 N s
66 0.137966 3 N py 112 0.133988 4 C dxy
159 -0.130026 6 N s 181 -0.113142 7 N px
182 0.102663 7 N py 152 0.100665 6 N px
Vector 26 Occ=2.000000D+00 E=-2.962238D-01
MO Center= 3.4D-01, 3.5D-01, 1.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.244770 6 N pz 154 -0.237400 6 N pz
125 0.224152 5 O pz 183 0.217878 7 N pz
187 0.211818 7 N pz 129 0.207789 5 O pz
9 0.182942 1 C pz 13 0.164877 1 C pz
150 -0.154769 6 N pz 121 0.150532 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.318940D-02
MO Center= -2.1D+00, -1.9D+00, 7.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.455429 8 H s 188 -1.315527 7 N s
217 1.058021 9 H s 16 0.800999 1 C py
101 -0.795096 4 C s 15 0.495937 1 C px
72 -0.364316 3 N s 206 0.350433 8 H s
103 0.304061 4 C py 161 -0.290492 6 N py
Vector 28 Occ=0.000000D+00 E= 6.186521D-03
MO Center= 8.8D-01, 6.2D-01, -5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.872601 10 H s 188 -1.318955 7 N s
207 -1.217964 8 H s 217 1.122997 9 H s
160 -0.942369 6 N px 72 -0.906249 3 N s
14 0.897344 1 C s 161 -0.771296 6 N py
226 0.672850 10 H s 101 -0.528444 4 C s
Vector 29 Occ=0.000000D+00 E= 1.284300D-02
MO Center= -5.5D-01, 2.9D-02, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.575194 9 H s 227 -1.749197 10 H s
14 -1.679943 1 C s 73 1.533322 3 N px
188 1.495865 7 N s 160 1.233842 6 N px
207 -1.001949 8 H s 216 0.793708 9 H s
10 -0.737460 1 C s 102 0.721381 4 C px
Vector 30 Occ=0.000000D+00 E= 3.921340D-02
MO Center= -4.2D-01, -5.5D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.363894 1 C py 14 2.263977 1 C s
17 1.415012 1 C pz 72 -1.311574 3 N s
159 1.197998 6 N s 97 1.036123 4 C s
103 1.041192 4 C py 101 -0.992575 4 C s
73 -0.982204 3 N px 104 0.922761 4 C pz
Vector 31 Occ=0.000000D+00 E= 4.540484D-02
MO Center= 1.6D-01, -4.9D-01, -2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.686118 1 C s 101 4.779820 4 C s
72 -3.014072 3 N s 188 -2.219702 7 N s
159 -2.079677 6 N s 10 1.836015 1 C s
227 -1.477066 10 H s 97 1.288261 4 C s
207 -1.285100 8 H s 130 -1.196372 5 O s
Vector 32 Occ=0.000000D+00 E= 5.841687D-02
MO Center= 5.1D-01, 4.3D-02, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.951932 1 C py 15 -1.750586 1 C px
103 1.724318 4 C py 130 -1.675231 5 O s
14 1.248076 1 C s 72 -1.244614 3 N s
188 1.222611 7 N s 217 -1.182297 9 H s
190 -0.976988 7 N py 97 0.963240 4 C s
Vector 33 Occ=0.000000D+00 E= 6.290848D-02
MO Center= 4.1D-01, -3.0D-01, 1.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.268234 1 C px 188 -1.704040 7 N s
101 -1.658999 4 C s 72 1.250822 3 N s
130 1.231992 5 O s 217 1.187833 9 H s
103 -1.148120 4 C py 14 -1.065937 1 C s
16 -1.037253 1 C py 102 -1.012637 4 C px
Vector 34 Occ=0.000000D+00 E= 6.576596D-02
MO Center= -1.1D+00, -2.6D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.110637 3 N s 15 4.095948 1 C px
14 -3.933277 1 C s 130 -2.342424 5 O s
103 2.130411 4 C py 207 1.954560 8 H s
102 -1.766414 4 C px 43 1.255700 2 O s
190 1.258489 7 N py 74 -1.224723 3 N py
Vector 35 Occ=0.000000D+00 E= 7.913158D-02
MO Center= -2.5D-01, 2.6D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.773254 1 C py 101 -2.069885 4 C s
14 2.028518 1 C s 104 -1.815194 4 C pz
72 -1.779223 3 N s 17 1.586843 1 C pz
43 1.539052 2 O s 188 -1.535231 7 N s
207 0.899860 8 H s 102 -0.733838 4 C px
Vector 36 Occ=0.000000D+00 E= 8.278357D-02
MO Center= -1.8D-01, 8.4D-01, 3.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.361774 4 C s 159 -3.025802 6 N s
188 2.295788 7 N s 16 -2.144505 1 C py
102 1.840076 4 C px 14 -1.523848 1 C s
104 1.379883 4 C pz 15 -1.327299 1 C px
206 -0.715313 8 H s 74 0.709386 3 N py
Vector 37 Occ=0.000000D+00 E= 9.398942D-02
MO Center= -5.1D-01, -5.5D-01, 5.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.165399 1 C s 101 -6.311825 4 C s
159 5.008255 6 N s 103 3.915735 4 C py
207 -3.458605 8 H s 43 -2.964756 2 O s
188 -2.837962 7 N s 72 2.648187 3 N s
16 -2.618189 1 C py 160 -2.528861 6 N px
Vector 38 Occ=0.000000D+00 E= 1.042357D-01
MO Center= -4.3D-01, 8.5D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.132480 4 C px 159 -6.737046 6 N s
72 5.330475 3 N s 217 3.878143 9 H s
15 3.154825 1 C px 14 -3.132955 1 C s
227 -2.773472 10 H s 101 2.275244 4 C s
43 1.762938 2 O s 188 -1.555064 7 N s
Vector 39 Occ=0.000000D+00 E= 1.157362D-01
MO Center= 3.2D-01, -4.1D-02, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.886341 4 C s 14 -18.551163 1 C s
188 17.854531 7 N s 159 -14.841107 6 N s
16 -10.501038 1 C py 103 -8.670699 4 C py
161 4.437166 6 N py 190 4.156979 7 N py
189 -2.273102 7 N px 160 2.192609 6 N px
Vector 40 Occ=0.000000D+00 E= 1.292064D-01
MO Center= -6.8D-01, -2.0D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.443608 4 C s 14 -4.687800 1 C s
73 -4.510123 3 N px 97 2.162180 4 C s
10 2.000787 1 C s 74 -1.866905 3 N py
15 1.829264 1 C px 217 -1.807788 9 H s
216 -1.599498 9 H s 103 -1.452574 4 C py
Vector 41 Occ=0.000000D+00 E= 1.415760D-01
MO Center= -6.1D-01, 2.4D-02, -4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.601547 6 N s 188 -7.199046 7 N s
161 -3.974251 6 N py 73 -3.885106 3 N px
217 -3.241642 9 H s 10 2.693456 1 C s
190 -2.529992 7 N py 16 2.205622 1 C py
160 -2.166397 6 N px 72 -2.085892 3 N s
Vector 42 Occ=0.000000D+00 E= 1.444480D-01
MO Center= 4.0D-01, 5.4D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.649624 1 C s 101 -10.904658 4 C s
16 4.770220 1 C py 103 3.971836 4 C py
161 3.540572 6 N py 74 2.628406 3 N py
227 -2.135023 10 H s 160 2.020002 6 N px
217 -1.853186 9 H s 97 1.651414 4 C s
Vector 43 Occ=0.000000D+00 E= 1.523835D-01
MO Center= 1.3D+00, 6.1D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 5.798009 6 N px 101 4.268747 4 C s
72 4.060598 3 N s 14 -3.990625 1 C s
73 3.932374 3 N px 188 -3.887287 7 N s
227 -3.880066 10 H s 190 -2.338314 7 N py
159 2.305650 6 N s 226 -2.289385 10 H s
Vector 44 Occ=0.000000D+00 E= 1.712717D-01
MO Center= -3.5D-01, -8.6D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.004841 4 C s 188 -5.252907 7 N s
159 3.948663 6 N s 15 -3.567990 1 C px
72 -3.061975 3 N s 161 -2.490412 6 N py
206 -2.471354 8 H s 16 -2.431171 1 C py
190 -2.149720 7 N py 10 1.854000 1 C s
Vector 45 Occ=0.000000D+00 E= 1.893664D-01
MO Center= 6.1D-01, -3.7D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.837609 4 C s 189 2.643475 7 N px
160 -2.220292 6 N px 206 2.007804 8 H s
103 -1.969195 4 C py 43 -1.951605 2 O s
97 -1.919392 4 C s 10 1.802467 1 C s
16 -1.473722 1 C py 188 -1.392387 7 N s
Vector 46 Occ=0.000000D+00 E= 1.921096D-01
MO Center= 2.6D-02, -7.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.233823 4 C s 10 -4.655041 1 C s
14 -4.234688 1 C s 74 -3.365165 3 N py
97 2.649035 4 C s 15 2.261614 1 C px
102 -2.235812 4 C px 159 -1.853661 6 N s
207 1.640380 8 H s 103 -1.465287 4 C py
Vector 47 Occ=0.000000D+00 E= 1.992766D-01
MO Center= 4.4D-01, 1.3D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.223251 4 C s 72 4.874994 3 N s
101 -3.655662 4 C s 159 2.944466 6 N s
73 2.434461 3 N px 189 2.076397 7 N px
188 -1.858504 7 N s 162 -1.571582 6 N pz
75 -1.549676 3 N pz 160 -1.491635 6 N px
Vector 48 Occ=0.000000D+00 E= 2.089861D-01
MO Center= -3.9D-01, -3.9D-01, 6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.656965 3 N s 101 -9.614748 4 C s
159 7.298300 6 N s 14 -4.116990 1 C s
10 -3.623442 1 C s 97 -3.034170 4 C s
216 -2.487742 9 H s 16 2.272156 1 C py
103 2.185433 4 C py 207 2.183972 8 H s
Vector 49 Occ=0.000000D+00 E= 2.258011D-01
MO Center= 2.1D-01, -8.3D-02, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.020849 6 N s 15 3.832511 1 C px
102 -3.801718 4 C px 74 -3.678431 3 N py
72 -3.442859 3 N s 161 3.257004 6 N py
73 -2.293230 3 N px 191 1.940643 7 N pz
14 -1.730251 1 C s 160 -1.721827 6 N px
Vector 50 Occ=0.000000D+00 E= 2.303052D-01
MO Center= 4.2D-01, -7.0D-01, 8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.268174 1 C s 16 5.369642 1 C py
72 -4.104654 3 N s 190 -4.123346 7 N py
101 -3.741462 4 C s 74 3.352802 3 N py
159 2.595159 6 N s 10 2.451906 1 C s
160 2.323034 6 N px 15 -1.687743 1 C px
Vector 51 Occ=0.000000D+00 E= 2.454493D-01
MO Center= 9.5D-02, -6.1D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.151624 6 N s 72 -4.173277 3 N s
190 -3.311022 7 N py 101 -2.648680 4 C s
15 -2.528446 1 C px 17 2.533904 1 C pz
191 -2.248174 7 N pz 188 -2.061149 7 N s
216 2.031225 9 H s 97 -2.016774 4 C s
Vector 52 Occ=0.000000D+00 E= 2.484534D-01
MO Center= -1.9D-01, -1.3D+00, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.240760 1 C s 159 -6.804626 6 N s
16 5.187153 1 C py 10 4.883217 1 C s
97 3.827253 4 C s 161 3.580491 6 N py
73 -3.439507 3 N px 15 3.010267 1 C px
101 -2.978790 4 C s 45 -2.647184 2 O py
Vector 53 Occ=0.000000D+00 E= 2.643428D-01
MO Center= -8.0D-02, 2.2D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.371118 6 N s 188 -6.358332 7 N s
73 -5.926541 3 N px 14 5.708237 1 C s
216 -4.853537 9 H s 226 -4.715588 10 H s
97 3.531778 4 C s 10 3.319493 1 C s
160 2.908809 6 N px 190 -2.500771 7 N py
Vector 54 Occ=0.000000D+00 E= 2.649962D-01
MO Center= 2.8D-01, -1.3D+00, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.162605 6 N s 206 -5.354599 8 H s
72 -4.850620 3 N s 43 4.565005 2 O s
190 -3.571362 7 N py 46 3.348045 2 O pz
188 -2.919204 7 N s 216 2.866606 9 H s
73 2.778920 3 N px 15 -2.666529 1 C px
Vector 55 Occ=0.000000D+00 E= 2.741272D-01
MO Center= 3.4D-02, -4.6D-01, -8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.377476 6 N s 190 -5.101494 7 N py
14 -4.715405 1 C s 43 -4.421893 2 O s
188 -4.219836 7 N s 161 -3.635256 6 N py
72 3.604307 3 N s 74 -2.959983 3 N py
216 -2.749233 9 H s 97 2.720538 4 C s
Vector 56 Occ=0.000000D+00 E= 2.869274D-01
MO Center= -2.8D-01, -2.4D-01, -9.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -11.845561 6 N s 188 11.532996 7 N s
101 11.019109 4 C s 14 -8.217636 1 C s
72 -7.127569 3 N s 43 3.780082 2 O s
74 -3.189822 3 N py 160 2.765358 6 N px
161 2.603659 6 N py 97 2.536851 4 C s
Vector 57 Occ=0.000000D+00 E= 2.922373D-01
MO Center= -1.2D-01, 2.2D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.678433 7 N s 159 18.837217 6 N s
72 -9.563795 3 N s 14 8.158833 1 C s
190 -7.966882 7 N py 101 -5.856961 4 C s
161 -5.186157 6 N py 16 5.077080 1 C py
10 4.016986 1 C s 216 3.878489 9 H s
Vector 58 Occ=0.000000D+00 E= 2.958090D-01
MO Center= 5.0D-01, 2.1D-01, 3.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.776108 7 N s 161 10.628230 6 N py
159 -6.846365 6 N s 190 6.256606 7 N py
102 -5.373042 4 C px 226 -3.993587 10 H s
73 3.785482 3 N px 72 -3.730845 3 N s
216 3.384466 9 H s 189 2.594355 7 N px
Vector 59 Occ=0.000000D+00 E= 3.188821D-01
MO Center= -4.0D-01, 1.6D+00, 7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.258384 6 N s 188 -5.356279 7 N s
14 4.993275 1 C s 101 -4.293402 4 C s
43 -3.327713 2 O s 104 -2.857081 4 C pz
103 2.502222 4 C py 133 2.454025 5 O pz
17 2.418408 1 C pz 161 -2.235717 6 N py
Vector 60 Occ=0.000000D+00 E= 3.261396D-01
MO Center= 3.2D-01, 4.3D-01, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.425183 3 N s 14 -8.091673 1 C s
101 7.971650 4 C s 159 -6.496443 6 N s
160 6.416201 6 N px 73 6.298014 3 N px
161 4.413710 6 N py 226 -4.203311 10 H s
155 3.655076 6 N s 103 -3.375386 4 C py
Vector 61 Occ=0.000000D+00 E= 3.393191D-01
MO Center= -5.9D-02, 1.4D+00, 2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.175809 6 N s 188 -15.352450 7 N s
190 -6.245101 7 N py 161 -5.564219 6 N py
160 4.239340 6 N px 102 -3.518134 4 C px
131 3.009013 5 O px 226 -2.570269 10 H s
73 2.157981 3 N px 189 -2.150651 7 N px
Vector 62 Occ=0.000000D+00 E= 3.423514D-01
MO Center= 2.4D-03, 1.2D+00, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.673975 6 N s 188 -26.598198 7 N s
14 18.935623 1 C s 101 -17.313695 4 C s
103 9.393292 4 C py 190 -6.900791 7 N py
161 -6.258713 6 N py 10 5.662046 1 C s
97 -5.570944 4 C s 16 5.390296 1 C py
Vector 63 Occ=0.000000D+00 E= 3.522420D-01
MO Center= 2.7D-01, 2.5D-02, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 24.183275 7 N s 101 20.646742 4 C s
159 -20.483348 6 N s 14 -17.242029 1 C s
16 -12.332690 1 C py 103 -8.794143 4 C py
190 8.548650 7 N py 160 -6.794899 6 N px
130 -5.327227 5 O s 226 4.928950 10 H s
Vector 64 Occ=0.000000D+00 E= 3.741780D-01
MO Center= -6.5D-02, -6.9D-01, -7.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -9.320557 4 C s 43 9.034070 2 O s
188 -5.932617 7 N s 14 4.944514 1 C s
72 4.457424 3 N s 97 -4.244007 4 C s
16 4.095546 1 C py 103 3.436818 4 C py
10 -3.268726 1 C s 189 3.177186 7 N px
Vector 65 Occ=0.000000D+00 E= 3.841806D-01
MO Center= 3.2D-01, -1.3D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.770628 6 N s 188 -10.624203 7 N s
160 -9.311462 6 N px 43 8.941801 2 O s
72 -6.880940 3 N s 73 -4.848784 3 N px
226 4.620334 10 H s 10 4.428957 1 C s
189 4.246139 7 N px 130 -3.405310 5 O s
Vector 66 Occ=0.000000D+00 E= 3.971869D-01
MO Center= -2.2D-01, 1.2D+00, -7.8D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.095899 7 N s 130 9.887574 5 O s
97 -5.793484 4 C s 161 -5.066564 6 N py
74 -4.951677 3 N py 159 4.086936 6 N s
132 -3.498656 5 O py 101 -3.333077 4 C s
226 2.768293 10 H s 43 -2.429707 2 O s
Vector 67 Occ=0.000000D+00 E= 4.635675D-01
MO Center= -4.4D-01, -3.0D-02, -1.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 4.964868 9 H s 101 3.317185 4 C s
130 -3.220516 5 O s 72 -3.030480 3 N s
226 2.899870 10 H s 12 -2.857062 1 C py
15 -2.827494 1 C px 69 2.577703 3 N px
73 2.542912 3 N px 99 2.440687 4 C py
Vector 68 Occ=0.000000D+00 E= 5.052102D-01
MO Center= 2.5D-02, 5.2D-01, 3.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.988773 6 N s 188 -15.297483 7 N s
97 -12.798931 4 C s 10 9.800740 1 C s
101 -8.097720 4 C s 190 -6.783757 7 N py
14 6.202787 1 C s 130 5.386951 5 O s
161 -4.652942 6 N py 226 -4.581319 10 H s
Vector 69 Occ=0.000000D+00 E= 5.208401D-01
MO Center= -9.3D-01, -1.8D+00, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.241267 6 N s 14 5.945475 1 C s
101 -5.922118 4 C s 188 -4.847141 7 N s
206 -4.780111 8 H s 10 3.259023 1 C s
73 -3.231565 3 N px 16 2.930415 1 C py
216 -2.907182 9 H s 190 -2.644840 7 N py
Vector 70 Occ=0.000000D+00 E= 5.319385D-01
MO Center= -6.9D-02, -2.5D-01, 8.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.442695 4 C s 11 3.204398 1 C px
159 -3.018962 6 N s 43 2.410306 2 O s
10 -2.389294 1 C s 72 1.822082 3 N s
74 -1.806855 3 N py 184 -1.702371 7 N s
101 1.333856 4 C s 216 -1.286707 9 H s
Vector 71 Occ=0.000000D+00 E= 5.468441D-01
MO Center= -6.5D-02, -4.6D-01, 1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.450759 1 C s 97 11.616351 4 C s
72 -9.564364 3 N s 14 7.211654 1 C s
188 -7.189868 7 N s 6 -5.197790 1 C s
101 4.120364 4 C s 184 -3.716521 7 N s
43 -3.472257 2 O s 68 -3.254992 3 N s
Vector 72 Occ=0.000000D+00 E= 5.772633D-01
MO Center= -3.0D-01, -3.9D-04, 2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.394840 1 C s 97 5.077924 4 C s
73 -3.307406 3 N px 72 -2.775268 3 N s
12 2.540020 1 C py 184 -2.486806 7 N s
188 -2.451548 7 N s 226 -2.387784 10 H s
160 2.174898 6 N px 14 2.158910 1 C s
Vector 73 Occ=0.000000D+00 E= 5.938391D-01
MO Center= -3.0D-01, -8.5D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.999997 1 C s 72 -4.712206 3 N s
97 4.123642 4 C s 14 3.970542 1 C s
68 -3.777179 3 N s 11 -3.396441 1 C px
184 2.914374 7 N s 15 -2.571197 1 C px
98 2.577401 4 C px 99 -2.523295 4 C py
Vector 74 Occ=0.000000D+00 E= 6.079110D-01
MO Center= 6.5D-01, -2.3D-02, -3.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.086972 7 N s 97 7.581538 4 C s
72 7.404468 3 N s 14 -7.252455 1 C s
159 -6.764172 6 N s 101 6.647745 4 C s
68 5.669193 3 N s 226 -4.993683 10 H s
16 -4.843547 1 C py 130 -4.356504 5 O s
Vector 75 Occ=0.000000D+00 E= 6.273811D-01
MO Center= 2.5D-03, -2.6D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.160989 4 C s 159 -11.539565 6 N s
188 9.335245 7 N s 99 -7.829110 4 C py
72 -7.374204 3 N s 10 -5.695223 1 C s
68 -5.718160 3 N s 155 -5.564910 6 N s
93 -3.912020 4 C s 43 3.734606 2 O s
Vector 76 Occ=0.000000D+00 E= 6.459869D-01
MO Center= -8.8D-02, 7.0D-01, 4.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.740940 6 N s 226 -5.346024 10 H s
216 4.651715 9 H s 73 4.007644 3 N px
102 -3.859660 4 C px 161 3.757678 6 N py
72 -3.617093 3 N s 10 -2.960189 1 C s
160 2.502840 6 N px 101 -2.282966 4 C s
Vector 77 Occ=0.000000D+00 E= 6.651011D-01
MO Center= -1.0D-01, 7.6D-01, 2.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.600358 4 C s 159 -5.978591 6 N s
216 -5.039921 9 H s 72 4.916391 3 N s
68 4.068811 3 N s 73 -3.976427 3 N px
102 3.973785 4 C px 43 -3.576535 2 O s
161 -3.560750 6 N py 98 3.208424 4 C px
Vector 78 Occ=0.000000D+00 E= 6.724190D-01
MO Center= 3.2D-01, 1.1D-01, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.554177 4 C s 11 -4.279809 1 C px
72 -3.934349 3 N s 188 3.750938 7 N s
101 3.605548 4 C s 130 -3.587621 5 O s
99 3.247014 4 C py 68 2.918098 3 N s
184 2.672922 7 N s 93 -2.525334 4 C s
Vector 79 Occ=0.000000D+00 E= 6.909978D-01
MO Center= -6.8D-01, -7.7D-01, -7.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.968953 3 N s 10 -8.426500 1 C s
14 -8.115758 1 C s 184 -4.907358 7 N s
155 -3.573576 6 N s 6 3.272473 1 C s
98 3.015518 4 C px 73 2.424408 3 N px
97 -2.309979 4 C s 15 2.019307 1 C px
Vector 80 Occ=0.000000D+00 E= 7.152989D-01
MO Center= -5.3D-03, 3.1D-01, -3.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 5.413747 1 C py 97 -4.696126 4 C s
160 2.913532 6 N px 101 2.866412 4 C s
130 2.783739 5 O s 43 2.584901 2 O s
70 2.590970 3 N py 98 2.536304 4 C px
39 2.516953 2 O s 72 -2.336876 3 N s
Vector 81 Occ=0.000000D+00 E= 7.195562D-01
MO Center= -1.8D-01, 3.4D-01, 2.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.111079 4 C s 188 3.673941 7 N s
98 -3.610863 4 C px 101 3.574670 4 C s
72 -3.396165 3 N s 73 -3.217737 3 N px
68 -2.972744 3 N s 155 2.608245 6 N s
216 -2.424466 9 H s 14 -2.358175 1 C s
Vector 82 Occ=0.000000D+00 E= 7.324754D-01
MO Center= -3.5D-01, 5.6D-02, -3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.479140 4 C s 14 -7.293966 1 C s
97 6.650529 4 C s 72 -6.243424 3 N s
188 4.376574 7 N s 68 -3.978731 3 N s
98 -3.891608 4 C px 130 -3.515276 5 O s
12 3.201930 1 C py 103 -3.115924 4 C py
Vector 83 Occ=0.000000D+00 E= 7.471288D-01
MO Center= -9.9D-02, -2.5D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.432880 6 N s 99 4.012396 4 C py
188 -3.773101 7 N s 68 3.505432 3 N s
159 -3.438233 6 N s 184 3.443186 7 N s
130 -2.871227 5 O s 101 2.856312 4 C s
39 2.550740 2 O s 73 2.421007 3 N px
Vector 84 Occ=0.000000D+00 E= 7.617807D-01
MO Center= 5.8D-02, 2.9D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.771811 6 N s 101 -5.724565 4 C s
14 5.247881 1 C s 43 -4.917844 2 O s
99 -3.945333 4 C py 12 -3.478889 1 C py
72 -2.736219 3 N s 130 2.404783 5 O s
102 -2.071361 4 C px 68 -1.920550 3 N s
Vector 85 Occ=0.000000D+00 E= 7.756273D-01
MO Center= -1.4D-01, -1.0D-01, -9.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.596133 2 O s 12 4.197375 1 C py
14 -3.780049 1 C s 101 3.533951 4 C s
68 -3.383735 3 N s 184 -2.577043 7 N s
99 2.333013 4 C py 70 1.774211 3 N py
130 -1.451323 5 O s 159 -1.416109 6 N s
Vector 86 Occ=0.000000D+00 E= 7.928970D-01
MO Center= 8.8D-01, -1.3D-01, -1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.751556 6 N s 155 -6.217365 6 N s
97 -5.136473 4 C s 101 -4.188248 4 C s
160 -4.123466 6 N px 161 -3.874622 6 N py
68 -3.627398 3 N s 226 3.447722 10 H s
11 -3.056970 1 C px 15 -2.650995 1 C px
Vector 87 Occ=0.000000D+00 E= 8.151847D-01
MO Center= -1.7D-02, -9.9D-02, 3.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.373108 3 N s 72 -6.700794 3 N s
97 -5.648698 4 C s 160 -5.047993 6 N px
159 4.849449 6 N s 226 4.275395 10 H s
64 -3.284171 3 N s 161 -3.145194 6 N py
10 -3.034491 1 C s 73 -2.961449 3 N px
Vector 88 Occ=0.000000D+00 E= 8.266145D-01
MO Center= -6.3D-02, 1.8D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.448627 3 N s 184 -7.563045 7 N s
155 -6.919662 6 N s 72 -6.121847 3 N s
188 4.264707 7 N s 160 -4.234587 6 N px
73 -4.139930 3 N px 226 3.162072 10 H s
98 2.887433 4 C px 10 2.702155 1 C s
Vector 89 Occ=0.000000D+00 E= 8.365284D-01
MO Center= 1.7D-01, 6.2D-02, -9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.169577 1 C s 97 6.649419 4 C s
68 -6.540065 3 N s 155 -5.139667 6 N s
159 5.006117 6 N s 184 -4.788492 7 N s
73 -3.772200 3 N px 14 3.603131 1 C s
72 -3.126479 3 N s 12 3.103314 1 C py
Vector 90 Occ=0.000000D+00 E= 8.508787D-01
MO Center= 1.1D+00, -5.9D-01, 2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.020769 7 N s 159 18.090326 6 N s
14 8.526683 1 C s 101 -8.241421 4 C s
97 -7.582009 4 C s 160 -4.990972 6 N px
161 -5.009203 6 N py 10 3.713115 1 C s
68 3.326359 3 N s 226 2.820126 10 H s
Vector 91 Occ=0.000000D+00 E= 8.664839D-01
MO Center= 7.9D-01, -1.6D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.441745 7 N s 159 -9.099665 6 N s
101 5.167251 4 C s 14 -4.021592 1 C s
97 3.125198 4 C s 184 -2.796005 7 N s
43 -2.283462 2 O s 16 -2.263036 1 C py
161 2.132788 6 N py 99 -1.877093 4 C py
Vector 92 Occ=0.000000D+00 E= 8.893630D-01
MO Center= 3.4D-01, -2.7D-01, 8.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.936701 6 N s 159 -9.943742 6 N s
184 -7.415441 7 N s 97 -7.253322 4 C s
188 6.225218 7 N s 14 -5.287109 1 C s
101 5.042243 4 C s 186 -3.965324 7 N py
190 3.657954 7 N py 130 3.369843 5 O s
Vector 93 Occ=0.000000D+00 E= 9.202383D-01
MO Center= 2.8D-01, -5.6D-01, -1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.381602 7 N s 159 -10.720640 6 N s
184 -9.771673 7 N s 155 8.407101 6 N s
101 6.493046 4 C s 14 -4.912663 1 C s
190 4.586563 7 N py 10 4.453241 1 C s
72 -4.013524 3 N s 161 3.434079 6 N py
Vector 94 Occ=0.000000D+00 E= 9.386140D-01
MO Center= 1.1D-01, -1.1D-01, 8.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.358490 7 N s 10 -7.352631 1 C s
68 6.097792 3 N s 11 -5.869674 1 C px
188 5.189111 7 N s 185 -5.067324 7 N px
155 -4.996332 6 N s 159 -4.019114 6 N s
98 3.833483 4 C px 99 2.804760 4 C py
Vector 95 Occ=0.000000D+00 E= 9.553318D-01
MO Center= 5.9D-01, -2.0D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.116931 7 N s 159 11.725800 6 N s
184 8.096910 7 N s 14 5.268582 1 C s
155 -5.248098 6 N s 101 -4.754493 4 C s
190 -4.364831 7 N py 12 -3.795380 1 C py
130 3.801308 5 O s 161 -3.734857 6 N py
Vector 96 Occ=0.000000D+00 E= 9.826959D-01
MO Center= -2.1D-01, -1.2D+00, 1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.569017 2 O s 10 7.442606 1 C s
159 5.396861 6 N s 155 -4.762664 6 N s
12 -3.858999 1 C py 99 -3.645021 4 C py
72 -3.294519 3 N s 130 2.784259 5 O s
68 -2.751676 3 N s 157 2.745148 6 N py
Vector 97 Occ=0.000000D+00 E= 1.008771D+00
MO Center= -1.3D-01, -7.8D-02, -9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.643026 7 N s 184 -5.125772 7 N s
159 -4.370078 6 N s 155 4.313017 6 N s
101 3.226214 4 C s 130 -2.982868 5 O s
14 -2.601349 1 C s 99 2.497682 4 C py
39 2.192444 2 O s 16 -2.123702 1 C py
Vector 98 Occ=0.000000D+00 E= 1.032233D+00
MO Center= 4.0D-02, 3.1D-01, -3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.146763 4 C s 68 -6.244476 3 N s
99 -6.207207 4 C py 155 -6.154680 6 N s
10 5.640946 1 C s 69 -4.123548 3 N px
130 2.785115 5 O s 98 2.712057 4 C px
184 -2.715955 7 N s 43 -2.520317 2 O s
Vector 99 Occ=0.000000D+00 E= 1.043637D+00
MO Center= -3.4D-01, -3.3D-01, -1.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.877040 2 O s 69 3.856785 3 N px
184 2.828849 7 N s 215 2.642003 9 H s
126 2.492133 5 O s 41 2.306888 2 O py
160 2.297866 6 N px 27 -2.273053 1 C dyy
226 -2.266425 10 H s 6 -1.991219 1 C s
Vector 100 Occ=0.000000D+00 E= 1.074300D+00
MO Center= -4.7D-02, 8.6D-01, 3.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.467660 4 C py 130 -6.137763 5 O s
68 5.547947 3 N s 69 5.095029 3 N px
126 -3.018076 5 O s 128 2.922615 5 O py
39 2.547626 2 O s 43 -2.419377 2 O s
215 2.407188 9 H s 98 -2.302672 4 C px
Vector 101 Occ=0.000000D+00 E= 1.092960D+00
MO Center= 4.7D-02, -7.2D-02, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.749238 6 N s 43 3.594800 2 O s
156 3.344261 6 N px 10 -2.765811 1 C s
225 -2.321038 10 H s 184 2.238998 7 N s
126 -1.875519 5 O s 12 1.401026 1 C py
185 -1.367210 7 N px 42 1.343739 2 O pz
Vector 102 Occ=0.000000D+00 E= 1.106149D+00
MO Center= 4.8D-02, -1.2D-01, 6.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.880207 7 N s 97 8.278102 4 C s
155 -7.806786 6 N s 99 -6.108285 4 C py
11 -5.901046 1 C px 68 -5.843533 3 N s
156 5.065444 6 N px 159 -4.496205 6 N s
188 4.398600 7 N s 185 -3.987657 7 N px
Vector 103 Occ=0.000000D+00 E= 1.117622D+00
MO Center= -4.4D-01, -9.9D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.107547 7 N s 101 7.186544 4 C s
14 -6.970822 1 C s 43 -6.731918 2 O s
16 -5.912636 1 C py 68 5.413754 3 N s
97 -5.058377 4 C s 159 -5.059570 6 N s
10 -3.825840 1 C s 39 3.635380 2 O s
Vector 104 Occ=0.000000D+00 E= 1.156157D+00
MO Center= -4.2D-01, -6.9D-01, 7.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.762534 6 N s 14 4.101973 1 C s
101 -4.102569 4 C s 188 -3.074796 7 N s
16 2.575352 1 C py 103 2.158407 4 C py
41 1.876247 2 O py 68 1.810286 3 N s
155 -1.625541 6 N s 42 -1.335986 2 O pz
Vector 105 Occ=0.000000D+00 E= 1.179316D+00
MO Center= -5.8D-01, 4.3D-01, -2.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.584867 2 O s 184 -5.748071 7 N s
12 3.899673 1 C py 11 3.609925 1 C px
97 3.479627 4 C s 69 -3.298011 3 N px
126 3.070536 5 O s 68 -2.600673 3 N s
226 -1.952753 10 H s 14 1.865369 1 C s
Vector 106 Occ=0.000000D+00 E= 1.189023D+00
MO Center= 5.6D-02, -3.6D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.519006 3 N s 97 -7.604247 4 C s
10 -5.541541 1 C s 12 -5.009149 1 C py
101 -3.777768 4 C s 156 -3.745282 6 N px
159 3.749542 6 N s 188 -2.355927 7 N s
160 -2.121953 6 N px 155 1.956937 6 N s
Vector 107 Occ=0.000000D+00 E= 1.219111D+00
MO Center= -1.9D-01, 1.2D+00, -8.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.824177 1 C s 184 -6.433453 7 N s
97 -5.569591 4 C s 68 3.486992 3 N s
159 3.169337 6 N s 99 3.056708 4 C py
188 -2.628269 7 N s 11 2.307405 1 C px
157 -1.954886 6 N py 72 -1.753230 3 N s
Vector 108 Occ=0.000000D+00 E= 1.226269D+00
MO Center= -1.2D-01, 9.4D-01, -5.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.394822 1 C s 184 -6.577909 7 N s
12 4.522399 1 C py 126 -3.885416 5 O s
72 -3.503646 3 N s 11 2.772671 1 C px
101 1.997077 4 C s 68 -1.928095 3 N s
69 -1.886609 3 N px 99 1.836352 4 C py
Vector 109 Occ=0.000000D+00 E= 1.238332D+00
MO Center= -2.0D-01, 8.6D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.214621 1 C s 188 -6.441522 7 N s
159 4.589645 6 N s 14 3.908170 1 C s
97 -3.805972 4 C s 70 3.705891 3 N py
39 -3.285467 2 O s 126 2.831777 5 O s
161 -2.375752 6 N py 98 2.139909 4 C px
Vector 110 Occ=0.000000D+00 E= 1.276916D+00
MO Center= -3.2D-01, 1.9D-01, -2.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.381429 7 N s 11 7.291374 1 C px
39 5.605870 2 O s 97 -4.870677 4 C s
155 4.466351 6 N s 10 3.770644 1 C s
12 3.680645 1 C py 98 -3.436633 4 C px
70 -2.672478 3 N py 188 -2.481624 7 N s
Vector 111 Occ=0.000000D+00 E= 1.289560D+00
MO Center= -1.3D-01, 9.0D-02, -5.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.255753 5 O s 184 6.047792 7 N s
12 -5.608471 1 C py 159 5.490013 6 N s
39 -5.387520 2 O s 97 -4.993729 4 C s
155 -4.600274 6 N s 11 -4.546621 1 C px
188 -4.043789 7 N s 70 3.788822 3 N py
Vector 112 Occ=0.000000D+00 E= 1.310344D+00
MO Center= 3.0D-01, -4.5D-04, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.966415 4 C s 159 -6.219512 6 N s
184 -5.811726 7 N s 10 -5.435160 1 C s
157 -5.326501 6 N py 12 -5.160646 1 C py
188 4.930420 7 N s 39 -4.871385 2 O s
70 -4.555982 3 N py 190 2.128503 7 N py
Vector 113 Occ=0.000000D+00 E= 1.346210D+00
MO Center= 8.1D-03, -7.3D-01, 1.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.067206 6 N s 10 7.625427 1 C s
184 6.755182 7 N s 12 -6.561143 1 C py
188 -5.664877 7 N s 126 5.603460 5 O s
157 5.405336 6 N py 39 -4.996520 2 O s
99 -4.074723 4 C py 186 3.351013 7 N py
Vector 114 Occ=0.000000D+00 E= 1.370317D+00
MO Center= -6.0D-02, -3.6D-01, 4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.120061 7 N s 68 -4.721994 3 N s
10 4.432134 1 C s 99 -4.267467 4 C py
155 -4.137611 6 N s 126 3.826830 5 O s
159 3.789294 6 N s 157 3.453537 6 N py
97 -3.104272 4 C s 11 -2.690211 1 C px
Vector 115 Occ=0.000000D+00 E= 1.388502D+00
MO Center= -4.3D-01, -5.5D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.298460 5 O s 39 4.822731 2 O s
99 4.652265 4 C py 10 4.220943 1 C s
12 3.990253 1 C py 70 3.741487 3 N py
161 -2.231361 6 N py 11 -2.199346 1 C px
226 1.996049 10 H s 157 -1.958288 6 N py
Vector 116 Occ=0.000000D+00 E= 1.413160D+00
MO Center= -3.1D-01, 1.9D-01, -1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.567448 4 C s 68 8.137093 3 N s
99 7.682648 4 C py 126 -6.115333 5 O s
155 5.143670 6 N s 159 -5.143607 6 N s
130 -4.560690 5 O s 184 -4.453965 7 N s
72 3.918318 3 N s 101 3.808274 4 C s
Vector 117 Occ=0.000000D+00 E= 1.438673D+00
MO Center= -1.4D-01, 3.7D-01, -5.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.919780 1 C s 97 7.367379 4 C s
126 -7.224932 5 O s 99 6.934405 4 C py
155 4.535199 6 N s 39 4.020924 2 O s
226 -4.005597 10 H s 130 -3.844500 5 O s
216 3.765751 9 H s 69 3.382811 3 N px
Vector 118 Occ=0.000000D+00 E= 1.461134D+00
MO Center= -1.1D-01, -2.5D-01, -4.9D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
98 6.763356 4 C px 155 -6.528444 6 N s
10 6.424508 1 C s 126 6.296384 5 O s
159 -5.194470 6 N s 99 -5.147308 4 C py
156 5.066416 6 N px 6 -3.123645 1 C s
97 2.776049 4 C s 27 -2.755270 1 C dyy
Vector 119 Occ=0.000000D+00 E= 1.482771D+00
MO Center= -4.0D-01, -1.8D-01, -2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.777988 1 C s 126 -6.832434 5 O s
99 5.501238 4 C py 188 -4.499778 7 N s
159 3.745355 6 N s 6 -3.067575 1 C s
216 -2.848969 9 H s 24 -2.747954 1 C dxx
68 2.642889 3 N s 29 -2.327867 1 C dzz
Vector 120 Occ=0.000000D+00 E= 1.517753D+00
MO Center= 2.5D-01, 7.8D-01, 4.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.700576 4 C s 126 6.985905 5 O s
184 6.928505 7 N s 99 -4.868860 4 C py
93 -4.201467 4 C s 157 4.121523 6 N py
155 -4.030076 6 N s 114 -3.967925 4 C dyy
159 -3.814337 6 N s 12 -3.732149 1 C py
Vector 121 Occ=0.000000D+00 E= 1.550059D+00
MO Center= -1.4D-01, 5.0D-01, 1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.219341 4 C s 10 13.485700 1 C s
72 -9.986706 3 N s 68 -8.894901 3 N s
99 -5.405740 4 C py 69 -4.424329 3 N px
93 -3.931340 4 C s 101 3.868521 4 C s
126 3.692590 5 O s 111 -3.578884 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.554851D+00
MO Center= 8.6D-02, -4.9D-02, 6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 5.908692 3 N py 39 -4.488875 2 O s
14 -4.336404 1 C s 101 3.794728 4 C s
68 3.753139 3 N s 10 -3.557017 1 C s
24 3.360340 1 C dxx 69 3.298764 3 N px
93 -3.165629 4 C s 6 3.051345 1 C s
Vector 123 Occ=0.000000D+00 E= 1.581322D+00
MO Center= 3.7D-02, 3.0D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.037877 4 C s 68 -7.095774 3 N s
99 -7.037222 4 C py 126 6.832028 5 O s
188 6.449469 7 N s 159 -6.268039 6 N s
69 -5.600728 3 N px 101 5.073101 4 C s
93 -4.526522 4 C s 155 -4.305614 6 N s
Vector 124 Occ=0.000000D+00 E= 1.607914D+00
MO Center= 1.8D-01, 2.4D-01, 2.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.417530 4 C s 155 -9.461576 6 N s
156 7.992778 6 N px 99 -7.523042 4 C py
159 -5.674549 6 N s 188 5.508921 7 N s
126 5.392664 5 O s 225 -4.764625 10 H s
98 4.735657 4 C px 160 3.954177 6 N px
Vector 125 Occ=0.000000D+00 E= 1.646815D+00
MO Center= 2.7D-02, 1.3D-01, 3.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.212516 6 N s 68 4.866567 3 N s
184 -4.229395 7 N s 69 3.616424 3 N px
156 3.408588 6 N px 215 2.517274 9 H s
39 2.481696 2 O s 11 2.458600 1 C px
98 1.980280 4 C px 64 -1.961412 3 N s
Vector 126 Occ=0.000000D+00 E= 1.673087D+00
MO Center= 1.4D-01, 6.3D-02, 1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.209225 2 O s 184 2.825247 7 N s
26 -2.258175 1 C dxz 68 -1.891214 3 N s
155 1.836498 6 N s 69 -1.690179 3 N px
200 -1.682042 7 N dxz 72 -1.577136 3 N s
6 -1.544802 1 C s 24 -1.508953 1 C dxx
Vector 127 Occ=0.000000D+00 E= 1.724776D+00
MO Center= 2.3D-01, 5.8D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.611195 3 N s 184 4.738025 7 N s
12 -3.476995 1 C py 155 3.385481 6 N s
69 3.097636 3 N px 156 -2.858900 6 N px
10 -2.615206 1 C s 39 -2.377819 2 O s
97 -1.990861 4 C s 93 -1.904129 4 C s
Vector 128 Occ=0.000000D+00 E= 1.736187D+00
MO Center= 1.1D-01, 5.4D-01, -1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.763667 3 N s 69 4.837936 3 N px
12 -4.452201 1 C py 10 -4.218279 1 C s
97 -3.189243 4 C s 72 3.023794 3 N s
184 2.496685 7 N s 215 2.434869 9 H s
99 2.299337 4 C py 156 -2.224374 6 N px
Vector 129 Occ=0.000000D+00 E= 1.805135D+00
MO Center= 3.0D-02, -2.1D-01, 5.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.111776 3 N s 97 -7.518773 4 C s
184 3.825756 7 N s 10 -2.921433 1 C s
99 2.503881 4 C py 69 2.467266 3 N px
155 2.458304 6 N s 157 2.403529 6 N py
159 1.865481 6 N s 161 -1.771162 6 N py
Vector 130 Occ=0.000000D+00 E= 1.848229D+00
MO Center= -5.3D-02, -4.7D-01, -1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.254327 1 C s 70 3.103393 3 N py
155 -2.978477 6 N s 97 2.685043 4 C s
98 2.527810 4 C px 12 2.217445 1 C py
83 2.125236 3 N dxy 101 1.980897 4 C s
114 -1.661262 4 C dyy 185 1.620653 7 N px
Vector 131 Occ=0.000000D+00 E= 1.872600D+00
MO Center= 1.5D-01, -1.5D-01, -1.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.944521 7 N s 10 -8.445133 1 C s
159 -5.213664 6 N s 11 -5.019772 1 C px
14 -4.942088 1 C s 101 4.550137 4 C s
185 -4.455864 7 N px 188 4.472538 7 N s
12 -3.323177 1 C py 70 3.308030 3 N py
Vector 132 Occ=0.000000D+00 E= 1.931854D+00
MO Center= 4.6D-01, -4.7D-01, 1.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.440463 7 N s 155 -10.119563 6 N s
186 5.872134 7 N py 157 5.492746 6 N py
159 5.240170 6 N s 188 -5.150945 7 N s
68 -4.447557 3 N s 97 3.677723 4 C s
10 -3.486570 1 C s 12 -3.361645 1 C py
Vector 133 Occ=0.000000D+00 E= 1.965414D+00
MO Center= -9.9D-02, 5.3D-01, -2.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.651832 3 N s 155 3.283806 6 N s
39 2.365260 2 O s 184 2.059948 7 N s
72 -1.886715 3 N s 27 -1.743557 1 C dyy
87 -1.591524 3 N dzz 113 1.592243 4 C dxz
11 1.563292 1 C px 6 -1.515943 1 C s
Vector 134 Occ=0.000000D+00 E= 1.973736D+00
MO Center= 1.1D-01, 2.1D-02, 9.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.020588 3 N s 184 6.045657 7 N s
155 5.691327 6 N s 12 -3.696738 1 C py
159 -2.927068 6 N s 27 -2.532228 1 C dyy
215 -2.245451 9 H s 10 -2.137423 1 C s
114 -2.125448 4 C dyy 87 -1.981138 3 N dzz
Vector 135 Occ=0.000000D+00 E= 2.005760D+00
MO Center= 2.6D-01, -2.4D-01, 1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.464331 7 N s 11 -4.096260 1 C px
159 -4.054588 6 N s 185 -4.001966 7 N px
68 -3.359969 3 N s 156 3.148530 6 N px
188 3.063267 7 N s 155 -2.990160 6 N s
98 2.597243 4 C px 112 -2.083621 4 C dxy
Vector 136 Occ=0.000000D+00 E= 2.027548D+00
MO Center= 4.2D-01, 3.4D-01, 1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.474422 6 N s 68 -11.216373 3 N s
159 -10.993069 6 N s 184 -6.765891 7 N s
188 6.017535 7 N s 101 4.334443 4 C s
225 -4.225764 10 H s 72 4.013960 3 N s
160 4.021189 6 N px 14 -3.883188 1 C s
Vector 137 Occ=0.000000D+00 E= 2.056595D+00
MO Center= -2.4D-01, -9.9D-01, -6.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.981251 7 N s 68 -4.913310 3 N s
155 -4.693432 6 N s 11 -4.577582 1 C px
97 3.167553 4 C s 185 -3.146943 7 N px
188 2.506388 7 N s 156 1.991936 6 N px
159 -1.943175 6 N s 28 1.857071 1 C dyz
Vector 138 Occ=0.000000D+00 E= 2.142974D+00
MO Center= 3.9D-01, 7.8D-02, 3.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.644215 7 N s 159 3.429723 6 N s
10 3.106721 1 C s 186 3.120839 7 N py
114 2.730679 4 C dyy 99 -2.661273 4 C py
184 -2.671151 7 N s 172 -2.416207 6 N dyy
11 2.280006 1 C px 68 -2.227132 3 N s
Vector 139 Occ=0.000000D+00 E= 2.146958D+00
MO Center= 1.0D-01, 3.1D-01, -3.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.944871 9 H s 225 5.428729 10 H s
114 5.260327 4 C dyy 159 5.054093 6 N s
126 -4.388497 5 O s 184 4.252985 7 N s
82 -4.227316 3 N dxx 188 -3.640256 7 N s
101 -3.254162 4 C s 72 3.031458 3 N s
Vector 140 Occ=0.000000D+00 E= 2.204461D+00
MO Center= -3.9D-01, -7.8D-01, -6.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.106426 2 O s 205 -6.084046 8 H s
42 2.832262 2 O pz 40 -2.645793 2 O px
43 -2.340766 2 O s 55 -2.121336 2 O dxz
10 1.932289 1 C s 115 1.795290 4 C dyz
213 1.697233 8 H pz 206 1.656473 8 H s
Vector 141 Occ=0.000000D+00 E= 2.226839D+00
MO Center= 5.5D-01, -6.7D-01, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.283448 7 N s 188 -11.549507 7 N s
68 -6.859019 3 N s 159 6.443346 6 N s
155 -5.969460 6 N s 101 -4.145476 4 C s
25 3.916370 1 C dxy 14 3.828650 1 C s
198 -3.443128 7 N dxx 72 3.406899 3 N s
Vector 142 Occ=0.000000D+00 E= 2.247848D+00
MO Center= -2.5D-01, 1.3D-01, 9.5D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.380547 2 O s 205 -4.278689 8 H s
184 -3.558040 7 N s 115 -2.191298 4 C dyz
40 -1.727272 2 O px 68 1.719326 3 N s
42 1.615181 2 O pz 10 1.601948 1 C s
144 -1.571966 5 O dyz 99 1.544738 4 C py
Vector 143 Occ=0.000000D+00 E= 2.266089D+00
MO Center= 1.9D-01, -2.7D-01, -4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.477379 7 N s 184 -3.731609 7 N s
12 -3.379842 1 C py 215 3.297412 9 H s
39 -3.124988 2 O s 14 -2.807512 1 C s
43 -2.661065 2 O s 155 -2.571356 6 N s
201 2.240393 7 N dyy 112 -2.022779 4 C dxy
Vector 144 Occ=0.000000D+00 E= 2.279280D+00
MO Center= 9.0D-03, -4.2D-01, -7.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.907498 6 N s 159 -3.561951 6 N s
27 2.812223 1 C dyy 114 -2.805842 4 C dyy
225 -2.668666 10 H s 215 2.653053 9 H s
24 -2.150351 1 C dxx 199 2.119103 7 N dxy
170 2.093162 6 N dxy 70 -1.966612 3 N py
Vector 145 Occ=0.000000D+00 E= 2.377192D+00
MO Center= 2.5D-01, 2.8D-01, 3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.074653 6 N s 188 -5.191997 7 N s
225 -4.843330 10 H s 155 -4.476030 6 N s
39 -4.438493 2 O s 72 -4.118273 3 N s
215 3.830690 9 H s 112 3.764062 4 C dxy
169 3.693601 6 N dxx 151 3.307589 6 N s
Vector 146 Occ=0.000000D+00 E= 2.500822D+00
MO Center= -2.1D-01, -1.0D+00, 4.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.212222 2 O s 12 5.373927 1 C py
225 -4.394460 10 H s 41 3.799725 2 O py
156 2.717384 6 N px 27 -2.647334 1 C dyy
6 -2.515488 1 C s 11 2.413030 1 C px
157 2.335767 6 N py 169 2.197921 6 N dxx
Vector 147 Occ=0.000000D+00 E= 2.609901D+00
MO Center= -2.2D-01, -9.5D-01, 4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 3.863146 1 C dxy 205 -2.721571 8 H s
159 -2.390540 6 N s 188 2.206858 7 N s
99 -2.039220 4 C py 126 1.693227 5 O s
14 -1.601764 1 C s 201 1.607156 7 N dyy
12 -1.558125 1 C py 157 1.563829 6 N py
Vector 148 Occ=0.000000D+00 E= 2.670373D+00
MO Center= -7.2D-04, 1.2D+00, -6.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.015318 4 C dxy 25 2.830373 1 C dxy
159 -2.840240 6 N s 188 2.778207 7 N s
14 -2.566428 1 C s 101 2.386447 4 C s
126 2.099114 5 O s 155 2.061835 6 N s
172 -1.921342 6 N dyy 12 -1.714504 1 C py
Vector 149 Occ=0.000000D+00 E= 2.699194D+00
MO Center= -5.2D-01, 2.5D-01, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.514651 5 O s 99 -5.356447 4 C py
39 -5.116538 2 O s 128 -4.576330 5 O py
12 -3.976425 1 C py 114 -3.406670 4 C dyy
93 -3.353570 4 C s 155 -3.254693 6 N s
41 -2.928840 2 O py 27 2.581203 1 C dyy
Vector 150 Occ=0.000000D+00 E= 2.741589D+00
MO Center= -6.1D-01, -3.2D-01, 7.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.751007 5 O s 184 5.748545 7 N s
99 -5.231393 4 C py 128 -4.181348 5 O py
10 -3.502336 1 C s 93 -3.503146 4 C s
39 -3.388640 2 O s 155 -3.283991 6 N s
12 -2.788850 1 C py 114 -2.547483 4 C dyy
Vector 151 Occ=0.000000D+00 E= 2.900569D+00
MO Center= -8.4D-02, 3.4D-01, -5.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.483891 4 C pz 69 1.396844 3 N px
9 1.123794 1 C pz 215 1.085525 9 H s
10 -1.054678 1 C s 92 -1.037623 4 C pz
73 1.001234 3 N px 216 0.909305 9 H s
97 -0.897126 4 C s 5 -0.790566 1 C pz
Vector 152 Occ=0.000000D+00 E= 2.939431D+00
MO Center= -1.1D-01, -2.4D-01, -3.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.746328 7 N s 9 -1.500389 1 C pz
11 -1.280026 1 C px 96 1.209694 4 C pz
126 1.042601 5 O s 39 -1.030396 2 O s
5 1.000637 1 C pz 92 -0.796834 4 C pz
70 0.758359 3 N py 13 0.693350 1 C pz
Vector 153 Occ=0.000000D+00 E= 3.064760D+00
MO Center= -3.4D-01, 2.5D-01, -1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.240062 9 H s 225 -4.189469 10 H s
69 3.875277 3 N px 156 3.638104 6 N px
159 -3.625170 6 N s 188 2.875980 7 N s
184 2.588048 7 N s 39 2.382020 2 O s
27 -1.776978 1 C dyy 70 1.739102 3 N py
Vector 154 Occ=0.000000D+00 E= 3.174167D+00
MO Center= -1.3D-01, 1.4D-01, -5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.872188 5 O s 39 5.755213 2 O s
184 -3.892411 7 N s 43 -3.087935 2 O s
130 -2.167143 5 O s 159 2.112898 6 N s
10 2.096663 1 C s 225 1.835933 10 H s
58 -1.599270 2 O dzz 53 -1.522155 2 O dxx
Vector 155 Occ=0.000000D+00 E= 3.232825D+00
MO Center= -2.0D-01, 1.7D+00, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.985706 5 O s 184 6.206224 7 N s
99 -5.599970 4 C py 155 -4.892282 6 N s
39 -4.642293 2 O s 157 3.111616 6 N py
156 2.729784 6 N px 143 -2.699679 5 O dyy
145 -2.712695 5 O dzz 140 -2.542498 5 O dxx
Vector 156 Occ=0.000000D+00 E= 3.258123D+00
MO Center= -3.2D-01, -8.9D-01, -7.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.679721 2 O s 126 -4.000836 5 O s
12 2.854186 1 C py 159 -2.475491 6 N s
43 -2.445625 2 O s 114 2.255443 4 C dyy
188 2.258410 7 N s 69 -2.233592 3 N px
101 2.231497 4 C s 58 -2.063786 2 O dzz
Vector 157 Occ=0.000000D+00 E= 3.289274D+00
MO Center= -5.0D-02, 6.4D-01, -2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.576678 4 C dxz 184 -1.265061 7 N s
10 1.143809 1 C s 159 1.121408 6 N s
113 -1.062454 4 C dxz 39 -0.975672 2 O s
188 -0.899567 7 N s 11 0.890993 1 C px
156 -0.801992 6 N px 225 0.750328 10 H s
Vector 158 Occ=0.000000D+00 E= 3.326788D+00
MO Center= -1.6D-01, 8.7D-02, 4.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.880245 2 O s 68 -1.595908 3 N s
109 -1.271430 4 C dyz 11 -1.107389 1 C px
43 -1.096069 2 O s 184 1.095559 7 N s
22 0.905328 1 C dyz 188 0.838257 7 N s
10 0.794418 1 C s 215 0.793502 9 H s
Vector 159 Occ=0.000000D+00 E= 3.361525D+00
MO Center= -1.7D-01, -5.8D-01, -2.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.428243 1 C s 39 2.453362 2 O s
184 -2.131595 7 N s 12 1.786142 1 C py
69 -1.529508 3 N px 215 -1.335148 9 H s
225 -1.175320 10 H s 101 1.162962 4 C s
159 -1.121357 6 N s 205 -1.077803 8 H s
Vector 160 Occ=0.000000D+00 E= 3.388206D+00
MO Center= -2.4D-01, 4.4D-01, -3.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.294639 4 C s 68 -4.090028 3 N s
99 -2.947182 4 C py 155 -2.731477 6 N s
159 -2.076598 6 N s 184 1.964774 7 N s
10 -1.920722 1 C s 39 1.765636 2 O s
11 -1.672632 1 C px 69 -1.677403 3 N px
Vector 161 Occ=0.000000D+00 E= 3.404511D+00
MO Center= -1.6D-01, -3.6D-01, 1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.700743 1 C s 184 -2.782457 7 N s
68 -2.431416 3 N s 126 -2.001380 5 O s
12 1.777799 1 C py 114 1.284099 4 C dyy
225 -1.261700 10 H s 188 -1.091911 7 N s
72 -1.001460 3 N s 97 0.952015 4 C s
Vector 162 Occ=0.000000D+00 E= 3.439762D+00
MO Center= -6.6D-02, 9.4D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.990909 6 N s 184 -4.322211 7 N s
68 3.159905 3 N s 99 2.631560 4 C py
126 -2.637278 5 O s 25 2.540619 1 C dxy
156 -2.436267 6 N px 98 -2.400555 4 C px
97 -2.368525 4 C s 11 2.283034 1 C px
Vector 163 Occ=0.000000D+00 E= 3.475391D+00
MO Center= -1.1D-01, 1.7D-01, -8.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.994886 6 N s 184 -1.750609 7 N s
126 -1.657900 5 O s 98 -1.506559 4 C px
112 1.491762 4 C dxy 68 -1.417535 3 N s
22 1.204421 1 C dyz 109 1.208333 4 C dyz
12 1.195641 1 C py 115 -1.121524 4 C dyz
Vector 164 Occ=0.000000D+00 E= 3.542958D+00
MO Center= -1.3D-01, 2.6D-01, -8.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.748103 3 N s 69 2.539892 3 N px
112 -2.277706 4 C dxy 99 2.186956 4 C py
98 1.987915 4 C px 25 1.977394 1 C dxy
94 1.982329 4 C px 72 1.815725 3 N s
39 1.792436 2 O s 97 -1.693472 4 C s
Vector 165 Occ=0.000000D+00 E= 3.555430D+00
MO Center= 1.2D-01, 8.7D-04, -1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.069682 1 C s 72 -2.887542 3 N s
69 -2.759719 3 N px 155 -2.646751 6 N s
159 2.576799 6 N s 68 -2.434246 3 N s
70 2.259715 3 N py 215 -2.225750 9 H s
126 2.011539 5 O s 225 1.751201 10 H s
Vector 166 Occ=0.000000D+00 E= 3.576586D+00
MO Center= -1.7D-01, 2.5D-01, -5.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.369789 4 C s 70 -2.728325 3 N py
155 -2.704990 6 N s 10 -2.551600 1 C s
99 -2.155865 4 C py 215 -2.099063 9 H s
188 1.898430 7 N s 39 -1.864834 2 O s
126 1.804558 5 O s 72 -1.780418 3 N s
Vector 167 Occ=0.000000D+00 E= 3.654077D+00
MO Center= 1.6D-01, -7.3D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.432774 7 N s 39 5.032642 2 O s
155 3.618976 6 N s 159 3.256021 6 N s
188 -3.058788 7 N s 126 -2.993997 5 O s
185 2.714461 7 N px 7 2.551829 1 C px
41 2.360571 2 O py 101 -2.302582 4 C s
Vector 168 Occ=0.000000D+00 E= 3.674823D+00
MO Center= 4.4D-02, 3.3D-01, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.456914 5 O s 10 3.352514 1 C s
184 -2.403121 7 N s 188 -2.248082 7 N s
159 1.869504 6 N s 215 -1.869344 9 H s
95 1.722925 4 C py 99 1.579440 4 C py
114 1.520251 4 C dyy 155 1.426249 6 N s
Vector 169 Occ=0.000000D+00 E= 3.696631D+00
MO Center= 4.3D-01, 1.5D-01, -1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.840317 2 O s 10 -2.083294 1 C s
184 -1.793692 7 N s 68 -1.704954 3 N s
97 -1.696836 4 C s 8 1.651556 1 C py
112 1.460272 4 C dxy 126 1.201072 5 O s
25 -1.058991 1 C dxy 24 1.012796 1 C dxx
Vector 170 Occ=0.000000D+00 E= 3.767182D+00
MO Center= -2.8D-01, -5.8D-02, -5.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.713956 4 C s 10 2.229699 1 C s
68 -2.073604 3 N s 126 2.016811 5 O s
99 -1.922095 4 C py 155 -1.929694 6 N s
156 1.800428 6 N px 159 -1.390671 6 N s
225 -1.308676 10 H s 69 -1.084620 3 N px
Vector 171 Occ=0.000000D+00 E= 3.796802D+00
MO Center= -9.3D-01, -1.9D+00, 4.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.743326 1 C s 126 -1.750481 5 O s
159 1.747789 6 N s 12 1.737978 1 C py
188 -1.422065 7 N s 184 -1.286671 7 N s
25 -1.269216 1 C dxy 155 1.188961 6 N s
68 -1.012193 3 N s 190 -0.897084 7 N py
Vector 172 Occ=0.000000D+00 E= 3.857940D+00
MO Center= -4.5D-01, -1.9D-01, 1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.419439 3 N s 99 3.737268 4 C py
126 -3.337860 5 O s 155 3.036160 6 N s
69 2.975354 3 N px 97 -2.878540 4 C s
72 2.584258 3 N s 10 -2.466898 1 C s
12 -2.215367 1 C py 156 -1.975052 6 N px
Vector 173 Occ=0.000000D+00 E= 3.909919D+00
MO Center= 3.4D-01, 6.5D-01, 7.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.392185 4 C s 184 2.906834 7 N s
112 -2.081665 4 C dxy 226 -1.941159 10 H s
157 1.856014 6 N py 188 1.805411 7 N s
93 -1.776844 4 C s 111 -1.668361 4 C dxx
160 1.544144 6 N px 70 1.353389 3 N py
Vector 174 Occ=0.000000D+00 E= 3.942406D+00
MO Center= 2.3D-01, -8.0D-01, 1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.895786 7 N s 68 2.644810 3 N s
155 2.541365 6 N s 99 2.241129 4 C py
126 -2.129229 5 O s 97 -2.096320 4 C s
188 -1.838193 7 N s 11 1.561347 1 C px
159 1.495677 6 N s 39 1.204483 2 O s
Vector 175 Occ=0.000000D+00 E= 3.975406D+00
MO Center= 1.5D-01, -5.7D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.357666 3 N s 155 2.252148 6 N s
69 2.155633 3 N px 99 2.144540 4 C py
126 -1.838799 5 O s 97 -1.245332 4 C s
73 1.225892 3 N px 216 1.219248 9 H s
8 -1.140388 1 C py 184 -1.083307 7 N s
Vector 176 Occ=0.000000D+00 E= 4.052653D+00
MO Center= -1.1D-01, 1.3D-01, -2.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.672513 3 N s 39 -1.948602 2 O s
25 1.796096 1 C dxy 69 1.617376 3 N px
216 1.476908 9 H s 12 -1.440127 1 C py
73 1.317355 3 N px 226 -1.271588 10 H s
72 1.177925 3 N s 99 1.043607 4 C py
Vector 177 Occ=0.000000D+00 E= 4.078188D+00
MO Center= -4.8D-01, -1.8D-01, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.216213 1 C s 25 1.378051 1 C dxy
39 -1.308348 2 O s 72 -1.240789 3 N s
70 -1.087004 3 N py 67 -1.024168 3 N pz
215 -1.009890 9 H s 69 -0.988951 3 N px
97 0.983448 4 C s 71 0.926854 3 N pz
Vector 178 Occ=0.000000D+00 E= 4.102332D+00
MO Center= 8.6D-01, 4.9D-02, 3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.035898 1 C dxy 39 -1.031217 2 O s
154 -1.017986 6 N pz 184 0.963574 7 N s
157 0.927945 6 N py 158 0.926232 6 N pz
183 0.844652 7 N pz 150 0.778207 6 N pz
159 0.752118 6 N s 27 0.737193 1 C dyy
Vector 179 Occ=0.000000D+00 E= 4.138151D+00
MO Center= 8.6D-02, 3.1D-01, -1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.605826 3 N s 98 -2.595259 4 C px
12 -2.491744 1 C py 155 2.438718 6 N s
157 2.056246 6 N py 69 2.020794 3 N px
156 -2.008014 6 N px 184 1.982426 7 N s
126 -1.966519 5 O s 159 1.955065 6 N s
Vector 180 Occ=0.000000D+00 E= 4.191540D+00
MO Center= -9.0D-01, -1.3D+00, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.861012 4 C s 72 -2.234180 3 N s
70 -1.853491 3 N py 99 -1.769994 4 C py
157 1.504780 6 N py 206 -1.371624 8 H s
215 -1.264912 9 H s 101 1.241864 4 C s
184 1.223540 7 N s 111 -1.047452 4 C dxx
Vector 181 Occ=0.000000D+00 E= 4.230783D+00
MO Center= 5.6D-01, -3.6D-02, 6.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.087129 6 N s 68 3.788877 3 N s
156 -2.461416 6 N px 114 -2.348228 4 C dyy
99 2.231327 4 C py 69 2.109609 3 N px
93 -2.034858 4 C s 226 2.021858 10 H s
27 -1.842968 1 C dyy 184 1.829713 7 N s
Vector 182 Occ=0.000000D+00 E= 4.248728D+00
MO Center= -9.2D-01, -5.5D-01, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.414423 1 C s 99 1.828939 4 C py
14 1.579168 1 C s 70 1.509238 3 N py
83 1.428784 3 N dxy 27 1.402128 1 C dyy
24 -1.357385 1 C dxx 126 -1.351981 5 O s
114 -1.330982 4 C dyy 25 1.110936 1 C dxy
Vector 183 Occ=0.000000D+00 E= 4.310803D+00
MO Center= 5.9D-01, 6.4D-01, -1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.422855 4 C s 68 -4.895530 3 N s
69 -3.431580 3 N px 156 3.328364 6 N px
155 -2.663051 6 N s 99 -2.460741 4 C py
114 2.407443 4 C dyy 10 2.296028 1 C s
112 -2.087220 4 C dxy 184 -1.601189 7 N s
Vector 184 Occ=0.000000D+00 E= 4.870825D+00
MO Center= 2.7D-01, 8.4D-03, 1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.921788 7 N s 80 1.248258 3 N dyz
167 0.999662 6 N dyz 11 -0.977724 1 C px
86 -0.848941 3 N dyz 173 -0.835681 6 N dyz
185 -0.758222 7 N px 196 0.760120 7 N dyz
7 -0.703577 1 C px 97 0.702090 4 C s
Vector 185 Occ=0.000000D+00 E= 4.904130D+00
MO Center= 1.1D+00, -8.1D-02, 2.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.309996 1 C s 10 -1.285064 1 C s
165 1.199912 6 N dxz 184 -1.183071 7 N s
24 1.004697 1 C dxx 194 0.977029 7 N dxz
97 -0.891911 4 C s 68 0.885679 3 N s
196 0.867353 7 N dyz 171 -0.853312 6 N dxz
Vector 186 Occ=0.000000D+00 E= 4.911561D+00
MO Center= 9.0D-01, -2.6D-01, 5.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 3.068867 1 C s 184 -3.071998 7 N s
24 2.306562 1 C dxx 27 2.064035 1 C dyy
181 1.803383 7 N px 185 1.810633 7 N px
10 -1.642108 1 C s 198 -1.489522 7 N dxx
39 -1.432212 2 O s 7 1.389337 1 C px
Vector 187 Occ=0.000000D+00 E= 4.949573D+00
MO Center= 3.5D-01, -2.9D-01, 3.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.901287 1 C s 184 -2.142902 7 N s
97 -2.071458 4 C s 155 1.565566 6 N s
93 1.363597 4 C s 66 -1.238515 3 N py
83 -1.181618 3 N dxy 95 -1.111724 4 C py
6 -1.091546 1 C s 196 1.094714 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.962091D+00
MO Center= 7.2D-01, -4.0D-01, -6.4D-04, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.114241 1 C s 97 -1.798958 4 C s
184 -1.610648 7 N s 155 1.528130 6 N s
194 1.086242 7 N dxz 196 -1.064717 7 N dyz
6 -0.830728 1 C s 93 0.828223 4 C s
66 -0.820087 3 N py 200 -0.803621 7 N dxz
Vector 189 Occ=0.000000D+00 E= 5.007833D+00
MO Center= 2.8D-01, 3.9D-01, 5.6D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.324618 4 C s 167 1.251473 6 N dyz
184 1.212357 7 N s 80 -1.128650 3 N dyz
68 -1.111864 3 N s 70 -1.066489 3 N py
155 -1.065099 6 N s 173 -1.045301 6 N dyz
86 1.037439 3 N dyz 99 -0.877953 4 C py
Vector 190 Occ=0.000000D+00 E= 5.052632D+00
MO Center= -5.7D-01, -3.1D-02, -6.9D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.970735 7 N s 68 1.918763 3 N s
78 1.561309 3 N dxz 69 1.467258 3 N px
84 -1.455588 3 N dxz 10 -1.319833 1 C s
157 0.974337 6 N py 12 -0.893391 1 C py
27 -0.785010 1 C dyy 186 0.711403 7 N py
Vector 191 Occ=0.000000D+00 E= 5.075034D+00
MO Center= 5.9D-01, 5.8D-02, 3.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.500980 7 N s 97 -1.336534 4 C s
68 1.224184 3 N s 10 -1.146508 1 C s
165 1.138735 6 N dxz 171 -1.128349 6 N dxz
194 -1.076537 7 N dxz 200 1.054154 7 N dxz
26 0.779681 1 C dxz 80 0.698312 3 N dyz
Vector 192 Occ=0.000000D+00 E= 5.089031D+00
MO Center= 1.4D-01, 4.5D-01, 3.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.320838 3 N s 184 2.503037 7 N s
97 -2.204402 4 C s 188 -2.137761 7 N s
157 2.059696 6 N py 159 1.878373 6 N s
186 1.659377 7 N py 126 1.534649 5 O s
155 -1.389071 6 N s 10 -1.261621 1 C s
Vector 193 Occ=0.000000D+00 E= 5.111515D+00
MO Center= 1.5D-01, -4.1D-01, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.908497 3 N s 184 2.208519 7 N s
10 -2.190282 1 C s 155 1.973073 6 N s
188 1.740129 7 N s 97 -1.550922 4 C s
185 -1.505863 7 N px 159 -1.456845 6 N s
215 -1.296347 9 H s 65 -1.013595 3 N px
Vector 194 Occ=0.000000D+00 E= 5.128179D+00
MO Center= -2.6D-01, -3.6D-01, -3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.818071 3 N s 69 1.687660 3 N px
99 1.506891 4 C py 215 1.445106 9 H s
64 -1.387673 3 N s 184 -1.383298 7 N s
82 -1.312293 3 N dxx 155 -1.241995 6 N s
6 -1.131276 1 C s 87 -1.018044 3 N dzz
Vector 195 Occ=0.000000D+00 E= 5.141255D+00
MO Center= 5.1D-01, -8.1D-02, 2.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.413592 6 N s 170 -2.074778 6 N dxy
93 -1.537776 4 C s 157 1.516515 6 N py
156 -1.506773 6 N px 14 -1.363364 1 C s
126 1.348684 5 O s 98 -1.312617 4 C px
101 1.235179 4 C s 111 -1.240733 4 C dxx
Vector 196 Occ=0.000000D+00 E= 5.206552D+00
MO Center= -4.0D-01, 2.1D+00, -2.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.495664 5 O pz 121 -1.208786 5 O pz
129 -0.875463 5 O pz 10 0.740882 1 C s
133 0.505801 5 O pz 84 -0.502883 3 N dxz
104 -0.470849 4 C pz 171 0.470735 6 N dxz
78 0.425979 3 N dxz 165 -0.369317 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.233774D+00
MO Center= -1.9D-01, 1.4D-01, 9.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.879458 7 N s 83 -2.763214 3 N dxy
99 -2.147320 4 C py 126 1.884645 5 O s
170 -1.827745 6 N dxy 12 -1.592679 1 C py
77 1.597018 3 N dxy 157 1.385691 6 N py
199 -1.262806 7 N dxy 43 -1.224696 2 O s
Vector 198 Occ=0.000000D+00 E= 5.275665D+00
MO Center= 8.6D-01, -1.6D-01, 1.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.174993 6 N s 184 -5.766009 7 N s
159 -2.895756 6 N s 186 -2.637290 7 N py
12 2.241442 1 C py 188 2.029705 7 N s
39 1.953024 2 O s 199 1.724350 7 N dxy
99 1.420252 4 C py 190 1.416282 7 N py
Vector 199 Occ=0.000000D+00 E= 5.311225D+00
MO Center= 6.3D-01, 1.5D-01, 1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.982923 6 N s 184 -2.616715 7 N s
99 1.893753 4 C py 126 -1.472311 5 O s
156 -1.325259 6 N px 186 -1.211831 7 N py
157 -1.142825 6 N py 172 -1.061054 6 N dyy
98 -1.039413 4 C px 130 -1.036769 5 O s
Vector 200 Occ=0.000000D+00 E= 5.332348D+00
MO Center= -1.0D-01, -5.9D-01, -2.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.722319 7 N s 184 2.597485 7 N s
159 -2.411981 6 N s 101 2.310089 4 C s
11 -2.201501 1 C px 97 2.124173 4 C s
93 -1.739242 4 C s 14 -1.729675 1 C s
185 -1.657662 7 N px 83 1.381686 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.388579D+00
MO Center= -2.1D-01, 1.0D+00, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.419760 7 N s 10 2.242121 1 C s
159 1.848585 6 N s 14 1.687749 1 C s
11 1.402750 1 C px 70 -1.329241 3 N py
101 -1.284751 4 C s 98 -1.233598 4 C px
6 -1.104127 1 C s 97 -1.082753 4 C s
Vector 202 Occ=0.000000D+00 E= 5.590827D+00
MO Center= 8.9D-01, -4.5D-01, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.690050 7 N s 155 -3.346436 6 N s
159 3.192142 6 N s 188 -2.966449 7 N s
25 2.207835 1 C dxy 101 -2.127224 4 C s
97 -2.084314 4 C s 180 -1.913268 7 N s
225 1.574145 10 H s 14 1.534313 1 C s
Vector 203 Occ=0.000000D+00 E= 5.726903D+00
MO Center= 2.2D-01, 2.4D-01, 9.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.634755 9 H s 72 2.418279 3 N s
112 -2.099914 4 C dxy 184 1.848270 7 N s
152 1.771100 6 N px 10 -1.712216 1 C s
159 -1.720164 6 N s 225 -1.627723 10 H s
65 1.481470 3 N px 69 1.476642 3 N px
Vector 204 Occ=0.000000D+00 E= 5.794184D+00
MO Center= 8.2D-02, 2.4D-01, -5.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.618774 7 N s 159 -2.235529 6 N s
98 1.758007 4 C px 114 -1.728695 4 C dyy
156 1.575127 6 N px 112 -1.566840 4 C dxy
126 1.558519 5 O s 97 1.476163 4 C s
170 1.473797 6 N dxy 225 -1.431536 10 H s
Vector 205 Occ=0.000000D+00 E= 5.835952D+00
MO Center= -2.0D-01, -1.6D+00, 2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.127940 7 N s 25 -1.583669 1 C dxy
11 -1.425530 1 C px 159 -1.397713 6 N s
205 -1.240167 8 H s 27 -1.221000 1 C dyy
38 1.223698 2 O pz 101 1.041488 4 C s
12 -1.008688 1 C py 55 -0.981660 2 O dxz
Vector 206 Occ=0.000000D+00 E= 5.905403D+00
MO Center= -1.6D-01, -1.6D-01, -1.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.627690 6 N s 112 2.137539 4 C dxy
184 -1.919636 7 N s 27 -1.555438 1 C dyy
7 1.546408 1 C px 11 1.436583 1 C px
114 -1.309315 4 C dyy 82 1.241433 3 N dxx
188 -1.231010 7 N s 10 1.135436 1 C s
Vector 207 Occ=0.000000D+00 E= 5.981880D+00
MO Center= 2.3D-01, 3.8D-01, 2.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.800825 3 N s 225 3.194018 10 H s
215 -2.771812 9 H s 155 -2.757927 6 N s
170 -2.297243 6 N dxy 82 1.736089 3 N dxx
156 -1.598734 6 N px 159 1.569813 6 N s
226 1.522020 10 H s 160 -1.460707 6 N px
Vector 208 Occ=0.000000D+00 E= 6.228076D+00
MO Center= -3.0D-01, -1.7D+00, -6.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.242053 3 N s 155 1.951612 6 N s
27 -1.852950 1 C dyy 37 1.605871 2 O py
8 1.502733 1 C py 25 -1.318372 1 C dxy
36 1.164003 2 O px 7 1.125069 1 C px
170 1.123910 6 N dxy 12 -0.948414 1 C py
Vector 209 Occ=0.000000D+00 E= 6.598789D+00
MO Center= -3.6D-01, 1.8D+00, -1.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.386023 4 C dyy 95 2.854378 4 C py
124 2.376492 5 O py 93 2.184698 4 C s
112 -2.188026 4 C dxy 126 -1.725190 5 O s
143 -1.682193 5 O dyy 155 -1.534004 6 N s
128 1.480771 5 O py 159 1.249550 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843140D+00
MO Center= -4.7D-01, 2.3D+00, -2.9D-02, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.879508 5 O dxz 142 -0.983789 5 O dxz
138 0.562097 5 O dyz 113 0.503326 4 C dxz
144 -0.294321 5 O dyz 86 0.234001 3 N dyz
171 0.167355 6 N dxz 173 -0.167994 6 N dyz
158 -0.148142 6 N pz 115 0.138804 4 C dyz
Vector 211 Occ=0.000000D+00 E= 6.902598D+00
MO Center= -4.8D-01, 1.1D+00, -5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.129269 4 C dyy 112 -1.012002 4 C dxy
126 -0.944599 5 O s 188 -0.829806 7 N s
139 0.788169 5 O dzz 95 0.774427 4 C py
134 -0.774125 5 O dxx 159 0.750956 6 N s
99 0.731637 4 C py 93 0.623110 4 C s
Vector 212 Occ=0.000000D+00 E= 6.917779D+00
MO Center= -5.0D-01, -1.1D+00, -9.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.800250 2 O dxx 25 -0.794545 1 C dxy
52 -0.788206 2 O dzz 24 0.747585 1 C dxx
112 0.652540 4 C dxy 114 -0.636112 4 C dyy
85 -0.620660 3 N dyy 58 0.587431 2 O dzz
134 0.479067 5 O dxx 48 -0.464765 2 O dxy
Vector 213 Occ=0.000000D+00 E= 7.001795D+00
MO Center= -5.2D-01, -2.1D+00, -1.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.895482 2 O dyz 184 -1.758258 7 N s
57 -1.353147 2 O dyz 11 0.983539 1 C px
68 0.900624 3 N s 39 -0.816843 2 O s
42 -0.676875 2 O pz 28 -0.604747 1 C dyz
27 0.598706 1 C dyy 205 0.597902 8 H s
Vector 214 Occ=0.000000D+00 E= 7.087322D+00
MO Center= -4.7D-01, 2.2D+00, -3.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.902462 5 O dyz 144 -1.419992 5 O dyz
115 -0.999087 4 C dyz 136 -0.553630 5 O dxz
129 0.537764 5 O pz 142 0.414766 5 O dxz
51 0.344031 2 O dyz 113 0.331670 4 C dxz
84 -0.280400 3 N dxz 57 -0.267418 2 O dyz
Vector 215 Occ=0.000000D+00 E= 7.123092D+00
MO Center= -5.2D-01, -2.2D+00, -1.1D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.779951 2 O s 25 -1.973693 1 C dxy
49 1.338492 2 O dxz 205 -1.130357 8 H s
184 -0.987878 7 N s 24 -0.945735 1 C dxx
55 -0.947376 2 O dxz 48 0.935260 2 O dxy
40 -0.919489 2 O px 41 0.888331 2 O py
Vector 216 Occ=0.000000D+00 E= 7.262610D+00
MO Center= -5.1D-01, -8.6D-01, -7.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.989053 2 O s 126 2.793435 5 O s
27 -1.650920 1 C dyy 114 -1.437526 4 C dyy
48 -1.406633 2 O dxy 54 1.377974 2 O dxy
159 -1.365472 6 N s 128 -1.333949 5 O py
6 -1.271719 1 C s 41 1.222383 2 O py
Vector 217 Occ=0.000000D+00 E= 7.306378D+00
MO Center= -4.7D-01, 2.3D+00, -2.9D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.444199 4 C dxy 135 -1.703372 5 O dxy
141 1.628470 5 O dxy 184 -1.043407 7 N s
127 -1.028595 5 O px 159 0.902922 6 N s
114 0.739541 4 C dyy 111 -0.725557 4 C dxx
64 -0.674795 3 N s 39 -0.639692 2 O s
Vector 218 Occ=0.000000D+00 E= 7.357991D+00
MO Center= -4.9D-01, 5.8D-01, -5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.026222 5 O s 39 -4.010084 2 O s
99 -2.943156 4 C py 128 -2.522534 5 O py
114 -2.405156 4 C dyy 184 2.330919 7 N s
12 -1.867029 1 C py 159 -1.854848 6 N s
111 -1.750098 4 C dxx 93 -1.615379 4 C s
Vector 219 Occ=0.000000D+00 E= 7.429284D+00
MO Center= -5.2D-01, -1.9D+00, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.138483 2 O s 126 -2.980059 5 O s
12 2.523526 1 C py 41 2.339272 2 O py
27 -1.551843 1 C dyy 6 -1.439673 1 C s
99 1.422062 4 C py 114 1.373946 4 C dyy
14 1.296772 1 C s 40 1.271411 2 O px
Vector 220 Occ=0.000000D+00 E= 8.783272D+00
MO Center= -7.8D-02, -8.3D-01, -3.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.969353 1 C s 6 5.498186 1 C s
97 3.527579 4 C s 18 -3.074453 1 C dxx
23 -3.077155 1 C dzz 21 -3.044039 1 C dyy
27 -3.003542 1 C dyy 24 -2.974250 1 C dxx
29 -2.890314 1 C dzz 72 -2.108623 3 N s
Vector 221 Occ=0.000000D+00 E= 8.871430D+00
MO Center= -1.3D-01, 1.0D+00, -4.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.965749 4 C s 93 5.431020 4 C s
159 -3.805786 6 N s 188 3.225099 7 N s
114 -3.202248 4 C dyy 108 -3.048076 4 C dyy
110 -3.011282 4 C dzz 105 -2.983434 4 C dxx
116 -2.833830 4 C dzz 111 -2.801118 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272852D+01
MO Center= 1.1D+00, -1.3D-01, 1.8D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.008513 7 N s 155 -5.945053 6 N s
188 -5.048453 7 N s 180 4.827569 7 N s
159 4.446124 6 N s 151 -3.898937 6 N s
14 2.774476 1 C s 101 -2.496669 4 C s
192 -2.456667 7 N dxx 197 -2.467104 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.279991D+01
MO Center= -8.9D-01, 3.9D-02, 1.6D-03, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.677102 3 N s 64 6.464735 3 N s
81 -3.268198 3 N dzz 79 -3.227683 3 N dyy
76 -3.202851 3 N dxx 82 -2.982330 3 N dxx
85 -2.912146 3 N dyy 87 -2.802752 3 N dzz
72 -1.953160 3 N s 60 -1.882653 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287041D+01
MO Center= 1.1D+00, 8.0D-02, 2.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.243524 6 N s 155 4.996175 6 N s
180 4.683115 7 N s 184 4.020180 7 N s
166 -2.532284 6 N dyy 168 -2.491099 6 N dzz
163 -2.451675 6 N dxx 195 -2.170899 7 N dyy
172 -2.157472 6 N dyy 197 -2.095461 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.767237D+01
MO Center= -5.2D-01, -1.8D+00, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.249826 2 O s 39 6.083147 2 O s
47 -3.131114 2 O dxx 50 -3.141841 2 O dyy
52 -3.131697 2 O dzz 122 2.656325 5 O s
53 -2.625246 2 O dxx 56 -2.627603 2 O dyy
58 -2.618084 2 O dzz 43 -2.397223 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777847D+01
MO Center= -4.8D-01, 1.8D+00, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.909915 5 O s 122 7.009180 5 O s
137 -3.147801 5 O dyy 134 -3.129091 5 O dxx
139 -3.134906 5 O dzz 39 -2.955789 2 O s
99 -2.802752 4 C py 140 -2.775088 5 O dxx
145 -2.770431 5 O dzz 143 -2.634755 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.576138D+01
MO Center= -1.1D-01, 8.3D-01, -3.7D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.421652 4 C s 93 4.741341 4 C s
159 -4.522335 6 N s 89 -4.208131 4 C s
188 3.970507 7 N s 10 -3.756288 1 C s
111 -3.144204 4 C dxx 114 -3.131096 4 C dyy
116 -3.108188 4 C dzz 110 -2.655331 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.582017D+01
MO Center= -8.2D-02, -6.7D-01, -2.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.882171 1 C s 97 5.732256 4 C s
6 4.855011 1 C s 2 -4.217117 1 C s
29 -3.131749 1 C dzz 27 -2.989053 1 C dyy
24 -2.923804 1 C dxx 23 -2.659843 1 C dzz
72 -2.615264 3 N s 18 -2.558643 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.021559D+01
MO Center= 8.2D-01, -2.8D-01, 1.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.657559 7 N s 180 4.161065 7 N s
188 -3.589929 7 N s 176 -3.442538 7 N s
68 3.180448 3 N s 155 3.029384 6 N s
151 2.686752 6 N s 147 -2.138600 6 N s
201 -2.120244 7 N dyy 203 -2.063851 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.118771D+01
MO Center= 8.3D-01, 2.4D-02, 1.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.085894 7 N s 155 6.870991 6 N s
188 5.630881 7 N s 159 -4.863214 6 N s
68 4.122565 3 N s 101 3.063451 4 C s
147 -3.047060 6 N s 151 2.938718 6 N s
180 -2.916686 7 N s 14 -2.801174 1 C s
Vector 231 Occ=0.000000D+00 E= 5.126846D+01
MO Center= -2.6D-01, 2.4D-01, 1.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.899898 3 N s 155 -4.630500 6 N s
64 4.042242 3 N s 60 -3.732504 3 N s
159 3.316234 6 N s 82 -2.761678 3 N dxx
151 -2.764235 6 N s 72 -2.708440 3 N s
85 -2.600920 3 N dyy 147 2.522639 6 N s
Vector 232 Occ=0.000000D+00 E= 6.704071D+01
MO Center= -5.0D-01, 2.7D-01, -7.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.481995 5 O s 39 3.905357 2 O s
122 3.793100 5 O s 35 3.571177 2 O s
118 -3.220333 5 O s 31 -2.910844 2 O s
117 2.015881 5 O s 140 -1.891940 5 O dxx
145 -1.895578 5 O dzz 143 -1.842819 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.737615D+01
MO Center= -5.0D-01, -2.1D-01, -8.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.004758 5 O s 39 5.460165 2 O s
35 3.812189 2 O s 122 -3.293314 5 O s
31 -3.245573 2 O s 118 2.924849 5 O s
184 -2.590054 7 N s 99 2.436522 4 C py
155 2.206776 6 N s 30 2.021547 2 O s
center of mass
--------------
x = -0.00291802 y = 0.02920558 z = -0.03410007
moments of inertia (a.u.)
------------------
804.420054801154 -14.298083202055 -5.957656172759
-14.298083202055 237.730795382400 -8.659821770778
-5.957656172759 -8.659821770778 1037.820442678947
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.705796 0.232027 0.232027 -1.169849
1 0 1 0 -0.927485 -0.632548 -0.632548 0.337610
1 0 0 1 0.348984 0.843201 0.843201 -1.337418
2 2 0 0 -24.025595 -78.804989 -78.804989 133.584383
2 1 1 0 7.505887 -4.374347 -4.374347 16.254581
2 1 0 1 -0.709887 -1.649014 -1.649014 2.588140
2 0 2 0 -36.402990 -225.496256 -225.496256 414.589521
2 0 1 1 -2.279969 -2.040503 -2.040503 1.801038
2 0 0 2 -29.351430 -15.580591 -15.580591 1.809752
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.144355 -1.965165 -0.063297 0.000544 -0.000276 -0.001660
2 O -0.991602 -4.344722 -0.220414 0.001216 0.000461 0.000597
3 N -1.731820 0.092712 -0.006207 0.000638 0.000944 0.000484
4 C -0.234011 2.272548 -0.000650 -0.003796 0.000444 0.001340
5 O -0.897848 4.452143 -0.055027 0.000613 0.000145 -0.000917
6 N 2.147452 1.254694 0.058295 0.002722 -0.000459 0.000100
7 N 2.192829 -1.357739 0.015350 -0.001015 -0.002720 -0.000444
8 H -2.206202 -4.664135 1.094200 -0.000310 0.000539 0.000155
9 H -3.592786 0.113243 -0.381583 -0.000048 0.000032 0.000011
10 H 3.755711 2.257163 0.065117 -0.000564 0.000889 0.000335
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.65 |
----------------------------------------
| WALL | 0.01 | 14.67 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 5 -392.70090293 -1.0D-04 0.00180 0.00056 0.05072 0.15355 545.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33923 -0.00129
2 Stretch 1 3 1.37567 0.00125
3 Stretch 1 7 1.27855 -0.00087
4 Stretch 2 8 0.96210 0.00022
5 Stretch 3 4 1.39959 -0.00099
6 Stretch 3 9 1.00467 0.00004
7 Stretch 4 5 1.20604 -0.00002
8 Stretch 4 6 1.37085 0.00180
9 Stretch 6 7 1.38284 0.00116
10 Stretch 6 10 1.00286 -0.00001
11 Bend 1 2 8 110.11768 -0.00050
12 Bend 1 3 4 107.85761 0.00048
13 Bend 1 3 9 127.06883 -0.00026
14 Bend 1 7 6 103.59590 -0.00044
15 Bend 2 1 3 122.76758 -0.00022
16 Bend 2 1 7 124.21144 -0.00054
17 Bend 3 1 7 113.01493 0.00077
18 Bend 3 4 5 128.55036 0.00055
19 Bend 3 4 6 101.35132 -0.00037
20 Bend 4 3 9 123.13438 -0.00022
21 Bend 4 6 7 114.10373 -0.00045
22 Bend 4 6 10 124.91656 -0.00030
23 Bend 5 4 6 130.09578 -0.00019
24 Bend 7 6 10 120.94032 0.00075
25 Torsion 1 3 4 5 176.87253 -0.00020
26 Torsion 1 3 4 6 -2.58894 -0.00004
27 Torsion 1 7 6 4 -0.15849 -0.00005
28 Torsion 1 7 6 10 -177.98442 -0.00000
29 Torsion 2 1 3 4 -176.29784 -0.00025
30 Torsion 2 1 3 9 -11.91082 -0.00023
31 Torsion 2 1 7 6 177.48161 0.00036
32 Torsion 3 1 2 8 -53.38633 0.00031
33 Torsion 3 1 7 6 -1.64303 0.00004
34 Torsion 3 4 6 7 1.75441 0.00008
35 Torsion 3 4 6 10 179.48029 0.00005
36 Torsion 4 3 1 7 2.84128 0.00006
37 Torsion 5 4 3 9 11.73202 -0.00020
38 Torsion 5 4 6 7 -177.69503 0.00024
39 Torsion 5 4 6 10 0.03085 0.00022
40 Torsion 6 4 3 9 -167.72945 -0.00004
41 Torsion 7 1 2 8 127.57183 -0.00004
42 Torsion 7 1 3 9 167.22829 0.00008
Restricting large step in mode 1 eval= 3.2D-04 step=-3.5D-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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 546.4
Time prior to 1st pass: 546.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.6994461221 -6.95D+02 4.11D-04 1.05D-02 553.4
d= 0,ls=0.0,diis 2 -392.7009103847 -1.46D-03 9.52D-05 2.69D-04 560.4
d= 0,ls=0.0,diis 3 -392.7009735400 -6.32D-05 2.24D-05 1.22D-05 567.3
d= 0,ls=0.0,diis 4 -392.7009752530 -1.71D-06 8.43D-06 1.24D-05 574.4
d= 0,ls=0.0,diis 5 -392.7009764588 -1.21D-06 3.19D-06 8.03D-07 581.4
d= 0,ls=0.0,diis 6 -392.7009765509 -9.21D-08 1.21D-06 5.70D-08 588.4
Total DFT energy = -392.700976550937
One electron energy = -1133.685418726298
Coulomb energy = 488.503558557281
Exchange-Corr. energy = -49.817845606678
Nuclear repulsion energy = 302.298729224758
Numeric. integr. density = 51.999998836738
Total iterative time = 42.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969801D+01
MO Center= -5.5D-01, -2.3D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553967 2 O s 31 0.464495 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960485D+01
MO Center= -4.7D-01, 2.4D+00, -3.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553953 5 O s 118 0.464625 5 O s
126 0.029059 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482621D+01
MO Center= 1.1D+00, 6.6D-01, 3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560354 6 N s 147 0.458807 6 N s
155 0.038894 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482138D+01
MO Center= -9.2D-01, 5.7D-02, -9.4D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560344 3 N s 60 0.458810 3 N s
68 0.038086 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479728D+01
MO Center= 1.2D+00, -7.2D-01, 8.9D-03, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560361 7 N s 176 0.458773 7 N s
184 0.041283 7 N s 188 -0.030892 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069269D+01
MO Center= -1.2D-01, 1.2D+00, 2.2D-04, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566367 4 C s 89 0.453191 4 C s
97 0.068382 4 C s 93 0.026700 4 C s
Vector 7 Occ=2.000000D+00 E=-1.069233D+01
MO Center= -8.8D-02, -1.0D+00, -4.1D-02, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566359 1 C s 2 0.453149 1 C s
10 0.067587 1 C s 6 0.028022 1 C s
Vector 8 Occ=2.000000D+00 E=-1.254482D+00
MO Center= -2.3D-01, -1.2D+00, -1.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.373713 2 O s 39 0.229827 2 O s
6 0.210769 1 C s 64 0.170285 3 N s
180 0.157819 7 N s 151 0.152648 6 N s
31 -0.127867 2 O s 93 0.112405 4 C s
10 0.092900 1 C s 2 -0.087724 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209442D+00
MO Center= -1.3D-01, -8.1D-02, -5.7D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.309958 2 O s 39 0.226117 2 O s
122 -0.223347 5 O s 151 -0.216837 6 N s
93 -0.199613 4 C s 126 -0.172042 5 O s
64 -0.140576 3 N s 180 -0.117064 7 N s
31 -0.106246 2 O s 97 -0.092174 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150726D+00
MO Center= -3.5D-02, 1.1D+00, -1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.393659 5 O s 126 0.262122 5 O s
180 -0.203152 7 N s 151 -0.168064 6 N s
118 -0.135527 5 O s 35 0.129188 2 O s
93 0.115387 4 C s 95 0.109640 4 C py
91 0.093266 4 C py 117 -0.087462 5 O s
Vector 11 Occ=2.000000D+00 E=-1.047763D+00
MO Center= -2.8D-01, 9.0D-02, -2.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425032 3 N s 151 -0.227550 6 N s
68 0.178723 3 N s 180 -0.171506 7 N s
60 -0.145913 3 N s 155 -0.123438 6 N s
59 -0.093993 3 N s 184 -0.086331 7 N s
122 -0.080208 5 O s 147 0.080399 6 N s
Vector 12 Occ=2.000000D+00 E=-9.438579D-01
MO Center= 6.2D-01, -4.4D-03, 9.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302440 6 N s 180 -0.292918 7 N s
6 -0.220760 1 C s 155 0.148512 6 N s
122 -0.137137 5 O s 93 0.134552 4 C s
184 -0.124388 7 N s 147 -0.102090 6 N s
176 0.098214 7 N s 35 0.097429 2 O s
Vector 13 Occ=2.000000D+00 E=-7.669455D-01
MO Center= 1.2D-01, 3.5D-01, -1.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.269927 4 C s 152 -0.199346 6 N px
65 0.164917 3 N px 215 -0.144813 9 H s
225 -0.137631 10 H s 148 -0.136689 6 N px
61 0.115002 3 N px 64 -0.111110 3 N s
214 -0.104236 9 H s 68 -0.101406 3 N s
Vector 14 Occ=2.000000D+00 E=-7.508114D-01
MO Center= -2.4D-01, -8.9D-01, 3.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.277546 1 C s 37 0.178624 2 O py
180 -0.172365 7 N s 66 -0.140807 3 N py
153 0.135698 6 N py 33 0.120766 2 O py
205 -0.116191 8 H s 41 0.114115 2 O py
94 0.112314 4 C px 36 0.107099 2 O px
Vector 15 Occ=2.000000D+00 E=-6.925392D-01
MO Center= -5.3D-01, -6.5D-01, -2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.201839 3 N py 8 0.184575 1 C py
36 -0.157393 2 O px 93 -0.141767 4 C s
62 -0.133193 3 N py 4 0.122136 1 C py
65 0.122673 3 N px 70 -0.114289 3 N py
7 -0.113688 1 C px 205 0.114031 8 H s
Vector 16 Occ=2.000000D+00 E=-6.224527D-01
MO Center= 1.1D-01, -4.9D-01, 2.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.186626 6 N py 182 -0.163873 7 N py
38 0.156878 2 O pz 7 0.133006 1 C px
65 -0.127780 3 N px 149 0.122461 6 N py
181 -0.111274 7 N px 42 0.110354 2 O pz
178 -0.108776 7 N py 205 0.107189 8 H s
Vector 17 Occ=2.000000D+00 E=-6.022804D-01
MO Center= -8.7D-04, 2.7D-01, -6.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.183697 6 N px 94 -0.165805 4 C px
65 0.152736 3 N px 215 -0.148541 9 H s
225 0.125247 10 H s 67 0.123082 3 N pz
148 0.123136 6 N px 90 -0.110670 4 C px
9 0.106061 1 C pz 156 0.104973 6 N px
Vector 18 Occ=2.000000D+00 E=-5.834748D-01
MO Center= 3.5D-01, -2.1D-02, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.156908 6 N px 225 0.156293 10 H s
37 -0.136969 2 O py 153 0.125564 6 N py
65 0.120961 3 N px 8 0.118553 1 C py
96 -0.114338 4 C pz 154 -0.110686 6 N pz
148 0.105930 6 N px 67 -0.103221 3 N pz
Vector 19 Occ=2.000000D+00 E=-5.420379D-01
MO Center= -3.2D-01, 9.8D-02, -7.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.210389 5 O s 124 0.197420 5 O py
39 0.185336 2 O s 38 -0.169298 2 O pz
93 -0.163740 4 C s 122 0.163166 5 O s
37 -0.162018 2 O py 120 0.139138 5 O py
35 0.132414 2 O s 41 -0.130440 2 O py
Vector 20 Occ=2.000000D+00 E=-5.266789D-01
MO Center= -4.2D-01, 8.1D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.232180 5 O py 126 0.232074 5 O s
122 0.184991 5 O s 38 0.179876 2 O pz
95 -0.176467 4 C py 120 0.164707 5 O py
128 0.149750 5 O py 42 0.138041 2 O pz
39 -0.125017 2 O s 34 0.121909 2 O pz
Vector 21 Occ=2.000000D+00 E=-4.678350D-01
MO Center= -3.3D-01, -1.2D+00, -5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.300666 2 O px 40 0.261168 2 O px
32 0.202611 2 O px 37 -0.164494 2 O py
41 -0.161379 2 O py 125 -0.120910 5 O pz
33 -0.111617 2 O py 159 -0.108272 6 N s
96 -0.103623 4 C pz 9 0.102598 1 C pz
Vector 22 Occ=2.000000D+00 E=-4.355586D-01
MO Center= 1.4D-01, 2.1D-01, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.227423 5 O pz 183 -0.206731 7 N pz
129 0.192910 5 O pz 187 -0.169546 7 N pz
154 -0.153895 6 N pz 121 0.152232 5 O pz
36 0.139438 2 O px 38 0.139603 2 O pz
96 0.133873 4 C pz 40 0.132962 2 O px
Vector 23 Occ=2.000000D+00 E=-4.255234D-01
MO Center= 8.6D-01, -1.6D-01, -5.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.267544 7 N px 180 0.251529 7 N s
185 0.226553 7 N px 184 0.216969 7 N s
177 0.187528 7 N px 123 0.145751 5 O px
182 -0.143426 7 N py 6 -0.138111 1 C s
151 -0.126011 6 N s 127 0.124119 5 O px
Vector 24 Occ=2.000000D+00 E=-4.015519D-01
MO Center= -2.9D-01, 3.9D-02, 7.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.314843 3 N pz 71 0.285922 3 N pz
154 -0.207081 6 N pz 63 0.203241 3 N pz
158 -0.188201 6 N pz 150 -0.132903 6 N pz
38 -0.118740 2 O pz 125 -0.104511 5 O pz
9 0.101471 1 C pz 42 -0.096667 2 O pz
Vector 25 Occ=2.000000D+00 E=-3.569171D-01
MO Center= -1.3D-01, 1.5D+00, -2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.351421 5 O px 127 0.319735 5 O px
119 0.238224 5 O px 184 -0.174486 7 N s
66 0.138602 3 N py 112 0.135066 4 C dxy
159 -0.126603 6 N s 181 -0.112269 7 N px
182 0.102192 7 N py 152 0.099955 6 N px
Vector 26 Occ=2.000000D+00 E=-2.969176D-01
MO Center= 3.3D-01, 3.7D-01, 3.3D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.243566 6 N pz 154 -0.236234 6 N pz
125 0.225938 5 O pz 183 0.216590 7 N pz
187 0.210690 7 N pz 129 0.209248 5 O pz
9 0.183493 1 C pz 13 0.165191 1 C pz
150 -0.153991 6 N pz 121 0.151726 5 O pz
Vector 27 Occ=0.000000D+00 E=-2.234893D-02
MO Center= -2.0D+00, -2.0D+00, 7.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.472269 8 H s 188 1.371797 7 N s
217 -1.028783 9 H s 16 -0.852708 1 C py
101 0.843025 4 C s 15 -0.475657 1 C px
72 0.414014 3 N s 206 -0.350105 8 H s
103 -0.320939 4 C py 161 0.302227 6 N py
Vector 28 Occ=0.000000D+00 E= 5.975784D-03
MO Center= 8.3D-01, 5.7D-01, -5.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.848896 10 H s 188 -1.266701 7 N s
207 -1.204716 8 H s 217 1.146949 9 H s
160 -0.928936 6 N px 72 -0.869548 3 N s
14 0.843957 1 C s 161 -0.738715 6 N py
226 0.663791 10 H s 101 -0.521277 4 C s
Vector 29 Occ=0.000000D+00 E= 1.248495D-02
MO Center= -5.0D-01, 8.3D-02, 2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.537428 9 H s 227 -1.776927 10 H s
14 -1.681840 1 C s 73 1.529781 3 N px
188 1.520495 7 N s 160 1.248088 6 N px
207 -0.920329 8 H s 216 0.787802 9 H s
10 -0.718958 1 C s 102 0.719964 4 C px
Vector 30 Occ=0.000000D+00 E= 3.920083D-02
MO Center= -4.1D-01, -5.6D-01, 1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.443978 1 C py 14 2.234176 1 C s
17 1.409305 1 C pz 159 1.368949 6 N s
72 -1.339395 3 N s 97 1.091680 4 C s
103 1.060962 4 C py 188 -1.048123 7 N s
73 -1.003225 3 N px 101 -0.954042 4 C s
Vector 31 Occ=0.000000D+00 E= 4.572752D-02
MO Center= 1.2D-01, -5.1D-01, -2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.803589 1 C s 101 4.757092 4 C s
72 -3.021955 3 N s 188 -2.290160 7 N s
159 -2.096324 6 N s 10 1.821738 1 C s
227 -1.471811 10 H s 207 -1.329623 8 H s
97 1.292558 4 C s 130 -1.197744 5 O s
Vector 32 Occ=0.000000D+00 E= 5.745907D-02
MO Center= 4.4D-01, -1.4D-01, -3.0D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.709373 1 C py 103 1.491719 4 C py
130 -1.430011 5 O s 15 -1.343646 1 C px
188 1.029472 7 N s 72 -0.935391 3 N s
217 -0.915270 9 H s 14 0.862848 1 C s
190 -0.819902 7 N py 97 0.778280 4 C s
Vector 33 Occ=0.000000D+00 E= 6.224306D-02
MO Center= 4.5D-01, -9.2D-02, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.474836 1 C px 188 -1.885532 7 N s
101 -1.755780 4 C s 130 1.521165 5 O s
103 -1.448261 4 C py 16 -1.362819 1 C py
72 1.369618 3 N s 217 1.358505 9 H s
14 -1.184132 1 C s 102 -1.057158 4 C px
Vector 34 Occ=0.000000D+00 E= 6.564342D-02
MO Center= -1.1D+00, -2.4D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.079707 3 N s 15 4.132443 1 C px
14 -3.878430 1 C s 130 -2.295125 5 O s
103 2.146639 4 C py 207 1.891986 8 H s
102 -1.777122 4 C px 74 -1.298972 3 N py
43 1.234613 2 O s 190 1.231368 7 N py
Vector 35 Occ=0.000000D+00 E= 7.876157D-02
MO Center= -2.6D-01, 2.5D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.903014 1 C py 101 -2.370759 4 C s
14 2.193710 1 C s 72 -1.844554 3 N s
104 -1.850412 4 C pz 188 -1.731620 7 N s
17 1.576587 1 C pz 43 1.525194 2 O s
207 0.874335 8 H s 159 0.858766 6 N s
Vector 36 Occ=0.000000D+00 E= 8.300131D-02
MO Center= -1.6D-01, 8.7D-01, 4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.257120 4 C s 159 -3.095477 6 N s
188 2.224512 7 N s 16 -2.154717 1 C py
102 1.794699 4 C px 14 -1.307509 1 C s
104 1.300468 4 C pz 15 -1.249795 1 C px
74 0.718315 3 N py 207 -0.711436 8 H s
Vector 37 Occ=0.000000D+00 E= 9.448147D-02
MO Center= -4.8D-01, -5.1D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.732222 1 C s 101 -6.899278 4 C s
159 5.149340 6 N s 103 4.125365 4 C py
207 -3.404584 8 H s 188 -3.184453 7 N s
43 -2.837474 2 O s 72 2.749805 3 N s
160 -2.545269 6 N px 16 -2.391042 1 C py
Vector 38 Occ=0.000000D+00 E= 1.042641D-01
MO Center= -4.0D-01, 8.3D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.102820 4 C px 159 -6.762294 6 N s
72 5.254755 3 N s 217 3.832456 9 H s
14 -3.320965 1 C s 15 3.178149 1 C px
227 -2.784447 10 H s 101 2.487203 4 C s
43 1.805788 2 O s 188 -1.512468 7 N s
Vector 39 Occ=0.000000D+00 E= 1.163768D-01
MO Center= 2.8D-01, -5.1D-02, -4.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.105595 4 C s 14 -18.706046 1 C s
188 17.829921 7 N s 159 -14.908271 6 N s
16 -10.638707 1 C py 103 -8.682796 4 C py
161 4.436355 6 N py 190 4.228054 7 N py
43 -2.285194 2 O s 189 -2.270631 7 N px
Vector 40 Occ=0.000000D+00 E= 1.301600D-01
MO Center= -6.8D-01, -1.2D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.544678 4 C s 73 -4.531574 3 N px
14 -3.809236 1 C s 10 2.033839 1 C s
97 1.997947 4 C s 217 -1.828181 9 H s
74 -1.645939 3 N py 216 -1.624883 9 H s
15 1.558753 1 C px 103 -1.183583 4 C py
Vector 41 Occ=0.000000D+00 E= 1.419271D-01
MO Center= -8.5D-01, 3.5D-02, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.728866 6 N s 188 -7.013387 7 N s
73 -4.193305 3 N px 161 -3.877802 6 N py
217 -3.561632 9 H s 10 2.904297 1 C s
72 -2.424837 3 N s 190 -2.433474 7 N py
160 -2.406536 6 N px 16 2.376161 1 C py
Vector 42 Occ=0.000000D+00 E= 1.447792D-01
MO Center= 8.1D-01, 6.9D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.915282 1 C s 101 -10.454723 4 C s
16 4.663232 1 C py 103 3.872441 4 C py
161 3.809740 6 N py 160 2.796601 6 N px
227 -2.556356 10 H s 74 2.422321 3 N py
97 1.822458 4 C s 188 1.802309 7 N s
Vector 43 Occ=0.000000D+00 E= 1.532799D-01
MO Center= 1.2D+00, 4.8D-01, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.495473 4 C s 160 -5.358131 6 N px
188 5.192221 7 N s 14 5.122752 1 C s
72 -3.791356 3 N s 73 -3.637406 3 N px
227 3.627427 10 H s 159 -3.537811 6 N s
190 2.901941 7 N py 74 2.416903 3 N py
Vector 44 Occ=0.000000D+00 E= 1.695858D-01
MO Center= -4.6D-01, -1.0D+00, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.186976 4 C s 188 -4.110588 7 N s
15 -3.626633 1 C px 72 -3.324303 3 N s
159 3.078065 6 N s 206 -2.552799 8 H s
16 -2.441028 1 C py 10 1.892662 1 C s
161 -1.753046 6 N py 14 1.731145 1 C s
Vector 45 Occ=0.000000D+00 E= 1.900739D-01
MO Center= 7.3D-01, -3.3D-01, -4.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.207029 1 C s 189 3.032008 7 N px
97 -2.857814 4 C s 160 -2.311230 6 N px
43 -2.009978 2 O s 101 1.983889 4 C s
206 1.933481 8 H s 15 -1.571124 1 C px
16 -1.546739 1 C py 188 -1.516951 7 N s
Vector 46 Occ=0.000000D+00 E= 1.912302D-01
MO Center= -5.5D-02, -7.9D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.196923 4 C s 14 -4.681644 1 C s
10 -3.875460 1 C s 74 -3.444982 3 N py
102 -2.114732 4 C px 103 -2.008423 4 C py
15 1.690721 1 C px 159 -1.686684 6 N s
97 1.661425 4 C s 207 1.318521 8 H s
Vector 47 Occ=0.000000D+00 E= 1.992370D-01
MO Center= 4.4D-01, 1.9D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.117234 4 C s 72 -4.557019 3 N s
101 3.583660 4 C s 159 -2.832186 6 N s
73 -2.518166 3 N px 189 -1.995838 7 N px
188 1.786621 7 N s 162 1.749760 6 N pz
75 1.542449 3 N pz 15 1.477123 1 C px
Vector 48 Occ=0.000000D+00 E= 2.090546D-01
MO Center= -3.6D-01, -3.2D-01, 6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.750484 3 N s 101 -10.312469 4 C s
159 7.505085 6 N s 14 -3.613624 1 C s
10 -3.421613 1 C s 97 -3.210613 4 C s
216 -2.528515 9 H s 16 2.457778 1 C py
103 2.344525 4 C py 207 2.102690 8 H s
Vector 49 Occ=0.000000D+00 E= 2.274045D-01
MO Center= 5.4D-02, -2.3D-02, 5.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.313602 6 N s 74 -3.874543 3 N py
102 -3.855191 4 C px 15 3.775022 1 C px
72 -3.457205 3 N s 161 3.236887 6 N py
73 -2.242795 3 N px 14 -1.878411 1 C s
160 -1.869768 6 N px 191 1.741054 7 N pz
Vector 50 Occ=0.000000D+00 E= 2.309301D-01
MO Center= 4.4D-01, -7.0D-01, 7.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.157743 1 C s 16 5.617509 1 C py
72 -4.544067 3 N s 190 -3.983157 7 N py
101 -3.677618 4 C s 74 3.015781 3 N py
159 2.666040 6 N s 10 2.507770 1 C s
160 2.236538 6 N px 73 -1.623320 3 N px
Vector 51 Occ=0.000000D+00 E= 2.440961D-01
MO Center= 1.3D-01, -6.4D-01, -2.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.550559 6 N s 72 -4.937475 3 N s
101 -3.260484 4 C s 190 -3.263105 7 N py
14 2.778514 1 C s 17 2.602067 1 C pz
191 -2.463790 7 N pz 15 -2.327946 1 C px
102 -1.943431 4 C px 226 -1.880855 10 H s
Vector 52 Occ=0.000000D+00 E= 2.479350D-01
MO Center= -1.8D-01, -1.2D+00, 4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.478313 6 N s 14 8.403964 1 C s
16 5.020152 1 C py 10 4.859698 1 C s
97 3.972558 4 C s 161 3.628898 6 N py
73 -3.452716 3 N px 15 3.173638 1 C px
101 -2.688172 4 C s 45 -2.619466 2 O py
Vector 53 Occ=0.000000D+00 E= 2.643255D-01
MO Center= -7.2D-02, 2.6D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.713957 6 N s 73 -6.233821 3 N px
188 -6.044878 7 N s 216 -5.351638 9 H s
14 4.915143 1 C s 226 -4.711837 10 H s
97 3.840689 4 C s 10 3.504602 1 C s
160 3.210449 6 N px 217 -2.146726 9 H s
Vector 54 Occ=0.000000D+00 E= 2.657564D-01
MO Center= 2.5D-01, -1.4D+00, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.362387 6 N s 206 -5.304548 8 H s
188 -4.972383 7 N s 14 4.239082 1 C s
190 -4.083727 7 N py 72 -4.039408 3 N s
43 3.967366 2 O s 46 3.599436 2 O pz
15 -3.242400 1 C px 161 -2.650555 6 N py
Vector 55 Occ=0.000000D+00 E= 2.748509D-01
MO Center= -2.0D-02, -4.3D-01, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.439940 6 N s 14 -6.609710 1 C s
43 -4.567438 2 O s 190 -4.350907 7 N py
72 4.198188 3 N s 101 3.720259 4 C s
74 -3.686882 3 N py 161 -2.909622 6 N py
206 2.902465 8 H s 216 -2.898228 9 H s
Vector 56 Occ=0.000000D+00 E= 2.886982D-01
MO Center= -2.8D-01, -2.1D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.871116 6 N s 188 -12.696229 7 N s
101 -10.703821 4 C s 14 7.808690 1 C s
72 7.439808 3 N s 43 -4.309080 2 O s
161 -3.005416 6 N py 74 2.932083 3 N py
190 -2.938578 7 N py 160 -2.671729 6 N px
Vector 57 Occ=0.000000D+00 E= 2.932932D-01
MO Center= -1.9D-01, 1.4D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.478059 6 N s 188 -17.805337 7 N s
72 -9.736961 3 N s 190 -7.484640 7 N py
14 7.117716 1 C s 101 -5.490900 4 C s
16 5.219309 1 C py 216 4.059623 9 H s
161 -3.941140 6 N py 10 3.893110 1 C s
Vector 58 Occ=0.000000D+00 E= 2.962941D-01
MO Center= 6.2D-01, 2.4D-01, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.691026 7 N s 161 11.062800 6 N py
159 -8.767925 6 N s 190 7.082485 7 N py
102 -5.190150 4 C px 226 -4.072813 10 H s
73 3.578439 3 N px 216 2.925689 9 H s
72 -2.583810 3 N s 189 2.484856 7 N px
Vector 59 Occ=0.000000D+00 E= 3.189121D-01
MO Center= -3.9D-01, 1.5D+00, 3.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.803144 6 N s 188 -7.234628 7 N s
14 4.843275 1 C s 101 -4.290428 4 C s
43 -3.610672 2 O s 104 -2.837589 4 C pz
161 -2.597015 6 N py 103 2.533719 4 C py
190 -2.527628 7 N py 133 2.451624 5 O pz
Vector 60 Occ=0.000000D+00 E= 3.260760D-01
MO Center= 3.3D-01, 4.0D-01, 9.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.333370 3 N s 101 8.181686 4 C s
14 -8.105431 1 C s 159 -7.013622 6 N s
160 6.378431 6 N px 73 6.293767 3 N px
161 4.539218 6 N py 226 -4.154517 10 H s
155 3.667971 6 N s 103 -3.430131 4 C py
Vector 61 Occ=0.000000D+00 E= 3.394505D-01
MO Center= -4.8D-02, 1.3D+00, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.245339 6 N s 188 -17.561127 7 N s
190 -6.814984 7 N py 161 -6.027651 6 N py
160 4.403143 6 N px 102 -3.584039 4 C px
131 3.003453 5 O px 226 -2.791837 10 H s
73 2.384651 3 N px 189 -2.096128 7 N px
Vector 62 Occ=0.000000D+00 E= 3.426693D-01
MO Center= -4.5D-02, 1.3D+00, -6.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.121354 6 N s 188 -26.152741 7 N s
14 19.832425 1 C s 101 -18.163987 4 C s
103 9.757362 4 C py 190 -6.718315 7 N py
161 -6.001133 6 N py 16 5.959194 1 C py
10 5.598165 1 C s 97 -5.537403 4 C s
Vector 63 Occ=0.000000D+00 E= 3.524109D-01
MO Center= 2.5D-01, -1.0D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.788895 7 N s 101 19.916756 4 C s
159 -18.832783 6 N s 14 -16.358972 1 C s
16 -12.021635 1 C py 103 -8.380042 4 C py
190 8.178912 7 N py 160 -6.889407 6 N px
130 -5.401881 5 O s 226 4.856400 10 H s
Vector 64 Occ=0.000000D+00 E= 3.742287D-01
MO Center= -1.3D-01, -6.2D-01, -7.2D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -9.472768 4 C s 43 8.959482 2 O s
188 -5.493059 7 N s 14 5.087661 1 C s
72 4.912853 3 N s 97 -4.207653 4 C s
16 4.154594 1 C py 10 -3.593962 1 C s
103 3.578296 4 C py 102 3.011869 4 C px
Vector 65 Occ=0.000000D+00 E= 3.851571D-01
MO Center= 3.8D-01, -1.9D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.784507 7 N s 159 -10.350306 6 N s
43 -9.572035 2 O s 160 9.454766 6 N px
72 6.757503 3 N s 226 -4.768150 10 H s
73 4.508085 3 N px 189 -4.419796 7 N px
10 -4.123051 1 C s 97 3.497535 4 C s
Vector 66 Occ=0.000000D+00 E= 3.975297D-01
MO Center= -2.7D-01, 1.2D+00, -2.4D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.116076 5 O s 188 -9.643015 7 N s
97 -5.617056 4 C s 74 -5.187384 3 N py
161 -4.952540 6 N py 159 3.784665 6 N s
132 -3.616797 5 O py 43 -3.177136 2 O s
101 -3.181214 4 C s 226 2.535645 10 H s
Vector 67 Occ=0.000000D+00 E= 4.632176D-01
MO Center= -4.3D-01, -1.9D-02, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 4.880904 9 H s 101 3.440430 4 C s
130 -3.205410 5 O s 12 -2.844376 1 C py
226 2.854539 10 H s 15 -2.717211 1 C px
72 -2.686768 3 N s 69 2.606835 3 N px
188 2.544439 7 N s 73 2.522567 3 N px
Vector 68 Occ=0.000000D+00 E= 5.051938D-01
MO Center= 3.2D-02, 5.2D-01, 4.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.830949 6 N s 188 -15.936181 7 N s
97 -12.730658 4 C s 10 10.284187 1 C s
101 -8.538585 4 C s 190 -7.005991 7 N py
14 6.795040 1 C s 130 5.400755 5 O s
161 -4.815397 6 N py 226 -4.665076 10 H s
Vector 69 Occ=0.000000D+00 E= 5.194231D-01
MO Center= -9.3D-01, -1.8D+00, 3.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.661313 6 N s 14 5.961194 1 C s
101 -5.070771 4 C s 206 -4.674502 8 H s
10 4.039768 1 C s 188 -3.910309 7 N s
73 -3.240738 3 N px 16 2.812570 1 C py
216 -2.633399 9 H s 190 -2.167306 7 N py
Vector 70 Occ=0.000000D+00 E= 5.334966D-01
MO Center= -9.0D-02, -2.7D-01, 9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.850549 4 C s 10 -3.067015 1 C s
11 3.059494 1 C px 159 -2.602754 6 N s
43 2.443749 2 O s 72 2.126274 3 N s
74 -1.741628 3 N py 216 -1.523595 9 H s
184 -1.451897 7 N s 6 1.277714 1 C s
Vector 71 Occ=0.000000D+00 E= 5.442611D-01
MO Center= -3.2D-02, -3.9D-01, -3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.558272 1 C s 97 12.049221 4 C s
72 -9.206849 3 N s 188 -6.521913 7 N s
14 6.483883 1 C s 6 -4.960292 1 C s
101 4.632356 4 C s 184 -3.826903 7 N s
43 -3.238863 2 O s 68 -3.121889 3 N s
Vector 72 Occ=0.000000D+00 E= 5.793731D-01
MO Center= -3.0D-01, 4.9D-02, 2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.758203 1 C s 97 5.511452 4 C s
72 -3.862292 3 N s 188 -3.408674 7 N s
73 -3.253232 3 N px 14 3.203528 1 C s
12 2.773393 1 C py 160 2.586709 6 N px
68 -2.553376 3 N s 226 -2.412331 10 H s
Vector 73 Occ=0.000000D+00 E= 5.930865D-01
MO Center= -2.8D-01, -8.8D-01, -5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.861135 1 C s 72 -3.937679 3 N s
97 3.645495 4 C s 68 -3.533267 3 N s
11 -3.463015 1 C px 14 3.372613 1 C s
184 2.938635 7 N s 159 -2.923517 6 N s
15 -2.586969 1 C px 98 2.595211 4 C px
Vector 74 Occ=0.000000D+00 E= 6.076425D-01
MO Center= 6.4D-01, -3.1D-02, -3.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.343132 7 N s 97 7.999919 4 C s
159 -7.293531 6 N s 72 7.146573 3 N s
14 -7.108057 1 C s 101 6.847002 4 C s
68 5.515008 3 N s 226 -4.994818 10 H s
16 -4.845531 1 C py 190 4.480080 7 N py
Vector 75 Occ=0.000000D+00 E= 6.279594D-01
MO Center= -6.0D-03, -2.3D-01, -2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.817166 4 C s 159 -11.673864 6 N s
188 9.069598 7 N s 99 -7.775852 4 C py
72 -7.423309 3 N s 68 -5.887191 3 N s
155 -5.542889 6 N s 10 -5.372187 1 C s
43 3.872811 2 O s 93 -3.839338 4 C s
Vector 76 Occ=0.000000D+00 E= 6.479533D-01
MO Center= -5.3D-02, 6.4D-01, 9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
226 5.403093 10 H s 159 -4.595905 6 N s
216 -4.484399 9 H s 10 4.145046 1 C s
73 -3.724311 3 N px 161 -3.703892 6 N py
102 3.659790 4 C px 72 3.597259 3 N s
188 -3.256580 7 N s 160 -3.060385 6 N px
Vector 77 Occ=0.000000D+00 E= 6.643066D-01
MO Center= -7.6D-02, 7.4D-01, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.147146 4 C s 159 -6.178037 6 N s
72 5.361895 3 N s 216 -5.186677 9 H s
73 -4.095159 3 N px 102 4.106921 4 C px
68 4.015853 3 N s 161 -3.726184 6 N py
43 -3.641343 2 O s 101 3.653686 4 C s
Vector 78 Occ=0.000000D+00 E= 6.732240D-01
MO Center= 2.3D-01, 1.3D-01, -2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.918257 4 C s 72 -4.594493 3 N s
11 -4.256876 1 C px 130 -3.540948 5 O s
101 3.338636 4 C s 188 3.224544 7 N s
99 3.188855 4 C py 68 2.948330 3 N s
184 2.862495 7 N s 93 -2.330957 4 C s
Vector 79 Occ=0.000000D+00 E= 6.879466D-01
MO Center= -6.3D-01, -9.0D-01, -4.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.507369 3 N s 14 -8.202399 1 C s
10 -8.096046 1 C s 184 -4.841872 7 N s
6 3.185624 1 C s 155 -3.128802 6 N s
98 2.545683 4 C px 73 2.258835 3 N px
97 -2.246886 4 C s 15 2.018051 1 C px
Vector 80 Occ=0.000000D+00 E= 7.164850D-01
MO Center= -6.8D-02, 3.6D-01, 4.7D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 5.419180 1 C py 97 -4.844838 4 C s
160 2.934458 6 N px 130 2.857418 5 O s
101 2.771111 4 C s 43 2.717764 2 O s
72 -2.495938 3 N s 70 2.480559 3 N py
39 2.419269 2 O s 98 2.405115 4 C px
Vector 81 Occ=0.000000D+00 E= 7.187150D-01
MO Center= -2.0D-01, 3.4D-01, 2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.401812 4 C s 72 -3.720137 3 N s
98 -3.484137 4 C px 73 -3.421546 3 N px
101 3.312665 4 C s 188 3.294061 7 N s
155 2.811480 6 N s 68 -2.725468 3 N s
216 -2.646502 9 H s 10 2.243494 1 C s
Vector 82 Occ=0.000000D+00 E= 7.324341D-01
MO Center= -4.3D-01, 3.0D-01, -5.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.008818 4 C s 97 6.810470 4 C s
72 -6.680887 3 N s 14 -6.118452 1 C s
98 -4.469508 4 C px 130 -3.910512 5 O s
155 3.524071 6 N s 10 3.258692 1 C s
188 3.259303 7 N s 103 -3.074582 4 C py
Vector 83 Occ=0.000000D+00 E= 7.512919D-01
MO Center= 1.7D-02, -4.9D-01, 1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.015007 7 N s 68 4.925633 3 N s
155 4.779532 6 N s 184 4.403598 7 N s
159 -3.491192 6 N s 99 3.059183 4 C py
73 2.613291 3 N px 39 2.562237 2 O s
216 2.240202 9 H s 72 2.035779 3 N s
Vector 84 Occ=0.000000D+00 E= 7.586901D-01
MO Center= 6.8D-03, 1.3D-01, 1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.148657 4 C s 14 6.977429 1 C s
159 5.933631 6 N s 43 -5.880905 2 O s
99 -4.974634 4 C py 12 -4.760478 1 C py
130 3.314860 5 O s 72 -2.827299 3 N s
184 2.615524 7 N s 70 -2.541758 3 N py
Vector 85 Occ=0.000000D+00 E= 7.724262D-01
MO Center= -6.3D-02, 1.5D-01, -8.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.449236 3 N s 12 -3.598384 1 C py
43 -3.507950 2 O s 14 2.681418 1 C s
101 -2.339017 4 C s 184 1.977469 7 N s
99 -1.775240 4 C py 70 -1.591748 3 N py
130 1.177587 5 O s 156 1.013525 6 N px
Vector 86 Occ=0.000000D+00 E= 7.935985D-01
MO Center= 9.4D-01, -6.1D-02, -4.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.053981 6 N s 97 -5.791631 4 C s
155 -5.629656 6 N s 160 -4.452433 6 N px
101 -4.323541 4 C s 161 -3.957966 6 N py
226 3.687790 10 H s 11 -2.909727 1 C px
68 -2.513168 3 N s 15 -2.447609 1 C px
Vector 87 Occ=0.000000D+00 E= 8.153672D-01
MO Center= -1.3D-01, -1.5D-01, 3.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.641064 3 N s 72 -6.726898 3 N s
97 -4.926987 4 C s 160 -4.736862 6 N px
226 4.023274 10 H s 159 3.933270 6 N s
64 -3.360566 3 N s 73 -3.062496 3 N px
184 -3.031326 7 N s 10 -2.979230 1 C s
Vector 88 Occ=0.000000D+00 E= 8.253418D-01
MO Center= -7.4D-02, 1.4D-01, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.095297 3 N s 184 -6.565650 7 N s
155 -6.182175 6 N s 72 -5.426053 3 N s
160 -3.992422 6 N px 188 3.877585 7 N s
73 -3.427519 3 N px 226 3.205163 10 H s
98 2.791616 4 C px 64 -2.286927 3 N s
Vector 89 Occ=0.000000D+00 E= 8.355010D-01
MO Center= 2.0D-01, 3.9D-02, -3.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.330185 1 C s 159 6.005052 6 N s
97 5.830362 4 C s 155 -5.834738 6 N s
68 -5.218241 3 N s 184 -5.238086 7 N s
73 -4.318424 3 N px 72 -4.134785 3 N s
14 3.992669 1 C s 160 -3.478830 6 N px
Vector 90 Occ=0.000000D+00 E= 8.513344D-01
MO Center= 1.1D+00, -6.1D-01, 2.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.199933 7 N s 159 18.007605 6 N s
14 8.694949 1 C s 101 -8.286571 4 C s
97 -7.611192 4 C s 161 -4.884948 6 N py
160 -4.579380 6 N px 10 3.428793 1 C s
68 3.342310 3 N s 103 2.793332 4 C py
Vector 91 Occ=0.000000D+00 E= 8.665054D-01
MO Center= 7.5D-01, -1.3D-01, -8.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.281559 7 N s 159 -9.336304 6 N s
101 5.083024 4 C s 14 -3.778015 1 C s
97 3.412857 4 C s 184 -2.838025 7 N s
161 2.319869 6 N py 43 -2.239321 2 O s
16 -2.218798 1 C py 160 2.040681 6 N px
Vector 92 Occ=0.000000D+00 E= 8.883616D-01
MO Center= 3.5D-01, -2.6D-01, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.843518 6 N s 159 -8.737614 6 N s
97 -7.816180 4 C s 184 -7.111787 7 N s
14 -4.935950 1 C s 188 4.787614 7 N s
101 4.543041 4 C s 186 -3.790443 7 N py
130 3.551133 5 O s 190 3.275625 7 N py
Vector 93 Occ=0.000000D+00 E= 9.183001D-01
MO Center= 3.8D-01, -5.7D-01, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.085801 7 N s 159 -10.969123 6 N s
184 -9.819648 7 N s 155 8.783770 6 N s
101 6.568079 4 C s 14 -4.896511 1 C s
190 4.683018 7 N py 10 4.273728 1 C s
72 -3.711516 3 N s 16 -3.342161 1 C py
Vector 94 Occ=0.000000D+00 E= 9.390462D-01
MO Center= 1.0D-01, -1.2D-01, 3.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.678810 7 N s 10 -6.564431 1 C s
188 6.385754 7 N s 11 -5.646908 1 C px
68 5.643728 3 N s 159 -5.219406 6 N s
185 -4.799612 7 N px 155 -4.201228 6 N s
98 3.903496 4 C px 99 3.008353 4 C py
Vector 95 Occ=0.000000D+00 E= 9.536896D-01
MO Center= 4.7D-01, -2.9D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.237226 7 N s 159 11.592313 6 N s
184 10.368314 7 N s 155 -6.003196 6 N s
14 5.924746 1 C s 101 -5.475453 4 C s
190 -4.249962 7 N py 12 -4.003323 1 C py
161 -3.790887 6 N py 130 3.699404 5 O s
Vector 96 Occ=0.000000D+00 E= 9.857545D-01
MO Center= -2.1D-01, -1.1D+00, -7.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.801862 1 C s 43 -7.865690 2 O s
159 5.757543 6 N s 155 -5.425529 6 N s
99 -4.245525 4 C py 68 -4.085635 3 N s
12 -3.425567 1 C py 97 3.330130 4 C s
130 3.077993 5 O s 72 -3.017362 3 N s
Vector 97 Occ=0.000000D+00 E= 1.006631D+00
MO Center= -1.7D-01, -6.5D-02, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.463065 7 N s 184 -5.131513 7 N s
159 -4.299326 6 N s 155 3.861638 6 N s
101 3.496471 4 C s 130 -2.718774 5 O s
14 -2.610316 1 C s 39 2.618091 2 O s
16 -2.081181 1 C py 69 2.077283 3 N px
Vector 98 Occ=0.000000D+00 E= 1.029628D+00
MO Center= 6.3D-02, 2.7D-01, -3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.617552 4 C s 99 -6.348651 4 C py
68 -6.247729 3 N s 155 -5.525777 6 N s
10 5.002179 1 C s 69 -3.436285 3 N px
130 3.316249 5 O s 160 2.755174 6 N px
98 2.677757 4 C px 126 2.474334 5 O s
Vector 99 Occ=0.000000D+00 E= 1.043409D+00
MO Center= -3.5D-01, -3.2D-01, -3.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.594334 3 N px 39 3.324561 2 O s
184 2.980965 7 N s 215 2.766473 9 H s
155 2.647808 6 N s 27 -2.284918 1 C dyy
41 2.247411 2 O py 72 2.243426 3 N s
188 -2.188387 7 N s 226 -2.074403 10 H s
Vector 100 Occ=0.000000D+00 E= 1.074278D+00
MO Center= -6.1D-02, 9.1D-01, 3.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.683531 4 C py 130 -6.195917 5 O s
68 5.643701 3 N s 69 4.854265 3 N px
126 -3.177415 5 O s 128 3.003391 5 O py
39 2.335540 2 O s 98 -2.305698 4 C px
103 2.313716 4 C py 155 2.305243 6 N s
Vector 101 Occ=0.000000D+00 E= 1.092375D+00
MO Center= 2.4D-02, 9.9D-03, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.709165 2 O s 159 -3.473199 6 N s
156 3.115471 6 N px 10 -2.854667 1 C s
225 -2.215801 10 H s 184 1.936456 7 N s
126 -1.831374 5 O s 12 1.448308 1 C py
93 1.365496 4 C s 186 -1.281030 7 N py
Vector 102 Occ=0.000000D+00 E= 1.106167D+00
MO Center= 4.5D-02, -7.3D-02, 4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.168937 7 N s 97 8.255326 4 C s
155 -7.819084 6 N s 99 -6.159310 4 C py
11 -6.013713 1 C px 68 -5.578555 3 N s
156 5.149226 6 N px 159 -4.610787 6 N s
188 4.581287 7 N s 185 -4.114009 7 N px
Vector 103 Occ=0.000000D+00 E= 1.118081D+00
MO Center= -4.3D-01, -9.7D-01, -3.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.846456 7 N s 101 7.294402 4 C s
14 -7.038700 1 C s 43 -6.949105 2 O s
16 -5.923684 1 C py 68 5.555630 3 N s
97 -5.062687 4 C s 159 -4.777377 6 N s
39 3.676736 2 O s 10 -3.617541 1 C s
Vector 104 Occ=0.000000D+00 E= 1.160073D+00
MO Center= -5.1D-01, -6.2D-01, 3.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.563776 6 N s 14 4.035357 1 C s
101 -3.810013 4 C s 188 -2.548002 7 N s
16 2.281303 1 C py 103 2.123236 4 C py
41 2.038006 2 O py 39 1.905126 2 O s
68 1.678414 3 N s 126 1.645348 5 O s
Vector 105 Occ=0.000000D+00 E= 1.180109D+00
MO Center= -5.5D-01, 3.5D-01, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.106197 2 O s 184 -5.851392 7 N s
12 3.763792 1 C py 11 3.347803 1 C px
69 -3.343430 3 N px 97 3.091859 4 C s
126 2.782921 5 O s 68 -2.737265 3 N s
226 -1.748337 10 H s 130 -1.716992 5 O s
Vector 106 Occ=0.000000D+00 E= 1.191418D+00
MO Center= 2.6D-02, -2.9D-01, -5.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.259477 3 N s 97 -8.101178 4 C s
159 4.767426 6 N s 12 -4.188110 1 C py
156 -3.489132 6 N px 101 -3.340489 4 C s
188 -3.070028 7 N s 10 -2.498967 1 C s
160 -2.470467 6 N px 184 -2.205119 7 N s
Vector 107 Occ=0.000000D+00 E= 1.218821D+00
MO Center= -2.3D-01, 1.2D+00, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.988301 1 C s 97 -5.337519 4 C s
184 -5.184094 7 N s 159 2.980466 6 N s
99 2.826351 4 C py 68 2.771679 3 N s
188 -2.783082 7 N s 157 -1.751572 6 N py
129 -1.550505 5 O pz 11 1.482302 1 C px
Vector 108 Occ=0.000000D+00 E= 1.230588D+00
MO Center= -4.0D-02, 6.6D-01, -5.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.596025 1 C s 184 -6.838459 7 N s
12 5.629594 1 C py 126 -4.694963 5 O s
72 -3.820518 3 N s 68 -3.003093 3 N s
11 2.676047 1 C px 101 2.679282 4 C s
69 -2.242810 3 N px 99 2.208666 4 C py
Vector 109 Occ=0.000000D+00 E= 1.236030D+00
MO Center= -2.0D-01, 9.1D-01, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.376044 1 C s 188 -6.381468 7 N s
159 4.501206 6 N s 14 4.145718 1 C s
70 3.790854 3 N py 39 -3.479680 2 O s
97 -3.043496 4 C s 68 -2.625918 3 N s
126 2.593451 5 O s 161 -2.389912 6 N py
Vector 110 Occ=0.000000D+00 E= 1.275990D+00
MO Center= -3.2D-01, 2.3D-01, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 7.135923 1 C px 184 -6.829672 7 N s
39 5.981961 2 O s 97 -5.068244 4 C s
155 4.527440 6 N s 12 3.984451 1 C py
98 -3.695595 4 C px 10 3.563955 1 C s
70 -2.566909 3 N py 157 2.520934 6 N py
Vector 111 Occ=0.000000D+00 E= 1.287292D+00
MO Center= -8.4D-02, 1.6D-01, -4.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.449728 7 N s 126 5.818840 5 O s
159 5.466318 6 N s 12 -5.187497 1 C py
97 -5.031807 4 C s 39 -4.726548 2 O s
155 -4.511829 6 N s 11 -4.470020 1 C px
188 -3.887419 7 N s 70 3.685014 3 N py
Vector 112 Occ=0.000000D+00 E= 1.309096D+00
MO Center= 3.1D-01, 1.3D-02, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.871813 4 C s 159 -6.566121 6 N s
184 -6.049640 7 N s 157 -5.350409 6 N py
188 5.025631 7 N s 10 -4.893272 1 C s
39 -4.530281 2 O s 12 -4.500781 1 C py
70 -4.516665 3 N py 190 2.204681 7 N py
Vector 113 Occ=0.000000D+00 E= 1.349304D+00
MO Center= 2.3D-02, -7.0D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.750545 6 N s 10 7.695720 1 C s
12 -6.844379 1 C py 184 6.635037 7 N s
126 5.973323 5 O s 39 -5.530846 2 O s
188 -5.467082 7 N s 157 5.324403 6 N py
99 -4.398396 4 C py 186 3.353657 7 N py
Vector 114 Occ=0.000000D+00 E= 1.371673D+00
MO Center= -4.7D-02, -3.0D-01, 3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.603105 7 N s 10 5.377282 1 C s
68 -5.331966 3 N s 155 -4.250717 6 N s
99 -3.888719 4 C py 97 -3.743147 4 C s
159 3.756853 6 N s 126 3.430064 5 O s
188 -3.021987 7 N s 11 -3.003668 1 C px
Vector 115 Occ=0.000000D+00 E= 1.388769D+00
MO Center= -4.8D-01, -6.3D-01, 1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.767278 5 O s 99 5.468079 4 C py
39 4.408185 2 O s 70 3.544723 3 N py
12 2.904212 1 C py 10 2.394564 1 C s
157 -2.275020 6 N py 226 2.139003 10 H s
184 -2.116456 7 N s 161 -1.958189 6 N py
Vector 116 Occ=0.000000D+00 E= 1.414620D+00
MO Center= -3.1D-01, 1.5D-01, -2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.645762 4 C s 68 8.060003 3 N s
99 7.348218 4 C py 126 -5.708745 5 O s
159 -5.120300 6 N s 155 5.052781 6 N s
130 -4.511987 5 O s 184 -4.358701 7 N s
72 3.852265 3 N s 101 3.789617 4 C s
Vector 117 Occ=0.000000D+00 E= 1.439478D+00
MO Center= -1.2D-01, 3.9D-01, -5.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.000327 1 C s 126 -7.709307 5 O s
99 7.236889 4 C py 97 7.136389 4 C s
155 4.729653 6 N s 39 4.113884 2 O s
226 -3.957924 10 H s 130 -3.908026 5 O s
216 3.685412 9 H s 69 3.337067 3 N px
Vector 118 Occ=0.000000D+00 E= 1.458141D+00
MO Center= -9.5D-02, -2.6D-01, -2.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.263815 1 C s 98 6.578072 4 C px
155 -5.840091 6 N s 126 5.178810 5 O s
159 -4.905149 6 N s 156 4.657655 6 N px
99 -3.909864 4 C py 6 -3.299630 1 C s
27 -2.931985 1 C dyy 97 2.654685 4 C s
Vector 119 Occ=0.000000D+00 E= 1.481791D+00
MO Center= -4.9D-01, -1.8D-01, -2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.770202 1 C s 126 -7.457716 5 O s
99 5.675610 4 C py 188 -4.563397 7 N s
159 4.353226 6 N s 6 -3.028457 1 C s
216 -3.023063 9 H s 24 -2.687690 1 C dxx
29 -2.327320 1 C dzz 98 -2.323420 4 C px
Vector 120 Occ=0.000000D+00 E= 1.517192D+00
MO Center= 2.4D-01, 7.8D-01, 3.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.588061 4 C s 184 7.026867 7 N s
126 6.874736 5 O s 99 -4.853772 4 C py
155 -4.129887 6 N s 93 -4.075285 4 C s
157 4.093388 6 N py 114 -3.886092 4 C dyy
12 -3.782317 1 C py 159 -3.715672 6 N s
Vector 121 Occ=0.000000D+00 E= 1.551103D+00
MO Center= -1.1D-01, 8.8D-01, 2.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.509327 4 C s 10 11.256249 1 C s
72 -9.339574 3 N s 68 -7.464743 3 N s
101 5.179945 4 C s 93 -4.990591 4 C s
126 4.753732 5 O s 99 -4.598026 4 C py
111 -4.519584 4 C dxx 159 -4.464624 6 N s
Vector 122 Occ=0.000000D+00 E= 1.559465D+00
MO Center= 8.9D-02, -3.8D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.909612 4 C s 68 -7.403231 3 N s
10 6.798002 1 C s 99 -5.411661 4 C py
69 -5.313162 3 N px 70 -4.809061 3 N py
14 4.282433 1 C s 39 4.236367 2 O s
72 -3.909237 3 N s 156 3.845575 6 N px
Vector 123 Occ=0.000000D+00 E= 1.583269D+00
MO Center= 1.1D-01, 3.0D-01, -2.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.105800 4 C s 126 6.999527 5 O s
99 -6.692843 4 C py 188 6.351241 7 N s
159 -6.277383 6 N s 68 -6.133051 3 N s
101 5.205871 4 C s 69 -4.945141 3 N px
155 -4.642949 6 N s 93 -4.577389 4 C s
Vector 124 Occ=0.000000D+00 E= 1.608331D+00
MO Center= 1.6D-01, 2.0D-01, 2.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.447164 6 N s 97 -8.546346 4 C s
156 -7.839566 6 N px 99 7.035026 4 C py
159 5.308539 6 N s 188 -5.029487 7 N s
126 -4.953206 5 O s 98 -4.643561 4 C px
225 4.520766 10 H s 160 -3.683091 6 N px
Vector 125 Occ=0.000000D+00 E= 1.640894D+00
MO Center= 2.6D-02, 1.1D-01, 3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.703498 6 N s 184 4.039909 7 N s
68 -3.880571 3 N s 156 -3.190059 6 N px
69 -3.091351 3 N px 39 -2.828855 2 O s
215 -2.243247 9 H s 11 -2.143989 1 C px
126 2.029817 5 O s 98 -1.740363 4 C px
Vector 126 Occ=0.000000D+00 E= 1.668544D+00
MO Center= 7.3D-02, 3.0D-02, 9.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.364891 3 N s 39 -3.011868 2 O s
69 2.660636 3 N px 184 -2.656565 7 N s
155 -2.355657 6 N s 26 2.083421 1 C dxz
10 -2.012442 1 C s 215 1.943958 9 H s
72 1.845407 3 N s 24 1.728841 1 C dxx
Vector 127 Occ=0.000000D+00 E= 1.724137D+00
MO Center= 2.8D-01, 4.8D-01, 4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.401250 3 N s 184 4.716738 7 N s
155 3.361090 6 N s 12 -3.288141 1 C py
69 2.939408 3 N px 156 -2.755303 6 N px
10 -2.359521 1 C s 93 -1.859282 4 C s
39 -1.832874 2 O s 11 -1.811004 1 C px
Vector 128 Occ=0.000000D+00 E= 1.735991D+00
MO Center= 1.0D-01, 6.4D-01, -1.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.454022 3 N s 69 4.665907 3 N px
12 -4.489961 1 C py 10 -4.318082 1 C s
72 2.914365 3 N s 184 2.791137 7 N s
97 -2.749202 4 C s 215 2.340592 9 H s
156 -2.191148 6 N px 155 2.110108 6 N s
Vector 129 Occ=0.000000D+00 E= 1.805014D+00
MO Center= 1.9D-03, -1.9D-01, 3.0D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.271752 3 N s 97 -7.234160 4 C s
184 4.037441 7 N s 10 -3.280387 1 C s
69 2.549233 3 N px 99 2.381111 4 C py
155 2.344121 6 N s 157 2.327722 6 N py
64 -1.703174 3 N s 87 -1.688197 3 N dzz
Vector 130 Occ=0.000000D+00 E= 1.847574D+00
MO Center= -1.2D-01, -3.2D-01, -1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.161566 3 N py 155 -2.918899 6 N s
97 2.835188 4 C s 98 2.703155 4 C px
10 2.577122 1 C s 83 2.218231 3 N dxy
101 2.146947 4 C s 12 1.990781 1 C py
159 -1.858306 6 N s 114 -1.772659 4 C dyy
Vector 131 Occ=0.000000D+00 E= 1.874071D+00
MO Center= 1.7D-01, -1.5D-01, -1.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.971619 7 N s 10 -8.328237 1 C s
11 -5.055475 1 C px 159 -4.914369 6 N s
14 -4.889813 1 C s 101 4.467142 4 C s
185 -4.449105 7 N px 188 4.294353 7 N s
12 -3.184593 1 C py 70 3.150676 3 N py
Vector 132 Occ=0.000000D+00 E= 1.931280D+00
MO Center= 4.7D-01, -4.3D-01, 2.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.535321 7 N s 155 -10.358646 6 N s
186 5.849312 7 N py 157 5.342522 6 N py
159 5.137861 6 N s 188 -5.110212 7 N s
68 -4.217522 3 N s 10 -3.683426 1 C s
97 3.691337 4 C s 12 -3.533449 1 C py
Vector 133 Occ=0.000000D+00 E= 1.963247D+00
MO Center= -6.9D-03, 2.3D-01, -5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.933726 3 N s 184 5.050731 7 N s
155 3.953369 6 N s 12 -2.582956 1 C py
27 -2.565647 1 C dyy 87 -2.213021 3 N dzz
186 2.201550 7 N py 72 -2.063492 3 N s
39 2.023368 2 O s 188 -2.033172 7 N s
Vector 134 Occ=0.000000D+00 E= 1.978439D+00
MO Center= 3.9D-02, 9.9D-02, 4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.522411 3 N s 155 5.605295 6 N s
159 -4.055980 6 N s 184 3.883234 7 N s
12 -2.746389 1 C py 10 -2.205632 1 C s
27 -1.722378 1 C dyy 215 -1.701946 9 H s
101 1.601565 4 C s 114 -1.599193 4 C dyy
Vector 135 Occ=0.000000D+00 E= 2.004415D+00
MO Center= 2.4D-01, -2.0D-01, 3.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.695540 7 N s 159 -4.331466 6 N s
11 -3.968383 1 C px 185 -3.852825 7 N px
68 -3.689109 3 N s 188 3.301363 7 N s
156 3.108437 6 N px 98 2.457956 4 C px
155 -2.352254 6 N s 97 2.050383 4 C s
Vector 136 Occ=0.000000D+00 E= 2.026806D+00
MO Center= 4.0D-01, 3.5D-01, 2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.589472 6 N s 68 -10.704271 3 N s
159 -10.557459 6 N s 184 -7.183348 7 N s
188 5.651743 7 N s 101 4.313013 4 C s
225 -4.146088 10 H s 160 3.960856 6 N px
72 3.829764 3 N s 14 -3.804045 1 C s
Vector 137 Occ=0.000000D+00 E= 2.057134D+00
MO Center= -2.6D-01, -9.7D-01, -6.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.298369 7 N s 68 -5.572490 3 N s
11 -4.532081 1 C px 155 -3.570143 6 N s
97 3.281049 4 C s 185 -2.968106 7 N px
188 2.831670 7 N s 159 -2.576193 6 N s
156 2.017743 6 N px 215 1.870804 9 H s
Vector 138 Occ=0.000000D+00 E= 2.139429D+00
MO Center= 3.8D-01, 1.1D-01, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.670386 7 N s 159 -3.402934 6 N s
10 -3.192560 1 C s 186 -2.998360 7 N py
114 -2.958994 4 C dyy 68 2.808568 3 N s
99 2.514343 4 C py 184 2.499286 7 N s
172 2.439497 6 N dyy 130 -2.145677 5 O s
Vector 139 Occ=0.000000D+00 E= 2.146385D+00
MO Center= 1.0D-01, 3.0D-01, -4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.817055 9 H s 225 5.388045 10 H s
114 5.197608 4 C dyy 159 5.104063 6 N s
184 4.604005 7 N s 126 -4.319328 5 O s
82 -4.137860 3 N dxx 188 -3.718272 7 N s
101 -3.255346 4 C s 72 2.996994 3 N s
Vector 140 Occ=0.000000D+00 E= 2.208493D+00
MO Center= -3.3D-01, -4.7D-01, -8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.638616 2 O s 205 -5.549902 8 H s
42 2.834913 2 O pz 188 -2.602323 7 N s
10 2.330410 1 C s 40 -2.038584 2 O px
43 -2.044969 2 O s 115 1.985114 4 C dyz
55 -1.873635 2 O dxz 184 1.717353 7 N s
Vector 141 Occ=0.000000D+00 E= 2.226710D+00
MO Center= 4.8D-01, -5.0D-01, 3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.873012 7 N s 188 -10.992935 7 N s
68 -6.616617 3 N s 159 5.922535 6 N s
155 -5.475047 6 N s 101 -4.047320 4 C s
25 3.924585 1 C dxy 14 3.881200 1 C s
64 3.322407 3 N s 198 -3.295962 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.254308D+00
MO Center= -2.9D-01, -4.0D-01, -1.4D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.365647 2 O s 205 -5.166769 8 H s
184 -4.441850 7 N s 42 2.241309 2 O pz
10 2.143557 1 C s 115 -1.892979 4 C dyz
40 -1.856994 2 O px 188 1.834971 7 N s
68 1.709968 3 N s 25 -1.685440 1 C dxy
Vector 143 Occ=0.000000D+00 E= 2.267548D+00
MO Center= 2.1D-01, -2.2D-01, -4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.541252 7 N s 184 -3.869044 7 N s
215 3.107819 9 H s 12 -3.058926 1 C py
14 -2.831210 1 C s 39 -2.582167 2 O s
43 -2.549891 2 O s 155 -2.405544 6 N s
201 2.235524 7 N dyy 25 2.049182 1 C dxy
Vector 144 Occ=0.000000D+00 E= 2.279712D+00
MO Center= 1.6D-02, -3.5D-01, -7.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.284681 6 N s 159 -3.944591 6 N s
27 2.854309 1 C dyy 114 -2.764583 4 C dyy
215 2.710268 9 H s 225 -2.587265 10 H s
199 2.155521 7 N dxy 170 2.109298 6 N dxy
24 -2.027065 1 C dxx 70 -1.945252 3 N py
Vector 145 Occ=0.000000D+00 E= 2.374562D+00
MO Center= 2.2D-01, 1.8D-01, 3.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.106343 6 N s 188 -5.194870 7 N s
39 -4.786277 2 O s 225 -4.672400 10 H s
155 -4.458200 6 N s 72 -4.013790 3 N s
215 3.930662 9 H s 112 3.660111 4 C dxy
169 3.611680 6 N dxx 151 3.216961 6 N s
Vector 146 Occ=0.000000D+00 E= 2.488018D+00
MO Center= -2.1D-01, -9.4D-01, 5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.796479 2 O s 12 5.499473 1 C py
225 -4.576702 10 H s 41 3.641162 2 O py
156 2.912499 6 N px 27 -2.550591 1 C dyy
6 -2.386641 1 C s 11 2.350902 1 C px
169 2.328030 6 N dxx 157 2.203590 6 N py
Vector 147 Occ=0.000000D+00 E= 2.610604D+00
MO Center= -2.1D-01, -9.2D-01, 2.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.003740 1 C dxy 205 -2.505523 8 H s
159 -2.399322 6 N s 188 2.348843 7 N s
99 -2.020177 4 C py 14 -1.841231 1 C s
12 -1.732350 1 C py 101 1.657557 4 C s
126 1.629449 5 O s 201 1.619533 7 N dyy
Vector 148 Occ=0.000000D+00 E= 2.668985D+00
MO Center= -5.3D-03, 1.1D+00, -1.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.049652 4 C dxy 25 2.988489 1 C dxy
188 2.915850 7 N s 159 -2.821404 6 N s
14 -2.702913 1 C s 101 2.633098 4 C s
126 2.461562 5 O s 39 -2.113520 2 O s
12 -1.993942 1 C py 172 -1.944903 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.700098D+00
MO Center= -4.6D-01, 4.5D-01, 2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.648638 5 O s 99 -5.421492 4 C py
39 -5.133294 2 O s 128 -4.584266 5 O py
12 -3.741557 1 C py 155 -3.576015 6 N s
114 -3.521296 4 C dyy 93 -3.443995 4 C s
184 2.776586 7 N s 41 -2.714103 2 O py
Vector 150 Occ=0.000000D+00 E= 2.742851D+00
MO Center= -6.6D-01, -3.4D-01, 9.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.500243 5 O s 184 5.327365 7 N s
99 -5.163596 4 C py 128 -4.112151 5 O py
10 -3.414238 1 C s 93 -3.385658 4 C s
155 -2.995586 6 N s 12 -2.892078 1 C py
39 -2.888379 2 O s 114 -2.370473 4 C dyy
Vector 151 Occ=0.000000D+00 E= 2.900977D+00
MO Center= -9.2D-02, 3.5D-01, -8.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.487767 4 C pz 69 1.450093 3 N px
215 1.131049 9 H s 10 -1.123927 1 C s
9 1.114433 1 C pz 92 -1.039599 4 C pz
73 1.012145 3 N px 97 -0.936075 4 C s
216 0.926885 9 H s 5 -0.784301 1 C pz
Vector 152 Occ=0.000000D+00 E= 2.941569D+00
MO Center= -1.3D-01, -2.4D-01, -3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.557352 7 N s 9 1.496360 1 C pz
11 1.226204 1 C px 96 -1.208708 4 C pz
126 -1.173453 5 O s 39 1.093356 2 O s
5 -0.996834 1 C pz 92 0.794065 4 C pz
70 -0.783735 3 N py 205 0.727090 8 H s
Vector 153 Occ=0.000000D+00 E= 3.064229D+00
MO Center= -3.5D-01, 2.5D-01, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.200577 9 H s 225 -4.176395 10 H s
69 3.826056 3 N px 156 3.662667 6 N px
159 -3.602526 6 N s 188 2.838621 7 N s
184 2.554955 7 N s 39 2.421559 2 O s
97 1.773853 4 C s 27 -1.759429 1 C dyy
Vector 154 Occ=0.000000D+00 E= 3.175102D+00
MO Center= -1.4D-01, 1.8D-01, -6.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.987986 5 O s 39 5.683711 2 O s
184 -3.954442 7 N s 43 -3.117663 2 O s
10 2.235268 1 C s 159 2.195530 6 N s
130 -2.174023 5 O s 225 1.813196 10 H s
58 -1.591717 2 O dzz 140 -1.495090 5 O dxx
Vector 155 Occ=0.000000D+00 E= 3.233046D+00
MO Center= -1.9D-01, 1.6D+00, -2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.843557 5 O s 184 6.236465 7 N s
99 -5.579408 4 C py 155 -4.909821 6 N s
39 -4.568853 2 O s 157 3.096058 6 N py
156 2.769479 6 N px 143 -2.679124 5 O dyy
145 -2.689879 5 O dzz 122 -2.508803 5 O s
Vector 156 Occ=0.000000D+00 E= 3.258648D+00
MO Center= -3.3D-01, -9.1D-01, -8.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.817598 2 O s 126 -4.183287 5 O s
12 2.808509 1 C py 43 -2.590355 2 O s
159 -2.230394 6 N s 101 2.215580 4 C s
114 2.176490 4 C dyy 58 -2.098780 2 O dzz
188 2.102739 7 N s 69 -2.088356 3 N px
Vector 157 Occ=0.000000D+00 E= 3.290896D+00
MO Center= -4.6D-02, 6.0D-01, -2.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 -1.540159 4 C dxz 39 1.421887 2 O s
159 -1.308300 6 N s 113 1.031409 4 C dxz
188 1.022500 7 N s 184 0.988360 7 N s
225 -0.954764 10 H s 156 0.941613 6 N px
114 0.917183 4 C dyy 72 -0.854024 3 N s
Vector 158 Occ=0.000000D+00 E= 3.326801D+00
MO Center= -1.8D-01, -6.7D-03, 6.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.322074 2 O s 10 1.979446 1 C s
68 -1.764368 3 N s 109 -1.137550 4 C dyz
43 -1.129083 2 O s 12 1.004889 1 C py
101 0.882390 4 C s 20 0.851249 1 C dxz
53 -0.740146 2 O dxx 26 -0.706015 1 C dxz
Vector 159 Occ=0.000000D+00 E= 3.353526D+00
MO Center= -1.4D-01, -3.7D-01, -4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.625024 1 C s 39 1.957368 2 O s
184 -1.938397 7 N s 69 -1.749265 3 N px
215 -1.570607 9 H s 12 1.485921 1 C py
159 -1.376930 6 N s 22 -1.135803 1 C dyz
225 -1.088188 10 H s 28 1.012117 1 C dyz
Vector 160 Occ=0.000000D+00 E= 3.389362D+00
MO Center= -2.4D-01, 5.4D-01, -2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.345984 4 C s 68 -4.339285 3 N s
99 -2.717964 4 C py 155 -2.615496 6 N s
159 -1.882194 6 N s 11 -1.539221 1 C px
69 -1.529515 3 N px 116 -1.454924 4 C dzz
184 1.445694 7 N s 39 1.375497 2 O s
Vector 161 Occ=0.000000D+00 E= 3.419843D+00
MO Center= -2.0D-01, -4.6D-01, -3.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.151360 1 C s 184 -3.399562 7 N s
126 -2.051434 5 O s 12 1.964699 1 C py
188 -1.620166 7 N s 11 1.379674 1 C px
68 -1.323259 3 N s 99 1.228330 4 C py
205 1.202869 8 H s 225 -1.200617 10 H s
Vector 162 Occ=0.000000D+00 E= 3.440292D+00
MO Center= -6.3D-02, 7.2D-02, -2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.195907 6 N s 184 -4.591805 7 N s
68 3.178719 3 N s 99 2.803955 4 C py
126 -2.787967 5 O s 25 2.559297 1 C dxy
156 -2.510078 6 N px 97 -2.491546 4 C s
98 -2.472856 4 C px 11 2.387129 1 C px
Vector 163 Occ=0.000000D+00 E= 3.478345D+00
MO Center= -1.3D-01, 1.1D-01, -1.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.726142 6 N s 112 1.483122 4 C dxy
68 -1.474915 3 N s 98 -1.396232 4 C px
126 -1.371407 5 O s 184 -1.298045 7 N s
22 1.255042 1 C dyz 109 1.200919 4 C dyz
28 -1.138013 1 C dyz 115 -1.110302 4 C dyz
Vector 164 Occ=0.000000D+00 E= 3.544450D+00
MO Center= -9.6D-02, 3.5D-01, -6.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.570073 3 N s 69 2.423973 3 N px
112 -2.208993 4 C dxy 94 2.077526 4 C px
98 2.078414 4 C px 99 2.056794 4 C py
97 -1.981947 4 C s 39 1.859004 2 O s
72 1.837739 3 N s 70 1.824043 3 N py
Vector 165 Occ=0.000000D+00 E= 3.554524D+00
MO Center= 9.1D-02, -3.8D-02, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.032949 1 C s 72 -3.124809 3 N s
69 -2.958205 3 N px 68 -2.875822 3 N s
155 -2.643350 6 N s 159 2.640428 6 N s
215 -2.285610 9 H s 126 2.066228 5 O s
70 2.045507 3 N py 25 -1.770513 1 C dxy
Vector 166 Occ=0.000000D+00 E= 3.575287D+00
MO Center= -1.8D-01, 2.5D-01, -9.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.286421 4 C s 70 -2.705561 3 N py
155 -2.640827 6 N s 10 -2.612223 1 C s
215 -2.026659 9 H s 99 -2.002132 4 C py
188 1.934228 7 N s 39 -1.736821 2 O s
126 1.714506 5 O s 72 -1.656436 3 N s
Vector 167 Occ=0.000000D+00 E= 3.652626D+00
MO Center= 1.7D-01, -7.1D-01, -1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.242175 7 N s 39 5.045175 2 O s
155 3.530997 6 N s 159 3.086999 6 N s
188 -2.895864 7 N s 126 -2.806251 5 O s
185 2.647456 7 N px 7 2.533904 1 C px
41 2.311347 2 O py 101 -2.192656 4 C s
Vector 168 Occ=0.000000D+00 E= 3.674210D+00
MO Center= 2.7D-03, 3.0D-01, -2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.682684 5 O s 10 3.588058 1 C s
184 -2.670734 7 N s 188 -2.486141 7 N s
159 2.013853 6 N s 215 -1.908430 9 H s
95 1.792493 4 C py 99 1.737667 4 C py
155 1.639878 6 N s 114 1.590221 4 C dyy
Vector 169 Occ=0.000000D+00 E= 3.698511D+00
MO Center= 4.9D-01, 1.9D-01, -2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.831876 2 O s 184 -1.997309 7 N s
10 -1.786423 1 C s 68 -1.727300 3 N s
8 1.643621 1 C py 97 -1.621044 4 C s
112 1.389460 4 C dxy 25 -1.107954 1 C dxy
155 1.031045 6 N s 126 1.020471 5 O s
Vector 170 Occ=0.000000D+00 E= 3.766633D+00
MO Center= -3.6D-01, -1.7D-01, 9.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.756284 4 C s 10 2.198939 1 C s
68 -2.061209 3 N s 126 2.027660 5 O s
155 -1.953035 6 N s 99 -1.924648 4 C py
156 1.804340 6 N px 159 -1.335417 6 N s
225 -1.285204 10 H s 69 -1.080555 3 N px
Vector 171 Occ=0.000000D+00 E= 3.793262D+00
MO Center= -8.7D-01, -1.9D+00, 4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.713528 5 O s 159 -1.719857 6 N s
12 -1.571236 1 C py 10 -1.525186 1 C s
188 1.322060 7 N s 25 1.243435 1 C dxy
155 -1.133631 6 N s 184 1.065636 7 N s
190 0.868281 7 N py 68 0.861947 3 N s
Vector 172 Occ=0.000000D+00 E= 3.861139D+00
MO Center= -4.5D-01, -2.3D-01, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.409541 3 N s 99 3.762818 4 C py
126 -3.372734 5 O s 155 3.068275 6 N s
69 2.908141 3 N px 97 -2.809064 4 C s
72 2.487477 3 N s 10 -2.292183 1 C s
12 -2.143639 1 C py 156 -1.980546 6 N px
Vector 173 Occ=0.000000D+00 E= 3.910236D+00
MO Center= 3.3D-01, 6.7D-01, 8.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.454727 4 C s 184 2.875829 7 N s
112 -2.040954 4 C dxy 226 -1.917714 10 H s
157 1.863277 6 N py 93 -1.757704 4 C s
188 1.730372 7 N s 111 -1.664765 4 C dxx
160 1.530146 6 N px 70 1.313807 3 N py
Vector 174 Occ=0.000000D+00 E= 3.940364D+00
MO Center= -2.8D-02, -1.0D+00, 2.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.980484 3 N s 184 -2.807450 7 N s
155 2.776747 6 N s 99 2.500106 4 C py
126 -2.459202 5 O s 97 -2.187394 4 C s
188 -1.843469 7 N s 159 1.620574 6 N s
11 1.593601 1 C px 39 1.203171 2 O s
Vector 175 Occ=0.000000D+00 E= 3.970998D+00
MO Center= 4.0D-01, -3.9D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.650836 3 N s 69 1.958371 3 N px
155 1.692982 6 N s 99 1.638683 4 C py
126 -1.418955 5 O s 216 1.186852 9 H s
73 1.171624 3 N px 10 -1.084844 1 C s
8 -1.021372 1 C py 72 0.789631 3 N s
Vector 176 Occ=0.000000D+00 E= 4.051617D+00
MO Center= -7.0D-02, 1.3D-01, -2.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.779431 3 N s 39 -2.104702 2 O s
25 1.856905 1 C dxy 69 1.617100 3 N px
216 1.489319 9 H s 12 -1.475867 1 C py
73 1.321977 3 N px 226 -1.296594 10 H s
72 1.138723 3 N s 99 1.135804 4 C py
Vector 177 Occ=0.000000D+00 E= 4.077515D+00
MO Center= -5.3D-01, -2.1D-01, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.263503 1 C s 72 -1.296131 3 N s
39 -1.282044 2 O s 25 1.216795 1 C dxy
69 -1.058116 3 N px 67 -1.033198 3 N pz
70 -0.957322 3 N py 71 0.957259 3 N pz
157 0.914768 6 N py 97 0.886382 4 C s
Vector 178 Occ=0.000000D+00 E= 4.103149D+00
MO Center= 9.0D-01, 8.1D-02, 3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.034326 6 N pz 157 -0.952067 6 N py
158 -0.942075 6 N pz 25 -0.899537 1 C dxy
184 -0.903725 7 N s 183 -0.871508 7 N pz
39 0.861568 2 O s 150 -0.790498 6 N pz
68 0.768223 3 N s 159 -0.740015 6 N s
Vector 179 Occ=0.000000D+00 E= 4.139055D+00
MO Center= 6.0D-02, 3.1D-01, -1.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.567978 3 N s 98 -2.533500 4 C px
12 -2.456040 1 C py 155 2.439502 6 N s
97 -2.061626 4 C s 69 2.045372 3 N px
157 2.003517 6 N py 184 1.996803 7 N s
126 -1.985418 5 O s 156 -1.988639 6 N px
Vector 180 Occ=0.000000D+00 E= 4.194652D+00
MO Center= -9.7D-01, -1.2D+00, 1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.755920 4 C s 70 -2.192376 3 N py
72 -1.988603 3 N s 99 -1.834004 4 C py
157 1.680836 6 N py 206 -1.363409 8 H s
184 1.198770 7 N s 215 -1.178076 9 H s
101 1.121624 4 C s 98 -1.089396 4 C px
Vector 181 Occ=0.000000D+00 E= 4.227244D+00
MO Center= 5.6D-01, -4.9D-02, 6.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.945376 6 N s 68 3.490378 3 N s
156 -2.315190 6 N px 114 -2.154317 4 C dyy
93 -2.047990 4 C s 99 2.013977 4 C py
69 2.001634 3 N px 226 1.964595 10 H s
27 -1.934571 1 C dyy 184 1.856656 7 N s
Vector 182 Occ=0.000000D+00 E= 4.254144D+00
MO Center= -8.3D-01, -5.7D-01, 2.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.220501 1 C s 99 1.923144 4 C py
114 -1.685630 4 C dyy 14 1.613762 1 C s
24 -1.470120 1 C dxx 83 1.410463 3 N dxy
155 1.403171 6 N s 70 1.391070 3 N py
126 -1.194851 5 O s 25 1.183746 1 C dxy
Vector 183 Occ=0.000000D+00 E= 4.310666D+00
MO Center= 5.9D-01, 6.1D-01, -8.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.387890 4 C s 68 -4.895228 3 N s
69 -3.480057 3 N px 156 3.327967 6 N px
155 -2.682433 6 N s 99 -2.428477 4 C py
10 2.386065 1 C s 114 2.385432 4 C dyy
112 -2.048574 4 C dxy 184 -1.699474 7 N s
Vector 184 Occ=0.000000D+00 E= 4.871277D+00
MO Center= 2.9D-01, 6.0D-04, 1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.115432 7 N s 80 1.221687 3 N dyz
11 -1.026875 1 C px 167 0.989592 6 N dyz
185 -0.839494 7 N px 86 -0.830730 3 N dyz
173 -0.830615 6 N dyz 97 0.790893 4 C s
7 -0.781227 1 C px 6 -0.756576 1 C s
Vector 185 Occ=0.000000D+00 E= 4.903673D+00
MO Center= 1.1D+00, -5.1D-02, 3.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.229800 6 N dxz 10 -1.151742 1 C s
6 1.064167 1 C s 194 1.001023 7 N dxz
184 -0.936055 7 N s 196 0.884173 7 N dyz
171 -0.877715 6 N dxz 97 -0.845503 4 C s
24 0.820210 1 C dxx 68 0.784078 3 N s
Vector 186 Occ=0.000000D+00 E= 4.910488D+00
MO Center= 8.9D-01, -2.7D-01, 8.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.153978 7 N s 6 3.051223 1 C s
24 2.333919 1 C dxx 27 2.060802 1 C dyy
185 1.816603 7 N px 181 1.804072 7 N px
10 -1.605804 1 C s 39 -1.493024 2 O s
198 -1.483014 7 N dxx 7 1.404027 1 C px
Vector 187 Occ=0.000000D+00 E= 4.949322D+00
MO Center= 3.6D-01, -3.2D-01, 1.6D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.935855 1 C s 184 -1.968041 7 N s
97 -1.956558 4 C s 155 1.524046 6 N s
93 1.343121 4 C s 6 -1.241392 1 C s
66 -1.233334 3 N py 83 -1.181696 3 N dxy
196 1.121610 7 N dyz 95 -1.086885 4 C py
Vector 188 Occ=0.000000D+00 E= 4.962629D+00
MO Center= 6.9D-01, -3.9D-01, -2.0D-03, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.244270 1 C s 97 -1.804709 4 C s
184 -1.582236 7 N s 155 1.550159 6 N s
194 1.069802 7 N dxz 196 -1.036202 7 N dyz
6 -0.925221 1 C s 66 -0.858747 3 N py
93 0.861878 4 C s 200 -0.790252 7 N dxz
Vector 189 Occ=0.000000D+00 E= 5.009696D+00
MO Center= 2.6D-01, 3.9D-01, 8.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.307536 4 C s 167 1.242806 6 N dyz
184 1.208179 7 N s 68 -1.180600 3 N s
80 -1.154185 3 N dyz 70 -1.086135 3 N py
86 1.061097 3 N dyz 155 -1.056647 6 N s
173 -1.048517 6 N dyz 99 -0.902921 4 C py
Vector 190 Occ=0.000000D+00 E= 5.053140D+00
MO Center= -5.4D-01, -1.5D-02, -1.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.024607 7 N s 68 1.941592 3 N s
78 1.517025 3 N dxz 69 1.453148 3 N px
84 -1.414031 3 N dxz 10 -1.338661 1 C s
157 1.005638 6 N py 12 -0.933591 1 C py
27 -0.789884 1 C dyy 186 0.747693 7 N py
Vector 191 Occ=0.000000D+00 E= 5.074591D+00
MO Center= 5.6D-01, 6.3D-02, 4.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.706690 7 N s 68 1.415017 3 N s
97 -1.420083 4 C s 10 -1.242861 1 C s
165 1.116529 6 N dxz 171 -1.105143 6 N dxz
194 -1.052028 7 N dxz 200 1.029920 7 N dxz
26 0.749977 1 C dxz 225 -0.701592 10 H s
Vector 192 Occ=0.000000D+00 E= 5.088493D+00
MO Center= 1.4D-01, 4.4D-01, 3.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.051946 3 N s 184 2.344096 7 N s
188 -2.146018 7 N s 97 -2.096882 4 C s
157 2.040012 6 N py 159 1.875197 6 N s
186 1.651632 7 N py 126 1.530955 5 O s
155 -1.433089 6 N s 10 -1.105862 1 C s
Vector 193 Occ=0.000000D+00 E= 5.111983D+00
MO Center= 1.4D-01, -4.0D-01, -2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.002332 3 N s 184 2.241292 7 N s
10 -2.220764 1 C s 155 1.946336 6 N s
188 1.693882 7 N s 97 -1.633125 4 C s
185 -1.517543 7 N px 159 -1.420097 6 N s
215 -1.315078 9 H s 65 -1.009003 3 N px
Vector 194 Occ=0.000000D+00 E= 5.125539D+00
MO Center= -3.1D-01, -3.7D-01, -4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.914443 3 N s 69 1.752844 3 N px
99 1.503712 4 C py 215 1.489691 9 H s
64 -1.404390 3 N s 82 -1.328465 3 N dxx
184 -1.287145 7 N s 6 -1.156044 1 C s
155 -1.151313 6 N s 87 -1.043495 3 N dzz
Vector 195 Occ=0.000000D+00 E= 5.140877D+00
MO Center= 5.2D-01, -2.2D-02, 4.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.489072 6 N s 170 -2.103069 6 N dxy
157 1.547471 6 N py 93 -1.534375 4 C s
156 -1.480963 6 N px 126 1.383079 5 O s
14 -1.375090 1 C s 98 -1.327897 4 C px
111 -1.251670 4 C dxx 101 1.240191 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206728D+00
MO Center= -4.0D-01, 2.1D+00, -2.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.496272 5 O pz 121 -1.209273 5 O pz
129 -0.875083 5 O pz 10 0.769999 1 C s
84 -0.512759 3 N dxz 133 0.505593 5 O pz
104 -0.470208 4 C pz 171 0.466652 6 N dxz
78 0.427271 3 N dxz 43 -0.425113 2 O s
Vector 197 Occ=0.000000D+00 E= 5.232394D+00
MO Center= -2.2D-01, 1.5D-01, 7.4D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.816615 7 N s 83 -2.763548 3 N dxy
99 -2.147073 4 C py 126 1.874746 5 O s
170 -1.799455 6 N dxy 77 1.598715 3 N dxy
12 -1.574929 1 C py 157 1.364727 6 N py
199 -1.252605 7 N dxy 43 -1.173143 2 O s
Vector 198 Occ=0.000000D+00 E= 5.275763D+00
MO Center= 8.8D-01, -1.6D-01, 1.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.128673 6 N s 184 -5.807782 7 N s
159 -2.797807 6 N s 186 -2.603943 7 N py
12 2.238498 1 C py 39 2.014529 2 O s
188 1.924006 7 N s 199 1.748988 7 N dxy
190 1.393574 7 N py 99 1.368176 4 C py
Vector 199 Occ=0.000000D+00 E= 5.309549D+00
MO Center= 8.4D-01, 2.1D-01, 2.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.026357 6 N s 184 -2.248218 7 N s
99 1.953389 4 C py 186 -1.327215 7 N py
126 -1.311255 5 O s 156 -1.303645 6 N px
130 -1.149236 5 O s 157 -1.146762 6 N py
172 -1.010065 6 N dyy 101 0.929917 4 C s
Vector 200 Occ=0.000000D+00 E= 5.342516D+00
MO Center= -3.4D-01, -7.0D-01, -4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.002924 7 N s 188 2.769943 7 N s
159 -2.619984 6 N s 101 2.265499 4 C s
11 -2.184631 1 C px 97 2.131154 4 C s
93 -1.682697 4 C s 185 -1.669030 7 N px
14 -1.655050 1 C s 83 1.310722 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.388237D+00
MO Center= -2.2D-01, 1.1D+00, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.374343 7 N s 10 2.223161 1 C s
159 1.799819 6 N s 14 1.647188 1 C s
11 1.357494 1 C px 70 -1.309309 3 N py
101 -1.249899 4 C s 98 -1.226145 4 C px
6 -1.109910 1 C s 97 -1.045834 4 C s
Vector 202 Occ=0.000000D+00 E= 5.591206D+00
MO Center= 8.8D-01, -4.6D-01, 1.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.527577 7 N s 155 -3.295522 6 N s
159 3.279028 6 N s 188 -3.057382 7 N s
25 2.215910 1 C dxy 97 -2.173987 4 C s
101 -2.173205 4 C s 180 -1.893869 7 N s
225 1.571705 10 H s 14 1.544759 1 C s
Vector 203 Occ=0.000000D+00 E= 5.726429D+00
MO Center= 2.1D-01, 2.4D-01, 9.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.615080 9 H s 72 2.378281 3 N s
112 -2.104016 4 C dxy 184 1.828171 7 N s
159 -1.798056 6 N s 152 1.781125 6 N px
10 -1.680122 1 C s 225 -1.671388 10 H s
65 1.501065 3 N px 69 1.453233 3 N px
Vector 204 Occ=0.000000D+00 E= 5.794864D+00
MO Center= 1.1D-01, 2.6D-01, -5.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.576454 7 N s 159 -2.152376 6 N s
98 1.738470 4 C px 114 -1.710421 4 C dyy
112 -1.573453 4 C dxy 156 1.579283 6 N px
126 1.539172 5 O s 170 1.471081 6 N dxy
97 1.423336 4 C s 225 -1.420031 10 H s
Vector 205 Occ=0.000000D+00 E= 5.840520D+00
MO Center= -2.6D-01, -1.5D+00, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.163222 7 N s 25 -1.765953 1 C dxy
11 -1.474563 1 C px 159 -1.417059 6 N s
38 1.311574 2 O pz 205 -1.212182 8 H s
27 -1.043343 1 C dyy 101 1.028159 4 C s
188 1.018521 7 N s 70 1.006775 3 N py
Vector 206 Occ=0.000000D+00 E= 5.910174D+00
MO Center= -1.4D-01, -2.3D-01, -1.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.745889 6 N s 112 2.062405 4 C dxy
184 -1.854862 7 N s 27 -1.666351 1 C dyy
7 1.578180 1 C px 11 1.374698 1 C px
114 -1.329215 4 C dyy 82 1.200356 3 N dxx
188 -1.180114 7 N s 170 1.152607 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.980575D+00
MO Center= 2.2D-01, 3.8D-01, 2.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.852704 3 N s 225 3.164238 10 H s
215 -2.749519 9 H s 155 -2.702878 6 N s
170 -2.240633 6 N dxy 82 1.735093 3 N dxx
156 -1.614505 6 N px 159 1.520227 6 N s
226 1.527169 10 H s 160 -1.454882 6 N px
Vector 208 Occ=0.000000D+00 E= 6.214628D+00
MO Center= -3.1D-01, -1.7D+00, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.191864 3 N s 155 1.922871 6 N s
27 -1.835871 1 C dyy 37 1.635309 2 O py
8 1.482928 1 C py 25 -1.352768 1 C dxy
7 1.125395 1 C px 170 1.122322 6 N dxy
36 1.109021 2 O px 12 -0.989764 1 C py
Vector 209 Occ=0.000000D+00 E= 6.599490D+00
MO Center= -3.5D-01, 1.8D+00, -2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.407653 4 C dyy 95 2.860040 4 C py
124 2.382990 5 O py 93 2.192814 4 C s
112 -2.163409 4 C dxy 126 -1.736795 5 O s
143 -1.688141 5 O dyy 155 -1.540401 6 N s
128 1.488496 5 O py 159 1.253457 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843259D+00
MO Center= -4.7D-01, 2.3D+00, -3.0D-02, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.879541 5 O dxz 142 -0.983942 5 O dxz
138 0.553008 5 O dyz 113 0.503528 4 C dxz
144 -0.289600 5 O dyz 86 0.231825 3 N dyz
173 -0.168742 6 N dyz 171 0.165355 6 N dxz
158 -0.147734 6 N pz 188 0.145400 7 N s
Vector 211 Occ=0.000000D+00 E= 6.899368D+00
MO Center= -5.1D-01, -4.8D-01, -9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.853735 4 C dyy 188 -0.753937 7 N s
126 -0.721317 5 O s 112 -0.695708 4 C dxy
49 -0.690641 2 O dxz 52 -0.659132 2 O dzz
12 0.602787 1 C py 47 0.598649 2 O dxx
95 0.594669 4 C py 159 0.592956 6 N s
Vector 212 Occ=0.000000D+00 E= 6.911441D+00
MO Center= -4.9D-01, 5.3D-01, -7.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.991883 4 C dyy 112 0.966826 4 C dxy
134 0.723177 5 O dxx 126 0.717969 5 O s
139 -0.695674 5 O dzz 85 -0.621963 3 N dyy
95 -0.602981 4 C py 47 0.554317 2 O dxx
24 0.550097 1 C dxx 52 -0.520483 2 O dzz
Vector 213 Occ=0.000000D+00 E= 7.012020D+00
MO Center= -5.4D-01, -2.0D+00, -1.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.841622 2 O dyz 184 -1.641829 7 N s
57 -1.326615 2 O dyz 11 0.971961 1 C px
39 -0.963861 2 O s 68 0.826982 3 N s
42 -0.747646 2 O pz 205 0.687939 8 H s
27 0.643761 1 C dyy 28 -0.582932 1 C dyz
Vector 214 Occ=0.000000D+00 E= 7.088477D+00
MO Center= -4.7D-01, 2.1D+00, -3.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.897994 5 O dyz 144 -1.419007 5 O dyz
115 -0.999827 4 C dyz 129 0.538638 5 O pz
136 -0.539220 5 O dxz 51 0.407116 2 O dyz
142 0.404917 5 O dxz 113 0.329420 4 C dxz
57 -0.317076 2 O dyz 84 -0.273321 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.124717D+00
MO Center= -5.4D-01, -2.2D+00, -1.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.510200 2 O s 25 -2.034848 1 C dxy
184 -1.220631 7 N s 49 1.154943 2 O dxz
205 -0.974818 8 H s 48 0.922908 2 O dxy
24 -0.867612 1 C dxx 40 -0.829831 2 O px
41 0.817901 2 O py 99 0.814347 4 C py
Vector 216 Occ=0.000000D+00 E= 7.257392D+00
MO Center= -5.3D-01, -1.0D+00, -9.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.169043 2 O s 126 2.557314 5 O s
27 -1.689861 1 C dyy 48 -1.453644 2 O dxy
54 1.412038 2 O dxy 114 -1.347800 4 C dyy
159 -1.343378 6 N s 6 -1.290038 1 C s
128 -1.231124 5 O py 41 1.214845 2 O py
Vector 217 Occ=0.000000D+00 E= 7.306554D+00
MO Center= -4.6D-01, 2.3D+00, -3.0D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.468681 4 C dxy 135 -1.705459 5 O dxy
141 1.629724 5 O dxy 127 -1.021943 5 O px
184 -1.017854 7 N s 159 0.868697 6 N s
111 -0.734276 4 C dxx 114 0.694933 4 C dyy
64 -0.669050 3 N s 39 -0.635930 2 O s
Vector 218 Occ=0.000000D+00 E= 7.355250D+00
MO Center= -4.9D-01, 7.8D-01, -5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.191045 5 O s 39 -3.834664 2 O s
99 -3.010399 4 C py 128 -2.599465 5 O py
114 -2.492846 4 C dyy 184 2.373368 7 N s
12 -1.905088 1 C py 159 -1.896008 6 N s
111 -1.786516 4 C dxx 93 -1.644468 4 C s
Vector 219 Occ=0.000000D+00 E= 7.434291D+00
MO Center= -5.4D-01, -2.0D+00, -1.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.110488 2 O s 126 -2.840584 5 O s
12 2.423122 1 C py 41 2.351259 2 O py
27 -1.523932 1 C dyy 6 -1.470055 1 C s
99 1.365973 4 C py 14 1.358432 1 C s
114 1.317308 4 C dyy 205 1.293104 8 H s
Vector 220 Occ=0.000000D+00 E= 8.783064D+00
MO Center= -8.9D-02, -8.2D-01, -3.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.945715 1 C s 6 5.494405 1 C s
97 3.532851 4 C s 18 -3.073378 1 C dxx
23 -3.076460 1 C dzz 21 -3.043080 1 C dyy
27 -3.000060 1 C dyy 24 -2.982185 1 C dxx
29 -2.887546 1 C dzz 72 -2.095357 3 N s
Vector 221 Occ=0.000000D+00 E= 8.871896D+00
MO Center= -1.3D-01, 1.0D+00, -4.6D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.954392 4 C s 93 5.428484 4 C s
159 -3.804974 6 N s 188 3.225782 7 N s
114 -3.203232 4 C dyy 108 -3.047317 4 C dyy
110 -3.009978 4 C dzz 105 -2.981813 4 C dxx
116 -2.832657 4 C dzz 111 -2.798916 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272826D+01
MO Center= 1.1D+00, -1.4D-01, 2.2D-02, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.006286 7 N s 155 -5.953128 6 N s
188 -5.072965 7 N s 180 4.840666 7 N s
159 4.470824 6 N s 151 -3.896674 6 N s
14 2.794456 1 C s 101 -2.518762 4 C s
192 -2.461518 7 N dxx 197 -2.472356 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.279937D+01
MO Center= -8.9D-01, 4.7D-02, -4.1D-03, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.637676 3 N s 64 6.471200 3 N s
81 -3.267874 3 N dzz 79 -3.227746 3 N dyy
76 -3.202617 3 N dxx 82 -2.980296 3 N dxx
85 -2.907804 3 N dyy 87 -2.800055 3 N dzz
72 -1.962403 3 N s 60 -1.882662 3 N s
Vector 224 Occ=0.000000D+00 E= 1.286935D+01
MO Center= 1.1D+00, 8.0D-02, 2.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.246181 6 N s 155 4.994697 6 N s
180 4.670787 7 N s 184 3.996279 7 N s
166 -2.533158 6 N dyy 168 -2.491853 6 N dzz
163 -2.452181 6 N dxx 172 -2.156470 6 N dyy
195 -2.164901 7 N dyy 197 -2.089391 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.767458D+01
MO Center= -5.4D-01, -1.7D+00, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.220426 2 O s 39 6.047732 2 O s
47 -3.120412 2 O dxx 50 -3.127747 2 O dyy
52 -3.116276 2 O dzz 122 2.739555 5 O s
53 -2.611917 2 O dxx 56 -2.617280 2 O dyy
58 -2.606606 2 O dzz 43 -2.423997 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777953D+01
MO Center= -4.8D-01, 1.8D+00, -4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.892215 5 O s 122 6.976853 5 O s
137 -3.134532 5 O dyy 134 -3.115682 5 O dxx
139 -3.121535 5 O dzz 39 -3.026779 2 O s
99 -2.801044 4 C py 140 -2.765224 5 O dxx
145 -2.760249 5 O dzz 143 -2.623936 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.576182D+01
MO Center= -1.1D-01, 7.8D-01, -5.2D-03, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.236565 4 C s 93 4.678391 4 C s
159 -4.540949 6 N s 89 -4.150434 4 C s
10 -4.076536 1 C s 188 4.035337 7 N s
111 -3.103569 4 C dxx 114 -3.098700 4 C dyy
116 -3.061125 4 C dzz 110 -2.619153 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.581750D+01
MO Center= -9.3D-02, -6.1D-01, -3.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.741173 1 C s 97 6.030752 4 C s
6 4.783107 1 C s 2 -4.159093 1 C s
29 -3.092666 1 C dzz 27 -2.943130 1 C dyy
24 -2.879755 1 C dxx 23 -2.622939 1 C dzz
72 -2.623744 3 N s 18 -2.524446 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.021907D+01
MO Center= 8.2D-01, -2.8D-01, 1.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.667134 7 N s 180 4.172305 7 N s
188 -3.608279 7 N s 176 -3.451996 7 N s
68 3.144890 3 N s 155 3.034909 6 N s
151 2.700235 6 N s 147 -2.146629 6 N s
201 -2.127470 7 N dyy 203 -2.070308 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.118238D+01
MO Center= 6.9D-01, -2.0D-02, 1.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.048482 7 N s 155 6.443365 6 N s
188 5.533562 7 N s 68 4.685334 3 N s
159 -4.596197 6 N s 101 3.013729 4 C s
180 -2.960361 7 N s 147 -2.815461 6 N s
176 2.817612 7 N s 14 -2.716651 1 C s
Vector 231 Occ=0.000000D+00 E= 5.126435D+01
MO Center= -1.5D-01, 2.9D-01, 1.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.503143 3 N s 155 -5.206623 6 N s
64 3.875069 3 N s 159 3.714858 6 N s
60 -3.568390 3 N s 151 -3.000160 6 N s
147 2.772793 6 N s 72 -2.654014 3 N s
82 -2.634705 3 N dxx 85 -2.478560 3 N dyy
Vector 232 Occ=0.000000D+00 E= 6.704293D+01
MO Center= -5.0D-01, 3.1D-01, -8.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.528571 5 O s 39 3.862810 2 O s
122 3.821039 5 O s 35 3.539738 2 O s
118 -3.244230 5 O s 31 -2.884299 2 O s
117 2.030787 5 O s 140 -1.906792 5 O dxx
145 -1.910079 5 O dzz 143 -1.855908 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.738393D+01
MO Center= -5.1D-01, -2.5D-01, -9.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.970451 5 O s 39 5.495709 2 O s
35 3.842105 2 O s 31 -3.269903 2 O s
122 -3.260758 5 O s 118 2.898544 5 O s
184 -2.597456 7 N s 99 2.430118 4 C py
155 2.209398 6 N s 30 2.036544 2 O s
center of mass
--------------
x = -0.01431884 y = 0.03524518 z = -0.04051624
moments of inertia (a.u.)
------------------
804.521837589523 -17.682904727038 -7.597223015963
-17.682904727038 238.086188202482 -11.248058763128
-7.597223015963 -11.248058763128 1037.378124407052
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.653351 0.524634 0.524634 -1.702618
1 0 1 0 -0.934841 -0.777392 -0.777392 0.619943
1 0 0 1 0.377558 1.008162 1.008162 -1.638765
2 2 0 0 -24.180291 -78.785983 -78.785983 133.391675
2 1 1 0 7.244675 -5.226395 -5.226395 17.697465
2 1 0 1 -0.701045 -2.098424 -2.098424 3.495803
2 0 2 0 -36.309789 -225.464511 -225.464511 414.619233
2 0 1 1 -2.489618 -2.700650 -2.700650 2.911683
2 0 0 2 -29.249567 -15.694931 -15.694931 2.140296
Line search:
step= 1.00 grad=-9.3D-05 hess= 2.0D-05 energy= -392.700977 mode=downhill
new step= 2.39 predicted energy= -392.701014
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 C 6.0000 -0.10623802 -1.02815491 -0.04767017
2 O 8.0000 -0.58228925 -2.28128685 -0.15670642
3 N 7.0000 -0.93088427 0.06844636 -0.01641426
4 C 6.0000 -0.12122341 1.21140545 0.00019520
5 O 8.0000 -0.45874974 2.36791080 -0.03418610
6 N 7.0000 1.12933788 0.65751457 0.04907112
7 N 7.0000 1.13592378 -0.72126350 0.01261938
8 H 1.0000 -1.04770483 -2.53173225 0.64762547
9 H 1.0000 -1.91083080 0.08788768 -0.23748650
10 H 1.0000 1.99166458 1.16952078 0.05060107
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.2839606205
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-2.4931339996 1.0413391647 -1.9545740653
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 592.2
Time prior to 1st pass: 592.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.6980433048 -6.95D+02 5.85D-04 2.02D-02 599.4
d= 0,ls=0.0,diis 2 -392.7008507506 -2.81D-03 1.33D-04 5.29D-04 606.4
d= 0,ls=0.0,diis 3 -392.7009708412 -1.20D-04 3.34D-05 6.14D-05 613.5
d= 0,ls=0.0,diis 4 -392.7009755061 -4.66D-06 1.66D-05 4.10D-05 620.3
d= 0,ls=0.0,diis 5 -392.7009796492 -4.14D-06 4.91D-06 2.01D-06 627.3
d= 0,ls=0.0,diis 6 -392.7009798643 -2.15D-07 2.01D-06 2.86D-07 634.3
Total DFT energy = -392.700979864277
One electron energy = -1133.667952771587
Coulomb energy = 488.500790457387
Exchange-Corr. energy = -49.817778170596
Nuclear repulsion energy = 302.283960620519
Numeric. integr. density = 51.999998720825
Total iterative time = 42.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969649D+01
MO Center= -5.8D-01, -2.3D+00, -1.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553976 2 O s 31 0.464435 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960507D+01
MO Center= -4.6D-01, 2.4D+00, -3.4D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553964 5 O s 118 0.464541 5 O s
126 0.029475 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482694D+01
MO Center= 1.1D+00, 6.6D-01, 4.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560353 6 N s 147 0.458807 6 N s
155 0.038902 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482078D+01
MO Center= -9.3D-01, 6.8D-02, -1.6D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560344 3 N s 60 0.458811 3 N s
68 0.037913 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479827D+01
MO Center= 1.1D+00, -7.2D-01, 1.3D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560361 7 N s 176 0.458773 7 N s
184 0.041235 7 N s 188 -0.030993 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069254D+01
MO Center= -1.2D-01, 1.2D+00, 2.0D-04, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566469 4 C s 89 0.453273 4 C s
97 0.068331 4 C s 93 0.026744 4 C s
Vector 7 Occ=2.000000D+00 E=-1.069176D+01
MO Center= -1.1D-01, -1.0D+00, -4.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566464 1 C s 2 0.453231 1 C s
10 0.067408 1 C s 6 0.028053 1 C s
Vector 8 Occ=2.000000D+00 E=-1.252972D+00
MO Center= -2.2D-01, -1.1D+00, -2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.361175 2 O s 39 0.221135 2 O s
6 0.211037 1 C s 64 0.175496 3 N s
180 0.163960 7 N s 151 0.162021 6 N s
31 -0.123572 2 O s 93 0.118893 4 C s
10 0.091801 1 C s 2 -0.087528 1 C s
Vector 9 Occ=2.000000D+00 E=-1.208901D+00
MO Center= -1.6D-01, -1.7D-01, -9.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.323109 2 O s 39 0.234633 2 O s
122 -0.220328 5 O s 151 -0.212128 6 N s
93 -0.195509 4 C s 126 -0.169516 5 O s
64 -0.132543 3 N s 180 -0.111343 7 N s
31 -0.110777 2 O s 97 -0.089000 4 C s
Vector 10 Occ=2.000000D+00 E=-1.151020D+00
MO Center= -3.6D-02, 1.1D+00, -1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.393761 5 O s 126 0.261929 5 O s
180 -0.202410 7 N s 151 -0.168009 6 N s
118 -0.135553 5 O s 35 0.131082 2 O s
93 0.116379 4 C s 95 0.109686 4 C py
91 0.093428 4 C py 117 -0.087556 5 O s
Vector 11 Occ=2.000000D+00 E=-1.048025D+00
MO Center= -2.9D-01, 9.6D-02, -2.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425063 3 N s 151 -0.227788 6 N s
68 0.179040 3 N s 180 -0.169366 7 N s
60 -0.145976 3 N s 155 -0.123076 6 N s
59 -0.094027 3 N s 184 -0.085565 7 N s
147 0.080471 6 N s 122 -0.079937 5 O s
Vector 12 Occ=2.000000D+00 E=-9.434618D-01
MO Center= 6.1D-01, -2.0D-04, 1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301051 6 N s 180 -0.295442 7 N s
6 -0.219986 1 C s 155 0.147354 6 N s
122 -0.137582 5 O s 93 0.135206 4 C s
184 -0.124528 7 N s 147 -0.101567 6 N s
176 0.098992 7 N s 35 0.097852 2 O s
Vector 13 Occ=2.000000D+00 E=-7.676521D-01
MO Center= 1.2D-01, 3.4D-01, -1.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.268644 4 C s 152 -0.199779 6 N px
65 0.162480 3 N px 215 -0.142616 9 H s
225 -0.139557 10 H s 148 -0.137026 6 N px
61 0.113313 3 N px 64 -0.110158 3 N s
95 -0.102298 4 C py 214 -0.102406 9 H s
Vector 14 Occ=2.000000D+00 E=-7.510547D-01
MO Center= -2.6D-01, -8.6D-01, -2.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.280503 1 C s 37 0.179618 2 O py
180 -0.172088 7 N s 66 -0.142055 3 N py
153 0.135088 6 N py 33 0.121395 2 O py
94 0.115541 4 C px 41 0.113026 2 O py
205 -0.113384 8 H s 204 -0.098627 8 H s
Vector 15 Occ=2.000000D+00 E=-6.887541D-01
MO Center= -5.2D-01, -6.4D-01, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.201110 3 N py 8 0.186458 1 C py
36 -0.148655 2 O px 93 -0.145752 4 C s
62 -0.132878 3 N py 4 0.123167 1 C py
65 0.120372 3 N px 70 -0.112758 3 N py
205 0.112985 8 H s 7 -0.112179 1 C px
Vector 16 Occ=2.000000D+00 E=-6.249054D-01
MO Center= 1.2D-01, -5.3D-01, 2.4D-05, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.189174 6 N py 182 -0.164763 7 N py
38 0.163119 2 O pz 7 0.130212 1 C px
149 0.124254 6 N py 65 -0.120840 3 N px
42 0.112388 2 O pz 34 0.111004 2 O pz
205 0.111495 8 H s 181 -0.110617 7 N px
Vector 17 Occ=2.000000D+00 E=-6.023772D-01
MO Center= -1.9D-02, 3.2D-01, -9.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.189393 6 N px 94 -0.172940 4 C px
65 0.161333 3 N px 215 -0.154494 9 H s
148 0.126839 6 N px 225 0.127242 10 H s
67 0.118429 3 N pz 90 -0.115436 4 C px
156 0.109340 6 N px 61 0.107852 3 N px
Vector 18 Occ=2.000000D+00 E=-5.838946D-01
MO Center= 3.1D-01, -1.6D-02, -1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.151234 6 N px 225 0.150336 10 H s
37 -0.136334 2 O py 96 -0.121617 4 C pz
65 0.119280 3 N px 8 0.117764 1 C py
153 0.118150 6 N py 154 -0.117700 6 N pz
67 -0.107841 3 N pz 183 -0.106032 7 N pz
Vector 19 Occ=2.000000D+00 E=-5.406660D-01
MO Center= -3.1D-01, 6.9D-02, -8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.202926 5 O s 124 0.192067 5 O py
38 -0.183231 2 O pz 39 0.183708 2 O s
93 -0.157278 4 C s 122 0.157298 5 O s
37 -0.155674 2 O py 120 0.135438 5 O py
42 -0.133701 2 O pz 35 0.131409 2 O s
Vector 20 Occ=2.000000D+00 E=-5.272938D-01
MO Center= -4.4D-01, 8.7D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.238598 5 O py 126 0.239206 5 O s
122 0.190549 5 O s 95 -0.180192 4 C py
38 0.170503 2 O pz 120 0.169276 5 O py
128 0.153783 5 O py 42 0.129074 2 O pz
39 -0.124421 2 O s 93 -0.119526 4 C s
Vector 21 Occ=2.000000D+00 E=-4.609479D-01
MO Center= -3.5D-01, -1.2D+00, -7.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.314738 2 O px 40 0.276899 2 O px
32 0.212011 2 O px 37 -0.162118 2 O py
41 -0.160905 2 O py 125 -0.121388 5 O pz
33 -0.109867 2 O py 159 -0.107598 6 N s
129 -0.102816 5 O pz 96 -0.098217 4 C pz
Vector 22 Occ=2.000000D+00 E=-4.373687D-01
MO Center= 8.7D-02, 1.8D-01, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.229640 5 O pz 183 -0.201682 7 N pz
129 0.194704 5 O pz 187 -0.166346 7 N pz
36 0.156955 2 O px 121 0.153706 5 O pz
40 0.148716 2 O px 154 -0.139205 6 N pz
96 0.137939 4 C pz 38 0.130244 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.259228D-01
MO Center= 8.4D-01, -1.6D-01, -4.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.267127 7 N px 180 0.249052 7 N s
185 0.225374 7 N px 184 0.218078 7 N s
177 0.187272 7 N px 123 0.146523 5 O px
182 -0.143343 7 N py 6 -0.138480 1 C s
127 0.124832 5 O px 151 -0.125171 6 N s
Vector 24 Occ=2.000000D+00 E=-4.030270D-01
MO Center= -2.5D-01, 5.6D-02, 1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.313153 3 N pz 71 0.283375 3 N pz
154 -0.216520 6 N pz 63 0.202101 3 N pz
158 -0.196449 6 N pz 150 -0.138936 6 N pz
9 0.106551 1 C pz 38 -0.104979 2 O pz
125 -0.094091 5 O pz 42 -0.082087 2 O pz
Vector 25 Occ=2.000000D+00 E=-3.569015D-01
MO Center= -1.4D-01, 1.5D+00, -2.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.352094 5 O px 127 0.320530 5 O px
119 0.238763 5 O px 184 -0.171572 7 N s
66 0.139355 3 N py 112 0.136470 4 C dxy
159 -0.120713 6 N s 181 -0.110947 7 N px
182 0.101674 7 N py 152 0.098962 6 N px
Vector 26 Occ=2.000000D+00 E=-2.976305D-01
MO Center= 3.1D-01, 3.9D-01, 5.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.241968 6 N pz 154 -0.234712 6 N pz
125 0.228061 5 O pz 183 0.215228 7 N pz
129 0.211005 5 O pz 187 0.209440 7 N pz
9 0.183900 1 C pz 13 0.165653 1 C pz
121 0.153144 5 O pz 150 -0.152974 6 N pz
Vector 27 Occ=0.000000D+00 E=-2.121446D-02
MO Center= -1.8D+00, -2.0D+00, 8.7D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.492635 8 H s 188 1.445460 7 N s
217 -0.987877 9 H s 16 -0.923619 1 C py
101 0.917326 4 C s 72 0.490232 3 N s
15 -0.444062 1 C px 14 -0.392607 1 C s
103 -0.345573 4 C py 206 -0.346157 8 H s
Vector 28 Occ=0.000000D+00 E= 5.735197D-03
MO Center= 7.9D-01, 5.2D-01, -4.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.825910 10 H s 188 -1.200492 7 N s
207 -1.184892 8 H s 217 1.165463 9 H s
160 -0.917120 6 N px 72 -0.825323 3 N s
14 0.786933 1 C s 161 -0.692827 6 N py
226 0.653645 10 H s 101 -0.511488 4 C s
Vector 29 Occ=0.000000D+00 E= 1.211607D-02
MO Center= -4.7D-01, 1.4D-01, -2.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.493486 9 H s 227 -1.807515 10 H s
14 -1.642358 1 C s 188 1.538250 7 N s
73 1.527145 3 N px 160 1.264774 6 N px
207 -0.825378 8 H s 216 0.783736 9 H s
102 0.715376 4 C px 10 -0.688114 1 C s
Vector 30 Occ=0.000000D+00 E= 3.924123D-02
MO Center= -4.0D-01, -5.9D-01, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.542320 1 C py 14 2.206171 1 C s
159 1.610869 6 N s 17 1.409935 1 C pz
72 -1.387134 3 N s 188 -1.215514 7 N s
97 1.154119 4 C s 103 1.082327 4 C py
73 -1.033164 3 N px 101 -0.922402 4 C s
Vector 31 Occ=0.000000D+00 E= 4.624025D-02
MO Center= 8.2D-02, -5.3D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.948790 1 C s 101 4.731718 4 C s
72 -3.019170 3 N s 188 -2.396732 7 N s
159 -2.116053 6 N s 10 1.800415 1 C s
227 -1.465209 10 H s 207 -1.384257 8 H s
97 1.301035 4 C s 130 -1.197397 5 O s
Vector 32 Occ=0.000000D+00 E= 5.597759D-02
MO Center= 3.7D-01, -3.3D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.405474 1 C py 103 1.202006 4 C py
130 -1.133918 5 O s 15 -0.915111 1 C px
188 0.857542 7 N s 17 -0.747948 1 C pz
190 -0.651735 7 N py 217 -0.614320 9 H s
72 -0.586378 3 N s 97 0.572425 4 C s
Vector 33 Occ=0.000000D+00 E= 6.175581D-02
MO Center= 5.0D-01, 1.1D-01, -1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.647102 1 C px 188 -2.082163 7 N s
101 -1.782523 4 C s 130 1.745623 5 O s
103 -1.682382 4 C py 16 -1.658836 1 C py
72 1.476621 3 N s 217 1.480799 9 H s
14 -1.236478 1 C s 102 -1.093884 4 C px
Vector 34 Occ=0.000000D+00 E= 6.541415D-02
MO Center= -1.0D+00, -1.9D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.011396 3 N s 15 4.154694 1 C px
14 -3.792649 1 C s 130 -2.228475 5 O s
103 2.188483 4 C py 207 1.818879 8 H s
102 -1.772420 4 C px 74 -1.400769 3 N py
43 1.201407 2 O s 190 1.140830 7 N py
Vector 35 Occ=0.000000D+00 E= 7.834995D-02
MO Center= -2.5D-01, 2.3D-01, -8.3D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.015628 1 C py 101 -2.615968 4 C s
14 2.301813 1 C s 72 -1.928441 3 N s
188 -1.913146 7 N s 104 -1.862672 4 C pz
17 1.562521 1 C pz 43 1.450528 2 O s
159 1.168118 6 N s 207 0.827724 8 H s
Vector 36 Occ=0.000000D+00 E= 8.349276D-02
MO Center= -1.4D-01, 9.0D-01, 5.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.149894 4 C s 159 -3.148392 6 N s
16 -2.258250 1 C py 188 2.147480 7 N s
102 1.724632 4 C px 104 1.252587 4 C pz
15 -1.129210 1 C px 14 -1.109863 1 C s
207 -0.784503 8 H s 74 0.693890 3 N py
Vector 37 Occ=0.000000D+00 E= 9.513772D-02
MO Center= -4.4D-01, -4.4D-01, 5.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.418771 1 C s 101 -7.622497 4 C s
159 5.303923 6 N s 103 4.389066 4 C py
188 -3.645193 7 N s 207 -3.323820 8 H s
72 2.910864 3 N s 43 -2.658303 2 O s
160 -2.561682 6 N px 16 -2.110774 1 C py
Vector 38 Occ=0.000000D+00 E= 1.043771D-01
MO Center= -3.6D-01, 8.2D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.078624 4 C px 159 -6.781292 6 N s
72 5.167639 3 N s 217 3.786433 9 H s
14 -3.556626 1 C s 15 3.189230 1 C px
227 -2.804199 10 H s 101 2.743317 4 C s
43 1.844388 2 O s 188 -1.466475 7 N s
Vector 39 Occ=0.000000D+00 E= 1.172846D-01
MO Center= 2.3D-01, -7.5D-02, -3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.280349 4 C s 14 -18.888195 1 C s
188 17.730732 7 N s 159 -14.915901 6 N s
16 -10.828531 1 C py 103 -8.657848 4 C py
161 4.406315 6 N py 190 4.290349 7 N py
43 -2.493826 2 O s 189 -2.280817 7 N px
Vector 40 Occ=0.000000D+00 E= 1.313972D-01
MO Center= -6.6D-01, -2.4D-02, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.733643 4 C s 73 4.501305 3 N px
14 2.921565 1 C s 10 -2.071429 1 C s
217 1.859198 9 H s 97 -1.774929 4 C s
216 1.623974 9 H s 74 1.376654 3 N py
160 1.368168 6 N px 161 1.252388 6 N py
Vector 41 Occ=0.000000D+00 E= 1.422956D-01
MO Center= -1.0D+00, 5.0D-02, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.711267 6 N s 188 -6.683381 7 N s
73 -4.401807 3 N px 217 -3.803779 9 H s
161 -3.776780 6 N py 10 3.049412 1 C s
72 -2.693156 3 N s 160 -2.635556 6 N px
16 2.328675 1 C py 190 -2.336939 7 N py
Vector 42 Occ=0.000000D+00 E= 1.448129D-01
MO Center= 1.1D+00, 7.8D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.056083 1 C s 101 -9.943421 4 C s
16 4.695316 1 C py 103 3.801991 4 C py
161 3.755766 6 N py 160 3.360685 6 N px
227 -2.879925 10 H s 74 2.123751 3 N py
97 2.011239 4 C s 68 -1.758503 3 N s
Vector 43 Occ=0.000000D+00 E= 1.543887D-01
MO Center= 1.2D+00, 4.7D-01, 6.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.477905 4 C s 188 -6.510153 7 N s
14 -5.428075 1 C s 159 4.863647 6 N s
160 4.867100 6 N px 190 -3.419937 7 N py
73 3.395266 3 N px 227 -3.364338 10 H s
72 3.190395 3 N s 74 -2.498416 3 N py
Vector 44 Occ=0.000000D+00 E= 1.679079D-01
MO Center= -5.8D-01, -1.2D+00, 7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.045487 4 C s 72 -3.681193 3 N s
15 -3.635256 1 C px 14 3.151569 1 C s
206 -2.624207 8 H s 16 -2.550715 1 C py
188 -2.073339 7 N s 10 1.944679 1 C s
189 1.725803 7 N px 217 -1.498318 9 H s
Vector 45 Occ=0.000000D+00 E= 1.896314D-01
MO Center= 2.8D-01, -5.7D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.021004 1 C s 14 3.438179 1 C s
101 -3.415526 4 C s 97 -3.107401 4 C s
74 2.909421 3 N py 189 2.277979 7 N px
15 -2.108517 1 C px 102 2.058933 4 C px
207 -1.544293 8 H s 160 -1.514515 6 N px
Vector 46 Occ=0.000000D+00 E= 1.919705D-01
MO Center= 4.6D-01, -6.1D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.272393 4 C s 14 -3.571766 1 C s
188 -2.622353 7 N s 103 -2.256368 4 C py
189 2.252187 7 N px 160 -1.800067 6 N px
74 -1.784147 3 N py 97 -1.753515 4 C s
206 1.560260 8 H s 16 -1.353196 1 C py
Vector 47 Occ=0.000000D+00 E= 1.994633D-01
MO Center= 4.4D-01, 3.1D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.831690 4 C s 72 -4.227654 3 N s
101 3.782844 4 C s 159 -2.800984 6 N s
73 -2.570738 3 N px 162 2.085746 6 N pz
189 -1.697838 7 N px 15 1.569841 1 C px
104 -1.569428 4 C pz 75 1.517477 3 N pz
Vector 48 Occ=0.000000D+00 E= 2.091610D-01
MO Center= -3.2D-01, -2.3D-01, 6.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.147135 4 C s 72 10.792152 3 N s
159 7.650808 6 N s 97 -3.397854 4 C s
10 -3.193938 1 C s 14 -2.927715 1 C s
16 2.699181 1 C py 103 2.543632 4 C py
216 -2.548016 9 H s 207 1.999864 8 H s
Vector 49 Occ=0.000000D+00 E= 2.294183D-01
MO Center= -1.4D-01, 6.5D-02, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.443453 6 N s 74 4.166462 3 N py
102 3.870653 4 C px 15 -3.633429 1 C px
161 -3.110862 6 N py 72 3.071674 3 N s
14 2.352628 1 C s 160 2.159521 6 N px
73 1.916239 3 N px 10 1.762154 1 C s
Vector 50 Occ=0.000000D+00 E= 2.315989D-01
MO Center= 4.5D-01, -7.1D-01, 4.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.907770 1 C py 14 5.852465 1 C s
72 -5.145560 3 N s 101 -3.625759 4 C s
190 -3.632078 7 N py 159 2.915945 6 N s
10 2.469357 1 C s 74 2.331420 3 N py
73 -2.190619 3 N px 160 1.994640 6 N px
Vector 51 Occ=0.000000D+00 E= 2.419857D-01
MO Center= 1.4D-01, -7.1D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.392105 6 N s 72 -5.719127 3 N s
14 4.622039 1 C s 101 -3.819936 4 C s
190 -3.089923 7 N py 17 2.583477 1 C pz
191 -2.579417 7 N pz 15 -2.240928 1 C px
102 -1.956051 4 C px 226 -1.856207 10 H s
Vector 52 Occ=0.000000D+00 E= 2.474026D-01
MO Center= -1.7D-01, -1.2D+00, 4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.140845 6 N s 14 -8.308432 1 C s
10 -4.719597 1 C s 16 -4.693992 1 C py
97 -4.001753 4 C s 161 -3.709981 6 N py
15 -3.368365 1 C px 73 3.324125 3 N px
188 -2.936059 7 N s 190 -2.837363 7 N py
Vector 53 Occ=0.000000D+00 E= 2.643214D-01
MO Center= -3.7D-02, 2.1D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.835455 6 N s 73 -6.214770 3 N px
188 -6.046414 7 N s 216 -5.500351 9 H s
226 -4.660091 10 H s 14 4.064767 1 C s
97 3.988808 4 C s 10 3.429216 1 C s
160 3.412406 6 N px 217 -2.016166 9 H s
Vector 54 Occ=0.000000D+00 E= 2.676041D-01
MO Center= 1.7D-01, -1.2D+00, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.651075 6 N s 188 -6.761097 7 N s
190 -4.763742 7 N py 14 4.377855 1 C s
206 -4.360899 8 H s 161 -3.905418 6 N py
15 -3.222732 1 C px 46 3.225952 2 O pz
101 -2.560622 4 C s 43 2.364507 2 O s
Vector 55 Occ=0.000000D+00 E= 2.766622D-01
MO Center= -1.4D-01, -3.9D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.877899 1 C s 101 -5.836867 4 C s
74 4.925471 3 N py 72 -4.536130 3 N s
43 4.470135 2 O s 206 -3.773459 8 H s
159 -3.298034 6 N s 216 2.882655 9 H s
97 -2.693482 4 C s 190 2.572879 7 N py
Vector 56 Occ=0.000000D+00 E= 2.918534D-01
MO Center= -3.4D-01, -2.8D-01, -1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.191337 6 N s 188 -10.952666 7 N s
101 -9.678690 4 C s 72 8.412791 3 N s
14 6.060731 1 C s 43 -4.836614 2 O s
160 -2.461200 6 N px 190 -2.409550 7 N py
206 2.387290 8 H s 103 2.261815 4 C py
Vector 57 Occ=0.000000D+00 E= 2.943225D-01
MO Center= -3.1D-01, 1.0D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.237414 6 N s 188 -12.319121 7 N s
72 -9.557665 3 N s 14 6.021860 1 C s
101 -5.563355 4 C s 190 -5.525440 7 N py
16 4.957310 1 C py 216 4.433084 9 H s
10 3.354298 1 C s 73 2.862431 3 N px
Vector 58 Occ=0.000000D+00 E= 2.981375D-01
MO Center= 8.5D-01, 2.6D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 23.201142 7 N s 159 -15.591711 6 N s
161 11.873198 6 N py 190 9.504793 7 N py
102 -4.501901 4 C px 226 -3.788516 10 H s
73 3.172051 3 N px 16 -2.951593 1 C py
155 2.560359 6 N s 130 -2.301518 5 O s
Vector 59 Occ=0.000000D+00 E= 3.194396D-01
MO Center= -3.2D-01, 1.4D+00, -7.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.885291 7 N s 159 10.779782 6 N s
14 4.339780 1 C s 101 -4.240740 4 C s
43 -4.030181 2 O s 190 -3.948324 7 N py
161 -3.314873 6 N py 104 -2.779942 4 C pz
103 2.524596 4 C py 10 2.470236 1 C s
Vector 60 Occ=0.000000D+00 E= 3.259966D-01
MO Center= 3.2D-01, 3.7D-01, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.019513 3 N s 101 8.652045 4 C s
159 -8.509072 6 N s 14 -8.179316 1 C s
73 6.382459 3 N px 160 6.375684 6 N px
161 5.008430 6 N py 226 -4.124500 10 H s
155 3.734638 6 N s 103 -3.637300 4 C py
Vector 61 Occ=0.000000D+00 E= 3.396002D-01
MO Center= -3.5D-02, 1.3D+00, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.184823 6 N s 188 -19.629115 7 N s
190 -7.327936 7 N py 161 -6.447616 6 N py
160 4.589883 6 N px 102 -3.653782 4 C px
101 -3.147481 4 C s 226 -3.034811 10 H s
131 2.986481 5 O px 73 2.653418 3 N px
Vector 62 Occ=0.000000D+00 E= 3.432669D-01
MO Center= -1.1D-01, 1.4D+00, -8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.198967 6 N s 188 -25.315280 7 N s
14 20.818559 1 C s 101 -19.118750 4 C s
103 10.121682 4 C py 16 6.616848 1 C py
190 -6.404503 7 N py 161 -5.616524 6 N py
97 -5.464792 4 C s 10 5.393854 1 C s
Vector 63 Occ=0.000000D+00 E= 3.528716D-01
MO Center= 2.4D-01, -1.5D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.952946 7 N s 101 18.932852 4 C s
159 -16.720890 6 N s 14 -15.235964 1 C s
16 -11.593018 1 C py 103 -7.829227 4 C py
190 7.728469 7 N py 160 -7.107446 6 N px
130 -5.557825 5 O s 226 4.797100 10 H s
Vector 64 Occ=0.000000D+00 E= 3.744884D-01
MO Center= -2.2D-01, -4.8D-01, -6.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.572786 4 C s 43 -8.475606 2 O s
72 -5.745198 3 N s 14 -5.241501 1 C s
188 4.462055 7 N s 10 4.241620 1 C s
16 -4.192608 1 C py 97 4.057295 4 C s
103 -3.771182 4 C py 102 -3.171612 4 C px
Vector 65 Occ=0.000000D+00 E= 3.874524D-01
MO Center= 5.2D-01, -2.8D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.570015 7 N s 43 -10.479396 2 O s
160 9.431039 6 N px 159 -9.377878 6 N s
72 6.308739 3 N s 226 -5.049632 10 H s
97 5.003967 4 C s 101 4.997475 4 C s
189 -4.640778 7 N px 14 -4.451714 1 C s
Vector 66 Occ=0.000000D+00 E= 3.989650D-01
MO Center= -4.0D-01, 1.2D+00, 1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.679396 5 O s 188 -8.170052 7 N s
74 -5.926774 3 N py 43 -5.681901 2 O s
97 -4.755706 4 C s 161 -4.715771 6 N py
132 -3.902546 5 O py 159 3.023145 6 N s
190 -2.340841 7 N py 15 2.300792 1 C px
Vector 67 Occ=0.000000D+00 E= 4.626160D-01
MO Center= -4.1D-01, -3.3D-03, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 4.783309 9 H s 101 3.633234 4 C s
130 -3.218992 5 O s 188 2.889144 7 N s
12 -2.824790 1 C py 159 -2.831119 6 N s
226 2.822360 10 H s 69 2.638051 3 N px
15 -2.574118 1 C px 99 2.536896 4 C py
Vector 68 Occ=0.000000D+00 E= 5.051181D-01
MO Center= 1.1D-02, 4.4D-01, 7.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.688853 6 N s 188 -16.606130 7 N s
97 -12.399466 4 C s 10 11.105344 1 C s
101 -9.090967 4 C s 14 7.755810 1 C s
190 -7.174772 7 N py 130 5.257760 5 O s
161 -4.962380 6 N py 226 -4.710166 10 H s
Vector 69 Occ=0.000000D+00 E= 5.177928D-01
MO Center= -8.9D-01, -1.8D+00, 4.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.720534 6 N s 14 5.479407 1 C s
10 4.612185 1 C s 206 -4.463391 8 H s
101 -3.443925 4 C s 73 -3.192408 3 N px
16 2.491621 1 C py 216 -2.194546 9 H s
188 -2.176060 7 N s 72 -2.099392 3 N s
Vector 70 Occ=0.000000D+00 E= 5.359282D-01
MO Center= -9.6D-02, -2.8D-01, 9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.507968 4 C s 10 3.471521 1 C s
11 -2.996272 1 C px 43 -2.445616 2 O s
159 2.399947 6 N s 72 -2.267437 3 N s
216 1.675620 9 H s 74 1.630189 3 N py
6 -1.409049 1 C s 206 1.376726 8 H s
Vector 71 Occ=0.000000D+00 E= 5.413269D-01
MO Center= 2.8D-03, -3.3D-01, -7.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.435623 1 C s 97 12.506454 4 C s
72 -8.777540 3 N s 188 -5.663821 7 N s
14 5.494591 1 C s 101 5.283783 4 C s
6 -4.693016 1 C s 184 -3.803239 7 N s
43 -3.094259 2 O s 93 -3.030499 4 C s
Vector 72 Occ=0.000000D+00 E= 5.818678D-01
MO Center= -3.2D-01, 8.9D-02, 1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.867416 1 C s 97 5.734080 4 C s
72 -5.076116 3 N s 14 4.581101 1 C s
188 -4.434967 7 N s 68 -3.227292 3 N s
73 -3.093158 3 N px 12 2.977204 1 C py
160 2.891530 6 N px 99 -2.551724 4 C py
Vector 73 Occ=0.000000D+00 E= 5.924417D-01
MO Center= -2.5D-01, -8.8D-01, 2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.566230 6 N s 11 3.351738 1 C px
68 3.051340 3 N s 97 -3.024351 4 C s
184 -2.900402 7 N s 206 2.872820 8 H s
10 -2.770853 1 C s 72 2.728876 3 N s
155 2.574086 6 N s 98 -2.507691 4 C px
Vector 74 Occ=0.000000D+00 E= 6.072741D-01
MO Center= 6.2D-01, -4.6D-02, -2.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.648285 7 N s 97 8.735240 4 C s
159 -8.072190 6 N s 101 7.179642 4 C s
14 -6.784180 1 C s 72 6.564689 3 N s
68 5.210318 3 N s 226 -5.014125 10 H s
16 -4.807303 1 C py 190 4.741805 7 N py
Vector 75 Occ=0.000000D+00 E= 6.284594D-01
MO Center= -2.8D-02, -1.8D-01, -2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.922010 4 C s 159 -11.470722 6 N s
188 8.327379 7 N s 72 -7.710162 3 N s
99 -7.655464 4 C py 68 -6.124980 3 N s
155 -5.378067 6 N s 10 -4.635714 1 C s
43 4.117804 2 O s 93 -3.610367 4 C s
Vector 76 Occ=0.000000D+00 E= 6.495595D-01
MO Center= 1.4D-02, 4.8D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.372262 1 C s 226 5.196177 10 H s
188 -5.084626 7 N s 97 -4.446204 4 C s
216 -3.759364 9 H s 160 -3.705536 6 N px
161 -3.305894 6 N py 73 -3.157348 3 N px
102 3.100851 4 C px 159 -2.814297 6 N s
Vector 77 Occ=0.000000D+00 E= 6.624491D-01
MO Center= -1.0D-01, 6.7D-01, 1.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.036326 4 C s 72 6.642497 3 N s
159 -6.607431 6 N s 216 -5.812752 9 H s
73 -4.480268 3 N px 102 4.477970 4 C px
161 -4.136401 6 N py 101 4.035515 4 C s
68 3.824470 3 N s 98 3.807044 4 C px
Vector 78 Occ=0.000000D+00 E= 6.734992D-01
MO Center= 2.0D-02, -9.7D-02, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.064489 4 C s 72 6.873561 3 N s
11 4.710696 1 C px 184 -3.970113 7 N s
130 3.696841 5 O s 68 -3.165956 3 N s
101 -3.084187 4 C s 99 -2.895987 4 C py
10 -2.801630 1 C s 188 -2.728883 7 N s
Vector 79 Occ=0.000000D+00 E= 6.837028D-01
MO Center= -4.2D-01, -7.8D-01, 4.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.009097 3 N s 14 -7.135612 1 C s
10 -6.456539 1 C s 184 -3.849736 7 N s
6 2.595242 1 C s 155 -2.233265 6 N s
73 1.999386 3 N px 98 1.967439 4 C px
99 1.948502 4 C py 69 1.696805 3 N px
Vector 80 Occ=0.000000D+00 E= 7.173395D-01
MO Center= -3.5D-01, 5.0D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.662908 4 C s 98 -3.833551 4 C px
12 -3.075370 1 C py 43 -3.024794 2 O s
68 -2.583962 3 N s 73 -2.434715 3 N px
160 -2.409895 6 N px 188 2.303642 7 N s
10 2.208828 1 C s 93 -1.868263 4 C s
Vector 81 Occ=0.000000D+00 E= 7.179009D-01
MO Center= -6.4D-02, 2.4D-01, -4.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.532399 3 N s 12 -4.347694 1 C py
101 -4.167316 4 C s 155 -3.665102 6 N s
73 2.848116 3 N px 69 2.686560 3 N px
216 2.541352 9 H s 14 2.218945 1 C s
39 -2.032093 2 O s 130 -1.935793 5 O s
Vector 82 Occ=0.000000D+00 E= 7.305686D-01
MO Center= -4.6D-01, 5.6D-01, -8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.417766 3 N s 97 -6.941151 4 C s
101 -6.407076 4 C s 98 5.129190 4 C px
10 -4.467777 1 C s 130 3.896706 5 O s
155 -3.859494 6 N s 14 3.508846 1 C s
103 2.753974 4 C py 156 2.439386 6 N px
Vector 83 Occ=0.000000D+00 E= 7.544739D-01
MO Center= -9.0D-02, -3.7D-01, 5.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.088695 1 C s 101 -8.196281 4 C s
43 -6.751799 2 O s 12 -6.147489 1 C py
99 -5.133800 4 C py 184 4.643272 7 N s
159 4.361964 6 N s 130 3.936960 5 O s
68 3.457774 3 N s 70 -3.255900 3 N py
Vector 84 Occ=0.000000D+00 E= 7.566475D-01
MO Center= 2.5D-01, -2.6D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.815170 6 N s 68 5.765521 3 N s
188 -5.641309 7 N s 159 -5.286691 6 N s
184 4.200611 7 N s 99 3.632010 4 C py
72 3.340392 3 N s 101 3.009741 4 C s
73 2.687642 3 N px 39 2.621448 2 O s
Vector 85 Occ=0.000000D+00 E= 7.698781D-01
MO Center= -1.6D-03, 4.4D-01, -5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.501066 3 N s 12 -2.433899 1 C py
43 -1.980879 2 O s 155 -1.431913 6 N s
73 -1.172477 3 N px 70 -1.127483 3 N py
216 -1.051530 9 H s 160 -0.998468 6 N px
156 0.987068 6 N px 99 -0.937151 4 C py
Vector 86 Occ=0.000000D+00 E= 7.944363D-01
MO Center= 1.0D+00, 5.0D-02, -9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.478821 6 N s 97 -6.640504 4 C s
160 -4.764834 6 N px 155 -4.596937 6 N s
101 -4.216376 4 C s 161 -4.148811 6 N py
226 3.951314 10 H s 188 -3.398987 7 N s
11 -2.439127 1 C px 156 -2.398102 6 N px
Vector 87 Occ=0.000000D+00 E= 8.176344D-01
MO Center= -3.0D-01, -1.8D-01, 4.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.933644 3 N s 72 -7.229760 3 N s
160 -4.550430 6 N px 184 -4.325716 7 N s
97 -4.018336 4 C s 226 3.910475 10 H s
64 -3.673249 3 N s 73 -3.423306 3 N px
11 3.018740 1 C px 10 -2.871799 1 C s
Vector 88 Occ=0.000000D+00 E= 8.246614D-01
MO Center= -5.4D-02, 1.9D-02, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.332599 3 N s 155 -4.382765 6 N s
184 -4.186908 7 N s 97 -3.794397 4 C s
72 -3.089575 3 N s 160 -2.946134 6 N px
226 2.734024 10 H s 188 2.500965 7 N s
98 2.435240 4 C px 64 -1.951824 3 N s
Vector 89 Occ=0.000000D+00 E= 8.344303D-01
MO Center= 2.6D-01, -3.4D-03, 5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.963861 1 C s 159 7.158435 6 N s
155 -6.635283 6 N s 184 -5.739751 7 N s
72 -5.360286 3 N s 73 -4.915289 3 N px
160 -4.834230 6 N px 14 4.439205 1 C s
97 4.141366 4 C s 216 -3.494905 9 H s
Vector 90 Occ=0.000000D+00 E= 8.522671D-01
MO Center= 1.0D+00, -6.4D-01, 2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.136209 7 N s 159 17.621216 6 N s
14 8.848336 1 C s 101 -8.205819 4 C s
97 -7.098577 4 C s 161 -4.553059 6 N py
160 -3.794670 6 N px 10 3.301229 1 C s
68 2.826483 3 N s 103 2.799714 4 C py
Vector 91 Occ=0.000000D+00 E= 8.666503D-01
MO Center= 6.5D-01, -1.1D-01, -4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.386605 7 N s 159 10.061782 6 N s
101 -5.150554 4 C s 14 3.677030 1 C s
97 -3.558922 4 C s 184 2.927400 7 N s
161 -2.592452 6 N py 16 2.238648 1 C py
160 -2.237321 6 N px 43 2.178319 2 O s
Vector 92 Occ=0.000000D+00 E= 8.866805D-01
MO Center= 3.9D-01, -2.7D-01, 1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.491117 6 N s 97 -8.547893 4 C s
159 -6.656856 6 N s 184 -6.397249 7 N s
14 -4.153683 1 C s 130 3.752725 5 O s
101 3.567902 4 C s 186 -3.501633 7 N py
156 -2.921807 6 N px 74 -2.869724 3 N py
Vector 93 Occ=0.000000D+00 E= 9.164353D-01
MO Center= 4.7D-01, -5.9D-01, -2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.317969 7 N s 159 -11.102133 6 N s
184 -9.885470 7 N s 155 9.388870 6 N s
101 6.574476 4 C s 14 -4.764532 1 C s
190 4.775207 7 N py 10 4.031249 1 C s
16 -3.565330 1 C py 72 -3.197330 3 N s
Vector 94 Occ=0.000000D+00 E= 9.383276D-01
MO Center= 1.2D-01, -2.1D-01, -2.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.888705 7 N s 159 -7.582669 6 N s
184 5.762933 7 N s 11 -4.932450 1 C px
10 -4.264485 1 C s 68 4.092143 3 N s
185 -4.067668 7 N px 98 3.740398 4 C px
39 3.425219 2 O s 157 -3.266786 6 N py
Vector 95 Occ=0.000000D+00 E= 9.506823D-01
MO Center= 2.1D-01, -3.7D-01, 2.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.658529 7 N s 188 -11.681381 7 N s
159 10.790431 6 N s 155 -7.202859 6 N s
14 6.673916 1 C s 101 -6.298535 4 C s
10 -4.844926 1 C s 12 -4.207429 1 C py
190 -3.873275 7 N py 161 -3.717750 6 N py
Vector 96 Occ=0.000000D+00 E= 9.872284D-01
MO Center= -1.4D-01, -9.9D-01, -3.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.473143 1 C s 43 -8.286563 2 O s
159 6.666707 6 N s 155 -6.083574 6 N s
68 -5.769228 3 N s 99 -5.060760 4 C py
97 4.800484 4 C s 188 -4.135659 7 N s
130 3.502731 5 O s 157 3.088975 6 N py
Vector 97 Occ=0.000000D+00 E= 1.003310D+00
MO Center= -1.7D-01, 6.8D-02, -8.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.767639 7 N s 184 -4.782151 7 N s
159 -4.163183 6 N s 155 3.723728 6 N s
101 3.209272 4 C s 39 2.775828 2 O s
130 -2.489825 5 O s 14 -2.258629 1 C s
69 2.080392 3 N px 161 1.876819 6 N py
Vector 98 Occ=0.000000D+00 E= 1.028697D+00
MO Center= 4.3D-02, 1.2D-01, -4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.291355 4 C s 99 -6.218217 4 C py
68 -5.715063 3 N s 155 -4.862005 6 N s
188 -4.633280 7 N s 130 3.799782 5 O s
10 3.692113 1 C s 69 -3.305214 3 N px
160 2.962761 6 N px 126 2.735819 5 O s
Vector 99 Occ=0.000000D+00 E= 1.044684D+00
MO Center= -3.5D-01, -2.8D-01, -4.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.847762 3 N px 155 3.360470 6 N s
39 2.990101 2 O s 184 2.852662 7 N s
215 2.749520 9 H s 72 2.662387 3 N s
188 -2.396532 7 N s 27 -2.234977 1 C dyy
41 2.092052 2 O py 226 -1.941928 10 H s
Vector 100 Occ=0.000000D+00 E= 1.074526D+00
MO Center= -7.5D-02, 9.4D-01, 3.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.772747 4 C py 130 -6.149163 5 O s
68 5.699899 3 N s 69 4.553096 3 N px
126 -3.244157 5 O s 128 3.047211 5 O py
103 2.467733 4 C py 155 2.354745 6 N s
159 2.343287 6 N s 98 -2.224792 4 C px
Vector 101 Occ=0.000000D+00 E= 1.092127D+00
MO Center= -4.9D-03, 9.7D-02, -1.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.886072 2 O s 10 -3.108049 1 C s
159 -2.971435 6 N s 156 2.676327 6 N px
97 -2.097560 4 C s 225 -2.012932 10 H s
126 -1.742179 5 O s 155 1.742266 6 N s
12 1.519717 1 C py 93 1.479985 4 C s
Vector 102 Occ=0.000000D+00 E= 1.106626D+00
MO Center= 4.5D-02, -4.8D-02, 1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.419932 7 N s 97 8.128754 4 C s
155 -7.706952 6 N s 99 -6.156766 4 C py
11 -6.119004 1 C px 68 -5.295096 3 N s
156 5.320714 6 N px 159 -4.833035 6 N s
188 4.838002 7 N s 185 -4.268210 7 N px
Vector 103 Occ=0.000000D+00 E= 1.118789D+00
MO Center= -4.1D-01, -9.4D-01, -3.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.416984 4 C s 43 7.276747 2 O s
188 -7.309363 7 N s 14 7.151211 1 C s
16 5.906216 1 C py 68 -5.704014 3 N s
97 5.131002 4 C s 159 4.202931 6 N s
39 -3.668751 2 O s 126 -3.487467 5 O s
Vector 104 Occ=0.000000D+00 E= 1.163938D+00
MO Center= -6.2D-01, -4.7D-01, -1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.975996 6 N s 14 3.928405 1 C s
39 3.292943 2 O s 101 -3.302548 4 C s
184 -2.482274 7 N s 41 2.178920 2 O py
12 2.037006 1 C py 103 2.022942 4 C py
126 1.989357 5 O s 16 1.804214 1 C py
Vector 105 Occ=0.000000D+00 E= 1.179109D+00
MO Center= -5.7D-01, 3.4D-02, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.314721 7 N s 39 -4.629301 2 O s
11 -3.032493 1 C px 69 2.847702 3 N px
12 -2.682867 1 C py 10 -2.293381 1 C s
126 -2.246486 5 O s 205 1.714052 8 H s
159 -1.622477 6 N s 185 -1.513772 7 N px
Vector 106 Occ=0.000000D+00 E= 1.190531D+00
MO Center= 4.1D-02, -5.2D-02, -7.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.697429 4 C s 68 8.026435 3 N s
159 5.513984 6 N s 188 -3.897762 7 N s
12 -3.780611 1 C py 156 -3.216909 6 N px
101 -3.112597 4 C s 39 -3.052509 2 O s
160 -2.952290 6 N px 184 -2.430591 7 N s
Vector 107 Occ=0.000000D+00 E= 1.220276D+00
MO Center= -2.8D-01, 1.4D+00, -1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.943521 1 C s 97 -5.127525 4 C s
184 -3.426462 7 N s 68 2.847780 3 N s
99 2.409955 4 C py 159 2.410959 6 N s
188 -2.404375 7 N s 129 -1.614427 5 O pz
157 -1.221323 6 N py 29 -1.185100 1 C dzz
Vector 108 Occ=0.000000D+00 E= 1.234277D+00
MO Center= -1.6D-01, 1.3D+00, 9.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.286210 1 C s 188 -6.165012 7 N s
14 4.616751 1 C s 39 -4.252919 2 O s
159 4.219476 6 N s 126 4.080747 5 O s
70 3.853199 3 N py 101 -3.301589 4 C s
97 -3.270516 4 C s 11 -2.829462 1 C px
Vector 109 Occ=0.000000D+00 E= 1.239312D+00
MO Center= 3.6D-03, -1.9D-01, -1.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.342211 1 C s 12 6.700420 1 C py
184 -6.613553 7 N s 68 -4.950195 3 N s
72 -4.220497 3 N s 126 -4.240815 5 O s
69 -2.718056 3 N px 156 2.713716 6 N px
29 -2.405387 1 C dzz 157 -2.406793 6 N py
Vector 110 Occ=0.000000D+00 E= 1.273571D+00
MO Center= -2.4D-01, 3.0D-01, 1.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 6.302845 1 C px 39 5.812329 2 O s
97 -5.352836 4 C s 184 -5.181949 7 N s
155 4.099326 6 N s 98 -3.681130 4 C px
12 3.462576 1 C py 157 3.099298 6 N py
10 3.073087 1 C s 188 -2.466181 7 N s
Vector 111 Occ=0.000000D+00 E= 1.285410D+00
MO Center= -1.2D-01, 2.8D-01, -2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.674129 7 N s 159 5.696948 6 N s
126 5.315598 5 O s 11 -5.222636 1 C px
97 -4.973524 4 C s 155 -4.919775 6 N s
12 -4.813102 1 C py 39 -4.480434 2 O s
70 4.071901 3 N py 188 -3.735752 7 N s
Vector 112 Occ=0.000000D+00 E= 1.307222D+00
MO Center= 2.7D-01, -4.0D-04, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.770397 4 C s 159 -6.567252 6 N s
184 -5.536545 7 N s 157 -5.180145 6 N py
188 4.938356 7 N s 39 -4.422805 2 O s
70 -4.353192 3 N py 12 -4.108197 1 C py
10 -3.911233 1 C s 190 2.151925 7 N py
Vector 113 Occ=0.000000D+00 E= 1.353485D+00
MO Center= 1.2D-01, -5.3D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.147210 1 C s 159 7.804553 6 N s
184 7.154767 7 N s 12 -6.932142 1 C py
126 6.719318 5 O s 39 -6.141557 2 O s
157 5.592902 6 N py 188 -5.598171 7 N s
99 -5.008069 4 C py 14 3.602457 1 C s
Vector 114 Occ=0.000000D+00 E= 1.371130D+00
MO Center= -2.1D-02, -1.8D-01, 6.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.118279 1 C s 68 -5.450241 3 N s
184 5.233359 7 N s 97 -4.139726 4 C s
155 -3.942401 6 N s 159 3.154456 6 N s
188 -3.118674 7 N s 99 -3.061485 4 C py
11 -3.032336 1 C px 12 2.767100 1 C py
Vector 115 Occ=0.000000D+00 E= 1.393360D+00
MO Center= -5.6D-01, -8.4D-01, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.394996 4 C py 126 -6.147651 5 O s
39 3.270952 2 O s 70 2.965457 3 N py
155 2.950443 6 N s 68 2.681966 3 N s
156 -2.660996 6 N px 184 -2.513617 7 N s
206 -2.149055 8 H s 157 -2.050868 6 N py
Vector 116 Occ=0.000000D+00 E= 1.416475D+00
MO Center= -2.9D-01, 6.9D-02, -2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.790960 4 C s 68 7.839151 3 N s
99 6.683639 4 C py 159 -5.249912 6 N s
126 -4.931563 5 O s 155 4.710078 6 N s
184 -4.402923 7 N s 130 -4.331865 5 O s
101 3.799169 4 C s 72 3.661532 3 N s
Vector 117 Occ=0.000000D+00 E= 1.440566D+00
MO Center= -9.1D-02, 4.0D-01, -4.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.201783 5 O s 10 8.132426 1 C s
99 7.517019 4 C py 97 6.890452 4 C s
155 4.942013 6 N s 39 4.118251 2 O s
130 -3.968987 5 O s 226 -3.913703 10 H s
216 3.549772 9 H s 69 3.251366 3 N px
Vector 118 Occ=0.000000D+00 E= 1.456133D+00
MO Center= -1.0D-01, -2.3D-01, -5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.760258 1 C s 98 6.151359 4 C px
155 -4.951220 6 N s 159 -4.390933 6 N s
156 3.934568 6 N px 126 3.654504 5 O s
6 -3.343912 1 C s 39 3.058405 2 O s
27 -3.029866 1 C dyy 24 -2.497038 1 C dxx
Vector 119 Occ=0.000000D+00 E= 1.480542D+00
MO Center= -6.1D-01, -1.8D-01, -1.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.255324 1 C s 126 -8.094623 5 O s
99 5.840671 4 C py 159 4.956869 6 N s
188 -4.443926 7 N s 216 -3.241303 9 H s
98 -2.948807 4 C px 6 -2.758767 1 C s
128 2.540635 5 O py 24 -2.417554 1 C dxx
Vector 120 Occ=0.000000D+00 E= 1.516625D+00
MO Center= 2.0D-01, 7.4D-01, -2.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.576896 4 C s 184 7.136730 7 N s
126 6.559382 5 O s 99 -4.808748 4 C py
155 -4.224810 6 N s 157 4.034617 6 N py
93 -3.850671 4 C s 12 -3.728476 1 C py
114 -3.714172 4 C dyy 159 -3.462619 6 N s
Vector 121 Occ=0.000000D+00 E= 1.551603D+00
MO Center= -9.0D-02, 9.6D-01, 2.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.585546 4 C s 10 9.790762 1 C s
72 -8.754475 3 N s 68 -6.522524 3 N s
101 5.592695 4 C s 93 -5.312856 4 C s
126 5.024700 5 O s 111 -4.808384 4 C dxx
159 -4.627166 6 N s 99 -4.000564 4 C py
Vector 122 Occ=0.000000D+00 E= 1.565643D+00
MO Center= 8.3D-02, -3.4D-01, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.721885 4 C s 68 -9.645311 3 N s
99 -7.873346 4 C py 69 -6.768841 3 N px
10 6.694914 1 C s 156 5.307018 6 N px
72 -5.062050 3 N s 39 3.903158 2 O s
188 3.857133 7 N s 215 -3.647031 9 H s
Vector 123 Occ=0.000000D+00 E= 1.587209D+00
MO Center= 2.1D-01, 2.2D-01, -7.6D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.605424 4 C s 126 6.844500 5 O s
159 -5.761540 6 N s 188 5.702239 7 N s
99 -5.550290 4 C py 14 -5.120538 1 C s
101 5.090631 4 C s 155 -4.763694 6 N s
10 -4.680417 1 C s 93 -4.433415 4 C s
Vector 124 Occ=0.000000D+00 E= 1.609076D+00
MO Center= 1.6D-01, 8.2D-02, 1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.473699 6 N s 156 -7.679940 6 N px
97 -7.339349 4 C s 99 6.217437 4 C py
159 4.656458 6 N s 98 -4.492424 4 C px
188 -4.218976 7 N s 225 4.100858 10 H s
126 -4.038871 5 O s 160 -3.224264 6 N px
Vector 125 Occ=0.000000D+00 E= 1.628198D+00
MO Center= 2.9D-02, 9.4D-02, 3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.480837 7 N s 39 -3.147993 2 O s
155 2.736845 6 N s 126 2.424245 5 O s
10 -2.352420 1 C s 68 -2.292242 3 N s
69 -2.124143 3 N px 14 -1.960761 1 C s
156 -1.915311 6 N px 157 1.699643 6 N py
Vector 126 Occ=0.000000D+00 E= 1.658765D+00
MO Center= -4.3D-02, 1.3D-02, 1.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.758809 3 N s 69 3.754851 3 N px
155 -3.541413 6 N s 184 -2.970745 7 N s
215 2.661497 9 H s 10 -2.401698 1 C s
39 -2.162837 2 O s 72 1.926340 3 N s
64 -1.899308 3 N s 156 1.791590 6 N px
Vector 127 Occ=0.000000D+00 E= 1.725118D+00
MO Center= 3.7D-01, 3.3D-01, 4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.487313 3 N s 184 4.347055 7 N s
155 3.224534 6 N s 12 -2.887592 1 C py
156 -2.500332 6 N px 69 2.407476 3 N px
10 -1.754067 1 C s 11 -1.761032 1 C px
93 -1.724324 4 C s 99 1.479132 4 C py
Vector 128 Occ=0.000000D+00 E= 1.735457D+00
MO Center= 6.8D-02, 8.2D-01, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.203362 3 N s 12 -4.703028 1 C py
69 4.539340 3 N px 10 -4.429521 1 C s
184 3.380338 7 N s 72 2.859853 3 N s
155 2.415429 6 N s 156 -2.315193 6 N px
215 2.273250 9 H s 97 -2.247478 4 C s
Vector 129 Occ=0.000000D+00 E= 1.807211D+00
MO Center= 2.4D-02, -1.2D-01, 2.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.497724 3 N s 97 -6.875385 4 C s
184 4.455886 7 N s 10 -3.943638 1 C s
69 2.677350 3 N px 155 2.484425 6 N s
157 2.211117 6 N py 99 2.137265 4 C py
185 -1.950119 7 N px 6 -1.749924 1 C s
Vector 130 Occ=0.000000D+00 E= 1.847227D+00
MO Center= -2.4D-01, -1.9D-01, -2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 3.126986 3 N py 97 2.925443 4 C s
98 2.825370 4 C px 159 -2.761399 6 N s
155 -2.674161 6 N s 101 2.332211 4 C s
83 2.256651 3 N dxy 14 -1.850253 1 C s
114 -1.858121 4 C dyy 6 1.627986 1 C s
Vector 131 Occ=0.000000D+00 E= 1.876209D+00
MO Center= 1.7D-01, -1.1D-01, -2.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.918949 7 N s 10 -7.973405 1 C s
11 -4.998178 1 C px 14 -4.786894 1 C s
101 4.327533 4 C s 185 -4.321231 7 N px
159 -4.272122 6 N s 188 3.806492 7 N s
70 2.985031 3 N py 12 -2.953285 1 C py
Vector 132 Occ=0.000000D+00 E= 1.930312D+00
MO Center= 4.3D-01, -3.5D-01, 6.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.397384 7 N s 155 -10.493880 6 N s
186 5.690966 7 N py 157 5.078438 6 N py
159 4.898733 6 N s 188 -4.862881 7 N s
68 -4.442886 3 N s 10 -3.987574 1 C s
97 3.819123 4 C s 12 -3.618093 1 C py
Vector 133 Occ=0.000000D+00 E= 1.959330D+00
MO Center= 9.2D-02, 4.3D-02, -6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.657839 3 N s 184 6.839718 7 N s
155 3.665456 6 N s 12 -3.257641 1 C py
27 -2.919113 1 C dyy 186 2.633223 7 N py
87 -2.427587 3 N dzz 188 -2.439611 7 N s
6 -2.122440 1 C s 215 -2.074693 9 H s
Vector 134 Occ=0.000000D+00 E= 1.988142D+00
MO Center= 3.8D-02, -1.5D-01, 5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.773750 6 N s 159 -5.728201 6 N s
68 4.003183 3 N s 188 3.340232 7 N s
10 -2.114735 1 C s 101 2.003269 4 C s
184 1.819701 7 N s 12 -1.683044 1 C py
28 -1.528877 1 C dyz 14 -1.467280 1 C s
Vector 135 Occ=0.000000D+00 E= 2.003255D+00
MO Center= 1.9D-01, -8.4D-02, -1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.817623 7 N s 159 -4.247173 6 N s
68 -4.146567 3 N s 11 -3.737760 1 C px
185 -3.602888 7 N px 188 3.342145 7 N s
156 3.005241 6 N px 98 2.204987 4 C px
97 2.139973 4 C s 155 -2.070884 6 N s
Vector 136 Occ=0.000000D+00 E= 2.025625D+00
MO Center= 3.7D-01, 3.4D-01, 3.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.491042 6 N s 159 -9.760680 6 N s
68 -9.553739 3 N s 184 -7.614347 7 N s
188 5.018145 7 N s 101 4.164644 4 C s
225 -3.950448 10 H s 160 3.778439 6 N px
14 -3.517295 1 C s 72 3.449819 3 N s
Vector 137 Occ=0.000000D+00 E= 2.056051D+00
MO Center= -2.7D-01, -9.1D-01, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.468058 3 N s 184 -6.085534 7 N s
11 4.258729 1 C px 159 3.553778 6 N s
97 -3.408373 4 C s 188 -3.285858 7 N s
185 2.639362 7 N px 215 -2.101509 9 H s
156 -2.078249 6 N px 155 1.812464 6 N s
Vector 138 Occ=0.000000D+00 E= 2.134697D+00
MO Center= 3.8D-01, 1.5D-01, 4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.862326 7 N s 68 3.756972 3 N s
159 -3.446700 6 N s 10 -3.392095 1 C s
114 -3.179403 4 C dyy 186 -2.875508 7 N py
172 2.446607 6 N dyy 99 2.405583 4 C py
184 2.257555 7 N s 185 -2.171559 7 N px
Vector 139 Occ=0.000000D+00 E= 2.145417D+00
MO Center= 1.0D-01, 2.8D-01, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.666504 9 H s 225 5.328280 10 H s
114 5.133680 4 C dyy 159 5.139424 6 N s
184 5.131898 7 N s 126 -4.231678 5 O s
82 -4.021028 3 N dxx 188 -3.765411 7 N s
101 -3.244829 4 C s 72 2.946950 3 N s
Vector 140 Occ=0.000000D+00 E= 2.209386D+00
MO Center= -1.4D-01, -1.9D-01, -9.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.307243 7 N s 184 -4.957527 7 N s
39 -4.763728 2 O s 205 4.366556 8 H s
68 4.332299 3 N s 42 -2.472060 2 O pz
10 -2.428687 1 C s 159 -2.185702 6 N s
72 -2.103417 3 N s 115 -1.965519 4 C dyz
Vector 141 Occ=0.000000D+00 E= 2.227685D+00
MO Center= 2.8D-01, -8.5D-02, 2.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.485746 7 N s 188 -9.427846 7 N s
68 -5.467510 3 N s 159 5.058925 6 N s
155 -4.867156 6 N s 14 3.828587 1 C s
101 -3.794017 4 C s 25 3.476218 1 C dxy
180 -3.030908 7 N s 64 2.917352 3 N s
Vector 142 Occ=0.000000D+00 E= 2.265331D+00
MO Center= -2.2D-01, -7.6D-01, -5.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.518604 2 O s 205 -4.774064 8 H s
155 3.571692 6 N s 25 -2.479647 1 C dxy
42 2.429127 2 O pz 12 2.254405 1 C py
184 -1.883738 7 N s 68 1.830654 3 N s
112 1.815945 4 C dxy 157 -1.694584 6 N py
Vector 143 Occ=0.000000D+00 E= 2.269859D+00
MO Center= 7.4D-02, -4.8D-01, -6.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.641356 7 N s 188 -5.621721 7 N s
205 3.891928 8 H s 14 3.524304 1 C s
10 -2.982087 1 C s 215 -2.686720 9 H s
43 2.396012 2 O s 39 -2.313385 2 O s
101 -2.228289 4 C s 99 -2.210728 4 C py
Vector 144 Occ=0.000000D+00 E= 2.283149D+00
MO Center= 5.5D-02, -2.9D-01, -3.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.125841 6 N s 159 -3.921169 6 N s
27 2.966496 1 C dyy 114 -2.691212 4 C dyy
215 2.616004 9 H s 225 -2.441795 10 H s
199 2.254728 7 N dxy 170 2.134960 6 N dxy
70 -2.099233 3 N py 82 -1.704906 3 N dxx
Vector 145 Occ=0.000000D+00 E= 2.371357D+00
MO Center= 1.7D-01, 5.6D-02, 3.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.160154 6 N s 188 -5.180125 7 N s
39 -5.154041 2 O s 155 -4.439499 6 N s
225 -4.436959 10 H s 215 4.061177 9 H s
72 -3.826876 3 N s 169 3.505920 6 N dxx
112 3.476937 4 C dxy 184 3.283529 7 N s
Vector 146 Occ=0.000000D+00 E= 2.473844D+00
MO Center= -2.0D-01, -8.6D-01, 6.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.161227 2 O s 12 5.627566 1 C py
225 -4.825137 10 H s 41 3.485695 2 O py
156 3.178742 6 N px 169 2.494517 6 N dxx
27 -2.427660 1 C dyy 11 2.323211 1 C px
6 -2.207544 1 C s 151 2.064617 6 N s
Vector 147 Occ=0.000000D+00 E= 2.607401D+00
MO Center= -2.1D-01, -9.3D-01, -1.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.189381 1 C dxy 188 2.446341 7 N s
159 -2.347822 6 N s 14 -2.107947 1 C s
205 -2.068387 8 H s 99 -1.957075 4 C py
12 -1.932263 1 C py 101 1.892823 4 C s
41 -1.617202 2 O py 201 1.587790 7 N dyy
Vector 148 Occ=0.000000D+00 E= 2.666467D+00
MO Center= -3.5D-02, 9.4D-01, -7.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.091451 4 C dxy 188 2.946556 7 N s
25 2.881752 1 C dxy 159 -2.776672 6 N s
101 2.734402 4 C s 39 -2.692495 2 O s
14 -2.659634 1 C s 126 2.541526 5 O s
12 -2.052684 1 C py 172 -1.910780 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.702187D+00
MO Center= -3.9D-01, 8.6D-01, 5.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.439112 5 O s 99 -5.859595 4 C py
39 -5.115805 2 O s 128 -4.909168 5 O py
155 -3.964455 6 N s 93 -3.749700 4 C s
114 -3.749995 4 C dyy 12 -3.699078 1 C py
184 3.443619 7 N s 97 -2.597333 4 C s
Vector 150 Occ=0.000000D+00 E= 2.749404D+00
MO Center= -6.8D-01, -5.6D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.468336 5 O s 99 -4.701113 4 C py
184 4.658111 7 N s 128 -3.702027 5 O py
10 -3.101087 1 C s 93 -3.023217 4 C s
12 -2.850120 1 C py 155 -2.470535 6 N s
39 -2.138119 2 O s 130 2.089192 5 O s
Vector 151 Occ=0.000000D+00 E= 2.901115D+00
MO Center= -1.0D-01, 3.6D-01, -1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.534836 3 N px 96 1.487907 4 C pz
10 -1.231033 1 C s 215 1.203486 9 H s
9 1.105866 1 C pz 92 -1.038908 4 C pz
73 1.021095 3 N px 97 -0.978794 4 C s
216 0.947257 9 H s 159 -0.799695 6 N s
Vector 152 Occ=0.000000D+00 E= 2.944040D+00
MO Center= -1.5D-01, -2.2D-01, -4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.480140 1 C pz 126 -1.386546 5 O s
184 -1.281152 7 N s 39 1.212957 2 O s
96 -1.211291 4 C pz 11 1.110501 1 C px
5 -0.985391 1 C pz 14 0.953503 1 C s
205 0.822847 8 H s 70 -0.798264 3 N py
Vector 153 Occ=0.000000D+00 E= 3.062227D+00
MO Center= -3.5D-01, 2.6D-01, -1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.165557 9 H s 225 -4.165388 10 H s
69 3.777776 3 N px 156 3.685608 6 N px
159 -3.517108 6 N s 188 2.736747 7 N s
184 2.523931 7 N s 39 2.404159 2 O s
97 1.838477 4 C s 72 1.757690 3 N s
Vector 154 Occ=0.000000D+00 E= 3.176696D+00
MO Center= -1.6D-01, 2.4D-01, -7.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.166607 5 O s 39 5.579177 2 O s
184 -3.956858 7 N s 43 -3.165334 2 O s
10 2.383588 1 C s 159 2.297726 6 N s
130 -2.175146 5 O s 225 1.753371 10 H s
58 -1.573765 2 O dzz 140 -1.527887 5 O dxx
Vector 155 Occ=0.000000D+00 E= 3.233733D+00
MO Center= -1.8D-01, 1.6D+00, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.594202 5 O s 184 6.196367 7 N s
99 -5.517111 4 C py 155 -4.894540 6 N s
39 -4.411578 2 O s 157 3.068892 6 N py
156 2.801721 6 N px 143 -2.642064 5 O dyy
145 -2.649103 5 O dzz 122 -2.486814 5 O s
Vector 156 Occ=0.000000D+00 E= 3.259078D+00
MO Center= -3.5D-01, -9.1D-01, -9.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.924132 2 O s 126 -4.475429 5 O s
43 -2.758747 2 O s 12 2.730066 1 C py
101 2.175764 4 C s 58 -2.106465 2 O dzz
114 1.997084 4 C dyy 53 -1.895202 2 O dxx
69 -1.862209 3 N px 188 1.844439 7 N s
Vector 157 Occ=0.000000D+00 E= 3.290779D+00
MO Center= -4.1D-02, 3.0D-01, -2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.477311 2 O s 159 -1.647254 6 N s
225 -1.371036 10 H s 107 -1.331579 4 C dxz
188 1.258498 7 N s 156 1.249635 6 N px
114 1.232011 4 C dyy 101 1.197599 4 C s
68 -1.168374 3 N s 70 1.054966 3 N py
Vector 158 Occ=0.000000D+00 E= 3.319710D+00
MO Center= -1.9D-01, -3.4D-02, -9.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.654102 1 C s 39 2.522904 2 O s
68 -1.586678 3 N s 12 1.235386 1 C py
43 -1.077894 2 O s 107 1.049638 4 C dxz
20 0.967963 1 C dxz 101 0.970117 4 C s
184 -0.903725 7 N s 113 -0.795887 4 C dxz
Vector 159 Occ=0.000000D+00 E= 3.350053D+00
MO Center= -1.4D-01, -4.4D-03, -3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.704061 3 N px 215 1.665604 9 H s
159 1.563532 6 N s 22 1.186030 1 C dyz
109 -1.149474 4 C dyz 184 1.106244 7 N s
39 -1.073084 2 O s 10 -0.960509 1 C s
28 -0.949502 1 C dyz 11 -0.855586 1 C px
Vector 160 Occ=0.000000D+00 E= 3.390378D+00
MO Center= -2.5D-01, 5.5D-01, -2.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.288811 4 C s 68 -4.256767 3 N s
99 -2.497013 4 C py 155 -2.482926 6 N s
159 -1.614951 6 N s 116 -1.449470 4 C dzz
11 -1.402790 1 C px 69 -1.340542 3 N px
95 1.301936 4 C py 8 1.272281 1 C py
Vector 161 Occ=0.000000D+00 E= 3.439803D+00
MO Center= -1.8D-01, 2.2D-01, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.905419 1 C s 155 -3.210194 6 N s
68 -2.823658 3 N s 156 2.356270 6 N px
12 2.292533 1 C py 25 -1.983698 1 C dxy
225 -1.974739 10 H s 112 -1.870167 4 C dxy
98 1.584934 4 C px 72 -1.535170 3 N s
Vector 162 Occ=0.000000D+00 E= 3.442457D+00
MO Center= -1.1D-01, -5.4D-01, -3.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.032261 7 N s 155 -4.446496 6 N s
10 -3.648686 1 C s 126 3.616293 5 O s
99 -3.216846 4 C py 11 -2.964258 1 C px
97 2.306977 4 C s 98 2.016624 4 C px
185 -1.741109 7 N px 25 -1.622313 1 C dxy
Vector 163 Occ=0.000000D+00 E= 3.483359D+00
MO Center= -1.6D-01, -1.2D-02, -1.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.586831 3 N s 112 -1.536127 4 C dxy
155 -1.337190 6 N s 188 -1.305006 7 N s
22 -1.277447 1 C dyz 98 1.276860 4 C px
39 -1.181644 2 O s 28 1.142389 1 C dyz
109 -1.135255 4 C dyz 115 1.038300 4 C dyz
Vector 164 Occ=0.000000D+00 E= 3.546052D+00
MO Center= 3.4D-03, 5.6D-01, -3.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.744074 3 N s 97 -2.459581 4 C s
70 2.380405 3 N py 94 2.283816 4 C px
184 2.284254 7 N s 98 2.102453 4 C px
225 1.836720 10 H s 69 1.826047 3 N px
155 -1.821640 6 N s 112 -1.795488 4 C dxy
Vector 165 Occ=0.000000D+00 E= 3.553922D+00
MO Center= 8.4D-03, -1.7D-01, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.209943 1 C s 68 -4.061736 3 N s
72 -3.717367 3 N s 69 -3.509040 3 N px
159 2.679962 6 N s 155 -2.406724 6 N s
215 -2.399779 9 H s 112 2.097688 4 C dxy
25 -2.084594 1 C dxy 126 2.015485 5 O s
Vector 166 Occ=0.000000D+00 E= 3.574420D+00
MO Center= -1.9D-01, 2.3D-01, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.155882 4 C s 10 -2.880624 1 C s
70 -2.661347 3 N py 155 -2.593779 6 N s
68 2.094978 3 N s 188 2.064725 7 N s
215 -1.856857 9 H s 99 -1.780896 4 C py
12 -1.757025 1 C py 126 1.632800 5 O s
Vector 167 Occ=0.000000D+00 E= 3.651065D+00
MO Center= 1.9D-01, -6.9D-01, -1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.111483 2 O s 184 -4.926910 7 N s
155 3.350900 6 N s 159 2.838789 6 N s
188 -2.611558 7 N s 185 2.528973 7 N px
7 2.494903 1 C px 126 -2.476071 5 O s
41 2.235865 2 O py 101 -1.998990 4 C s
Vector 168 Occ=0.000000D+00 E= 3.673089D+00
MO Center= -5.7D-02, 2.5D-01, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -3.987110 5 O s 10 3.793657 1 C s
184 -3.048652 7 N s 188 -2.781770 7 N s
159 2.212296 6 N s 99 1.953317 4 C py
155 1.960679 6 N s 215 -1.952170 9 H s
95 1.896647 4 C py 114 1.692809 4 C dyy
Vector 169 Occ=0.000000D+00 E= 3.701049D+00
MO Center= 5.8D-01, 2.4D-01, -1.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.818471 2 O s 184 -2.233307 7 N s
68 -1.777050 3 N s 8 1.632460 1 C py
97 -1.487064 4 C s 10 -1.371602 1 C s
112 1.299056 4 C dxy 25 -1.166994 1 C dxy
155 1.162430 6 N s 156 -1.042396 6 N px
Vector 170 Occ=0.000000D+00 E= 3.765677D+00
MO Center= -5.1D-01, -4.5D-01, 6.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.755594 4 C s 10 2.101602 1 C s
126 1.972822 5 O s 68 -1.949769 3 N s
155 -1.946280 6 N s 99 -1.861224 4 C py
156 1.775762 6 N px 225 -1.222253 10 H s
159 -1.214624 6 N s 69 -1.028291 3 N px
Vector 171 Occ=0.000000D+00 E= 3.785731D+00
MO Center= -7.3D-01, -1.7D+00, 3.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.726502 5 O s 159 -1.641614 6 N s
12 -1.190533 1 C py 25 1.171342 1 C dxy
155 -1.168489 6 N s 188 1.094164 7 N s
99 -0.980116 4 C py 10 -0.928459 1 C s
208 0.849556 8 H px 24 -0.767707 1 C dxx
Vector 172 Occ=0.000000D+00 E= 3.866679D+00
MO Center= -4.4D-01, -2.7D-01, 2.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.452324 3 N s 99 3.841937 4 C py
126 -3.442527 5 O s 155 3.156079 6 N s
69 2.855144 3 N px 97 -2.740650 4 C s
72 2.365877 3 N s 10 -2.081818 1 C s
12 -2.056406 1 C py 156 -1.984944 6 N px
Vector 173 Occ=0.000000D+00 E= 3.910202D+00
MO Center= 3.1D-01, 7.0D-01, 7.1D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.567489 4 C s 184 2.799512 7 N s
112 -1.979504 4 C dxy 226 -1.886121 10 H s
157 1.867123 6 N py 93 -1.740221 4 C s
111 -1.656603 4 C dxx 188 1.634605 7 N s
160 1.519059 6 N px 70 1.254582 3 N py
Vector 174 Occ=0.000000D+00 E= 3.938482D+00
MO Center= -3.2D-01, -1.4D+00, 3.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.155268 3 N s 155 2.846940 6 N s
126 -2.684903 5 O s 99 2.615477 4 C py
184 -2.431018 7 N s 97 -2.147887 4 C s
188 -1.700128 7 N s 159 1.650825 6 N s
11 1.498679 1 C px 69 1.271232 3 N px
Vector 175 Occ=0.000000D+00 E= 3.966324D+00
MO Center= 6.9D-01, -1.8D-01, 9.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.684402 3 N s 69 1.660418 3 N px
216 1.117789 9 H s 73 1.072064 3 N px
10 -1.051471 1 C s 99 0.956533 4 C py
155 0.946672 6 N s 183 -0.871324 7 N pz
8 -0.808570 1 C py 126 -0.787699 5 O s
Vector 176 Occ=0.000000D+00 E= 4.049934D+00
MO Center= -3.2D-02, 1.1D-01, -1.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.856525 3 N s 39 -2.276839 2 O s
25 1.891288 1 C dxy 69 1.569580 3 N px
216 1.488518 9 H s 12 -1.478982 1 C py
226 -1.314254 10 H s 73 1.304946 3 N px
99 1.237578 4 C py 72 1.027023 3 N s
Vector 177 Occ=0.000000D+00 E= 4.077397D+00
MO Center= -5.5D-01, -2.3D-01, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.296722 1 C s 72 -1.424014 3 N s
69 -1.185613 3 N px 39 -1.157631 2 O s
67 -1.038032 3 N pz 157 1.014500 6 N py
25 0.964437 1 C dxy 71 0.963129 3 N pz
68 -0.938697 3 N s 159 0.829426 6 N s
Vector 178 Occ=0.000000D+00 E= 4.104348D+00
MO Center= 9.5D-01, 1.3D-01, 3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 1.048056 6 N pz 157 -1.046650 6 N py
158 -0.960065 6 N pz 68 0.933901 3 N s
183 -0.880624 7 N pz 25 -0.809262 1 C dxy
184 -0.805023 7 N s 150 -0.800555 6 N pz
27 -0.707738 1 C dyy 39 0.709539 2 O s
Vector 179 Occ=0.000000D+00 E= 4.140409D+00
MO Center= 7.0D-03, 3.2D-01, -2.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.487312 3 N s 98 -2.437980 4 C px
155 2.426278 6 N s 12 -2.382052 1 C py
97 -2.243099 4 C s 69 2.069954 3 N px
99 2.026748 4 C py 126 -2.010693 5 O s
184 2.013537 7 N s 159 1.991560 6 N s
Vector 180 Occ=0.000000D+00 E= 4.195740D+00
MO Center= -1.0D+00, -1.1D+00, 1.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.562997 4 C s 70 2.480198 3 N py
99 1.885362 4 C py 157 -1.827260 6 N py
72 1.626940 3 N s 206 1.398925 8 H s
184 -1.211501 7 N s 98 1.177154 4 C px
188 -1.170814 7 N s 83 1.143377 3 N dxy
Vector 181 Occ=0.000000D+00 E= 4.221071D+00
MO Center= 5.2D-01, -4.2D-02, 6.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.714749 6 N s 68 3.101616 3 N s
156 -2.077922 6 N px 93 -2.031107 4 C s
27 -2.014578 1 C dyy 111 -1.893264 4 C dxx
184 1.822376 7 N s 226 1.820587 10 H s
69 1.809433 3 N px 114 -1.817379 4 C dyy
Vector 182 Occ=0.000000D+00 E= 4.260888D+00
MO Center= -6.9D-01, -5.0D-01, 2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -2.169050 4 C dyy 99 2.148847 4 C py
155 1.968828 6 N s 10 1.917059 1 C s
68 1.880936 3 N s 14 1.609326 1 C s
24 -1.569069 1 C dxx 156 -1.497597 6 N px
95 1.426144 4 C py 83 1.396774 3 N dxy
Vector 183 Occ=0.000000D+00 E= 4.311174D+00
MO Center= 5.9D-01, 5.4D-01, 4.0D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.282053 4 C s 68 -4.778226 3 N s
69 -3.473390 3 N px 156 3.258920 6 N px
155 -2.632963 6 N s 10 2.457569 1 C s
99 -2.332053 4 C py 114 2.291205 4 C dyy
112 -1.970075 4 C dxy 184 -1.777807 7 N s
Vector 184 Occ=0.000000D+00 E= 4.872116D+00
MO Center= 3.2D-01, -9.8D-03, 1.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.391925 7 N s 80 1.182534 3 N dyz
11 -1.092925 1 C px 167 0.971588 6 N dyz
185 -0.955258 7 N px 97 0.929557 4 C s
6 -0.923734 1 C s 7 -0.892858 1 C px
27 -0.823638 1 C dyy 173 -0.819074 6 N dyz
Vector 185 Occ=0.000000D+00 E= 4.903487D+00
MO Center= 1.1D+00, 3.5D-02, 3.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.282806 6 N dxz 194 1.001617 7 N dxz
171 -0.925223 6 N dxz 196 0.856682 7 N dyz
10 -0.822002 1 C s 167 -0.749045 6 N dyz
200 -0.691681 7 N dxz 97 -0.667010 4 C s
73 0.588965 3 N px 68 0.505526 3 N s
Vector 186 Occ=0.000000D+00 E= 4.908982D+00
MO Center= 8.6D-01, -3.4D-01, 1.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.209810 7 N s 6 3.017848 1 C s
24 2.365124 1 C dxx 27 2.044022 1 C dyy
181 1.797161 7 N px 185 1.800352 7 N px
10 -1.599304 1 C s 39 -1.546555 2 O s
198 -1.469947 7 N dxx 7 1.417509 1 C px
Vector 187 Occ=0.000000D+00 E= 4.949473D+00
MO Center= 3.9D-01, -3.7D-01, 2.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.922163 1 C s 97 -1.771408 4 C s
184 -1.702202 7 N s 155 1.444286 6 N s
6 -1.412113 1 C s 93 1.285906 4 C s
66 -1.202390 3 N py 83 -1.161006 3 N dxy
196 1.162200 7 N dyz 95 -1.029116 4 C py
Vector 188 Occ=0.000000D+00 E= 4.963830D+00
MO Center= 6.3D-01, -3.6D-01, -2.5D-03, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.463619 1 C s 97 -1.855520 4 C s
155 1.611891 6 N s 184 -1.557944 7 N s
6 -1.078096 1 C s 194 1.034559 7 N dxz
196 -0.977914 7 N dyz 66 -0.931960 3 N py
93 0.925740 4 C s 95 -0.786579 4 C py
Vector 189 Occ=0.000000D+00 E= 5.011846D+00
MO Center= 2.3D-01, 3.9D-01, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.300503 4 C s 68 1.281157 3 N s
167 -1.227557 6 N dyz 80 1.194880 3 N dyz
184 -1.195930 7 N s 70 1.124750 3 N py
86 -1.096704 3 N dyz 155 1.058088 6 N s
173 1.049847 6 N dyz 99 0.941646 4 C py
Vector 190 Occ=0.000000D+00 E= 5.053544D+00
MO Center= -4.7D-01, 1.7D-03, -1.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.055697 7 N s 68 1.953655 3 N s
78 1.434709 3 N dxz 69 1.409342 3 N px
10 -1.394298 1 C s 84 -1.335334 3 N dxz
157 1.035162 6 N py 12 -0.967110 1 C py
186 0.797331 7 N py 27 -0.773158 1 C dyy
Vector 191 Occ=0.000000D+00 E= 5.073885D+00
MO Center= 5.1D-01, 7.3D-02, 6.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.009907 7 N s 68 1.646266 3 N s
97 -1.508545 4 C s 10 -1.343133 1 C s
165 1.080129 6 N dxz 171 -1.068011 6 N dxz
194 -1.012391 7 N dxz 200 0.989703 7 N dxz
157 0.837422 6 N py 225 -0.814816 10 H s
Vector 192 Occ=0.000000D+00 E= 5.087779D+00
MO Center= 1.3D-01, 4.3D-01, 2.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.644523 3 N s 188 -2.161976 7 N s
184 2.094535 7 N s 157 1.998915 6 N py
97 -1.942481 4 C s 159 1.871168 6 N s
186 1.631937 7 N py 126 1.512372 5 O s
155 -1.497042 6 N s 201 1.008313 7 N dyy
Vector 193 Occ=0.000000D+00 E= 5.112260D+00
MO Center= 9.9D-02, -4.6D-01, -2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.250614 3 N s 10 -2.236020 1 C s
184 2.238964 7 N s 155 1.878649 6 N s
97 -1.761162 4 C s 188 1.578892 7 N s
185 -1.517064 7 N px 159 -1.319153 6 N s
215 -1.285567 9 H s 65 -0.964156 3 N px
Vector 194 Occ=0.000000D+00 E= 5.120746D+00
MO Center= -3.8D-01, -3.3D-01, -5.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.875415 3 N s 69 1.849834 3 N px
215 1.594232 9 H s 99 1.449383 4 C py
64 -1.386065 3 N s 82 -1.330310 3 N dxx
6 -1.205904 1 C s 184 -1.150065 7 N s
155 -1.070978 6 N s 87 -1.042190 3 N dzz
Vector 195 Occ=0.000000D+00 E= 5.140075D+00
MO Center= 5.7D-01, 7.5D-02, 1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.553325 6 N s 170 -2.130450 6 N dxy
157 1.618754 6 N py 93 -1.514848 4 C s
126 1.446007 5 O s 156 -1.449469 6 N px
14 -1.411195 1 C s 98 -1.362626 4 C px
101 1.260702 4 C s 111 -1.256084 4 C dxx
Vector 196 Occ=0.000000D+00 E= 5.206618D+00
MO Center= -3.9D-01, 2.1D+00, -2.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.494914 5 O pz 121 -1.208123 5 O pz
129 -0.873131 5 O pz 10 0.796165 1 C s
84 -0.526334 3 N dxz 133 0.504618 5 O pz
43 -0.488023 2 O s 104 -0.469701 4 C pz
171 0.462047 6 N dxz 6 -0.436699 1 C s
Vector 197 Occ=0.000000D+00 E= 5.230737D+00
MO Center= -2.5D-01, 1.7D-01, 5.3D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.718583 7 N s 83 -2.755449 3 N dxy
99 -2.151514 4 C py 126 1.859920 5 O s
170 -1.752336 6 N dxy 77 1.597412 3 N dxy
12 -1.521309 1 C py 157 1.329458 6 N py
199 -1.231496 7 N dxy 180 -1.087487 7 N s
Vector 198 Occ=0.000000D+00 E= 5.275663D+00
MO Center= 8.8D-01, -1.5D-01, 2.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.997912 6 N s 184 -5.802240 7 N s
159 -2.713044 6 N s 186 -2.547310 7 N py
12 2.220363 1 C py 39 2.079475 2 O s
188 1.824104 7 N s 199 1.769661 7 N dxy
190 1.369569 7 N py 193 -1.353564 7 N dxy
Vector 199 Occ=0.000000D+00 E= 5.305974D+00
MO Center= 9.2D-01, 2.0D-01, 3.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.289581 6 N s 184 -2.245909 7 N s
99 1.985372 4 C py 186 -1.440281 7 N py
156 -1.316409 6 N px 126 -1.208086 5 O s
130 -1.207731 5 O s 101 1.163821 4 C s
157 -1.133955 6 N py 172 -0.947715 6 N dyy
Vector 200 Occ=0.000000D+00 E= 5.354381D+00
MO Center= -4.3D-01, -7.6D-01, -5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.255593 7 N s 188 2.820193 7 N s
159 -2.779691 6 N s 101 2.294484 4 C s
11 -2.207249 1 C px 97 2.194262 4 C s
185 -1.671803 7 N px 14 -1.659752 1 C s
93 -1.642682 4 C s 83 1.276780 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.387528D+00
MO Center= -2.4D-01, 1.1D+00, -2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.302636 7 N s 10 2.177092 1 C s
159 1.730609 6 N s 14 1.542419 1 C s
11 1.273812 1 C px 70 -1.271828 3 N py
98 -1.206996 4 C px 101 -1.166040 4 C s
6 -1.128433 1 C s 123 -1.044951 5 O px
Vector 202 Occ=0.000000D+00 E= 5.592147D+00
MO Center= 8.5D-01, -4.7D-01, 1.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.317211 7 N s 159 3.401109 6 N s
155 -3.242050 6 N s 188 -3.180021 7 N s
97 -2.283533 4 C s 25 2.235263 1 C dxy
101 -2.242029 4 C s 180 -1.868823 7 N s
14 1.570209 1 C s 225 1.567486 10 H s
Vector 203 Occ=0.000000D+00 E= 5.725033D+00
MO Center= 1.9D-01, 2.3D-01, 1.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.585718 9 H s 72 2.319914 3 N s
112 -2.107222 4 C dxy 159 -1.917560 6 N s
152 1.793783 6 N px 184 1.800342 7 N s
225 -1.732216 10 H s 10 -1.625145 1 C s
65 1.526875 3 N px 69 1.413659 3 N px
Vector 204 Occ=0.000000D+00 E= 5.795678D+00
MO Center= 1.4D-01, 2.7D-01, -4.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.522421 7 N s 159 -2.017694 6 N s
98 1.705675 4 C px 114 -1.681992 4 C dyy
112 -1.583218 4 C dxy 156 1.571632 6 N px
126 1.513894 5 O s 170 1.466903 6 N dxy
225 -1.399851 10 H s 83 1.351392 3 N dxy
Vector 205 Occ=0.000000D+00 E= 5.844473D+00
MO Center= -3.2D-01, -1.4D+00, 1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.199495 7 N s 25 -1.931786 1 C dxy
11 -1.491199 1 C px 38 1.377523 2 O pz
159 -1.367911 6 N s 205 -1.153253 8 H s
70 1.102773 3 N py 112 -1.080743 4 C dxy
188 1.036912 7 N s 58 0.955606 2 O dzz
Vector 206 Occ=0.000000D+00 E= 5.918614D+00
MO Center= -1.1D-01, -3.7D-01, -6.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.883474 6 N s 112 1.935858 4 C dxy
27 -1.773924 1 C dyy 184 -1.770552 7 N s
7 1.604323 1 C px 114 -1.332743 4 C dyy
11 1.317874 1 C px 68 1.189976 3 N s
170 1.182180 6 N dxy 181 1.148952 7 N px
Vector 207 Occ=0.000000D+00 E= 5.978551D+00
MO Center= 2.0D-01, 4.0D-01, 2.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.914652 3 N s 225 3.110441 10 H s
215 -2.705364 9 H s 155 -2.613153 6 N s
170 -2.157186 6 N dxy 82 1.728484 3 N dxx
156 -1.629530 6 N px 226 1.530355 10 H s
159 1.448458 6 N s 160 -1.441954 6 N px
Vector 208 Occ=0.000000D+00 E= 6.198802D+00
MO Center= -3.3D-01, -1.7D+00, -8.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.103258 3 N s 155 1.882107 6 N s
27 -1.815003 1 C dyy 37 1.677546 2 O py
8 1.458922 1 C py 25 -1.426010 1 C dxy
7 1.119176 1 C px 170 1.110934 6 N dxy
36 1.028760 2 O px 12 -1.014396 1 C py
Vector 209 Occ=0.000000D+00 E= 6.600066D+00
MO Center= -3.5D-01, 1.8D+00, -2.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.437169 4 C dyy 95 2.868444 4 C py
124 2.391699 5 O py 93 2.203117 4 C s
112 -2.121708 4 C dxy 126 -1.755046 5 O s
143 -1.695914 5 O dyy 155 -1.546692 6 N s
128 1.499584 5 O py 159 1.271979 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843190D+00
MO Center= -4.6D-01, 2.3D+00, -3.6D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.873354 5 O dxz 142 -0.980615 5 O dxz
138 0.539011 5 O dyz 113 0.500857 4 C dxz
144 -0.282155 5 O dyz 86 0.221950 3 N dyz
188 0.175192 7 N s 173 -0.168426 6 N dyz
171 0.160176 6 N dxz 158 -0.145354 6 N pz
Vector 211 Occ=0.000000D+00 E= 6.888811D+00
MO Center= -5.7D-01, -1.9D+00, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.271231 2 O dxz 55 -0.792662 2 O dxz
52 0.647070 2 O dzz 47 -0.609974 2 O dxx
24 -0.584611 1 C dxx 51 -0.564495 2 O dyz
25 0.462460 1 C dxy 58 -0.462417 2 O dzz
12 -0.449092 1 C py 188 0.420768 7 N s
Vector 212 Occ=0.000000D+00 E= 6.907988D+00
MO Center= -4.6D-01, 2.0D+00, -4.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.262278 4 C dyy 112 -1.146114 4 C dxy
126 -0.969888 5 O s 134 -0.890210 5 O dxx
139 0.870910 5 O dzz 95 0.804098 4 C py
159 0.706814 6 N s 99 0.666116 4 C py
93 0.645318 4 C s 145 -0.621516 5 O dzz
Vector 213 Occ=0.000000D+00 E= 7.020910D+00
MO Center= -5.7D-01, -2.0D+00, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.732962 2 O dyz 184 -1.315313 7 N s
57 -1.259452 2 O dyz 39 -1.129586 2 O s
11 0.833302 1 C px 42 -0.828934 2 O pz
205 0.779228 8 H s 27 0.668442 1 C dyy
68 0.659909 3 N s 70 -0.596681 3 N py
Vector 214 Occ=0.000000D+00 E= 7.089732D+00
MO Center= -4.6D-01, 2.1D+00, -4.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.887949 5 O dyz 144 -1.414525 5 O dyz
115 -0.996436 4 C dyz 129 0.538740 5 O pz
136 -0.517893 5 O dxz 51 0.450597 2 O dyz
142 0.390001 5 O dxz 39 -0.356553 2 O s
57 -0.353924 2 O dyz 113 0.324117 4 C dxz
Vector 215 Occ=0.000000D+00 E= 7.131457D+00
MO Center= -5.8D-01, -2.2D+00, -1.5D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.014384 1 C dxy 39 -2.020181 2 O s
184 1.518935 7 N s 48 -0.986004 2 O dxy
47 -0.862310 2 O dxx 68 -0.863973 3 N s
53 0.846041 2 O dxx 54 0.833336 2 O dxy
49 -0.819756 2 O dxz 24 0.811431 1 C dxx
Vector 216 Occ=0.000000D+00 E= 7.250345D+00
MO Center= -5.5D-01, -1.2D+00, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.419660 2 O s 126 2.228848 5 O s
27 -1.721903 1 C dyy 48 -1.479160 2 O dxy
54 1.426006 2 O dxy 6 -1.313116 1 C s
159 -1.285310 6 N s 205 -1.247242 8 H s
41 1.210748 2 O py 114 -1.207418 4 C dyy
Vector 217 Occ=0.000000D+00 E= 7.306809D+00
MO Center= -4.5D-01, 2.3D+00, -3.4D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.500477 4 C dxy 135 -1.713887 5 O dxy
141 1.637379 5 O dxy 127 -1.017442 5 O px
184 -0.982693 7 N s 159 0.818258 6 N s
111 -0.733414 4 C dxx 64 -0.661391 3 N s
114 0.646549 4 C dyy 39 -0.635085 2 O s
Vector 218 Occ=0.000000D+00 E= 7.351888D+00
MO Center= -4.9D-01, 1.0D+00, -5.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.381949 5 O s 39 -3.624173 2 O s
99 -3.085689 4 C py 128 -2.691265 5 O py
114 -2.600881 4 C dyy 184 2.411325 7 N s
159 -1.962393 6 N s 12 -1.946119 1 C py
111 -1.825031 4 C dxx 93 -1.680613 4 C s
Vector 219 Occ=0.000000D+00 E= 7.441117D+00
MO Center= -5.7D-01, -2.0D+00, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.061541 2 O s 126 -2.670969 5 O s
41 2.370002 2 O py 12 2.297247 1 C py
6 -1.503700 1 C s 27 -1.489031 1 C dyy
14 1.419183 1 C s 205 1.314122 8 H s
99 1.297854 4 C py 114 1.242376 4 C dyy
Vector 220 Occ=0.000000D+00 E= 8.782664D+00
MO Center= -1.1D-01, -8.2D-01, -4.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.915876 1 C s 6 5.491362 1 C s
97 3.529845 4 C s 18 -3.072268 1 C dxx
23 -3.075981 1 C dzz 21 -3.042220 1 C dyy
24 -2.992582 1 C dxx 27 -2.994996 1 C dyy
29 -2.883815 1 C dzz 72 -2.068246 3 N s
Vector 221 Occ=0.000000D+00 E= 8.872443D+00
MO Center= -1.3D-01, 1.0D+00, -5.4D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.942008 4 C s 93 5.427176 4 C s
159 -3.791588 6 N s 114 -3.203606 4 C dyy
188 3.217450 7 N s 108 -3.046795 4 C dyy
110 -3.008649 4 C dzz 105 -2.980122 4 C dxx
116 -2.831138 4 C dzz 111 -2.795604 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272801D+01
MO Center= 1.1D+00, -1.4D-01, 2.8D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.008147 7 N s 155 -5.963288 6 N s
188 -5.100724 7 N s 180 4.859056 7 N s
159 4.491853 6 N s 151 -3.892833 6 N s
14 2.827121 1 C s 101 -2.552788 4 C s
192 -2.468551 7 N dxx 197 -2.479895 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.279869D+01
MO Center= -9.0D-01, 6.0D-02, -1.1D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.576700 3 N s 64 6.473559 3 N s
81 -3.265005 3 N dzz 79 -3.225600 3 N dyy
76 -3.199961 3 N dxx 82 -2.976749 3 N dxx
85 -2.900961 3 N dyy 87 -2.795558 3 N dzz
72 -1.975409 3 N s 60 -1.881318 3 N s
Vector 224 Occ=0.000000D+00 E= 1.286817D+01
MO Center= 1.1D+00, 7.9D-02, 3.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.243128 6 N s 155 4.987547 6 N s
180 4.653379 7 N s 184 3.966146 7 N s
166 -2.531040 6 N dyy 168 -2.489504 6 N dzz
163 -2.449620 6 N dxx 172 -2.151870 6 N dyy
195 -2.156821 7 N dyy 197 -2.081344 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.767530D+01
MO Center= -5.6D-01, -1.6D+00, -1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.153978 2 O s 39 5.979466 2 O s
47 -3.094616 2 O dxx 50 -3.097367 2 O dyy
52 -3.084379 2 O dzz 122 2.911234 5 O s
53 -2.584657 2 O dxx 56 -2.594110 2 O dyy
58 -2.582761 2 O dzz 43 -2.463409 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777773D+01
MO Center= -4.8D-01, 1.7D+00, -5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.849303 5 O s 122 6.906219 5 O s
39 -3.178701 2 O s 137 -3.105405 5 O dyy
134 -3.086347 5 O dxx 139 -3.092202 5 O dzz
99 -2.789580 4 C py 35 -2.757375 2 O s
140 -2.743153 5 O dxx 145 -2.737735 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.576210D+01
MO Center= -1.1D-01, 7.2D-01, -7.7D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.995793 4 C s 93 4.597256 4 C s
159 -4.547846 6 N s 10 -4.467290 1 C s
188 4.103269 7 N s 89 -4.074594 4 C s
111 -3.048692 4 C dxx 114 -3.054265 4 C dyy
116 -2.998796 4 C dzz 6 -2.675524 1 C s
Vector 228 Occ=0.000000D+00 E= 3.581439D+01
MO Center= -1.1D-01, -5.4D-01, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.553528 1 C s 97 6.382441 4 C s
6 4.690605 1 C s 2 -4.082906 1 C s
29 -3.039960 1 C dzz 27 -2.882493 1 C dyy
24 -2.822128 1 C dxx 72 -2.621867 3 N s
23 -2.574574 1 C dzz 18 -2.479341 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.022634D+01
MO Center= 8.3D-01, -2.8D-01, 1.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.694091 7 N s 180 4.187491 7 N s
188 -3.630693 7 N s 176 -3.466668 7 N s
68 3.072915 3 N s 155 3.051171 6 N s
151 2.724167 6 N s 147 -2.162057 6 N s
201 -2.140625 7 N dyy 203 -2.082082 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.117155D+01
MO Center= 4.9D-01, -6.4D-02, 1.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.897203 7 N s 155 -5.817707 6 N s
68 -5.363309 3 N s 188 -5.317623 7 N s
159 4.181568 6 N s 180 2.971936 7 N s
101 -2.911123 4 C s 176 -2.789620 7 N s
64 -2.669137 3 N s 14 2.580845 1 C s
Vector 231 Occ=0.000000D+00 E= 5.126235D+01
MO Center= 2.0D-02, 3.4D-01, 2.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.925186 3 N s 155 -5.891232 6 N s
159 4.212109 6 N s 64 3.611650 3 N s
60 -3.316102 3 N s 151 -3.263748 6 N s
147 3.059955 6 N s 72 -2.557004 3 N s
82 -2.441964 3 N dxx 85 -2.296375 3 N dyy
Vector 232 Occ=0.000000D+00 E= 6.704974D+01
MO Center= -5.1D-01, 3.7D-01, -9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.591402 5 O s 122 3.860606 5 O s
39 3.806954 2 O s 35 3.494281 2 O s
118 -3.277630 5 O s 31 -2.846644 2 O s
117 2.051573 5 O s 140 -1.927521 5 O dxx
145 -1.930157 5 O dzz 143 -1.874089 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.740100D+01
MO Center= -5.3D-01, -2.9D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.926601 5 O s 39 5.554613 2 O s
35 3.882666 2 O s 31 -3.304120 2 O s
122 -3.213831 5 O s 118 2.861265 5 O s
184 -2.622602 7 N s 99 2.414742 4 C py
155 2.212608 6 N s 43 -2.129186 2 O s
center of mass
--------------
x = -0.03123749 y = 0.04425897 z = -0.04722620
moments of inertia (a.u.)
------------------
804.606965588613 -22.656713319842 -9.980812923603
-22.656713319842 238.608908053018 -13.456391755355
-9.980812923603 -13.456391755355 1036.805822153685
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.578334 0.957400 0.957400 -2.493134
1 0 1 0 -0.949999 -0.995669 -0.995669 1.041339
1 0 0 1 0.409534 1.182054 1.182054 -1.954574
2 2 0 0 -24.400915 -78.789345 -78.789345 133.177776
2 1 1 0 6.849484 -6.470029 -6.470029 19.789541
2 1 0 1 -0.659063 -2.752459 -2.752459 4.845854
2 0 2 0 -36.142644 -225.413734 -225.413734 414.684825
2 0 1 1 -2.730044 -3.259121 -3.259121 3.788198
2 0 0 2 -29.129969 -15.846417 -15.846417 2.562864
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.200761 -1.942931 -0.090084 -0.000986 0.003698 -0.001542
2 O -1.100367 -4.311007 -0.296132 -0.000425 -0.002264 0.000099
3 N -1.759116 0.129345 -0.031018 -0.000223 -0.000963 0.000960
4 C -0.229079 2.289224 0.000369 0.000107 0.000396 0.001955
5 O -0.866911 4.474703 -0.064602 0.000387 -0.001533 -0.001088
6 N 2.134139 1.242522 0.092731 0.000137 0.000408 -0.000610
7 N 2.146585 -1.362990 0.023847 0.001492 0.000298 0.000170
8 H -1.979875 -4.784280 1.223835 -0.000440 0.000141 0.000207
9 H -3.610947 0.166084 -0.448784 -0.000005 -0.000091 -0.000350
10 H 3.763700 2.210074 0.095622 -0.000044 -0.000090 0.000199
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.38 |
----------------------------------------
| WALL | 0.01 | 14.41 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 6 -392.70097986 -7.7D-05 0.00226 0.00055 0.06459 0.22444 659.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.34494 0.00226
2 Stretch 1 3 1.37243 -0.00135
3 Stretch 1 7 1.28093 0.00132
4 Stretch 2 8 0.96244 0.00035
5 Stretch 3 4 1.40078 0.00013
6 Stretch 3 9 1.00476 0.00008
7 Stretch 4 5 1.20524 -0.00155
8 Stretch 4 6 1.36861 -0.00017
9 Stretch 6 7 1.37928 -0.00049
10 Stretch 6 10 1.00288 -0.00008
11 Bend 1 2 8 110.23500 -0.00012
12 Bend 1 3 4 107.75359 -0.00011
13 Bend 1 3 9 126.61801 -0.00006
14 Bend 1 7 6 103.65717 -0.00043
15 Bend 2 1 3 122.25224 -0.00022
16 Bend 2 1 7 124.77059 -0.00001
17 Bend 3 1 7 112.96544 0.00023
18 Bend 3 4 5 128.37032 -0.00032
19 Bend 3 4 6 101.44072 0.00053
20 Bend 4 3 9 123.40497 0.00012
21 Bend 4 6 7 114.07828 -0.00023
22 Bend 4 6 10 125.38888 0.00015
23 Bend 5 4 6 130.18499 -0.00021
24 Bend 7 6 10 120.41692 0.00008
25 Torsion 1 3 4 5 176.22354 -0.00035
26 Torsion 1 3 4 6 -3.10342 -0.00006
27 Torsion 1 7 6 4 -0.51127 0.00009
28 Torsion 1 7 6 10 -176.80324 0.00008
29 Torsion 2 1 3 4 -175.62010 -0.00012
30 Torsion 2 1 3 9 -12.25006 -0.00027
31 Torsion 2 1 7 6 177.11456 0.00009
32 Torsion 3 1 2 8 -68.85429 0.00028
33 Torsion 3 1 7 6 -1.65960 -0.00013
34 Torsion 3 4 6 7 2.29617 -0.00004
35 Torsion 3 4 6 10 178.37347 -0.00004
36 Torsion 4 3 1 7 3.18925 0.00009
37 Torsion 5 4 3 9 12.19513 -0.00017
38 Torsion 5 4 6 7 -177.01312 0.00026
39 Torsion 5 4 6 10 -0.93582 0.00027
40 Torsion 6 4 3 9 -167.13182 0.00012
41 Torsion 7 1 2 8 112.48032 0.00004
42 Torsion 7 1 3 9 166.55929 -0.00006
Restricting large step in mode 1 eval= 8.2D-05 step=-2.0D+00 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 660.3
Time prior to 1st pass: 660.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.6995506576 -6.95D+02 4.60D-04 1.05D-02 667.2
d= 0,ls=0.0,diis 2 -392.7010017535 -1.45D-03 9.51D-05 2.67D-04 674.4
d= 0,ls=0.0,diis 3 -392.7010646070 -6.29D-05 2.20D-05 1.87D-05 681.4
d= 0,ls=0.0,diis 4 -392.7010662757 -1.67D-06 1.15D-05 1.78D-05 688.3
d= 0,ls=0.0,diis 5 -392.7010682205 -1.94D-06 3.04D-06 7.20D-07 695.2
d= 0,ls=0.0,diis 6 -392.7010683101 -8.96D-08 1.22D-06 9.41D-08 702.1
Total DFT energy = -392.701068310056
One electron energy = -1133.646762185394
Coulomb energy = 488.494083400657
Exchange-Corr. energy = -49.818357377657
Nuclear repulsion energy = 302.269967852338
Numeric. integr. density = 51.999999691857
Total iterative time = 41.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969584D+01
MO Center= -6.1D-01, -2.3D+00, -1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553976 2 O s 31 0.464431 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960490D+01
MO Center= -4.5D-01, 2.4D+00, -3.7D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553964 5 O s 118 0.464542 5 O s
126 0.029428 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482730D+01
MO Center= 1.1D+00, 6.5D-01, 5.6D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560353 6 N s 147 0.458806 6 N s
155 0.038890 6 N s
Vector 4 Occ=2.000000D+00 E=-1.482016D+01
MO Center= -9.4D-01, 7.8D-02, -2.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560345 3 N s 60 0.458811 3 N s
68 0.037753 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479867D+01
MO Center= 1.1D+00, -7.2D-01, 1.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560360 7 N s 176 0.458772 7 N s
184 0.041260 7 N s 188 -0.030947 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069247D+01
MO Center= -1.2D-01, 1.2D+00, -2.1D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566483 4 C s 89 0.453283 4 C s
97 0.068185 4 C s 93 0.026775 4 C s
Vector 7 Occ=2.000000D+00 E=-1.069137D+01
MO Center= -1.2D-01, -1.0D+00, -4.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566477 1 C s 2 0.453244 1 C s
10 0.067387 1 C s 6 0.028049 1 C s
Vector 8 Occ=2.000000D+00 E=-1.252825D+00
MO Center= -2.2D-01, -1.1D+00, -2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.359371 2 O s 39 0.220295 2 O s
6 0.211168 1 C s 64 0.175268 3 N s
180 0.166062 7 N s 151 0.164018 6 N s
31 -0.123003 2 O s 93 0.119105 4 C s
10 0.091455 1 C s 2 -0.087574 1 C s
Vector 9 Occ=2.000000D+00 E=-1.208764D+00
MO Center= -1.6D-01, -1.9D-01, -1.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.325487 2 O s 39 0.236165 2 O s
122 -0.216769 5 O s 151 -0.213323 6 N s
93 -0.194082 4 C s 126 -0.166772 5 O s
64 -0.131673 3 N s 180 -0.112416 7 N s
31 -0.111618 2 O s 97 -0.087301 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150817D+00
MO Center= -4.0D-02, 1.2D+00, -1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.395712 5 O s 126 0.263645 5 O s
180 -0.201474 7 N s 151 -0.165978 6 N s
118 -0.136251 5 O s 35 0.129493 2 O s
93 0.118720 4 C s 95 0.109718 4 C py
91 0.093458 4 C py 124 -0.088487 5 O py
Vector 11 Occ=2.000000D+00 E=-1.047570D+00
MO Center= -2.9D-01, 1.0D-01, -3.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425503 3 N s 151 -0.227146 6 N s
68 0.179390 3 N s 180 -0.168190 7 N s
60 -0.146129 3 N s 155 -0.122538 6 N s
59 -0.094119 3 N s 184 -0.085187 7 N s
122 -0.080398 5 O s 147 0.080252 6 N s
Vector 12 Occ=2.000000D+00 E=-9.436700D-01
MO Center= 6.0D-01, 1.9D-03, 1.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.300753 6 N s 180 -0.295989 7 N s
6 -0.219717 1 C s 155 0.146956 6 N s
122 -0.138066 5 O s 93 0.135650 4 C s
184 -0.124450 7 N s 147 -0.101441 6 N s
176 0.099195 7 N s 35 0.098584 2 O s
Vector 13 Occ=2.000000D+00 E=-7.678844D-01
MO Center= 1.2D-01, 3.3D-01, -1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.267640 4 C s 152 -0.199632 6 N px
65 0.160175 3 N px 215 -0.140504 9 H s
225 -0.140704 10 H s 148 -0.136945 6 N px
61 0.111739 3 N px 64 -0.108717 3 N s
95 -0.102998 4 C py 214 -0.100638 9 H s
Vector 14 Occ=2.000000D+00 E=-7.516369D-01
MO Center= -2.7D-01, -8.6D-01, -4.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.281095 1 C s 37 0.182185 2 O py
180 -0.172086 7 N s 66 -0.139734 3 N py
153 0.134682 6 N py 33 0.123115 2 O py
94 0.117010 4 C px 41 0.113286 2 O py
205 -0.112802 8 H s 204 -0.099033 8 H s
Vector 15 Occ=2.000000D+00 E=-6.864055D-01
MO Center= -5.2D-01, -6.3D-01, -3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.202124 3 N py 8 0.187717 1 C py
93 -0.148189 4 C s 36 -0.141680 2 O px
62 -0.133596 3 N py 4 0.123913 1 C py
65 0.118783 3 N px 70 -0.112666 3 N py
7 -0.111470 1 C px 205 0.110998 8 H s
Vector 16 Occ=2.000000D+00 E=-6.270406D-01
MO Center= 1.4D-01, -5.5D-01, 1.7D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.192065 6 N py 38 0.165677 2 O pz
182 -0.165915 7 N py 7 0.128308 1 C px
149 0.126253 6 N py 65 -0.114814 3 N px
205 0.113791 8 H s 34 0.112891 2 O pz
42 0.112626 2 O pz 178 -0.109857 7 N py
Vector 17 Occ=2.000000D+00 E=-6.018773D-01
MO Center= -4.6D-02, 3.3D-01, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.188901 6 N px 94 -0.176090 4 C px
65 0.164578 3 N px 215 -0.157229 9 H s
148 0.126365 6 N px 225 0.123889 10 H s
67 0.117379 3 N pz 90 -0.117535 4 C px
156 0.110589 6 N px 61 0.109987 3 N px
Vector 18 Occ=2.000000D+00 E=-5.840810D-01
MO Center= 3.0D-01, -6.2D-03, -1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.152503 6 N px 225 0.149042 10 H s
37 -0.134953 2 O py 65 0.122988 3 N px
96 -0.123050 4 C pz 154 -0.119361 6 N pz
8 0.116877 1 C py 153 0.112491 6 N py
183 -0.108214 7 N pz 67 -0.107265 3 N pz
Vector 19 Occ=2.000000D+00 E=-5.398482D-01
MO Center= -3.1D-01, -1.4D-02, -9.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.195282 2 O pz 126 -0.192128 5 O s
39 -0.185158 2 O s 124 -0.181985 5 O py
37 0.151908 2 O py 93 0.150054 4 C s
122 -0.148227 5 O s 42 0.143297 2 O pz
34 0.133372 2 O pz 35 -0.132266 2 O s
Vector 20 Occ=2.000000D+00 E=-5.277807D-01
MO Center= -4.4D-01, 9.9D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.247433 5 O py 126 0.247852 5 O s
122 0.197738 5 O s 95 -0.184418 4 C py
120 0.175440 5 O py 38 0.159259 2 O pz
128 0.159722 5 O py 93 -0.126482 4 C s
42 0.119527 2 O pz 91 -0.119456 4 C py
Vector 21 Occ=2.000000D+00 E=-4.568329D-01
MO Center= -3.7D-01, -1.3D+00, -8.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.327712 2 O px 40 0.290567 2 O px
32 0.220625 2 O px 37 -0.159659 2 O py
41 -0.159544 2 O py 125 -0.114317 5 O pz
33 -0.108067 2 O py 159 -0.100587 6 N s
129 -0.096960 5 O pz 11 -0.089824 1 C px
Vector 22 Occ=2.000000D+00 E=-4.388673D-01
MO Center= 5.7D-02, 2.2D-01, -3.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.234562 5 O pz 183 -0.200566 7 N pz
129 0.198835 5 O pz 187 -0.165984 7 N pz
36 0.158264 2 O px 121 0.156996 5 O pz
40 0.149463 2 O px 96 0.144120 4 C pz
179 -0.129490 7 N pz 154 -0.126916 6 N pz
Vector 23 Occ=2.000000D+00 E=-4.260199D-01
MO Center= 8.2D-01, -1.6D-01, -1.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.267235 7 N px 180 0.246812 7 N s
185 0.224704 7 N px 184 0.218621 7 N s
177 0.187435 7 N px 123 0.147429 5 O px
182 -0.143240 7 N py 6 -0.138274 1 C s
127 0.125570 5 O px 151 -0.124601 6 N s
Vector 24 Occ=2.000000D+00 E=-4.034745D-01
MO Center= -2.3D-01, 7.9D-02, 1.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.312792 3 N pz 71 0.282681 3 N pz
154 -0.223089 6 N pz 63 0.201861 3 N pz
158 -0.202254 6 N pz 150 -0.143129 6 N pz
9 0.109912 1 C pz 38 -0.095188 2 O pz
125 -0.087682 5 O pz 13 0.078196 1 C pz
Vector 25 Occ=2.000000D+00 E=-3.567066D-01
MO Center= -1.4D-01, 1.5D+00, -2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.352907 5 O px 127 0.321335 5 O px
119 0.239341 5 O px 184 -0.169470 7 N s
66 0.139546 3 N py 112 0.137623 4 C dxy
159 -0.117742 6 N s 181 -0.109872 7 N px
182 0.101176 7 N py 152 0.098133 6 N px
Vector 26 Occ=2.000000D+00 E=-2.981792D-01
MO Center= 3.0D-01, 4.1D-01, 7.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.240975 6 N pz 154 -0.233824 6 N pz
125 0.229744 5 O pz 183 0.214116 7 N pz
129 0.212355 5 O pz 187 0.208188 7 N pz
9 0.183861 1 C pz 13 0.165783 1 C pz
121 0.154283 5 O pz 150 -0.152393 6 N pz
Vector 27 Occ=0.000000D+00 E=-2.050687D-02
MO Center= -1.7D+00, -2.1D+00, 9.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.508288 8 H s 188 1.491653 7 N s
16 -0.974519 1 C py 101 0.976307 4 C s
217 -0.954376 9 H s 72 0.553819 3 N s
14 -0.515897 1 C s 15 -0.415191 1 C px
103 -0.364976 4 C py 159 -0.365557 6 N s
Vector 28 Occ=0.000000D+00 E= 5.621669D-03
MO Center= 7.6D-01, 4.9D-01, -4.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.808647 10 H s 217 1.179512 9 H s
207 -1.173298 8 H s 188 -1.163197 7 N s
160 -0.908625 6 N px 72 -0.801564 3 N s
14 0.758586 1 C s 161 -0.661534 6 N py
226 0.645414 10 H s 101 -0.497797 4 C s
Vector 29 Occ=0.000000D+00 E= 1.196412D-02
MO Center= -4.4D-01, 1.8D-01, -5.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.464399 9 H s 227 -1.831311 10 H s
14 -1.590473 1 C s 188 1.556618 7 N s
73 1.531242 3 N px 160 1.282163 6 N px
216 0.783820 9 H s 207 -0.766705 8 H s
102 0.711780 4 C px 159 -0.686435 6 N s
Vector 30 Occ=0.000000D+00 E= 3.927392D-02
MO Center= -3.8D-01, -6.1D-01, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.589554 1 C py 14 2.206619 1 C s
159 1.747095 6 N s 72 -1.444245 3 N s
17 1.417156 1 C pz 188 -1.307270 7 N s
97 1.192318 4 C s 103 1.087184 4 C py
73 -1.041191 3 N px 104 0.901862 4 C pz
Vector 31 Occ=0.000000D+00 E= 4.664154D-02
MO Center= 6.7D-02, -5.5D-01, -2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.020334 1 C s 101 4.723134 4 C s
72 -2.988830 3 N s 188 -2.486518 7 N s
159 -2.131090 6 N s 10 1.790984 1 C s
227 -1.463380 10 H s 207 -1.413032 8 H s
97 1.303135 4 C s 130 -1.184704 5 O s
Vector 32 Occ=0.000000D+00 E= 5.515842D-02
MO Center= 3.3D-01, -3.7D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.277354 1 C py 103 1.081192 4 C py
130 -1.045165 5 O s 188 0.765169 7 N s
17 -0.750932 1 C pz 15 -0.694990 1 C px
190 -0.578118 7 N py 13 -0.564080 1 C pz
191 0.562427 7 N pz 75 0.521425 3 N pz
Vector 33 Occ=0.000000D+00 E= 6.155142D-02
MO Center= 5.0D-01, 1.2D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.801987 1 C px 188 -2.214760 7 N s
16 -1.773848 1 C py 101 -1.771079 4 C s
130 1.755387 5 O s 103 -1.693865 4 C py
72 1.615015 3 N s 217 1.537082 9 H s
14 -1.268601 1 C s 102 -1.143586 4 C px
Vector 34 Occ=0.000000D+00 E= 6.507741D-02
MO Center= -1.1D+00, -1.2D-01, 8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.917512 3 N s 15 4.089253 1 C px
14 -3.744803 1 C s 103 2.250093 4 C py
130 -2.203935 5 O s 207 1.791409 8 H s
102 -1.724598 4 C px 74 -1.463640 3 N py
43 1.174730 2 O s 10 -1.098947 1 C s
Vector 35 Occ=0.000000D+00 E= 7.807126D-02
MO Center= -2.5D-01, 2.2D-01, 2.0D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.094195 1 C py 101 -2.780612 4 C s
14 2.367099 1 C s 188 -2.048284 7 N s
72 -1.967601 3 N s 104 -1.872280 4 C pz
17 1.556396 1 C pz 159 1.406077 6 N s
43 1.361925 2 O s 130 0.803666 5 O s
Vector 36 Occ=0.000000D+00 E= 8.390285D-02
MO Center= -1.3D-01, 9.2D-01, 4.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.049057 6 N s 101 2.975379 4 C s
16 -2.292889 1 C py 188 1.987986 7 N s
102 1.662386 4 C px 104 1.234116 4 C pz
15 -1.042147 1 C px 207 -0.855716 8 H s
14 -0.849405 1 C s 72 0.717418 3 N s
Vector 37 Occ=0.000000D+00 E= 9.554847D-02
MO Center= -4.0D-01, -4.0D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.755392 1 C s 101 -8.023242 4 C s
159 5.383484 6 N s 103 4.542541 4 C py
188 -3.952330 7 N s 207 -3.266843 8 H s
72 3.080754 3 N s 160 -2.569459 6 N px
43 -2.540556 2 O s 16 -1.962193 1 C py
Vector 38 Occ=0.000000D+00 E= 1.044838D-01
MO Center= -3.4D-01, 8.2D-01, 2.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
102 7.084151 4 C px 159 -6.865902 6 N s
72 5.121116 3 N s 14 -3.822777 1 C s
217 3.764442 9 H s 15 3.176678 1 C px
101 3.009692 4 C s 227 -2.826488 10 H s
43 1.860051 2 O s 188 -1.349906 7 N s
Vector 39 Occ=0.000000D+00 E= 1.178031D-01
MO Center= 2.1D-01, -1.0D-01, -3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.251560 4 C s 14 -18.944952 1 C s
188 17.636508 7 N s 159 -14.854720 6 N s
16 -10.948935 1 C py 103 -8.610112 4 C py
161 4.366384 6 N py 190 4.306047 7 N py
43 -2.650041 2 O s 207 -2.374222 8 H s
Vector 40 Occ=0.000000D+00 E= 1.322239D-01
MO Center= -6.4D-01, 2.7D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.530571 4 C s 73 4.427901 3 N px
14 2.600453 1 C s 10 -2.091304 1 C s
217 1.869545 9 H s 97 -1.608912 4 C s
216 1.599630 9 H s 160 1.536767 6 N px
161 1.311055 6 N py 74 1.215070 3 N py
Vector 41 Occ=0.000000D+00 E= 1.425956D-01
MO Center= -1.1D+00, 6.5D-02, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.672682 6 N s 188 -6.471560 7 N s
73 -4.524918 3 N px 217 -3.889454 9 H s
161 -3.806075 6 N py 10 3.119822 1 C s
160 -2.855507 6 N px 72 -2.821507 3 N s
190 -2.310248 7 N py 16 2.084383 1 C py
Vector 42 Occ=0.000000D+00 E= 1.447357D-01
MO Center= 1.1D+00, 7.8D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.712994 1 C s 101 -9.773646 4 C s
16 4.872671 1 C py 103 3.825997 4 C py
161 3.506924 6 N py 160 3.414786 6 N px
227 -2.937985 10 H s 97 2.116731 4 C s
74 1.958332 3 N py 68 -1.798131 3 N s
Vector 43 Occ=0.000000D+00 E= 1.548773D-01
MO Center= 1.2D+00, 5.1D-01, -2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.967477 7 N s 101 6.799214 4 C s
159 5.326423 6 N s 14 -4.881514 1 C s
160 4.647689 6 N px 190 -3.545179 7 N py
73 3.374315 3 N px 227 -3.264084 10 H s
72 2.648956 3 N s 161 -2.401643 6 N py
Vector 44 Occ=0.000000D+00 E= 1.671473D-01
MO Center= -6.2D-01, -1.3D+00, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.000242 1 C s 72 -3.822027 3 N s
15 -3.519445 1 C px 101 3.209579 4 C s
16 -2.680844 1 C py 206 -2.626538 8 H s
10 1.963171 1 C s 189 1.697959 7 N px
217 -1.623774 9 H s 103 -1.136005 4 C py
Vector 45 Occ=0.000000D+00 E= 1.889312D-01
MO Center= 1.9D-01, -6.2D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.978143 1 C s 101 -4.045746 4 C s
14 3.776988 1 C s 74 3.104581 3 N py
97 -2.906404 4 C s 102 2.133504 4 C px
189 1.997386 7 N px 15 -1.890283 1 C px
207 -1.486035 8 H s 160 -1.354512 6 N px
Vector 46 Occ=0.000000D+00 E= 1.930121D-01
MO Center= 5.7D-01, -6.2D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.341366 4 C s 14 -3.199549 1 C s
188 -2.992757 7 N s 97 -2.744879 4 C s
189 2.718235 7 N px 103 -2.045351 4 C py
160 -2.031826 6 N px 16 -1.466090 1 C py
206 1.439866 8 H s 74 -1.172515 3 N py
Vector 47 Occ=0.000000D+00 E= 1.999366D-01
MO Center= 4.7D-01, 3.9D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.405555 4 C s 72 4.029935 3 N s
101 -4.000573 4 C s 159 2.862039 6 N s
73 2.495087 3 N px 162 -2.375739 6 N pz
104 1.636013 4 C pz 15 -1.503796 1 C px
75 -1.468266 3 N pz 74 1.358499 3 N py
Vector 48 Occ=0.000000D+00 E= 2.092743D-01
MO Center= -3.0D-01, -1.8D-01, 6.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.603891 4 C s 72 10.790214 3 N s
159 7.642658 6 N s 97 -3.509291 4 C s
10 -3.119106 1 C s 16 2.824099 1 C py
103 2.654758 4 C py 14 -2.562027 1 C s
216 -2.520675 9 H s 207 1.936201 8 H s
Vector 49 Occ=0.000000D+00 E= 2.305924D-01
MO Center= -2.3D-01, 1.1D-01, -4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 4.557012 3 N py 159 -3.728803 6 N s
14 3.650007 1 C s 102 3.610613 4 C px
15 -3.448499 1 C px 160 2.636180 6 N px
161 -2.622166 6 N py 190 -2.438665 7 N py
10 2.349744 1 C s 16 1.892657 1 C py
Vector 50 Occ=0.000000D+00 E= 2.320470D-01
MO Center= 4.2D-01, -7.0D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.747751 3 N s 16 5.696314 1 C py
14 4.771399 1 C s 159 3.948637 6 N s
101 -3.552642 4 C s 190 -2.908259 7 N py
73 -2.747530 3 N px 17 -2.304605 1 C pz
161 2.169352 6 N py 191 2.102011 7 N pz
Vector 51 Occ=0.000000D+00 E= 2.402997D-01
MO Center= 1.1D-01, -7.6D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.622508 6 N s 72 -6.086890 3 N s
14 5.577658 1 C s 101 -4.127630 4 C s
190 -2.978938 7 N py 191 -2.533431 7 N pz
17 2.494594 1 C pz 15 -2.244249 1 C px
102 -1.883136 4 C px 226 -1.859828 10 H s
Vector 52 Occ=0.000000D+00 E= 2.471866D-01
MO Center= -1.8D-01, -1.2D+00, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.764102 6 N s 14 -8.230754 1 C s
10 -4.612669 1 C s 16 -4.590247 1 C py
97 -3.926315 4 C s 161 -3.814921 6 N py
15 -3.478141 1 C px 73 3.189862 3 N px
188 -3.158295 7 N s 190 -3.065310 7 N py
Vector 53 Occ=0.000000D+00 E= 2.645264D-01
MO Center= -2.5D-02, 1.9D-01, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.572832 6 N s 188 -6.232724 7 N s
73 -6.153864 3 N px 216 -5.523699 9 H s
226 -4.631657 10 H s 97 4.060288 4 C s
14 3.817038 1 C s 160 3.511236 6 N px
10 3.385423 1 C s 217 -1.955000 9 H s
Vector 54 Occ=0.000000D+00 E= 2.685688D-01
MO Center= 1.3D-01, -1.0D+00, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.126989 6 N s 188 -7.243059 7 N s
190 -5.135219 7 N py 161 -4.437651 6 N py
206 -3.473793 8 H s 14 3.299332 1 C s
15 -2.902512 1 C px 46 2.689076 2 O pz
101 -2.002882 4 C s 16 1.912577 1 C py
Vector 55 Occ=0.000000D+00 E= 2.784213D-01
MO Center= -2.3D-01, -3.0D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.652260 1 C s 101 -7.186984 4 C s
188 -6.079183 7 N s 74 5.521086 3 N py
72 -3.979147 3 N s 206 -3.962098 8 H s
43 3.890440 2 O s 46 2.866399 2 O pz
216 2.603005 9 H s 97 -2.518003 4 C s
Vector 56 Occ=0.000000D+00 E= 2.936712D-01
MO Center= -4.4D-01, -4.3D-01, -1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.899128 3 N s 101 -6.829652 4 C s
159 4.373850 6 N s 43 -3.951685 2 O s
216 -3.188160 9 H s 14 2.973972 1 C s
188 -2.753985 7 N s 130 -2.653447 5 O s
97 -2.205358 4 C s 103 2.079689 4 C py
Vector 57 Occ=0.000000D+00 E= 2.943867D-01
MO Center= -2.4D-01, 2.3D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.176622 6 N s 188 -11.697524 7 N s
101 -7.593132 4 C s 72 -6.868006 3 N s
14 6.545846 1 C s 190 -4.893599 7 N py
16 4.726375 1 C py 216 3.744443 9 H s
10 3.220569 1 C s 43 -3.128859 2 O s
Vector 58 Occ=0.000000D+00 E= 3.006863D-01
MO Center= 8.4D-01, 2.4D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 25.208743 7 N s 159 -19.180120 6 N s
161 11.742216 6 N py 190 10.344689 7 N py
102 -4.141725 4 C px 16 -3.577939 1 C py
73 3.389708 3 N px 226 -3.402856 10 H s
206 -3.011434 8 H s 10 -2.821012 1 C s
Vector 59 Occ=0.000000D+00 E= 3.203333D-01
MO Center= -2.1D-01, 1.2D+00, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.023572 7 N s 159 13.045970 6 N s
190 -5.203173 7 N py 43 -4.215613 2 O s
161 -3.817571 6 N py 101 -3.766687 4 C s
14 3.296276 1 C s 10 2.889101 1 C s
206 2.753945 8 H s 46 -2.713898 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.263553D-01
MO Center= 2.8D-01, 3.6D-01, 9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.849575 6 N s 72 -9.513558 3 N s
101 -9.326123 4 C s 14 8.398095 1 C s
73 -6.553921 3 N px 160 -6.458855 6 N px
161 -5.730415 6 N py 226 4.121600 10 H s
103 3.995233 4 C py 155 -3.863668 6 N s
Vector 61 Occ=0.000000D+00 E= 3.397179D-01
MO Center= -3.7D-02, 1.2D+00, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.448395 6 N s 188 -20.677899 7 N s
190 -7.522059 7 N py 161 -6.684358 6 N py
160 4.452647 6 N px 101 -3.996668 4 C s
102 -3.763263 4 C px 14 3.517242 1 C s
226 -3.084868 10 H s 131 2.954295 5 O px
Vector 62 Occ=0.000000D+00 E= 3.437511D-01
MO Center= -1.4D-01, 1.5D+00, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.015501 6 N s 188 -24.393015 7 N s
14 21.298959 1 C s 101 -19.643171 4 C s
103 10.313675 4 C py 16 7.052620 1 C py
190 -6.031181 7 N py 97 -5.388862 4 C s
10 5.204816 1 C s 161 -5.212299 6 N py
Vector 63 Occ=0.000000D+00 E= 3.530259D-01
MO Center= 2.5D-01, 2.0D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.178058 7 N s 101 18.224211 4 C s
159 -15.864738 6 N s 14 -14.502630 1 C s
16 -11.297670 1 C py 190 7.631955 7 N py
103 -7.471616 4 C py 160 -7.389039 6 N px
130 -5.653622 5 O s 226 4.832534 10 H s
Vector 64 Occ=0.000000D+00 E= 3.750752D-01
MO Center= -2.9D-01, -4.1D-01, -5.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.497938 4 C s 43 -8.183054 2 O s
72 -6.244131 3 N s 14 -5.160576 1 C s
10 4.812242 1 C s 16 -4.172280 1 C py
97 3.979566 4 C s 103 -3.796058 4 C py
188 3.651300 7 N s 102 -3.251345 4 C px
Vector 65 Occ=0.000000D+00 E= 3.892609D-01
MO Center= 6.1D-01, -1.7D-01, 8.5D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.274078 7 N s 43 -10.016764 2 O s
160 8.860905 6 N px 159 -8.448078 6 N s
97 6.228283 4 C s 101 5.967996 4 C s
72 5.824066 3 N s 226 -5.192329 10 H s
14 -5.110222 1 C s 189 -4.419675 7 N px
Vector 66 Occ=0.000000D+00 E= 4.020379D-01
MO Center= -4.9D-01, 9.4D-01, 4.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.968928 5 O s 43 -9.032036 2 O s
74 -6.756770 3 N py 188 -6.514977 7 N s
161 -4.571505 6 N py 132 -4.097546 5 O py
190 -3.361467 7 N py 97 -3.263553 4 C s
160 3.038979 6 N px 45 -2.967944 2 O py
Vector 67 Occ=0.000000D+00 E= 4.629768D-01
MO Center= -4.1D-01, 8.6D-03, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 4.741783 9 H s 101 3.751102 4 C s
130 -3.264103 5 O s 159 -3.032160 6 N s
188 3.043120 7 N s 12 -2.817385 1 C py
226 2.822904 10 H s 69 2.651978 3 N px
99 2.605377 4 C py 68 2.588650 3 N s
Vector 68 Occ=0.000000D+00 E= 5.049811D-01
MO Center= -2.9D-02, 3.0D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.921676 6 N s 188 -16.868601 7 N s
10 11.877976 1 C s 97 -11.834933 4 C s
101 -9.268110 4 C s 14 8.403469 1 C s
190 -7.188038 7 N py 130 5.004243 5 O s
161 -4.974827 6 N py 226 -4.689250 10 H s
Vector 69 Occ=0.000000D+00 E= 5.165983D-01
MO Center= -8.2D-01, -1.7D+00, 4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.746275 1 C s 10 4.588633 1 C s
206 -4.223324 8 H s 159 3.487796 6 N s
73 -3.154614 3 N px 97 3.009275 4 C s
72 -2.235313 3 N s 16 2.192037 1 C py
101 -2.168836 4 C s 45 -1.965179 2 O py
Vector 70 Occ=0.000000D+00 E= 5.375613D-01
MO Center= -1.0D-02, -1.3D-01, 6.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.545226 4 C s 11 3.417844 1 C px
159 -2.798516 6 N s 184 -2.296266 7 N s
93 -1.804727 4 C s 43 1.625870 2 O s
74 -1.563580 3 N py 101 1.563175 4 C s
185 1.396021 7 N px 188 -1.296309 7 N s
Vector 71 Occ=0.000000D+00 E= 5.400025D-01
MO Center= -5.8D-02, -4.5D-01, -2.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.035617 1 C s 97 11.656171 4 C s
72 -8.798900 3 N s 101 5.507871 4 C s
188 -4.877449 7 N s 6 -4.746426 1 C s
14 4.720711 1 C s 43 -3.621884 2 O s
184 -3.225207 7 N s 68 -3.028580 3 N s
Vector 72 Occ=0.000000D+00 E= 5.838124D-01
MO Center= -3.3D-01, 1.3D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.973813 1 C s 72 -5.492486 3 N s
14 5.380090 1 C s 97 5.195686 4 C s
188 -5.163257 7 N s 68 -3.333317 3 N s
12 3.074229 1 C py 73 -2.910241 3 N px
99 -2.822563 4 C py 160 2.781115 6 N px
Vector 73 Occ=0.000000D+00 E= 5.924031D-01
MO Center= -2.5D-01, -8.7D-01, 7.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.831483 6 N s 206 3.160875 8 H s
11 3.100131 1 C px 97 -3.098670 4 C s
188 -3.089629 7 N s 68 2.952288 3 N s
184 -2.762624 7 N s 155 2.735805 6 N s
98 -2.484359 4 C px 72 2.414803 3 N s
Vector 74 Occ=0.000000D+00 E= 6.071423D-01
MO Center= 6.0D-01, -7.0D-02, -1.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.804798 7 N s 97 9.388555 4 C s
159 -8.711338 6 N s 101 7.421783 4 C s
14 -6.327010 1 C s 72 5.898072 3 N s
226 -5.012191 10 H s 68 4.871672 3 N s
190 4.889888 7 N py 16 -4.734756 1 C py
Vector 75 Occ=0.000000D+00 E= 6.282530D-01
MO Center= -5.9D-02, -1.4D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.859346 4 C s 159 -10.871597 6 N s
72 -8.377017 3 N s 99 -7.518517 4 C py
188 7.235534 7 N s 68 -6.417278 3 N s
155 -5.114143 6 N s 43 4.384402 2 O s
10 -3.450584 1 C s 126 3.376079 5 O s
Vector 76 Occ=0.000000D+00 E= 6.481126D-01
MO Center= 2.4D-02, 1.5D-01, 5.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.541312 1 C s 97 -6.426648 4 C s
188 -6.238434 7 N s 14 4.571671 1 C s
226 4.494007 10 H s 160 -3.944908 6 N px
6 -3.101658 1 C s 161 -2.649810 6 N py
189 2.655264 7 N px 216 -2.367304 9 H s
Vector 77 Occ=0.000000D+00 E= 6.608620D-01
MO Center= -1.8D-01, 6.1D-01, 5.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.518688 3 N s 159 -6.982829 6 N s
97 6.936814 4 C s 216 -6.584068 9 H s
73 -5.017196 3 N px 102 4.936904 4 C px
161 -4.619019 6 N py 226 4.067330 10 H s
98 3.951174 4 C px 101 3.893657 4 C s
Vector 78 Occ=0.000000D+00 E= 6.717994D-01
MO Center= -8.8D-02, -4.3D-01, -7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.155354 4 C s 72 7.836163 3 N s
11 5.237000 1 C px 184 -4.750161 7 N s
10 -3.799967 1 C s 130 3.750216 5 O s
188 -3.263150 7 N s 101 -3.165172 4 C s
68 -2.880558 3 N s 14 -2.859823 1 C s
Vector 79 Occ=0.000000D+00 E= 6.829755D-01
MO Center= -2.0D-01, -3.0D-01, 3.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.589013 1 C s 72 -4.278467 3 N s
10 3.829178 1 C s 99 -2.357426 4 C py
184 2.280583 7 N s 69 -1.840128 3 N px
73 -1.766586 3 N px 216 -1.626580 9 H s
6 -1.607558 1 C s 98 -1.614463 4 C px
Vector 80 Occ=0.000000D+00 E= 7.171116D-01
MO Center= -3.3D-01, 4.8D-01, 3.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.648611 4 C s 98 -3.754212 4 C px
73 -3.247195 3 N px 72 -3.168244 3 N s
68 -2.842145 3 N s 188 2.691840 7 N s
43 -2.468092 2 O s 216 -2.361283 9 H s
10 2.255987 1 C s 184 2.233804 7 N s
Vector 81 Occ=0.000000D+00 E= 7.175350D-01
MO Center= -2.2D-01, 2.6D-01, -3.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.470317 3 N s 12 -4.897131 1 C py
101 -4.055047 4 C s 155 -3.693874 6 N s
69 3.054371 3 N px 73 2.223864 3 N px
39 -2.206428 2 O s 130 -2.089626 5 O s
216 2.001953 9 H s 97 1.965988 4 C s
Vector 82 Occ=0.000000D+00 E= 7.283692D-01
MO Center= -4.1D-01, 7.0D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.555725 3 N s 97 -7.124306 4 C s
98 5.351046 4 C px 10 -5.084709 1 C s
101 -4.946984 4 C s 130 3.826391 5 O s
155 -3.638989 6 N s 43 3.029011 2 O s
160 2.598360 6 N px 159 -2.530257 6 N s
Vector 83 Occ=0.000000D+00 E= 7.522411D-01
MO Center= -1.1D-01, -1.9D-01, 3.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.595345 1 C s 101 -9.198284 4 C s
43 -6.790729 2 O s 12 -6.574918 1 C py
99 -6.007387 4 C py 130 4.721319 5 O s
159 4.584756 6 N s 184 4.265712 7 N s
68 3.525912 3 N s 70 -3.489040 3 N py
Vector 84 Occ=0.000000D+00 E= 7.593928D-01
MO Center= 4.2D-01, -4.4D-01, 1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.046717 3 N s 188 -6.238019 7 N s
155 5.884132 6 N s 184 5.039666 7 N s
159 -4.911468 6 N s 72 3.461815 3 N s
73 2.526928 3 N px 99 2.504872 4 C py
11 2.477129 1 C px 39 2.474504 2 O s
Vector 85 Occ=0.000000D+00 E= 7.690812D-01
MO Center= -1.7D-02, 5.4D-01, -4.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.564089 3 N s 155 -2.463312 6 N s
73 -1.651692 3 N px 12 -1.487196 1 C py
216 -1.411378 9 H s 160 -1.297082 6 N px
97 1.002722 4 C s 43 -0.944047 2 O s
98 0.919710 4 C px 226 0.917802 10 H s
Vector 86 Occ=0.000000D+00 E= 7.947033D-01
MO Center= 1.0D+00, 1.1D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.612070 6 N s 97 -6.893668 4 C s
160 -4.801726 6 N px 161 -4.171643 6 N py
188 -4.067111 7 N s 101 -4.042321 4 C s
226 3.967013 10 H s 155 -3.895879 6 N s
156 -2.520564 6 N px 184 2.426161 7 N s
Vector 87 Occ=0.000000D+00 E= 8.195305D-01
MO Center= -3.4D-01, -1.9D-02, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.881517 3 N s 72 -7.379119 3 N s
184 -5.307034 7 N s 97 -4.688121 4 C s
160 -4.691083 6 N px 226 4.235929 10 H s
64 -4.071518 3 N s 155 -3.828263 6 N s
10 -3.618863 1 C s 73 -3.549151 3 N px
Vector 88 Occ=0.000000D+00 E= 8.256532D-01
MO Center= -3.1D-02, -2.0D-01, -7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.405295 4 C s 68 4.229131 3 N s
10 -2.665739 1 C s 39 2.167791 2 O s
155 -1.692623 6 N s 98 1.630079 4 C px
14 -1.504177 1 C s 226 1.298318 10 H s
130 1.266932 5 O s 161 -1.175629 6 N py
Vector 89 Occ=0.000000D+00 E= 8.346371D-01
MO Center= 3.1D-01, -6.7D-02, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.207452 1 C s 159 8.287058 6 N s
155 -6.950007 6 N s 72 -5.890472 3 N s
184 -5.877729 7 N s 160 -5.800739 6 N px
73 -5.184541 3 N px 14 4.823406 1 C s
188 -4.197355 7 N s 101 -3.762581 4 C s
Vector 90 Occ=0.000000D+00 E= 8.532470D-01
MO Center= 9.3D-01, -6.5D-01, 2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.436736 7 N s 159 16.788554 6 N s
14 8.668099 1 C s 101 -7.801364 4 C s
97 -6.113498 4 C s 161 -4.118438 6 N py
10 3.287543 1 C s 160 -2.981742 6 N px
103 2.689730 4 C py 11 2.471245 1 C px
Vector 91 Occ=0.000000D+00 E= 8.669541D-01
MO Center= 5.6D-01, -1.1D-01, -1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.932249 6 N s 188 -10.855750 7 N s
101 -5.321356 4 C s 14 3.794638 1 C s
97 -3.563577 4 C s 184 3.017828 7 N s
161 -2.846010 6 N py 160 -2.364267 6 N px
16 2.290798 1 C py 43 2.108089 2 O s
Vector 92 Occ=0.000000D+00 E= 8.856927D-01
MO Center= 4.3D-01, -2.7D-01, 2.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.137940 6 N s 97 -9.013278 4 C s
184 -5.825247 7 N s 159 -5.072448 6 N s
130 3.845252 5 O s 14 -3.455002 1 C s
186 -3.274797 7 N py 156 -3.055062 6 N px
74 -2.795378 3 N py 101 2.804840 4 C s
Vector 93 Occ=0.000000D+00 E= 9.156535D-01
MO Center= 4.9D-01, -6.1D-01, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.568920 7 N s 159 -11.060395 6 N s
184 -9.803645 7 N s 155 9.665177 6 N s
101 6.499441 4 C s 190 4.797833 7 N py
14 -4.590474 1 C s 10 3.897728 1 C s
16 -3.707553 1 C py 161 2.950603 6 N py
Vector 94 Occ=0.000000D+00 E= 9.360174D-01
MO Center= 9.5D-02, -3.6D-01, -5.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.523216 7 N s 159 -9.039699 6 N s
11 -4.186908 1 C px 39 3.817598 2 O s
101 3.650284 4 C s 14 -3.450136 1 C s
98 3.445155 4 C px 157 -3.437627 6 N py
185 -3.312974 7 N px 99 3.046833 4 C py
Vector 95 Occ=0.000000D+00 E= 9.486703D-01
MO Center= 1.0D-02, -3.5D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.206157 7 N s 188 -10.785343 7 N s
159 9.797644 6 N s 155 -7.851269 6 N s
14 6.837728 1 C s 101 -6.501685 4 C s
10 -6.265887 1 C s 11 -4.157751 1 C px
12 -4.136363 1 C py 68 3.900700 3 N s
Vector 96 Occ=0.000000D+00 E= 9.870750D-01
MO Center= -3.8D-02, -8.2D-01, -4.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.225443 1 C s 43 -8.509738 2 O s
159 7.732667 6 N s 68 -6.636522 3 N s
155 -6.462833 6 N s 99 -5.571655 4 C py
188 -5.486802 7 N s 97 5.397321 4 C s
130 3.833348 5 O s 190 -3.499924 7 N py
Vector 97 Occ=0.000000D+00 E= 1.001240D+00
MO Center= -1.6D-01, 1.4D-01, -6.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.650003 7 N s 184 -4.396455 7 N s
159 -4.304825 6 N s 155 4.081363 6 N s
101 2.878930 4 C s 39 2.681455 2 O s
130 -2.650858 5 O s 69 2.222864 3 N px
14 -1.976959 1 C s 99 1.934983 4 C py
Vector 98 Occ=0.000000D+00 E= 1.029410D+00
MO Center= 1.0D-02, -2.7D-03, -6.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.518204 4 C s 99 -6.171323 4 C py
188 -5.719068 7 N s 68 -5.323556 3 N s
155 -4.405222 6 N s 130 4.037323 5 O s
69 -3.134032 3 N px 160 2.980559 6 N px
126 2.941756 5 O s 10 2.920761 1 C s
Vector 99 Occ=0.000000D+00 E= 1.045893D+00
MO Center= -3.4D-01, -2.4D-01, -5.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.005664 3 N px 155 3.753182 6 N s
39 2.926886 2 O s 72 2.867645 3 N s
215 2.754139 9 H s 184 2.665263 7 N s
97 -2.433407 4 C s 188 -2.344636 7 N s
27 -2.221111 1 C dyy 41 1.974591 2 O py
Vector 100 Occ=0.000000D+00 E= 1.075204D+00
MO Center= -7.7D-02, 9.4D-01, 2.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.702613 4 C py 130 -6.034713 5 O s
68 5.722114 3 N s 69 4.378143 3 N px
126 -3.155083 5 O s 128 3.022950 5 O py
159 2.804531 6 N s 103 2.562054 4 C py
155 2.230198 6 N s 101 -2.143411 4 C s
Vector 101 Occ=0.000000D+00 E= 1.092681D+00
MO Center= -2.7D-02, 1.4D-01, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.078865 2 O s 10 -3.256729 1 C s
97 -2.993988 4 C s 159 -2.489771 6 N s
155 2.329633 6 N s 156 2.209707 6 N px
225 -1.800289 10 H s 101 -1.710238 4 C s
126 -1.711484 5 O s 72 1.669893 3 N s
Vector 102 Occ=0.000000D+00 E= 1.107346D+00
MO Center= 4.6D-02, -6.8D-02, -3.6D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.463437 7 N s 97 7.810238 4 C s
155 -7.412140 6 N s 11 -6.124067 1 C px
99 -6.016404 4 C py 156 5.470017 6 N px
159 -5.040316 6 N s 188 5.051752 7 N s
68 -4.995294 3 N s 10 -4.658848 1 C s
Vector 103 Occ=0.000000D+00 E= 1.119047D+00
MO Center= -3.9D-01, -9.2D-01, -3.2D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.514491 2 O s 101 -7.469169 4 C s
14 7.218075 1 C s 188 -6.820747 7 N s
16 5.878360 1 C py 68 -5.790551 3 N s
97 5.296170 4 C s 39 -3.666051 2 O s
159 3.662517 6 N s 126 -3.563789 5 O s
Vector 104 Occ=0.000000D+00 E= 1.166077D+00
MO Center= -7.2D-01, -3.7D-01, -5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.237349 2 O s 184 -4.180625 7 N s
14 3.940062 1 C s 159 3.741125 6 N s
101 -2.943234 4 C s 11 2.720007 1 C px
12 2.640778 1 C py 126 2.228704 5 O s
41 2.194937 2 O py 103 1.941183 4 C py
Vector 105 Occ=0.000000D+00 E= 1.175356D+00
MO Center= -5.2D-01, -2.1D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.159070 7 N s 10 -3.666044 1 C s
39 -3.001822 2 O s 159 -2.701231 6 N s
11 -2.511824 1 C px 69 2.253282 3 N px
72 2.015808 3 N s 205 1.828583 8 H s
12 -1.760710 1 C py 40 1.629194 2 O px
Vector 106 Occ=0.000000D+00 E= 1.189960D+00
MO Center= 1.8D-02, 1.6D-01, -1.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.390309 4 C s 68 7.748469 3 N s
159 5.163871 6 N s 188 -3.785151 7 N s
39 -3.743107 2 O s 12 -3.623768 1 C py
156 -3.023600 6 N px 101 -2.973300 4 C s
160 -2.978977 6 N px 99 2.612342 4 C py
Vector 107 Occ=0.000000D+00 E= 1.221212D+00
MO Center= -3.0D-01, 1.5D+00, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.851718 4 C s 10 -4.019324 1 C s
68 -3.207171 3 N s 184 2.930018 7 N s
99 -2.248592 4 C py 159 -1.882138 6 N s
188 1.715317 7 N s 129 1.652237 5 O pz
155 -1.385495 6 N s 11 -1.167201 1 C px
Vector 108 Occ=0.000000D+00 E= 1.235108D+00
MO Center= -1.4D-01, 1.2D+00, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.005815 1 C s 188 -6.443741 7 N s
14 4.849826 1 C s 39 -4.345193 2 O s
159 4.356593 6 N s 126 3.789950 5 O s
70 3.712631 3 N py 97 -3.668297 4 C s
101 -3.424352 4 C s 11 -2.440838 1 C px
Vector 109 Occ=0.000000D+00 E= 1.245398D+00
MO Center= -1.6D-02, -3.8D-01, -3.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.215291 1 C s 12 7.371210 1 C py
184 -6.620415 7 N s 68 -5.419417 3 N s
126 -4.829036 5 O s 72 -4.173566 3 N s
156 2.897243 6 N px 69 -2.878890 3 N px
99 2.551154 4 C py 29 -2.432701 1 C dzz
Vector 110 Occ=0.000000D+00 E= 1.271977D+00
MO Center= -1.1D-01, 3.1D-01, 5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.541573 4 C s 39 5.374595 2 O s
11 5.201515 1 C px 157 3.522532 6 N py
98 -3.400032 4 C px 155 3.349148 6 N s
184 -3.306014 7 N s 10 2.717924 1 C s
12 2.728859 1 C py 188 -2.632734 7 N s
Vector 111 Occ=0.000000D+00 E= 1.285020D+00
MO Center= -2.2D-01, 3.6D-01, -1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.460871 7 N s 11 -6.125101 1 C px
159 5.857825 6 N s 155 -5.446178 6 N s
126 4.970545 5 O s 39 -4.882915 2 O s
97 -4.705437 4 C s 70 4.598729 3 N py
12 -4.544558 1 C py 98 3.787505 4 C px
Vector 112 Occ=0.000000D+00 E= 1.306381D+00
MO Center= 2.1D-01, -1.1D-02, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.778101 4 C s 159 -6.486566 6 N s
157 -5.000083 6 N py 184 -4.903439 7 N s
188 4.905093 7 N s 39 -4.452565 2 O s
70 -4.241615 3 N py 12 -4.056851 1 C py
10 -3.303321 1 C s 190 2.107266 7 N py
Vector 113 Occ=0.000000D+00 E= 1.355719D+00
MO Center= 1.8D-01, -4.1D-01, 8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.437533 1 C s 159 7.898607 6 N s
184 7.640934 7 N s 126 7.195421 5 O s
12 -6.875214 1 C py 39 -6.415906 2 O s
157 5.833956 6 N py 188 -5.758356 7 N s
99 -5.373488 4 C py 14 3.833531 1 C s
Vector 114 Occ=0.000000D+00 E= 1.370604D+00
MO Center= -1.6D-02, -1.1D-01, -8.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.475367 1 C s 68 -5.268204 3 N s
184 4.304195 7 N s 97 -4.119823 4 C s
155 -3.725711 6 N s 188 -3.093249 7 N s
12 3.044759 1 C py 69 -2.982675 3 N px
99 -2.836351 4 C py 11 -2.777095 1 C px
Vector 115 Occ=0.000000D+00 E= 1.400044D+00
MO Center= -5.5D-01, -9.2D-01, 3.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.912447 4 C py 126 -6.245483 5 O s
68 4.020448 3 N s 155 3.549138 6 N s
156 -3.440801 6 N px 70 2.584932 3 N py
206 -2.465856 8 H s 130 -2.452052 5 O s
39 2.135970 2 O s 184 -2.033426 7 N s
Vector 116 Occ=0.000000D+00 E= 1.417972D+00
MO Center= -2.4D-01, -2.2D-02, -2.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.034091 4 C s 68 7.499349 3 N s
99 5.861895 4 C py 159 -5.588779 6 N s
184 -4.546142 7 N s 155 4.244082 6 N s
126 -4.040592 5 O s 130 -4.056604 5 O s
101 3.870997 4 C s 93 -3.508091 4 C s
Vector 117 Occ=0.000000D+00 E= 1.441491D+00
MO Center= -7.6D-02, 3.6D-01, -2.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.698072 1 C s 126 -8.355261 5 O s
99 7.628912 4 C py 97 6.799244 4 C s
155 4.864518 6 N s 39 4.247819 2 O s
130 -3.957633 5 O s 226 -3.839172 10 H s
12 3.426856 1 C py 216 3.359776 9 H s
Vector 118 Occ=0.000000D+00 E= 1.456727D+00
MO Center= -1.0D-01, -1.3D-01, -7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.283913 1 C s 98 5.843680 4 C px
155 -4.574751 6 N s 159 -4.012478 6 N s
39 3.355852 2 O s 156 3.274342 6 N px
6 -3.110817 1 C s 126 2.965536 5 O s
27 -2.902637 1 C dyy 24 -2.279704 1 C dxx
Vector 119 Occ=0.000000D+00 E= 1.479868D+00
MO Center= -7.1D-01, -1.7D-01, -1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.402253 5 O s 10 -7.605315 1 C s
99 -5.980481 4 C py 159 -5.223587 6 N s
188 4.257544 7 N s 216 3.454727 9 H s
98 3.264023 4 C px 128 -2.646198 5 O py
6 2.429030 1 C s 73 2.278359 3 N px
Vector 120 Occ=0.000000D+00 E= 1.516278D+00
MO Center= 1.5D-01, 6.9D-01, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.571741 4 C s 184 7.212661 7 N s
126 6.143959 5 O s 99 -4.750414 4 C py
155 -4.298748 6 N s 157 3.993017 6 N py
93 -3.577401 4 C s 12 -3.537847 1 C py
114 -3.493137 4 C dyy 72 -3.288813 3 N s
Vector 121 Occ=0.000000D+00 E= 1.551026D+00
MO Center= -7.5D-02, 9.9D-01, 2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.145380 4 C s 10 9.020014 1 C s
72 -8.541972 3 N s 68 -6.066222 3 N s
101 5.746611 4 C s 93 -5.481956 4 C s
126 5.211360 5 O s 111 -4.941653 4 C dxx
159 -4.695416 6 N s 99 -3.768698 4 C py
Vector 122 Occ=0.000000D+00 E= 1.568837D+00
MO Center= 8.3D-02, -2.3D-01, 1.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.039891 4 C s 68 -10.545507 3 N s
99 -9.157644 4 C py 69 -7.393204 3 N px
156 6.386276 6 N px 10 6.035586 1 C s
72 -5.224566 3 N s 188 5.102728 7 N s
155 -4.904063 6 N s 159 -4.485108 6 N s
Vector 123 Occ=0.000000D+00 E= 1.590548D+00
MO Center= 2.2D-01, 7.6D-02, 1.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.027658 4 C s 126 6.476458 5 O s
10 -6.286194 1 C s 14 -5.546543 1 C s
159 -5.071862 6 N s 188 4.955704 7 N s
101 4.752387 4 C s 70 4.522789 3 N py
99 -4.380921 4 C py 157 4.307660 6 N py
Vector 124 Occ=0.000000D+00 E= 1.608077D+00
MO Center= 2.7D-01, -1.3D-01, -5.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.168930 6 N s 156 -7.295997 6 N px
97 -6.281103 4 C s 99 4.892107 4 C py
98 -4.202016 4 C px 225 3.498418 10 H s
159 3.465907 6 N s 188 -3.026782 7 N s
151 -2.819357 6 N s 160 -2.717438 6 N px
Vector 125 Occ=0.000000D+00 E= 1.617710D+00
MO Center= -2.9D-02, 2.3D-01, 3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.167673 1 C s 126 -3.099726 5 O s
159 2.946007 6 N s 99 2.830444 4 C py
184 -2.792307 7 N s 188 -2.419113 7 N s
39 2.353400 2 O s 157 -1.861692 6 N py
69 1.630902 3 N px 14 1.593401 1 C s
Vector 126 Occ=0.000000D+00 E= 1.652091D+00
MO Center= -1.1D-01, 3.5D-02, 3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.148898 3 N s 155 -4.277841 6 N s
69 4.179869 3 N px 184 -3.108148 7 N s
215 2.958198 9 H s 10 -2.335438 1 C s
156 2.310879 6 N px 64 -2.079121 3 N s
98 2.043645 4 C px 72 1.832483 3 N s
Vector 127 Occ=0.000000D+00 E= 1.726510D+00
MO Center= 4.1D-01, 2.4D-01, 4.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.981982 7 N s 68 3.814789 3 N s
155 3.058429 6 N s 12 -2.617572 1 C py
156 -2.314819 6 N px 69 2.030409 3 N px
11 -1.694367 1 C px 93 -1.611883 4 C s
188 1.493030 7 N s 10 -1.355233 1 C s
Vector 128 Occ=0.000000D+00 E= 1.734526D+00
MO Center= 4.4D-02, 9.4D-01, -1.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.995915 3 N s 12 -4.846651 1 C py
10 -4.412700 1 C s 69 4.429222 3 N px
184 3.797163 7 N s 72 2.801325 3 N s
155 2.597297 6 N s 156 -2.395189 6 N px
215 2.212325 9 H s 97 -1.899181 4 C s
Vector 129 Occ=0.000000D+00 E= 1.809900D+00
MO Center= 8.1D-02, -6.3D-02, 5.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.644132 3 N s 97 -6.734802 4 C s
184 4.698335 7 N s 10 -4.419026 1 C s
155 2.793362 6 N s 69 2.753736 3 N px
185 -2.202678 7 N px 157 2.134772 6 N py
99 1.973607 4 C py 6 -1.884921 1 C s
Vector 130 Occ=0.000000D+00 E= 1.846830D+00
MO Center= -3.1D-01, -1.5D-01, -2.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.299098 6 N s 70 3.007468 3 N py
97 2.881681 4 C s 98 2.808509 4 C px
101 2.401796 4 C s 155 -2.383019 6 N s
83 2.204930 3 N dxy 14 -1.951437 1 C s
114 -1.857695 4 C dyy 6 1.540904 1 C s
Vector 131 Occ=0.000000D+00 E= 1.877702D+00
MO Center= 1.3D-01, -6.2D-02, -2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.907631 7 N s 10 -7.652951 1 C s
11 -4.902214 1 C px 14 -4.699791 1 C s
101 4.245520 4 C s 185 -4.180756 7 N px
159 -3.767473 6 N s 188 3.369462 7 N s
69 2.926663 3 N px 70 2.934597 3 N py
Vector 132 Occ=0.000000D+00 E= 1.930040D+00
MO Center= 3.8D-01, -2.9D-01, 8.5D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.181951 7 N s 155 -10.478133 6 N s
186 5.560864 7 N py 157 4.916696 6 N py
159 4.833298 6 N s 68 -4.803936 3 N s
188 -4.712658 7 N s 10 -4.258532 1 C s
97 3.833547 4 C s 12 -3.621941 1 C py
Vector 133 Occ=0.000000D+00 E= 1.956802D+00
MO Center= 1.5D-01, -2.8D-02, -5.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.055787 3 N s 184 7.576461 7 N s
12 -3.437753 1 C py 155 3.208287 6 N s
27 -3.034572 1 C dyy 186 2.825032 7 N py
188 -2.735424 7 N s 87 -2.459615 3 N dzz
6 -2.185186 1 C s 215 -2.180176 9 H s
Vector 134 Occ=0.000000D+00 E= 1.995141D+00
MO Center= 1.2D-01, -4.9D-01, 5.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.589848 6 N s 159 -7.344871 6 N s
188 4.736188 7 N s 11 -2.131245 1 C px
10 -2.119375 1 C s 101 2.126388 4 C s
225 -2.051845 10 H s 184 1.963769 7 N s
185 -1.957682 7 N px 186 -1.927107 7 N py
Vector 135 Occ=0.000000D+00 E= 2.003225D+00
MO Center= 1.2D-01, 1.2D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.605974 7 N s 68 -3.966173 3 N s
155 -3.778500 6 N s 11 -3.267461 1 C px
185 -3.228854 7 N px 156 2.727096 6 N px
159 -2.564305 6 N s 188 2.267670 7 N s
97 2.114247 4 C s 98 1.889819 4 C px
Vector 136 Occ=0.000000D+00 E= 2.024949D+00
MO Center= 3.2D-01, 3.1D-01, 3.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.093855 6 N s 159 -9.034435 6 N s
68 -8.307798 3 N s 184 -7.682600 7 N s
188 4.446358 7 N s 101 3.938618 4 C s
225 -3.723648 10 H s 160 3.562161 6 N px
14 -3.161804 1 C s 161 3.124371 6 N py
Vector 137 Occ=0.000000D+00 E= 2.054467D+00
MO Center= -2.6D-01, -8.6D-01, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.268052 3 N s 184 -5.145384 7 N s
159 4.445137 6 N s 11 3.919493 1 C px
188 -3.654939 7 N s 97 -3.534970 4 C s
185 2.353964 7 N px 215 -2.265554 9 H s
156 -2.185224 6 N px 28 -1.696594 1 C dyz
Vector 138 Occ=0.000000D+00 E= 2.132206D+00
MO Center= 3.9D-01, 1.8D-01, 4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.329188 7 N s 68 4.283977 3 N s
159 -3.828208 6 N s 114 -3.481045 4 C dyy
10 -3.455304 1 C s 186 -2.880728 7 N py
172 2.475737 6 N dyy 99 2.328879 4 C py
190 2.268925 7 N py 185 -2.241340 7 N px
Vector 139 Occ=0.000000D+00 E= 2.143604D+00
MO Center= 9.1D-02, 2.7D-01, -6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.507123 7 N s 215 5.528115 9 H s
225 5.237184 10 H s 114 5.014495 4 C dyy
159 4.918012 6 N s 126 -4.110364 5 O s
82 -3.967380 3 N dxx 188 -3.469259 7 N s
101 -3.174422 4 C s 93 2.832387 4 C s
Vector 140 Occ=0.000000D+00 E= 2.207192D+00
MO Center= -5.4D-02, -5.9D-02, -9.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.001677 7 N s 184 5.797770 7 N s
68 -5.129757 3 N s 39 4.373547 2 O s
205 -3.724913 8 H s 159 2.403987 6 N s
10 2.376443 1 C s 72 2.344300 3 N s
25 2.215328 1 C dxy 42 2.226278 2 O pz
Vector 141 Occ=0.000000D+00 E= 2.227879D+00
MO Center= 2.1D-01, 1.3D-01, 2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.815000 7 N s 188 -8.705079 7 N s
68 -4.858344 3 N s 159 4.713533 6 N s
155 -4.577970 6 N s 14 3.762509 1 C s
101 -3.661194 4 C s 25 3.173238 1 C dxy
180 -2.896208 7 N s 64 2.631088 3 N s
Vector 142 Occ=0.000000D+00 E= 2.266352D+00
MO Center= 8.2D-02, -3.9D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.700109 2 O s 155 3.315276 6 N s
188 -3.092550 7 N s 205 -2.728174 8 H s
12 2.538032 1 C py 25 -2.479047 1 C dxy
112 2.138894 4 C dxy 215 -2.027930 9 H s
157 -1.775281 6 N py 68 1.765910 3 N s
Vector 143 Occ=0.000000D+00 E= 2.276233D+00
MO Center= -2.5D-01, -9.2D-01, -1.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.230691 7 N s 188 -5.525144 7 N s
39 -4.944666 2 O s 205 4.965262 8 H s
155 -3.965846 6 N s 14 3.407673 1 C s
159 3.258470 6 N s 10 -2.882245 1 C s
101 -2.867139 4 C s 215 -2.834924 9 H s
Vector 144 Occ=0.000000D+00 E= 2.289228D+00
MO Center= 3.8D-02, -4.9D-01, 2.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.825039 6 N s 205 3.737091 8 H s
159 -2.906530 6 N s 39 -2.780780 2 O s
27 2.750271 1 C dyy 10 -2.706467 1 C s
114 -2.443636 4 C dyy 70 -2.159899 3 N py
225 -2.145793 10 H s 42 -2.103893 2 O pz
Vector 145 Occ=0.000000D+00 E= 2.371456D+00
MO Center= 1.3D-01, -9.8D-03, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.166413 6 N s 39 -5.306262 2 O s
188 -5.080129 7 N s 155 -4.397166 6 N s
225 -4.288515 10 H s 215 4.165993 9 H s
72 -3.687048 3 N s 169 3.440514 6 N dxx
112 3.348533 4 C dxy 184 3.264712 7 N s
Vector 146 Occ=0.000000D+00 E= 2.467658D+00
MO Center= -2.0D-01, -8.3D-01, 6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.744240 2 O s 12 5.718408 1 C py
225 -4.983576 10 H s 41 3.453677 2 O py
156 3.345545 6 N px 169 2.590248 6 N dxx
11 2.354598 1 C px 27 -2.314817 1 C dyy
151 2.160489 6 N s 6 -2.111068 1 C s
Vector 147 Occ=0.000000D+00 E= 2.603356D+00
MO Center= -2.3D-01, -9.4D-01, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.307085 1 C dxy 188 2.412939 7 N s
159 -2.262779 6 N s 14 -2.172902 1 C s
12 -1.987320 1 C py 101 1.951880 4 C s
99 -1.927313 4 C py 41 -1.795611 2 O py
205 -1.610666 8 H s 199 1.553581 7 N dxy
Vector 148 Occ=0.000000D+00 E= 2.665521D+00
MO Center= -4.6D-02, 9.2D-01, -4.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.103358 4 C dxy 188 2.968567 7 N s
39 -2.924516 2 O s 159 -2.813135 6 N s
25 2.764836 1 C dxy 101 2.734439 4 C s
14 -2.575194 1 C s 126 2.508009 5 O s
12 -2.023530 1 C py 41 -1.879624 2 O py
Vector 149 Occ=0.000000D+00 E= 2.703501D+00
MO Center= -3.6D-01, 1.1D+00, -9.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.938973 5 O s 99 -6.144254 4 C py
128 -5.138956 5 O py 39 -5.095013 2 O s
155 -4.123482 6 N s 93 -3.928327 4 C s
114 -3.864723 4 C dyy 12 -3.779950 1 C py
184 3.788759 7 N s 97 -2.675414 4 C s
Vector 150 Occ=0.000000D+00 E= 2.757235D+00
MO Center= -6.7D-01, -7.2D-01, 1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.624774 5 O s 99 -4.263658 4 C py
184 4.252169 7 N s 128 -3.353746 5 O py
10 -2.799657 1 C s 12 -2.796088 1 C py
93 -2.741446 4 C s 155 -2.133369 6 N s
157 2.036618 6 N py 72 1.966067 3 N s
Vector 151 Occ=0.000000D+00 E= 2.900577D+00
MO Center= -1.1D-01, 4.0D-01, -1.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.576545 3 N px 96 1.505453 4 C pz
10 -1.298673 1 C s 215 1.241356 9 H s
9 1.075600 1 C pz 92 -1.051495 4 C pz
73 1.015826 3 N px 97 -1.002808 4 C s
159 -0.955927 6 N s 216 0.950983 9 H s
Vector 152 Occ=0.000000D+00 E= 2.946052D+00
MO Center= -1.7D-01, -2.5D-01, -4.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.541628 5 O s 9 1.485026 1 C pz
39 1.299509 2 O s 96 -1.185212 4 C pz
14 1.072672 1 C s 184 -1.058482 7 N s
5 -0.988378 1 C pz 11 0.981426 1 C px
205 0.900589 8 H s 156 0.892332 6 N px
Vector 153 Occ=0.000000D+00 E= 3.060693D+00
MO Center= -3.4D-01, 2.8D-01, -2.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.169265 9 H s 225 -4.162759 10 H s
69 3.775428 3 N px 156 3.694053 6 N px
159 -3.416826 6 N s 188 2.648032 7 N s
184 2.527326 7 N s 39 2.340144 2 O s
97 1.850864 4 C s 72 1.772351 3 N s
Vector 154 Occ=0.000000D+00 E= 3.177293D+00
MO Center= -1.7D-01, 2.6D-01, -7.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.208900 5 O s 39 5.516391 2 O s
184 -3.952058 7 N s 43 -3.211299 2 O s
10 2.470891 1 C s 159 2.389214 6 N s
130 -2.173176 5 O s 225 1.733646 10 H s
58 -1.556034 2 O dzz 140 -1.523817 5 O dxx
Vector 155 Occ=0.000000D+00 E= 3.233627D+00
MO Center= -1.8D-01, 1.6D+00, -1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.469635 5 O s 184 6.057334 7 N s
99 -5.430348 4 C py 155 -4.834031 6 N s
39 -4.197799 2 O s 157 3.041681 6 N py
156 2.796055 6 N px 143 -2.634956 5 O dyy
145 -2.637231 5 O dzz 122 -2.475744 5 O s
Vector 156 Occ=0.000000D+00 E= 3.258315D+00
MO Center= -3.5D-01, -8.7D-01, -9.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.806458 2 O s 126 -4.546180 5 O s
43 -2.783292 2 O s 12 2.615046 1 C py
101 2.071917 4 C s 58 -2.043461 2 O dzz
53 -1.814386 2 O dxx 114 1.821058 4 C dyy
69 -1.693752 3 N px 56 -1.656443 2 O dyy
Vector 157 Occ=0.000000D+00 E= 3.287510D+00
MO Center= -7.0D-02, -1.4D-01, -3.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.670833 2 O s 159 -1.834898 6 N s
225 -1.642639 10 H s 101 1.568419 4 C s
114 1.446406 4 C dyy 156 1.437912 6 N px
12 1.424490 1 C py 68 -1.413944 3 N s
188 1.414973 7 N s 69 -1.224787 3 N px
Vector 158 Occ=0.000000D+00 E= 3.315268D+00
MO Center= -1.9D-01, 2.4D-01, -2.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.429936 1 C s 39 2.253277 2 O s
107 1.357478 4 C dxz 184 -1.255974 7 N s
68 -1.077611 3 N s 12 1.060627 1 C py
113 -1.034441 4 C dxz 43 -1.014862 2 O s
20 0.846167 1 C dxz 101 0.793090 4 C s
Vector 159 Occ=0.000000D+00 E= 3.350159D+00
MO Center= -1.5D-01, 1.2D-01, -3.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.620175 6 N s 215 1.624918 9 H s
69 1.579020 3 N px 109 -1.259784 4 C dyz
22 1.145605 1 C dyz 28 -0.882724 1 C dyz
99 0.846094 4 C py 115 0.724575 4 C dyz
71 0.675151 3 N pz 11 -0.664087 1 C px
Vector 160 Occ=0.000000D+00 E= 3.390948D+00
MO Center= -2.5D-01, 5.6D-01, -2.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.290425 4 C s 68 -4.227621 3 N s
155 -2.465765 6 N s 99 -2.447709 4 C py
159 -1.461674 6 N s 116 -1.447757 4 C dzz
11 -1.347644 1 C px 43 -1.333390 2 O s
95 1.286857 4 C py 8 1.275617 1 C py
Vector 161 Occ=0.000000D+00 E= 3.441469D+00
MO Center= -7.9D-02, 1.6D-01, -3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.308084 6 N s 184 -4.440401 7 N s
68 3.152750 3 N s 99 2.868994 4 C py
126 -2.803708 5 O s 156 -2.662954 6 N px
25 2.528578 1 C dxy 98 -2.518626 4 C px
97 -2.455775 4 C s 11 2.266252 1 C px
Vector 162 Occ=0.000000D+00 E= 3.452217D+00
MO Center= -2.1D-01, -3.5D-01, -4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.117520 1 C s 184 -4.360074 7 N s
126 -2.615213 5 O s 12 2.366703 1 C py
11 2.123249 1 C px 99 2.052792 4 C py
155 1.744838 6 N s 188 -1.699405 7 N s
205 1.357954 8 H s 185 1.262811 7 N px
Vector 163 Occ=0.000000D+00 E= 3.487886D+00
MO Center= -1.9D-01, -1.2D-01, -1.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.720801 3 N s 112 -1.626693 4 C dxy
188 -1.531554 7 N s 22 -1.252267 1 C dyz
39 -1.228910 2 O s 98 1.224444 4 C px
28 1.101730 1 C dyz 155 -1.052412 6 N s
109 -1.026172 4 C dyz 115 0.920892 4 C dyz
Vector 164 Occ=0.000000D+00 E= 3.545677D+00
MO Center= 7.0D-02, 6.5D-01, -3.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.034912 3 N s 97 -2.699993 4 C s
70 2.616921 3 N py 184 2.603720 7 N s
94 2.325279 4 C px 155 -2.093751 6 N s
225 2.069119 10 H s 98 1.989708 4 C px
39 1.667972 2 O s 11 -1.458042 1 C px
Vector 165 Occ=0.000000D+00 E= 3.555044D+00
MO Center= -5.0D-02, -2.1D-01, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.618132 3 N s 10 4.371564 1 C s
72 -4.089569 3 N s 69 -3.802840 3 N px
159 2.617484 6 N s 215 -2.512639 9 H s
112 2.388971 4 C dxy 155 -2.230961 6 N s
12 2.193042 1 C py 25 -2.167494 1 C dxy
Vector 166 Occ=0.000000D+00 E= 3.574705D+00
MO Center= -1.9D-01, 2.0D-01, -1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.015465 4 C s 10 -3.268357 1 C s
70 -2.596960 3 N py 155 -2.586205 6 N s
68 2.568215 3 N s 188 2.239332 7 N s
12 -2.009525 1 C py 215 -1.677900 9 H s
99 -1.614302 4 C py 126 1.601980 5 O s
Vector 167 Occ=0.000000D+00 E= 3.652101D+00
MO Center= 2.0D-01, -6.4D-01, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.148193 2 O s 184 -4.506626 7 N s
155 3.084065 6 N s 159 2.529391 6 N s
7 2.382927 1 C px 185 2.353216 7 N px
188 -2.215417 7 N s 41 2.135610 2 O py
126 -2.008836 5 O s 8 1.963239 1 C py
Vector 168 Occ=0.000000D+00 E= 3.671922D+00
MO Center= -1.1D-01, 2.0D-01, -2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.292075 5 O s 10 -3.843853 1 C s
184 3.472243 7 N s 188 3.071428 7 N s
159 -2.453774 6 N s 155 -2.300301 6 N s
99 -2.154031 4 C py 95 -2.027881 4 C py
215 2.001746 9 H s 68 -1.915752 3 N s
Vector 169 Occ=0.000000D+00 E= 3.702076D+00
MO Center= 6.3D-01, 2.5D-01, -1.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.824959 2 O s 184 -2.474590 7 N s
68 -1.748194 3 N s 8 1.620633 1 C py
97 -1.443457 4 C s 155 1.330443 6 N s
112 1.226219 4 C dxy 25 -1.219383 1 C dxy
156 -1.107131 6 N px 159 1.088828 6 N s
Vector 170 Occ=0.000000D+00 E= 3.765058D+00
MO Center= -6.3D-01, -7.9D-01, 1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.651378 4 C s 126 1.931813 5 O s
155 -1.916984 6 N s 10 1.875789 1 C s
68 -1.799617 3 N s 99 -1.793737 4 C py
156 1.708263 6 N px 159 -1.149497 6 N s
225 -1.135808 10 H s 101 1.023574 4 C s
Vector 171 Occ=0.000000D+00 E= 3.779868D+00
MO Center= -6.0D-01, -1.4D+00, 3.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.782511 5 O s 159 -1.531308 6 N s
155 -1.268767 6 N s 99 -1.177282 4 C py
25 1.081854 1 C dxy 188 0.853690 7 N s
12 -0.816396 1 C py 128 -0.817428 5 O py
208 0.814361 8 H px 97 0.805254 4 C s
Vector 172 Occ=0.000000D+00 E= 3.870843D+00
MO Center= -4.1D-01, -2.5D-01, 2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.531143 3 N s 99 3.921793 4 C py
126 -3.481903 5 O s 155 3.236453 6 N s
69 2.853600 3 N px 97 -2.705538 4 C s
72 2.319420 3 N s 12 -2.028922 1 C py
10 -1.999671 1 C s 156 -1.974186 6 N px
Vector 173 Occ=0.000000D+00 E= 3.909084D+00
MO Center= 2.8D-01, 7.2D-01, 3.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.667793 4 C s 184 2.723392 7 N s
112 -1.910950 4 C dxy 157 1.870009 6 N py
226 -1.864910 10 H s 93 -1.733177 4 C s
111 -1.649163 4 C dxx 188 1.580440 7 N s
160 1.521020 6 N px 70 1.216313 3 N py
Vector 174 Occ=0.000000D+00 E= 3.938746D+00
MO Center= -4.7D-01, -1.6D+00, 3.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.020865 3 N s 155 2.719919 6 N s
126 -2.667105 5 O s 99 2.515000 4 C py
184 -2.071750 7 N s 97 -2.021165 4 C s
159 1.605493 6 N s 188 -1.549021 7 N s
11 1.356862 1 C px 69 1.315649 3 N px
Vector 175 Occ=0.000000D+00 E= 3.963916D+00
MO Center= 8.4D-01, -7.0D-02, 7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.459659 3 N px 68 1.072820 3 N s
216 1.058141 9 H s 159 -1.022774 6 N s
184 1.009387 7 N s 73 0.997334 3 N px
183 -0.952824 7 N pz 10 -0.933329 1 C s
179 0.740441 7 N pz 215 0.728789 9 H s
Vector 176 Occ=0.000000D+00 E= 4.049119D+00
MO Center= -2.6D-02, 9.3D-02, -1.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.883570 3 N s 39 -2.327078 2 O s
25 1.868269 1 C dxy 69 1.517857 3 N px
216 1.494847 9 H s 12 -1.468294 1 C py
226 -1.308737 10 H s 73 1.293532 3 N px
99 1.274879 4 C py 126 -0.958379 5 O s
Vector 177 Occ=0.000000D+00 E= 4.078440D+00
MO Center= -5.4D-01, -2.3D-01, -8.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.293590 1 C s 72 -1.510458 3 N s
69 -1.259197 3 N px 39 -1.062783 2 O s
157 1.063545 6 N py 67 -1.039207 3 N pz
68 -1.034861 3 N s 71 0.941543 3 N pz
159 0.861848 6 N s 25 0.834801 1 C dxy
Vector 178 Occ=0.000000D+00 E= 4.105321D+00
MO Center= 9.6D-01, 1.6D-01, 3.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.180366 6 N py 68 -1.046082 3 N s
154 -1.044545 6 N pz 158 0.964032 6 N pz
183 0.861714 7 N pz 25 0.831287 1 C dxy
150 0.797510 6 N pz 184 0.781225 7 N s
27 0.750367 1 C dyy 10 0.744354 1 C s
Vector 179 Occ=0.000000D+00 E= 4.140828D+00
MO Center= -4.7D-02, 3.1D-01, -2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.399037 3 N s 155 2.365832 6 N s
97 -2.344333 4 C s 98 -2.347865 4 C px
12 -2.322204 1 C py 69 2.066573 3 N px
99 2.057612 4 C py 159 2.054560 6 N s
126 -2.036465 5 O s 72 1.984747 3 N s
Vector 180 Occ=0.000000D+00 E= 4.194471D+00
MO Center= -9.9D-01, -1.1D+00, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.544234 3 N py 97 -2.333212 4 C s
99 1.844040 4 C py 157 -1.852240 6 N py
206 1.454354 8 H s 72 1.332279 3 N s
184 -1.289467 7 N s 188 -1.286197 7 N s
12 1.161091 1 C py 98 1.159827 4 C px
Vector 181 Occ=0.000000D+00 E= 4.215571D+00
MO Center= 4.7D-01, 1.3D-03, 5.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.622254 6 N s 68 2.985228 3 N s
27 -2.027466 1 C dyy 93 -2.008186 4 C s
156 -1.983018 6 N px 111 -1.955942 4 C dxx
101 1.827799 4 C s 184 1.829977 7 N s
69 1.721990 3 N px 226 1.714410 10 H s
Vector 182 Occ=0.000000D+00 E= 4.264988D+00
MO Center= -6.3D-01, -4.2D-01, 2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -2.437270 4 C dyy 68 2.408469 3 N s
99 2.354079 4 C py 155 2.297971 6 N s
156 -1.830057 6 N px 10 1.664045 1 C s
14 1.582237 1 C s 24 -1.588719 1 C dxx
95 1.572337 4 C py 97 -1.575603 4 C s
Vector 183 Occ=0.000000D+00 E= 4.311773D+00
MO Center= 5.9D-01, 4.8D-01, 7.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.197678 4 C s 68 -4.616984 3 N s
69 -3.408644 3 N px 156 3.147259 6 N px
155 -2.514550 6 N s 10 2.496708 1 C s
99 -2.231723 4 C py 114 2.161457 4 C dyy
112 -1.886779 4 C dxy 184 -1.784406 7 N s
Vector 184 Occ=0.000000D+00 E= 4.873266D+00
MO Center= 3.3D-01, -1.5D-02, 1.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.553441 7 N s 80 1.158808 3 N dyz
11 -1.122081 1 C px 6 -1.024567 1 C s
185 -1.022710 7 N px 97 1.011670 4 C s
167 0.963009 6 N dyz 7 -0.956706 1 C px
24 -0.888437 1 C dxx 27 -0.879535 1 C dyy
Vector 185 Occ=0.000000D+00 E= 4.903807D+00
MO Center= 1.1D+00, 1.2D-01, 3.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.295248 6 N dxz 171 -0.945188 6 N dxz
194 0.940151 7 N dxz 167 -0.889872 6 N dyz
196 0.757087 7 N dyz 200 -0.625636 7 N dxz
73 0.604512 3 N px 173 0.559598 6 N dyz
216 0.537804 9 H s 10 -0.463287 1 C s
Vector 186 Occ=0.000000D+00 E= 4.907903D+00
MO Center= 8.5D-01, -4.1D-01, 2.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.160866 7 N s 6 2.948137 1 C s
24 2.344811 1 C dxx 27 1.997556 1 C dyy
181 1.755771 7 N px 185 1.746480 7 N px
10 -1.593737 1 C s 39 -1.551510 2 O s
198 -1.434630 7 N dxx 7 1.400346 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950421D+00
MO Center= 4.2D-01, -4.1D-01, 4.8D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.851348 1 C s 97 -1.619601 4 C s
184 -1.540925 7 N s 6 -1.461730 1 C s
155 1.365742 6 N s 93 1.225112 4 C s
196 1.193700 7 N dyz 66 -1.159387 3 N py
83 -1.123118 3 N dxy 95 -0.973475 4 C py
Vector 188 Occ=0.000000D+00 E= 4.965255D+00
MO Center= 5.8D-01, -3.4D-01, -2.0D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.644906 1 C s 97 -1.900035 4 C s
155 1.673695 6 N s 184 -1.574435 7 N s
6 -1.180273 1 C s 194 1.002178 7 N dxz
66 -0.993104 3 N py 93 0.977669 4 C s
196 -0.924182 7 N dyz 95 -0.829165 4 C py
Vector 189 Occ=0.000000D+00 E= 5.012647D+00
MO Center= 2.0D-01, 3.8D-01, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.329663 3 N s 97 -1.299027 4 C s
80 1.221888 3 N dyz 167 -1.212252 6 N dyz
184 -1.213477 7 N s 70 1.156143 3 N py
86 -1.116961 3 N dyz 155 1.085003 6 N s
173 1.044939 6 N dyz 157 -0.968469 6 N py
Vector 190 Occ=0.000000D+00 E= 5.054100D+00
MO Center= -4.0D-01, 2.0D-02, -1.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.955855 7 N s 68 1.917695 3 N s
10 -1.422636 1 C s 78 1.370282 3 N dxz
69 1.361073 3 N px 84 -1.278348 3 N dxz
157 0.999853 6 N py 12 -0.968688 1 C py
186 0.794725 7 N py 27 -0.725609 1 C dyy
Vector 191 Occ=0.000000D+00 E= 5.074184D+00
MO Center= 4.7D-01, 7.3D-02, 8.4D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.219680 7 N s 68 1.796872 3 N s
97 -1.528746 4 C s 10 -1.383468 1 C s
165 1.046574 6 N dxz 171 -1.031649 6 N dxz
194 -0.983235 7 N dxz 157 0.963205 6 N py
200 0.964932 7 N dxz 225 -0.880544 10 H s
Vector 192 Occ=0.000000D+00 E= 5.088074D+00
MO Center= 1.5D-01, 4.1D-01, 2.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.262421 3 N s 188 -2.213918 7 N s
157 1.988078 6 N py 184 1.913631 7 N s
159 1.899053 6 N s 97 -1.814651 4 C s
186 1.633515 7 N py 155 -1.552320 6 N s
126 1.484093 5 O s 201 1.033696 7 N dyy
Vector 193 Occ=0.000000D+00 E= 5.112454D+00
MO Center= 1.7D-02, -7.2D-01, -4.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.101300 3 N s 10 -2.148732 1 C s
184 2.101550 7 N s 97 -1.910597 4 C s
155 1.624011 6 N s 185 -1.515216 7 N px
188 1.353211 7 N s 159 -1.106378 6 N s
215 -1.045445 9 H s 12 -0.962401 1 C py
Vector 194 Occ=0.000000D+00 E= 5.118379D+00
MO Center= -3.8D-01, -4.3D-02, -4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.255490 3 N s 69 1.866657 3 N px
215 1.806975 9 H s 82 -1.317556 3 N dxx
99 1.317605 4 C py 155 -1.321387 6 N s
184 -1.317898 7 N s 64 -1.277237 3 N s
6 -1.227139 1 C s 65 1.141518 3 N px
Vector 195 Occ=0.000000D+00 E= 5.139891D+00
MO Center= 5.8D-01, 1.3D-01, 1.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.590040 6 N s 170 -2.136230 6 N dxy
157 1.655840 6 N py 93 -1.503331 4 C s
126 1.468779 5 O s 14 -1.442937 1 C s
156 -1.424974 6 N px 98 -1.384446 4 C px
101 1.276441 4 C s 111 -1.247147 4 C dxx
Vector 196 Occ=0.000000D+00 E= 5.206531D+00
MO Center= -3.9D-01, 2.1D+00, -2.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.498575 5 O pz 121 -1.211235 5 O pz
129 -0.876347 5 O pz 10 0.791277 1 C s
84 -0.530837 3 N dxz 133 0.505740 5 O pz
43 -0.494801 2 O s 104 -0.469883 4 C pz
171 0.459827 6 N dxz 78 0.427705 3 N dxz
Vector 197 Occ=0.000000D+00 E= 5.230982D+00
MO Center= -2.6D-01, 1.7D-01, 3.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.715068 7 N s 83 -2.764253 3 N dxy
99 -2.165637 4 C py 126 1.858406 5 O s
170 -1.742436 6 N dxy 77 1.597734 3 N dxy
12 -1.500152 1 C py 157 1.329787 6 N py
199 -1.249867 7 N dxy 155 -1.112987 6 N s
Vector 198 Occ=0.000000D+00 E= 5.275814D+00
MO Center= 8.7D-01, -1.3D-01, 2.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.907905 6 N s 184 -5.779240 7 N s
159 -2.678472 6 N s 186 -2.511585 7 N py
12 2.196424 1 C py 39 2.110275 2 O s
188 1.780370 7 N s 199 1.766545 7 N dxy
190 1.358357 7 N py 193 -1.342635 7 N dxy
Vector 199 Occ=0.000000D+00 E= 5.304398D+00
MO Center= 9.3D-01, 1.9D-01, 3.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.451049 6 N s 184 -2.344485 7 N s
99 2.003333 4 C py 186 -1.496437 7 N py
156 -1.330252 6 N px 101 1.228317 4 C s
130 -1.225559 5 O s 126 -1.181167 5 O s
157 -1.127024 6 N py 188 0.945013 7 N s
Vector 200 Occ=0.000000D+00 E= 5.360413D+00
MO Center= -4.5D-01, -7.8D-01, -6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.381217 7 N s 159 -2.836395 6 N s
188 2.848468 7 N s 101 2.335641 4 C s
97 2.251746 4 C s 11 -2.237340 1 C px
14 -1.705339 1 C s 185 -1.683025 7 N px
93 -1.632472 4 C s 83 1.280232 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.387292D+00
MO Center= -2.5D-01, 1.1D+00, -2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.268544 7 N s 10 2.150459 1 C s
159 1.702519 6 N s 14 1.440942 1 C s
70 -1.247956 3 N py 11 1.214753 1 C px
98 -1.187263 4 C px 6 -1.151141 1 C s
101 -1.092241 4 C s 123 -1.050046 5 O px
Vector 202 Occ=0.000000D+00 E= 5.594164D+00
MO Center= 8.3D-01, -4.7D-01, 1.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.180454 7 N s 159 3.490448 6 N s
188 -3.266040 7 N s 155 -3.214207 6 N s
97 -2.362857 4 C s 101 -2.300527 4 C s
25 2.271350 1 C dxy 180 -1.853228 7 N s
14 1.602167 1 C s 225 1.563991 10 H s
Vector 203 Occ=0.000000D+00 E= 5.723374D+00
MO Center= 1.8D-01, 2.4D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.546751 9 H s 72 2.282013 3 N s
112 -2.126978 4 C dxy 159 -2.017660 6 N s
184 1.831999 7 N s 152 1.802814 6 N px
225 -1.775422 10 H s 10 -1.600794 1 C s
65 1.547829 3 N px 69 1.378173 3 N px
Vector 204 Occ=0.000000D+00 E= 5.796189D+00
MO Center= 1.5D-01, 2.6D-01, -3.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.443123 7 N s 159 -1.860881 6 N s
98 1.656542 4 C px 114 -1.663243 4 C dyy
112 -1.554070 4 C dxy 156 1.527417 6 N px
126 1.484813 5 O s 170 1.454559 6 N dxy
225 -1.347084 10 H s 83 1.327170 3 N dxy
Vector 205 Occ=0.000000D+00 E= 5.845181D+00
MO Center= -3.6D-01, -1.3D+00, 1.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.257723 7 N s 25 -1.989171 1 C dxy
11 -1.491001 1 C px 38 1.386777 2 O pz
159 -1.279319 6 N s 112 -1.244849 4 C dxy
70 1.140521 3 N py 205 -1.107581 8 H s
188 1.008211 7 N s 58 0.980565 2 O dzz
Vector 206 Occ=0.000000D+00 E= 5.925358D+00
MO Center= -7.5D-02, -5.0D-01, 3.2D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.981353 6 N s 112 1.839642 4 C dxy
27 -1.812716 1 C dyy 184 -1.689158 7 N s
7 1.617265 1 C px 11 1.295212 1 C px
114 -1.299745 4 C dyy 170 1.204621 6 N dxy
181 1.185266 7 N px 68 1.148315 3 N s
Vector 207 Occ=0.000000D+00 E= 5.979062D+00
MO Center= 1.7D-01, 3.9D-01, 2.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.966321 3 N s 225 3.081106 10 H s
215 -2.703949 9 H s 155 -2.494578 6 N s
170 -2.098922 6 N dxy 82 1.753076 3 N dxx
156 -1.666677 6 N px 226 1.525005 10 H s
159 1.439839 6 N s 160 -1.436613 6 N px
Vector 208 Occ=0.000000D+00 E= 6.196124D+00
MO Center= -3.4D-01, -1.7D+00, -9.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.059298 3 N s 155 1.866237 6 N s
27 -1.816039 1 C dyy 37 1.714171 2 O py
25 -1.481149 1 C dxy 8 1.455448 1 C py
7 1.122872 1 C px 170 1.094248 6 N dxy
12 -1.002418 1 C py 33 -0.986704 2 O py
Vector 209 Occ=0.000000D+00 E= 6.597266D+00
MO Center= -3.4D-01, 1.8D+00, -2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.440630 4 C dyy 95 2.864800 4 C py
124 2.392642 5 O py 93 2.189966 4 C s
112 -2.072841 4 C dxy 126 -1.734115 5 O s
143 -1.695705 5 O dyy 155 -1.553701 6 N s
128 1.491130 5 O py 159 1.292506 6 N s
Vector 210 Occ=0.000000D+00 E= 6.842822D+00
MO Center= -4.5D-01, 2.2D+00, -4.1D-02, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.860940 5 O dxz 142 -0.973184 5 O dxz
138 0.525478 5 O dyz 113 0.494062 4 C dxz
144 -0.274739 5 O dyz 49 0.243158 2 O dxz
86 0.208246 3 N dyz 188 0.182354 7 N s
173 -0.166661 6 N dyz 51 -0.153695 2 O dyz
Vector 211 Occ=0.000000D+00 E= 6.881134D+00
MO Center= -5.9D-01, -2.1D+00, -1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.522565 2 O dxz 55 -0.938891 2 O dxz
51 -0.633285 2 O dyz 52 0.505794 2 O dzz
47 -0.485644 2 O dxx 24 -0.473252 1 C dxx
57 0.380094 2 O dyz 11 -0.357222 1 C px
58 -0.357586 2 O dzz 26 0.350993 1 C dxz
Vector 212 Occ=0.000000D+00 E= 6.907290D+00
MO Center= -4.5D-01, 2.2D+00, -3.9D-02, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.295380 4 C dyy 112 -1.133696 4 C dxy
126 -0.990511 5 O s 134 -0.910171 5 O dxx
139 0.891533 5 O dzz 95 0.825352 4 C py
159 0.750732 6 N s 99 0.683173 4 C py
93 0.661508 4 C s 188 -0.650608 7 N s
Vector 213 Occ=0.000000D+00 E= 7.024322D+00
MO Center= -5.9D-01, -1.9D+00, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.635492 2 O dyz 39 -1.220420 2 O s
57 -1.196245 2 O dyz 184 -1.024234 7 N s
42 -0.874740 2 O pz 205 0.819623 8 H s
27 0.682749 1 C dyy 11 0.664826 1 C px
70 -0.599902 3 N py 52 0.579201 2 O dzz
Vector 214 Occ=0.000000D+00 E= 7.089681D+00
MO Center= -4.6D-01, 2.1D+00, -5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.885429 5 O dyz 144 -1.412040 5 O dyz
115 -0.994210 4 C dyz 129 0.536926 5 O pz
136 -0.503616 5 O dxz 39 -0.455002 2 O s
51 0.433090 2 O dyz 142 0.379114 5 O dxz
25 0.355739 1 C dxy 57 -0.343358 2 O dyz
Vector 215 Occ=0.000000D+00 E= 7.138626D+00
MO Center= -6.0D-01, -2.2D+00, -1.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.937631 1 C dxy 184 1.647122 7 N s
39 -1.596453 2 O s 48 -1.084029 2 O dxy
54 0.924489 2 O dxy 47 -0.872512 2 O dxx
68 -0.858515 3 N s 53 0.830745 2 O dxx
24 0.808148 1 C dxx 180 -0.800828 7 N s
Vector 216 Occ=0.000000D+00 E= 7.246401D+00
MO Center= -5.7D-01, -1.3D+00, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.623568 2 O s 126 1.979463 5 O s
27 -1.732141 1 C dyy 48 -1.458260 2 O dxy
54 1.405459 2 O dxy 6 -1.337184 1 C s
205 -1.319238 8 H s 41 1.224461 2 O py
159 -1.225735 6 N s 114 -1.102362 4 C dyy
Vector 217 Occ=0.000000D+00 E= 7.306548D+00
MO Center= -4.4D-01, 2.3D+00, -3.8D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.518135 4 C dxy 135 -1.725306 5 O dxy
141 1.646336 5 O dxy 127 -1.014236 5 O px
184 -0.964671 7 N s 159 0.784966 6 N s
111 -0.718885 4 C dxx 64 -0.656647 3 N s
39 -0.648323 2 O s 151 0.634907 6 N s
Vector 218 Occ=0.000000D+00 E= 7.350765D+00
MO Center= -4.8D-01, 1.2D+00, -6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.482324 5 O s 39 -3.494809 2 O s
99 -3.116272 4 C py 128 -2.747888 5 O py
114 -2.671066 4 C dyy 184 2.441468 7 N s
159 -2.016821 6 N s 12 -1.968186 1 C py
111 -1.837548 4 C dxx 93 -1.705131 4 C s
Vector 219 Occ=0.000000D+00 E= 7.443960D+00
MO Center= -6.0D-01, -2.0D+00, -1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.038479 2 O s 126 -2.592535 5 O s
41 2.391596 2 O py 12 2.225864 1 C py
6 -1.513393 1 C s 27 -1.480197 1 C dyy
14 1.451528 1 C s 205 1.327092 8 H s
99 1.261409 4 C py 101 -1.259869 4 C s
Vector 220 Occ=0.000000D+00 E= 8.783194D+00
MO Center= -1.2D-01, -8.1D-01, -4.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.905317 1 C s 6 5.490817 1 C s
97 3.526572 4 C s 18 -3.071843 1 C dxx
23 -3.075561 1 C dzz 21 -3.041741 1 C dyy
24 -2.998333 1 C dxx 27 -2.990909 1 C dyy
29 -2.881504 1 C dzz 72 -2.038274 3 N s
Vector 221 Occ=0.000000D+00 E= 8.871426D+00
MO Center= -1.3D-01, 1.1D+00, -7.7D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.925140 4 C s 93 5.429750 4 C s
159 -3.776217 6 N s 114 -3.203401 4 C dyy
188 3.207575 7 N s 108 -3.046055 4 C dyy
110 -3.008597 4 C dzz 105 -2.979919 4 C dxx
116 -2.829149 4 C dzz 111 -2.792264 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272780D+01
MO Center= 1.1D+00, -1.5D-01, 3.4D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.016050 7 N s 155 -5.965038 6 N s
188 -5.112774 7 N s 180 4.872223 7 N s
159 4.494145 6 N s 151 -3.890459 6 N s
14 2.841444 1 C s 101 -2.571372 4 C s
192 -2.473461 7 N dxx 197 -2.485215 7 N dzz
Vector 223 Occ=0.000000D+00 E= 1.279863D+01
MO Center= -9.0D-01, 7.2D-02, -1.5D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.519369 3 N s 64 6.468596 3 N s
81 -3.259976 3 N dzz 79 -3.221228 3 N dyy
76 -3.194964 3 N dxx 82 -2.973640 3 N dxx
85 -2.894088 3 N dyy 87 -2.789874 3 N dzz
72 -1.989807 3 N s 60 -1.878626 3 N s
Vector 224 Occ=0.000000D+00 E= 1.286798D+01
MO Center= 1.1D+00, 7.6D-02, 3.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.233141 6 N s 155 4.972017 6 N s
180 4.641642 7 N s 184 3.955523 7 N s
166 -2.525257 6 N dyy 168 -2.483534 6 N dzz
163 -2.443603 6 N dxx 172 -2.144400 6 N dyy
195 -2.151828 7 N dyy 197 -2.076567 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.767819D+01
MO Center= -5.8D-01, -1.6D+00, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.091806 2 O s 39 5.933427 2 O s
47 -3.070699 2 O dxx 50 -3.070647 2 O dyy
52 -3.056741 2 O dzz 122 3.055514 5 O s
53 -2.562586 2 O dxx 56 -2.573523 2 O dyy
58 -2.563372 2 O dzz 126 2.505761 5 O s
Vector 226 Occ=0.000000D+00 E= 1.777864D+01
MO Center= -4.8D-01, 1.7D+00, -5.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.793913 5 O s 122 6.844507 5 O s
39 -3.313500 2 O s 137 -3.079374 5 O dyy
134 -3.059987 5 O dxx 139 -3.065898 5 O dzz
35 -2.901731 2 O s 99 -2.762819 4 C py
140 -2.722335 5 O dxx 145 -2.716405 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.576076D+01
MO Center= -1.1D-01, 7.2D-01, -9.8D-03, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.964417 4 C s 93 4.597962 4 C s
159 -4.538605 6 N s 10 -4.491888 1 C s
188 4.103213 7 N s 89 -4.071160 4 C s
111 -3.043298 4 C dxx 114 -3.047468 4 C dyy
116 -2.993195 4 C dzz 6 -2.680523 1 C s
Vector 228 Occ=0.000000D+00 E= 3.581371D+01
MO Center= -1.2D-01, -5.3D-01, -3.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.536287 1 C s 97 6.380537 4 C s
6 4.688244 1 C s 2 -4.079584 1 C s
29 -3.036448 1 C dzz 27 -2.880450 1 C dyy
24 -2.818020 1 C dxx 72 -2.597102 3 N s
23 -2.572384 1 C dzz 18 -2.477053 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.023708D+01
MO Center= 8.3D-01, -2.8D-01, 2.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.723679 7 N s 180 4.194954 7 N s
188 -3.630478 7 N s 176 -3.474538 7 N s
155 3.073113 6 N s 68 3.015346 3 N s
151 2.748395 6 N s 147 -2.178557 6 N s
201 -2.150065 7 N dyy 203 -2.090030 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.116199D+01
MO Center= 3.7D-01, -8.1D-02, 1.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.756527 7 N s 68 -5.699517 3 N s
155 -5.439449 6 N s 188 -5.150052 7 N s
159 3.918718 6 N s 180 2.959637 7 N s
64 -2.907235 3 N s 101 -2.830245 4 C s
176 -2.753507 7 N s 60 2.730805 3 N s
Vector 231 Occ=0.000000D+00 E= 5.126246D+01
MO Center= 1.2D-01, 3.6D-01, 2.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.226427 6 N s 68 -5.573634 3 N s
159 -4.475636 6 N s 64 -3.447710 3 N s
151 3.381769 6 N s 147 -3.195301 6 N s
60 3.161983 3 N s 188 2.592734 7 N s
72 2.493317 3 N s 169 -2.416144 6 N dxx
Vector 232 Occ=0.000000D+00 E= 6.705135D+01
MO Center= -5.2D-01, 4.9D-01, -9.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.713322 5 O s 122 3.939613 5 O s
39 3.685731 2 O s 35 3.396760 2 O s
118 -3.345939 5 O s 31 -2.765967 2 O s
117 2.094295 5 O s 140 -1.969346 5 O dxx
145 -1.971170 5 O dzz 143 -1.913749 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.741277D+01
MO Center= -5.5D-01, -3.9D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.792555 5 O s 39 5.670578 2 O s
35 3.964534 2 O s 31 -3.373556 2 O s
122 -3.117351 5 O s 118 2.780709 5 O s
184 -2.651123 7 N s 99 2.354578 4 C py
43 -2.255736 2 O s 155 2.174994 6 N s
center of mass
--------------
x = -0.04413586 y = 0.05136525 z = -0.05029404
moments of inertia (a.u.)
------------------
805.691600554830 -25.889328026846 -11.625836679151
-25.889328026846 238.408415559741 -14.047792556145
-11.625836679151 -14.047792556145 1037.009133122585
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.523739 1.285797 1.285797 -3.095332
1 0 1 0 -0.977096 -1.175621 -1.175621 1.374147
1 0 0 1 0.424938 1.262031 1.262031 -2.099124
2 2 0 0 -24.570193 -78.677116 -78.677116 132.784039
2 1 1 0 6.545719 -7.261843 -7.261843 21.069405
2 1 0 1 -0.607951 -3.205671 -3.205671 5.803392
2 0 2 0 -35.978722 -225.646049 -225.646049 415.313377
2 0 1 1 -2.872702 -3.407874 -3.407874 3.943045
2 0 0 2 -29.063521 -15.933493 -15.933493 2.803465
Line search:
step= 1.00 grad=-9.1D-05 hess= 2.3D-06 energy= -392.701068 mode=restrict
new step= 4.00 predicted energy= -392.701306
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 C 6.0000 -0.16263301 -1.01513554 -0.04135686
2 O 8.0000 -0.68084642 -2.24663801 -0.17551480
3 N 7.0000 -0.95531225 0.10862697 -0.03167453
4 C 6.0000 -0.11827840 1.23315144 -0.01219981
5 O 8.0000 -0.42481241 2.40138018 -0.05806190
6 N 7.0000 1.10994279 0.64082848 0.07704506
7 N 7.0000 1.08195163 -0.73259338 0.03907133
8 H 1.0000 -0.81662414 -2.65308075 0.68434630
9 H 1.0000 -1.92700022 0.14559211 -0.28365394
10 H 1.0000 1.99261835 1.11811661 0.06964796
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.2429905404
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-4.9617966196 2.4088247518 -2.1325941725
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 705.8
Time prior to 1st pass: 705.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.6876991140 -6.95D+02 1.72D-03 9.46D-02 712.9
d= 0,ls=0.0,diis 2 -392.7008248790 -1.31D-02 3.02D-04 3.04D-03 720.1
d= 0,ls=0.0,diis 3 -392.7013415573 -5.17D-04 9.63D-05 1.47D-03 727.1
d= 0,ls=0.0,diis 4 -392.7014676512 -1.26D-04 4.61D-05 1.46D-04 734.1
d= 0,ls=0.0,diis 5 -392.7014850131 -1.74D-05 1.50D-05 2.73D-05 741.3
d= 0,ls=0.0,diis 6 -392.7014880511 -3.04D-06 5.56D-06 2.04D-06 748.2
d= 0,ls=0.0,diis 7 -392.7014883125 -2.61D-07 1.99D-06 1.25D-07 755.3
Total DFT energy = -392.701488312479
One electron energy = -1133.608485702303
Coulomb energy = 488.484161695787
Exchange-Corr. energy = -49.820154846369
Nuclear repulsion energy = 302.242990540406
Numeric. integr. density = 51.999999034967
Total iterative time = 49.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969517D+01
MO Center= -6.8D-01, -2.2D+00, -1.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553976 2 O s 31 0.464425 2 O s
39 0.025169 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960437D+01
MO Center= -4.2D-01, 2.4D+00, -5.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553965 5 O s 118 0.464544 5 O s
126 0.029219 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482788D+01
MO Center= 1.1D+00, 6.4D-01, 7.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560352 6 N s 147 0.458805 6 N s
155 0.038909 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481881D+01
MO Center= -9.6D-01, 1.1D-01, -3.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560347 3 N s 60 0.458811 3 N s
68 0.037152 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479866D+01
MO Center= 1.1D+00, -7.3D-01, 3.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560357 7 N s 176 0.458775 7 N s
184 0.041450 7 N s 188 -0.030524 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069224D+01
MO Center= -1.2D-01, 1.2D+00, -1.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566492 4 C s 89 0.453286 4 C s
97 0.067635 4 C s 93 0.026892 4 C s
Vector 7 Occ=2.000000D+00 E=-1.069088D+01
MO Center= -1.6D-01, -1.0D+00, -4.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566479 1 C s 2 0.453252 1 C s
10 0.067453 1 C s 6 0.028016 1 C s
Vector 8 Occ=2.000000D+00 E=-1.252970D+00
MO Center= -2.3D-01, -1.1D+00, -2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.358335 2 O s 39 0.220546 2 O s
6 0.211323 1 C s 64 0.173008 3 N s
180 0.170039 7 N s 151 0.166848 6 N s
31 -0.122732 2 O s 93 0.117862 4 C s
10 0.091336 1 C s 2 -0.087711 1 C s
Vector 9 Occ=2.000000D+00 E=-1.208698D+00
MO Center= -1.6D-01, -2.4D-01, -1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.328693 2 O s 39 0.237658 2 O s
151 -0.218212 6 N s 122 -0.206795 5 O s
93 -0.191084 4 C s 126 -0.158830 5 O s
64 -0.131871 3 N s 180 -0.117319 7 N s
31 -0.112731 2 O s 97 -0.082782 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150036D+00
MO Center= -5.2D-02, 1.2D+00, -2.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.401428 5 O s 126 0.268543 5 O s
180 -0.198201 7 N s 151 -0.159659 6 N s
118 -0.138285 5 O s 93 0.125319 4 C s
35 0.124054 2 O s 95 0.109884 4 C py
91 0.093612 4 C py 124 -0.090129 5 O py
Vector 11 Occ=2.000000D+00 E=-1.046424D+00
MO Center= -3.2D-01, 1.2D-01, -3.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.426571 3 N s 151 -0.225910 6 N s
68 0.179670 3 N s 180 -0.165347 7 N s
60 -0.146396 3 N s 155 -0.121176 6 N s
59 -0.094279 3 N s 184 -0.084158 7 N s
122 -0.081446 5 O s 147 0.079815 6 N s
Vector 12 Occ=2.000000D+00 E=-9.440568D-01
MO Center= 5.8D-01, 6.7D-03, 2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.299849 6 N s 180 -0.296752 7 N s
6 -0.219274 1 C s 155 0.145563 6 N s
122 -0.139483 5 O s 93 0.137090 4 C s
184 -0.124587 7 N s 35 0.101110 2 O s
147 -0.101055 6 N s 176 0.099610 7 N s
Vector 13 Occ=2.000000D+00 E=-7.689699D-01
MO Center= 1.0D-01, 2.6D-01, -8.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.262543 4 C s 152 -0.196205 6 N px
65 0.151149 3 N px 225 -0.142661 10 H s
148 -0.134683 6 N px 215 -0.131824 9 H s
61 0.105556 3 N px 66 0.104979 3 N py
95 -0.104913 4 C py 151 -0.104739 6 N s
Vector 14 Occ=2.000000D+00 E=-7.536048D-01
MO Center= -3.1D-01, -8.1D-01, -7.4D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.280952 1 C s 37 0.187919 2 O py
180 -0.172938 7 N s 153 0.133546 6 N py
66 -0.130416 3 N py 33 0.126950 2 O py
94 0.121358 4 C px 41 0.113237 2 O py
205 -0.110147 8 H s 204 -0.098359 8 H s
Vector 15 Occ=2.000000D+00 E=-6.792576D-01
MO Center= -5.2D-01, -5.7D-01, -3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.204201 3 N py 8 0.192920 1 C py
93 -0.155098 4 C s 62 -0.134982 3 N py
4 0.127054 1 C py 36 -0.121528 2 O px
65 0.115202 3 N px 126 0.114993 5 O s
122 0.113022 5 O s 70 -0.111387 3 N py
Vector 16 Occ=2.000000D+00 E=-6.329044D-01
MO Center= 1.6D-01, -5.8D-01, 7.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.197516 6 N py 38 0.165451 2 O pz
182 -0.165184 7 N py 149 0.130007 6 N py
7 0.121013 1 C px 205 0.119293 8 H s
39 -0.116167 2 O s 34 0.113030 2 O pz
181 -0.110467 7 N px 42 0.109483 2 O pz
Vector 17 Occ=2.000000D+00 E=-6.003986D-01
MO Center= -1.1D-01, 3.1D-01, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.182446 6 N px 94 -0.179401 4 C px
65 0.165784 3 N px 215 -0.159902 9 H s
148 0.121782 6 N px 90 -0.119719 4 C px
67 0.118868 3 N pz 225 0.113319 10 H s
61 0.110747 3 N px 156 0.110242 6 N px
Vector 18 Occ=2.000000D+00 E=-5.848560D-01
MO Center= 2.5D-01, 3.7D-02, -9.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.160029 6 N px 225 0.148248 10 H s
65 0.137000 3 N px 37 -0.126910 2 O py
96 -0.124172 4 C pz 154 -0.121421 6 N pz
8 0.111395 1 C py 183 -0.111936 7 N pz
69 0.107807 3 N px 148 0.107513 6 N px
Vector 19 Occ=2.000000D+00 E=-5.372239D-01
MO Center= -3.0D-01, -3.5D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.229333 2 O pz 39 -0.193300 2 O s
42 0.171326 2 O pz 34 0.156442 2 O pz
126 -0.148553 5 O s 96 -0.141378 4 C pz
124 -0.141222 5 O py 37 0.140343 2 O py
35 -0.136331 2 O s 93 0.121760 4 C s
Vector 20 Occ=2.000000D+00 E=-5.287923D-01
MO Center= -4.5D-01, 1.4D+00, -9.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.274541 5 O py 126 0.274544 5 O s
122 0.219856 5 O s 95 -0.197375 4 C py
120 0.194385 5 O py 128 0.177761 5 O py
93 -0.149010 4 C s 91 -0.128046 4 C py
38 0.115089 2 O pz 36 0.111096 2 O px
Vector 21 Occ=2.000000D+00 E=-4.512317D-01
MO Center= -5.2D-01, -1.8D+00, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.382520 2 O px 40 0.344995 2 O px
32 0.257430 2 O px 37 -0.138552 2 O py
41 -0.137801 2 O py 97 0.103401 4 C s
180 -0.100057 7 N s 182 0.099578 7 N py
33 -0.093469 2 O py 11 -0.087644 1 C px
Vector 22 Occ=2.000000D+00 E=-4.418331D-01
MO Center= 1.1D-01, 6.7D-01, -3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.259761 5 O pz 129 0.220331 5 O pz
183 -0.214516 7 N pz 187 -0.176220 7 N pz
121 0.173828 5 O pz 96 0.169971 4 C pz
179 -0.138590 7 N pz 9 -0.120259 1 C pz
100 0.110902 4 C pz 154 -0.110664 6 N pz
Vector 23 Occ=2.000000D+00 E=-4.257686D-01
MO Center= 7.7D-01, -1.8D-01, 1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.267027 7 N px 180 0.239744 7 N s
185 0.222457 7 N px 184 0.219494 7 N s
177 0.187523 7 N px 123 0.151137 5 O px
182 -0.143804 7 N py 6 -0.136913 1 C s
127 0.128738 5 O px 151 -0.122866 6 N s
Vector 24 Occ=2.000000D+00 E=-4.036370D-01
MO Center= -2.0D-01, 1.2D-01, 2.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.312641 3 N pz 71 0.281426 3 N pz
154 -0.231795 6 N pz 158 -0.209683 6 N pz
63 0.201875 3 N pz 150 -0.148600 6 N pz
9 0.116264 1 C pz 69 -0.087443 3 N px
13 0.081657 1 C pz 38 -0.081168 2 O pz
Vector 25 Occ=2.000000D+00 E=-3.561876D-01
MO Center= -1.4D-01, 1.5D+00, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.355240 5 O px 127 0.323410 5 O px
119 0.240983 5 O px 184 -0.164106 7 N s
112 0.140260 4 C dxy 66 0.138823 3 N py
159 -0.122593 6 N s 181 -0.106354 7 N px
182 0.100554 7 N py 152 0.095722 6 N px
Vector 26 Occ=2.000000D+00 E=-2.985821D-01
MO Center= 2.8D-01, 4.4D-01, 1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.238939 6 N pz 125 0.232067 5 O pz
154 -0.231943 6 N pz 129 0.214130 5 O pz
183 0.213152 7 N pz 187 0.206856 7 N pz
9 0.182306 1 C pz 13 0.166427 1 C pz
121 0.155878 5 O pz 150 -0.151196 6 N pz
Vector 27 Occ=0.000000D+00 E=-1.847347D-02
MO Center= -1.4D+00, -2.2D+00, 9.9D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.556344 7 N s 207 -1.552904 8 H s
101 1.171418 4 C s 16 -1.113202 1 C py
14 -0.885430 1 C s 217 -0.870898 9 H s
72 0.754160 3 N s 103 -0.423953 4 C py
159 -0.395575 6 N s 15 -0.327800 1 C px
Vector 28 Occ=0.000000D+00 E= 5.454233D-03
MO Center= 7.2D-01, 3.8D-01, -5.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.771002 10 H s 217 1.190762 9 H s
207 -1.157281 8 H s 188 -1.092885 7 N s
160 -0.887384 6 N px 72 -0.732158 3 N s
14 0.663039 1 C s 226 0.622714 10 H s
161 -0.590619 6 N py 16 -0.520221 1 C py
Vector 29 Occ=0.000000D+00 E= 1.181535D-02
MO Center= -3.9D-01, 2.5D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.392028 9 H s 227 -1.889141 10 H s
188 1.590044 7 N s 73 1.529773 3 N px
14 -1.421469 1 C s 160 1.331348 6 N px
159 -0.872487 6 N s 216 0.782742 9 H s
102 0.701467 4 C px 226 -0.663914 10 H s
Vector 30 Occ=0.000000D+00 E= 3.954524D-02
MO Center= -3.2D-01, -6.5D-01, 2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.647233 1 C py 14 2.554179 1 C s
159 1.792319 6 N s 72 -1.748066 3 N s
17 1.443026 1 C pz 188 -1.363349 7 N s
97 1.251089 4 C s 103 1.081184 4 C py
73 -0.999569 3 N px 190 -0.995669 7 N py
Vector 31 Occ=0.000000D+00 E= 4.801635D-02
MO Center= 6.0D-02, -5.9D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.029342 1 C s 101 4.799954 4 C s
72 -2.837116 3 N s 188 -2.784716 7 N s
159 -2.115880 6 N s 10 1.779396 1 C s
207 -1.450498 8 H s 227 -1.450876 10 H s
15 1.337994 1 C px 97 1.309017 4 C s
Vector 32 Occ=0.000000D+00 E= 5.373456D-02
MO Center= 2.2D-01, -3.2D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.097068 1 C py 130 -1.019300 5 O s
103 0.915202 4 C py 17 -0.713767 1 C pz
206 0.682801 8 H s 191 0.586192 7 N pz
101 0.583212 4 C s 13 -0.551436 1 C pz
97 0.502427 4 C s 75 0.493655 3 N pz
Vector 33 Occ=0.000000D+00 E= 6.129092D-02
MO Center= 4.5D-01, -3.2D-02, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.283032 1 C px 188 -2.773420 7 N s
72 2.047940 3 N s 16 -1.948714 1 C py
101 -1.736238 4 C s 217 1.652967 9 H s
130 1.640646 5 O s 103 -1.541524 4 C py
102 -1.320027 4 C px 14 -1.293230 1 C s
Vector 34 Occ=0.000000D+00 E= 6.402538D-02
MO Center= -1.1D+00, 1.3D-01, 1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.453632 3 N s 15 3.690568 1 C px
14 -3.314934 1 C s 103 2.527556 4 C py
130 -2.134591 5 O s 207 1.733291 8 H s
102 -1.543848 4 C px 74 -1.519766 3 N py
101 -1.289632 4 C s 43 1.177906 2 O s
Vector 35 Occ=0.000000D+00 E= 7.743024D-02
MO Center= -2.4D-01, 2.0D-01, 3.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.150487 1 C py 101 -2.889099 4 C s
14 2.436845 1 C s 188 -2.181840 7 N s
72 -2.081539 3 N s 104 -1.843731 4 C pz
159 1.802723 6 N s 17 1.564598 1 C pz
190 -1.036621 7 N py 43 0.963080 2 O s
Vector 36 Occ=0.000000D+00 E= 8.502445D-02
MO Center= -1.2D-01, 9.1D-01, 2.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.826559 4 C s 16 2.614633 1 C py
159 2.563793 6 N s 188 -1.516788 7 N s
102 -1.494115 4 C px 104 -1.329361 4 C pz
72 -1.312166 3 N s 43 1.240255 2 O s
207 1.105336 8 H s 130 0.790295 5 O s
Vector 37 Occ=0.000000D+00 E= 9.679450D-02
MO Center= -3.0D-01, -2.8D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.987007 1 C s 101 -8.511631 4 C s
159 5.419057 6 N s 188 -4.825043 7 N s
103 4.768353 4 C py 72 3.793105 3 N s
207 -3.090428 8 H s 160 -2.567569 6 N px
43 -2.282696 2 O s 161 -1.884858 6 N py
Vector 38 Occ=0.000000D+00 E= 1.051818D-01
MO Center= -3.0D-01, 8.3D-01, 2.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.244917 6 N s 102 7.085115 4 C px
72 4.995989 3 N s 14 -4.902139 1 C s
101 3.975318 4 C s 217 3.739412 9 H s
15 3.136398 1 C px 227 -2.923961 10 H s
43 1.880498 2 O s 73 -1.091860 3 N px
Vector 39 Occ=0.000000D+00 E= 1.190975D-01
MO Center= 1.7D-01, -2.4D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.792208 4 C s 14 18.953977 1 C s
188 -17.121386 7 N s 159 14.399993 6 N s
16 11.149397 1 C py 103 8.374238 4 C py
190 -4.224451 7 N py 161 -4.186555 6 N py
43 2.985301 2 O s 207 2.670611 8 H s
Vector 40 Occ=0.000000D+00 E= 1.336101D-01
MO Center= -4.9D-01, 6.6D-02, -7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.685049 4 C s 73 -3.886194 3 N px
14 -3.166706 1 C s 10 2.021602 1 C s
160 -1.864233 6 N px 16 -1.827592 1 C py
217 -1.699353 9 H s 103 -1.603449 4 C py
216 -1.381830 9 H s 161 -1.175763 6 N py
Vector 41 Occ=0.000000D+00 E= 1.436565D-01
MO Center= -1.6D+00, 1.0D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.397566 6 N s 188 -5.621065 7 N s
73 -4.892629 3 N px 217 -4.203373 9 H s
10 3.161113 1 C s 161 -3.155806 6 N py
14 3.055757 1 C s 160 -2.618881 6 N px
16 2.544490 1 C py 72 -2.539294 3 N s
Vector 42 Occ=0.000000D+00 E= 1.447193D-01
MO Center= 1.2D+00, 7.1D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.180582 1 C s 101 -10.082530 4 C s
16 5.027365 1 C py 103 3.833414 4 C py
160 3.724206 6 N px 161 3.509047 6 N py
227 -2.992506 10 H s 97 2.051972 4 C s
74 1.899281 3 N py 68 -1.790791 3 N s
Vector 43 Occ=0.000000D+00 E= 1.544433D-01
MO Center= 1.3D+00, 4.5D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.269785 4 C s 188 -6.356795 7 N s
159 4.689328 6 N s 160 4.254852 6 N px
73 3.418723 3 N px 227 -3.122073 10 H s
14 -3.054704 1 C s 190 -3.018989 7 N py
161 -2.065429 6 N py 97 1.978523 4 C s
Vector 44 Occ=0.000000D+00 E= 1.659121D-01
MO Center= -3.7D-01, -1.2D+00, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.792594 6 N s 188 -4.602133 7 N s
14 -4.251179 1 C s 16 3.537035 1 C py
72 3.412621 3 N s 161 -2.709104 6 N py
15 2.668480 1 C px 190 -2.627397 7 N py
206 2.453132 8 H s 101 -2.193344 4 C s
Vector 45 Occ=0.000000D+00 E= 1.874263D-01
MO Center= 1.2D-01, -6.9D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.705617 1 C s 101 -4.624925 4 C s
14 3.910766 1 C s 74 3.128199 3 N py
97 -2.460277 4 C s 102 2.179375 4 C px
188 1.856204 7 N s 189 1.607221 7 N px
190 1.472457 7 N py 207 -1.311513 8 H s
Vector 46 Occ=0.000000D+00 E= 1.941665D-01
MO Center= 5.9D-01, -5.5D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.424929 4 C s 188 3.494976 7 N s
189 -3.209126 7 N px 14 2.350623 1 C s
101 -2.269481 4 C s 160 2.258658 6 N px
15 1.873835 1 C px 73 -1.694813 3 N px
190 1.685055 7 N py 103 1.526817 4 C py
Vector 47 Occ=0.000000D+00 E= 2.016686D-01
MO Center= 6.9D-01, 1.8D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.470660 6 N s 101 -3.253335 4 C s
72 3.120069 3 N s 162 -2.887628 6 N pz
97 -2.642896 4 C s 191 1.827872 7 N pz
73 1.631764 3 N px 104 1.524453 4 C pz
190 -1.163509 7 N py 75 -1.013568 3 N pz
Vector 48 Occ=0.000000D+00 E= 2.093867D-01
MO Center= -2.7D-01, -1.3D-01, 4.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.779121 4 C s 72 -10.902681 3 N s
159 -7.323317 6 N s 97 3.928967 4 C s
10 3.170119 1 C s 16 -3.070854 1 C py
103 -2.965468 4 C py 216 2.304875 9 H s
43 -2.032187 2 O s 207 -1.769293 8 H s
Vector 49 Occ=0.000000D+00 E= 2.306316D-01
MO Center= -2.2D-02, -1.9D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.401128 1 C py 14 3.746211 1 C s
190 -3.038976 7 N py 74 2.858632 3 N py
10 2.702797 1 C s 17 -2.367187 1 C pz
160 2.365174 6 N px 101 -2.004517 4 C s
102 1.967721 4 C px 191 1.804303 7 N pz
Vector 50 Occ=0.000000D+00 E= 2.348065D-01
MO Center= -9.2D-02, -4.9D-01, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 3.843623 3 N py 14 3.480221 1 C s
15 -3.189930 1 C px 159 -2.742854 6 N s
17 2.566507 1 C pz 102 2.561529 4 C px
191 -2.401673 7 N pz 73 2.360494 3 N px
161 -2.063658 6 N py 160 1.644069 6 N px
Vector 51 Occ=0.000000D+00 E= 2.364570D-01
MO Center= -4.0D-02, -5.5D-01, -3.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.777660 6 N s 72 8.250307 3 N s
14 -6.347209 1 C s 101 5.074377 4 C s
16 -3.839935 1 C py 190 3.103104 7 N py
102 2.711587 4 C px 161 -2.722629 6 N py
226 2.701397 10 H s 217 1.814665 9 H s
Vector 52 Occ=0.000000D+00 E= 2.463991D-01
MO Center= -1.8D-01, -1.2D+00, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.125795 6 N s 14 -8.263253 1 C s
16 -4.664746 1 C py 161 -4.473074 6 N py
10 -4.372434 1 C s 15 -3.769867 1 C px
188 -3.783793 7 N s 97 -3.607133 4 C s
190 -3.308065 7 N py 73 2.962189 3 N px
Vector 53 Occ=0.000000D+00 E= 2.651982D-01
MO Center= -2.0D-02, 1.5D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.459380 6 N s 188 -7.063970 7 N s
73 -5.989973 3 N px 216 -5.549509 9 H s
226 -4.574735 10 H s 97 4.236693 4 C s
160 3.695922 6 N px 10 3.309783 1 C s
14 3.264835 1 C s 75 -1.936295 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.694679D-01
MO Center= 3.8D-02, -6.8D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.070594 6 N s 188 -7.211050 7 N s
190 -5.484306 7 N py 161 -4.552027 6 N py
16 2.510233 1 C py 45 -2.290749 2 O py
15 -2.061510 1 C px 206 -1.931068 8 H s
189 -1.840870 7 N px 97 1.726643 4 C s
Vector 55 Occ=0.000000D+00 E= 2.813759D-01
MO Center= -3.4D-01, -1.2D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.568023 1 C s 188 -10.815114 7 N s
101 -7.165585 4 C s 74 5.354635 3 N py
206 -3.703121 8 H s 159 3.642742 6 N s
161 -3.363510 6 N py 46 2.949426 2 O pz
43 2.416179 2 O s 226 2.427447 10 H s
Vector 56 Occ=0.000000D+00 E= 2.923249D-01
MO Center= -2.4D-01, 3.4D-01, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.774913 6 N s 188 -13.702374 7 N s
72 -9.488137 3 N s 101 -7.938375 4 C s
14 7.064554 1 C s 190 -6.250391 7 N py
16 6.056678 1 C py 216 4.110096 9 H s
10 2.903904 1 C s 102 -2.886040 4 C px
Vector 57 Occ=0.000000D+00 E= 2.971069D-01
MO Center= -2.7D-01, -3.0D-01, -3.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.570594 3 N s 101 -6.929623 4 C s
161 3.635853 6 N py 43 -3.558703 2 O s
14 3.503717 1 C s 130 -2.909312 5 O s
190 2.715378 7 N py 97 -2.366467 4 C s
159 2.341971 6 N s 216 -1.861872 9 H s
Vector 58 Occ=0.000000D+00 E= 3.065171D-01
MO Center= 2.5D-01, 3.1D-01, 2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.898229 7 N s 159 -17.125740 6 N s
161 9.673474 6 N py 190 8.945229 7 N py
72 -4.675207 3 N s 73 3.813177 3 N px
102 -3.745388 4 C px 206 -3.573632 8 H s
216 3.427309 9 H s 16 -3.061828 1 C py
Vector 59 Occ=0.000000D+00 E= 3.228638D-01
MO Center= 7.2D-02, 7.1D-01, -3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.953950 7 N s 159 -14.546149 6 N s
190 6.930435 7 N py 72 -6.615849 3 N s
43 3.898834 2 O s 161 3.584680 6 N py
10 -3.323040 1 C s 206 -3.174461 8 H s
46 2.908071 2 O pz 160 -2.670551 6 N px
Vector 60 Occ=0.000000D+00 E= 3.275861D-01
MO Center= 8.4D-02, 3.4D-01, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.808026 6 N s 101 -10.027176 4 C s
188 -8.334978 7 N s 14 7.699210 1 C s
72 -7.169682 3 N s 161 -7.184564 6 N py
73 -6.628641 3 N px 160 -6.281453 6 N px
16 4.893535 1 C py 103 4.455159 4 C py
Vector 61 Occ=0.000000D+00 E= 3.395768D-01
MO Center= -6.1D-02, 1.2D+00, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.958078 6 N s 188 -22.465582 7 N s
190 -7.884827 7 N py 161 -7.333840 6 N py
14 5.545784 1 C s 101 -5.529185 4 C s
102 -3.950699 4 C px 160 3.800546 6 N px
97 -3.030525 4 C s 103 2.958285 4 C py
Vector 62 Occ=0.000000D+00 E= 3.446496D-01
MO Center= -1.4D-01, 1.8D+00, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.182793 6 N s 188 -25.217304 7 N s
14 23.188085 1 C s 101 -22.308514 4 C s
103 11.290388 4 C py 16 8.912553 1 C py
190 -6.162083 7 N py 97 -5.737766 4 C s
161 -5.249650 6 N py 10 4.544739 1 C s
Vector 63 Occ=0.000000D+00 E= 3.537204D-01
MO Center= 2.6D-01, 1.4D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.076093 7 N s 101 16.092398 4 C s
159 -13.891464 6 N s 14 -12.450091 1 C s
16 -10.595018 1 C py 160 -7.834857 6 N px
190 7.452706 7 N py 103 -6.378640 4 C py
130 -6.063360 5 O s 226 4.692193 10 H s
Vector 64 Occ=0.000000D+00 E= 3.760662D-01
MO Center= -4.6D-01, -3.4D-01, -3.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.041030 4 C s 43 -8.164649 2 O s
72 -6.977757 3 N s 10 6.001850 1 C s
159 5.515901 6 N s 14 -4.391344 1 C s
16 -4.215087 1 C py 73 -3.896740 3 N px
97 3.862421 4 C s 103 -3.522583 4 C py
Vector 65 Occ=0.000000D+00 E= 3.888992D-01
MO Center= 5.4D-01, 1.6D-01, 8.1D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.661590 7 N s 43 -8.680610 2 O s
160 7.804756 6 N px 97 6.911878 4 C s
159 -6.649556 6 N s 101 5.550381 4 C s
72 5.296465 3 N s 226 -5.105952 10 H s
14 -4.317000 1 C s 161 3.816506 6 N py
Vector 66 Occ=0.000000D+00 E= 4.130630D-01
MO Center= -5.2D-01, 3.7D-01, 1.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.586678 2 O s 130 -10.559921 5 O s
74 7.537033 3 N py 188 7.116933 7 N s
159 -6.219944 6 N s 190 5.800427 7 N py
161 5.590067 6 N py 206 -5.256306 8 H s
160 -4.377789 6 N px 14 4.125082 1 C s
Vector 67 Occ=0.000000D+00 E= 4.641990D-01
MO Center= -4.0D-01, 6.5D-02, -2.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -4.673727 9 H s 159 4.344672 6 N s
188 -4.148496 7 N s 130 3.895174 5 O s
101 -3.796098 4 C s 68 -2.968817 3 N s
99 -2.909345 4 C py 226 -2.893274 10 H s
12 2.779402 1 C py 69 -2.675158 3 N px
Vector 68 Occ=0.000000D+00 E= 5.043042D-01
MO Center= -1.5D-01, -1.3D-01, 2.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.501094 6 N s 188 -17.137894 7 N s
10 13.434878 1 C s 97 -9.911695 4 C s
14 8.807681 1 C s 101 -8.668953 4 C s
190 -7.124462 7 N py 161 -5.046062 6 N py
226 -4.496426 10 H s 130 4.466008 5 O s
Vector 69 Occ=0.000000D+00 E= 5.159831D-01
MO Center= -5.9D-01, -1.5D+00, 3.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.663003 4 C s 10 4.215265 1 C s
206 -3.292223 8 H s 73 -3.068412 3 N px
14 2.265083 1 C s 74 -2.211359 3 N py
45 -2.007625 2 O py 72 -1.802120 3 N s
217 -1.696854 9 H s 12 -1.586616 1 C py
Vector 70 Occ=0.000000D+00 E= 5.349005D-01
MO Center= 1.1D-01, -2.0D-02, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.781953 4 C s 10 12.450714 1 C s
72 -5.975158 3 N s 101 5.532684 4 C s
159 -4.518103 6 N s 184 -3.608790 7 N s
93 -3.488793 4 C s 188 -3.317668 7 N s
14 3.228279 1 C s 11 3.018426 1 C px
Vector 71 Occ=0.000000D+00 E= 5.443904D-01
MO Center= -1.1D-01, -4.8D-01, 5.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.138879 1 C s 72 -5.809991 3 N s
97 3.632717 4 C s 43 -3.611634 2 O s
6 -3.426671 1 C s 101 3.036030 4 C s
216 2.560388 9 H s 68 -2.245753 3 N s
14 2.131312 1 C s 11 -2.108840 1 C px
Vector 72 Occ=0.000000D+00 E= 5.874054D-01
MO Center= -2.5D-01, -4.7D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.530652 6 N s 188 -9.298659 7 N s
10 6.119736 1 C s 14 4.117787 1 C s
101 -4.031354 4 C s 16 3.827192 1 C py
184 -3.006617 7 N s 190 -2.753763 7 N py
206 2.733918 8 H s 11 2.518042 1 C px
Vector 73 Occ=0.000000D+00 E= 6.016270D-01
MO Center= -1.1D-01, 4.6D-02, -8.5D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.320631 1 C s 72 -7.381005 3 N s
68 -5.529457 3 N s 99 -5.289454 4 C py
10 4.435228 1 C s 155 -3.583982 6 N s
130 3.539870 5 O s 188 -3.326426 7 N s
126 3.188056 5 O s 101 -2.983632 4 C s
Vector 74 Occ=0.000000D+00 E= 6.058202D-01
MO Center= 1.9D-01, -3.5D-01, 2.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.408281 4 C s 159 -9.868340 6 N s
101 6.792534 4 C s 188 6.718943 7 N s
160 4.509339 6 N px 10 4.249192 1 C s
72 -3.850251 3 N s 161 3.684380 6 N py
226 -3.551073 10 H s 190 3.525356 7 N py
Vector 75 Occ=0.000000D+00 E= 6.163209D-01
MO Center= -9.1D-02, -3.7D-01, 2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.216768 3 N s 10 -6.727188 1 C s
68 6.246980 3 N s 188 6.219540 7 N s
14 -5.967119 1 C s 16 -3.790095 1 C py
12 -3.639136 1 C py 226 -3.641092 10 H s
190 2.994881 7 N py 99 2.920905 4 C py
Vector 76 Occ=0.000000D+00 E= 6.367037D-01
MO Center= -2.0D-02, -5.5D-01, -5.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.743758 4 C s 10 -9.055801 1 C s
188 7.519858 7 N s 159 -6.358341 6 N s
99 -5.731815 4 C py 155 -4.406264 6 N s
68 -4.248262 3 N s 160 3.638783 6 N px
72 -3.425922 3 N s 93 -3.114546 4 C s
Vector 77 Occ=0.000000D+00 E= 6.571515D-01
MO Center= -2.5D-01, 7.6D-01, -1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.156165 6 N s 216 7.041141 9 H s
97 -6.208049 4 C s 72 -5.639393 3 N s
73 5.630676 3 N px 102 -5.323917 4 C px
226 -4.953432 10 H s 161 4.713900 6 N py
98 -4.042061 4 C px 101 -3.619518 4 C s
Vector 78 Occ=0.000000D+00 E= 6.676177D-01
MO Center= 2.5D-01, -1.0D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.911347 4 C s 188 5.939160 7 N s
11 -5.263870 1 C px 72 -4.672338 3 N s
101 3.818866 4 C s 184 3.754707 7 N s
130 -3.556096 5 O s 93 -3.124986 4 C s
160 2.905325 6 N px 189 -2.748505 7 N px
Vector 79 Occ=0.000000D+00 E= 6.917830D-01
MO Center= -2.3D-01, -2.1D-01, 1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.846661 3 N s 72 -1.936219 3 N s
14 1.700692 1 C s 216 1.518756 9 H s
100 -1.483929 4 C pz 74 1.400703 3 N py
99 1.361510 4 C py 69 1.332989 3 N px
64 -1.147069 3 N s 130 -1.141683 5 O s
Vector 80 Occ=0.000000D+00 E= 7.136371D-01
MO Center= -6.4D-01, 2.8D-01, -8.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.714894 3 N s 155 -4.510338 6 N s
101 -4.418235 4 C s 10 -4.134217 1 C s
12 -3.406441 1 C py 69 3.245394 3 N px
184 -3.259744 7 N s 73 2.810563 3 N px
98 2.369250 4 C px 11 2.183376 1 C px
Vector 81 Occ=0.000000D+00 E= 7.174344D-01
MO Center= -2.6D-01, 4.4D-01, 2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.369013 3 N s 72 4.094311 3 N s
188 -3.361282 7 N s 73 3.265714 3 N px
97 -3.211305 4 C s 98 3.086140 4 C px
184 -2.458878 7 N s 155 -2.430613 6 N s
99 2.415616 4 C py 216 2.395509 9 H s
Vector 82 Occ=0.000000D+00 E= 7.255060D-01
MO Center= -1.7D-01, 8.7D-01, -6.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.813218 4 C s 10 5.253213 1 C s
98 -5.237766 4 C px 72 -5.121997 3 N s
43 -5.051602 2 O s 130 -3.911306 5 O s
160 -3.805195 6 N px 12 -3.711431 1 C py
184 3.162216 7 N s 226 2.901848 10 H s
Vector 83 Occ=0.000000D+00 E= 7.492342D-01
MO Center= -1.6D-01, 8.4D-02, 2.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -9.468241 4 C s 14 8.799546 1 C s
43 -6.735046 2 O s 12 -6.544301 1 C py
99 -6.575258 4 C py 130 5.451353 5 O s
159 4.333577 6 N s 184 3.865352 7 N s
155 -3.489396 6 N s 70 -3.357760 3 N py
Vector 84 Occ=0.000000D+00 E= 7.615759D-01
MO Center= 6.4D-01, 1.1D-01, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.759980 3 N s 188 -5.242180 7 N s
159 -4.189613 6 N s 72 3.696920 3 N s
155 3.467247 6 N s 184 3.480589 7 N s
11 2.647729 1 C px 101 1.924464 4 C s
69 1.868395 3 N px 99 1.869396 4 C py
Vector 85 Occ=0.000000D+00 E= 7.713321D-01
MO Center= 1.3D-01, 6.5D-02, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.606735 6 N s 184 4.772424 7 N s
159 -3.497467 6 N s 188 -3.183762 7 N s
160 3.081012 6 N px 73 2.739356 3 N px
226 -2.406640 10 H s 14 2.292971 1 C s
151 -2.009310 6 N s 216 1.981679 9 H s
Vector 86 Occ=0.000000D+00 E= 7.933295D-01
MO Center= 7.4D-01, 1.3D-01, -8.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.870799 6 N s 97 -6.515076 4 C s
188 -4.281930 7 N s 160 -4.250962 6 N px
161 -3.668883 6 N py 226 3.412777 10 H s
101 -3.262275 4 C s 184 2.955509 7 N s
10 -2.868305 1 C s 155 -2.500773 6 N s
Vector 87 Occ=0.000000D+00 E= 8.197750D-01
MO Center= -1.4D-01, 3.8D-02, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.909317 3 N s 97 -5.992338 4 C s
10 -5.695851 1 C s 72 -4.311967 3 N s
184 -3.643315 7 N s 64 -3.596206 3 N s
14 -3.463308 1 C s 101 3.433826 4 C s
226 3.442650 10 H s 160 -2.981606 6 N px
Vector 88 Occ=0.000000D+00 E= 8.331305D-01
MO Center= 6.1D-02, 1.7D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.433675 1 C s 72 -7.919159 3 N s
184 -6.820764 7 N s 155 -5.782771 6 N s
73 -5.718621 3 N px 160 -5.577386 6 N px
159 4.695988 6 N s 216 -3.778456 9 H s
68 3.652459 3 N s 97 3.113886 4 C s
Vector 89 Occ=0.000000D+00 E= 8.374644D-01
MO Center= 5.2D-01, -7.5D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.131048 7 N s 159 12.653240 6 N s
101 -6.582747 4 C s 14 6.407300 1 C s
97 -6.166294 4 C s 160 -4.942522 6 N px
10 4.587206 1 C s 161 -3.170239 6 N py
155 -3.058348 6 N s 226 2.760566 10 H s
Vector 90 Occ=0.000000D+00 E= 8.584838D-01
MO Center= 5.2D-01, -5.8D-01, 2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.427872 7 N s 159 10.782215 6 N s
14 6.101244 1 C s 10 4.691420 1 C s
101 -4.506430 4 C s 155 -2.436362 6 N s
68 -2.414412 3 N s 190 -2.235526 7 N py
130 -1.781488 5 O s 161 -1.657565 6 N py
Vector 91 Occ=0.000000D+00 E= 8.659543D-01
MO Center= 2.7D-01, -9.5D-02, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.385951 6 N s 188 -10.678497 7 N s
101 -5.410082 4 C s 14 4.066546 1 C s
155 -3.604744 6 N s 184 3.118852 7 N s
161 -2.915077 6 N py 190 -2.667165 7 N py
160 -2.327555 6 N px 16 2.253697 1 C py
Vector 92 Occ=0.000000D+00 E= 8.849158D-01
MO Center= 5.8D-01, -4.9D-01, 2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.016939 4 C s 155 -7.766200 6 N s
188 4.392718 7 N s 184 3.845642 7 N s
130 -3.538924 5 O s 156 3.219260 6 N px
186 2.467603 7 N py 226 -2.247474 10 H s
74 2.206756 3 N py 126 -2.135820 5 O s
Vector 93 Occ=0.000000D+00 E= 9.137967D-01
MO Center= 3.5D-01, -7.1D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.389670 6 N s 188 -13.313212 7 N s
155 -9.390304 6 N s 184 8.925491 7 N s
101 -7.714251 4 C s 14 5.718385 1 C s
190 -5.254285 7 N py 16 4.601541 1 C py
10 -3.749894 1 C s 186 3.444686 7 N py
Vector 94 Occ=0.000000D+00 E= 9.262258D-01
MO Center= -8.0D-02, -4.1D-01, -9.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.273026 7 N s 159 -7.819820 6 N s
39 4.514458 2 O s 14 -4.241244 1 C s
97 3.976304 4 C s 101 3.952674 4 C s
98 3.855143 4 C px 11 -3.417176 1 C px
157 -3.044766 6 N py 43 -2.747226 2 O s
Vector 95 Occ=0.000000D+00 E= 9.424733D-01
MO Center= -2.3D-01, -2.6D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.068670 7 N s 188 -10.764705 7 N s
155 -9.580398 6 N s 159 9.574278 6 N s
10 -7.768402 1 C s 14 7.586872 1 C s
101 -7.384119 4 C s 11 -4.949655 1 C px
68 4.801303 3 N s 12 -3.735230 1 C py
Vector 96 Occ=0.000000D+00 E= 9.889497D-01
MO Center= 1.1D-01, -4.2D-01, -2.2D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.896728 1 C s 159 10.568966 6 N s
188 -8.809689 7 N s 43 -8.643327 2 O s
155 -7.898677 6 N s 68 -7.149671 3 N s
99 -6.481552 4 C py 97 5.427767 4 C s
190 -4.926767 7 N py 130 4.694349 5 O s
Vector 97 Occ=0.000000D+00 E= 9.998015D-01
MO Center= -7.2D-02, 2.0D-01, -4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.563942 7 N s 159 -4.380283 6 N s
155 4.257228 6 N s 184 -3.486960 7 N s
130 -2.874025 5 O s 39 2.724620 2 O s
101 2.624501 4 C s 99 2.385587 4 C py
69 2.169834 3 N px 161 1.901575 6 N py
Vector 98 Occ=0.000000D+00 E= 1.030015D+00
MO Center= -5.9D-02, -1.5D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.166010 7 N s 99 6.475723 4 C py
97 -5.394366 4 C s 68 4.861802 3 N s
130 -4.607128 5 O s 155 4.084393 6 N s
159 -4.059984 6 N s 101 3.601216 4 C s
16 -3.505523 1 C py 14 -3.485476 1 C s
Vector 99 Occ=0.000000D+00 E= 1.050314D+00
MO Center= -3.7D-01, -2.1D-01, -9.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.137151 3 N px 155 4.147750 6 N s
72 3.340262 3 N s 97 -3.108884 4 C s
39 3.063987 2 O s 215 2.675159 9 H s
184 2.374469 7 N s 188 -2.301323 7 N s
27 -2.262207 1 C dyy 99 2.237483 4 C py
Vector 100 Occ=0.000000D+00 E= 1.077639D+00
MO Center= -8.0D-02, 9.4D-01, -4.0D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.239648 4 C py 68 5.536757 3 N s
130 -5.537023 5 O s 159 4.292638 6 N s
69 4.111287 3 N px 128 2.926933 5 O py
101 -2.867084 4 C s 126 -2.872834 5 O s
103 2.835564 4 C py 14 2.533934 1 C s
Vector 101 Occ=0.000000D+00 E= 1.095411D+00
MO Center= -9.6D-02, 2.6D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.886195 4 C s 43 -4.850232 2 O s
155 -4.812219 6 N s 99 -3.182299 4 C py
184 2.963164 7 N s 101 2.648566 4 C s
10 2.627320 1 C s 68 -2.258274 3 N s
72 -2.255042 3 N s 12 -2.217192 1 C py
Vector 102 Occ=0.000000D+00 E= 1.109513D+00
MO Center= 9.2D-03, -2.3D-01, -7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.966785 7 N s 159 -6.333018 6 N s
188 6.359781 7 N s 10 -6.276724 1 C s
156 5.589864 6 N px 11 -5.500485 1 C px
97 5.244148 4 C s 155 -5.039184 6 N s
99 -4.684484 4 C py 185 -4.379497 7 N px
Vector 103 Occ=0.000000D+00 E= 1.118259D+00
MO Center= -3.0D-01, -8.7D-01, -3.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.858371 2 O s 101 -7.324699 4 C s
14 7.019290 1 C s 97 6.505757 4 C s
68 -6.205460 3 N s 16 5.818369 1 C py
188 -5.166704 7 N s 39 -3.897168 2 O s
155 -3.913209 6 N s 126 -3.632556 5 O s
Vector 104 Occ=0.000000D+00 E= 1.158628D+00
MO Center= -7.6D-01, -7.1D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.201136 7 N s 10 -4.919151 1 C s
159 -4.275412 6 N s 39 -3.575110 2 O s
72 3.462151 3 N s 11 -3.416851 1 C px
12 -3.212038 1 C py 14 -3.060248 1 C s
69 2.348119 3 N px 185 -1.876986 7 N px
Vector 105 Occ=0.000000D+00 E= 1.175362D+00
MO Center= -5.1D-01, 3.1D-01, -3.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.591474 2 O s 97 3.737760 4 C s
10 -3.226998 1 C s 12 2.944177 1 C py
184 -2.808821 7 N s 14 2.619766 1 C s
11 2.581527 1 C px 130 -2.400510 5 O s
126 2.330153 5 O s 41 2.067570 2 O py
Vector 106 Occ=0.000000D+00 E= 1.193353D+00
MO Center= -1.0D-01, 4.1D-01, -1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.250165 3 N s 97 -6.687746 4 C s
184 -3.807927 7 N s 159 3.753840 6 N s
99 2.744998 4 C py 156 -2.640976 6 N px
11 2.546876 1 C px 39 -2.434798 2 O s
160 -2.385273 6 N px 101 -2.356156 4 C s
Vector 107 Occ=0.000000D+00 E= 1.222300D+00
MO Center= -2.7D-01, 1.7D+00, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.998282 4 C s 68 3.976233 3 N s
184 -2.109611 7 N s 11 2.023821 1 C px
155 1.981925 6 N s 99 1.864023 4 C py
14 -1.700076 1 C s 129 -1.622245 5 O pz
71 -1.213713 3 N pz 70 -1.181347 3 N py
Vector 108 Occ=0.000000D+00 E= 1.241677D+00
MO Center= -9.0D-02, 9.1D-01, -1.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.857690 1 C s 188 -6.133313 7 N s
14 4.984663 1 C s 97 -4.632658 4 C s
39 -3.898710 2 O s 159 3.525980 6 N s
101 -3.394208 4 C s 126 2.643289 5 O s
184 -2.494547 7 N s 70 2.441511 3 N py
Vector 109 Occ=0.000000D+00 E= 1.250101D+00
MO Center= -1.2D-01, -5.3D-01, -3.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.404865 1 C s 12 7.413833 1 C py
184 -6.537229 7 N s 68 -6.074856 3 N s
126 -6.055158 5 O s 97 4.267987 4 C s
72 -3.553451 3 N s 156 3.084016 6 N px
101 3.053376 4 C s 157 -2.931976 6 N py
Vector 110 Occ=0.000000D+00 E= 1.265314D+00
MO Center= -2.4D-02, 2.7D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.334415 2 O s 10 4.337669 1 C s
12 3.635223 1 C py 97 -3.517446 4 C s
157 3.443756 6 N py 11 3.338467 1 C px
98 -2.963850 4 C px 68 -2.572924 3 N s
188 -2.290252 7 N s 155 2.129061 6 N s
Vector 111 Occ=0.000000D+00 E= 1.289091D+00
MO Center= -4.3D-01, 3.9D-01, 7.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.174266 7 N s 97 7.711361 4 C s
159 -7.285428 6 N s 10 -7.010109 1 C s
70 -6.425496 3 N py 11 6.295996 1 C px
188 5.495338 7 N s 155 5.431373 6 N s
98 -3.952480 4 C px 126 -3.329563 5 O s
Vector 112 Occ=0.000000D+00 E= 1.300798D+00
MO Center= 3.8D-02, -1.3D-01, 7.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.827218 4 C s 39 -6.445858 2 O s
12 -5.550596 1 C py 157 -3.707218 6 N py
159 -3.704653 6 N s 188 3.193974 7 N s
155 -2.758818 6 N s 41 -2.672547 2 O py
99 -2.577630 4 C py 11 -2.547501 1 C px
Vector 113 Occ=0.000000D+00 E= 1.355586D+00
MO Center= 3.0D-01, -1.4D-01, 4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.562458 7 N s 159 8.291931 6 N s
10 7.964452 1 C s 126 7.920541 5 O s
12 -6.690740 1 C py 157 6.492966 6 N py
39 -6.184500 2 O s 188 -6.170824 7 N s
99 -5.737208 4 C py 97 -4.600929 4 C s
Vector 114 Occ=0.000000D+00 E= 1.368469D+00
MO Center= 4.3D-03, 4.6D-02, -4.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.435645 1 C s 68 -4.646833 3 N s
97 -3.634768 4 C s 69 -3.335912 3 N px
155 -3.181741 6 N s 188 -2.919462 7 N s
12 2.878680 1 C py 99 -2.885139 4 C py
126 2.883402 5 O s 72 -2.399875 3 N s
Vector 115 Occ=0.000000D+00 E= 1.412366D+00
MO Center= -4.7D-01, -5.9D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.304319 3 N s 99 7.014604 4 C py
97 6.331525 4 C s 126 -5.185070 5 O s
155 4.719783 6 N s 130 -4.034342 5 O s
12 -3.715049 1 C py 156 -3.615010 6 N px
159 -3.432754 6 N s 72 3.229068 3 N s
Vector 116 Occ=0.000000D+00 E= 1.424509D+00
MO Center= -1.3D-02, -8.7D-01, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.330743 4 C s 10 6.576051 1 C s
159 -6.461475 6 N s 184 -4.956220 7 N s
101 4.360932 4 C s 68 4.044798 3 N s
157 -3.078946 6 N py 11 2.656619 1 C px
93 -2.668455 4 C s 98 2.619842 4 C px
Vector 117 Occ=0.000000D+00 E= 1.442768D+00
MO Center= 1.5D-02, 5.3D-01, -1.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.180804 5 O s 99 9.597942 4 C py
10 9.279518 1 C s 155 5.797403 6 N s
97 5.359914 4 C s 130 -4.517168 5 O s
39 4.146531 2 O s 159 3.705739 6 N s
98 -3.392682 4 C px 12 3.334159 1 C py
Vector 118 Occ=0.000000D+00 E= 1.468831D+00
MO Center= -1.7D-01, 2.5D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.675557 1 C s 68 4.204147 3 N s
99 3.895896 4 C py 188 -3.853674 7 N s
126 -3.406775 5 O s 216 -3.367392 9 H s
97 -3.213672 4 C s 72 3.042972 3 N s
161 -2.969575 6 N py 226 2.951469 10 H s
Vector 119 Occ=0.000000D+00 E= 1.479190D+00
MO Center= -8.2D-01, -6.8D-02, -9.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.399929 5 O s 98 4.969152 4 C px
99 -4.934029 4 C py 159 -4.837599 6 N s
155 -4.657199 6 N s 216 2.919744 9 H s
39 2.688664 2 O s 156 2.436634 6 N px
128 -2.330674 5 O py 184 1.958662 7 N s
Vector 120 Occ=0.000000D+00 E= 1.520411D+00
MO Center= -9.3D-02, 3.2D-01, -2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.053416 4 C s 184 6.916088 7 N s
99 -4.800138 4 C py 126 4.724838 5 O s
70 -4.083858 3 N py 72 -3.991044 3 N s
155 -3.874654 6 N s 157 3.854518 6 N py
93 -3.077838 4 C s 114 -2.898500 4 C dyy
Vector 121 Occ=0.000000D+00 E= 1.548175D+00
MO Center= 2.2D-02, 8.5D-01, -4.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.768916 4 C s 72 -6.009737 3 N s
101 5.613338 4 C s 93 -5.539052 4 C s
126 5.306413 5 O s 111 -4.988346 4 C dxx
159 -4.707193 6 N s 70 4.440732 3 N py
39 -4.035681 2 O s 114 -4.001439 4 C dyy
Vector 122 Occ=0.000000D+00 E= 1.560053D+00
MO Center= 6.6D-02, -2.0D-01, 3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.013119 4 C s 10 11.042337 1 C s
68 -10.100821 3 N s 99 -7.714154 4 C py
72 -7.297027 3 N s 69 -6.080083 3 N px
156 5.975737 6 N px 155 -5.656079 6 N s
39 3.999265 2 O s 12 3.634041 1 C py
Vector 123 Occ=0.000000D+00 E= 1.579694D+00
MO Center= 1.6D-01, 1.9D-01, -3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.681624 4 C s 99 -7.739939 4 C py
126 7.320975 5 O s 159 -6.624844 6 N s
188 6.629691 7 N s 68 -6.075659 3 N s
156 4.976687 6 N px 10 -4.826719 1 C s
69 -4.844765 3 N px 155 -4.841341 6 N s
Vector 124 Occ=0.000000D+00 E= 1.608896D+00
MO Center= 2.3D-01, -7.9D-02, 5.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.375534 6 N s 10 5.327156 1 C s
156 -4.071031 6 N px 98 -3.653630 4 C px
126 -3.610769 5 O s 159 3.262964 6 N s
225 2.775744 10 H s 157 -2.690606 6 N py
188 -2.525484 7 N s 70 -2.420808 3 N py
Vector 125 Occ=0.000000D+00 E= 1.621499D+00
MO Center= 6.9D-02, 1.1D-01, 2.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.243246 6 N s 156 -3.963742 6 N px
99 3.217381 4 C py 97 -3.070478 4 C s
159 2.818251 6 N s 70 1.938212 3 N py
188 -1.828075 7 N s 225 1.736499 10 H s
98 -1.545022 4 C px 171 1.484580 6 N dxz
Vector 126 Occ=0.000000D+00 E= 1.639019D+00
MO Center= -1.8D-01, 9.2D-02, 5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.619791 6 N s 68 -4.954200 3 N s
69 -4.498118 3 N px 156 -3.229458 6 N px
215 -3.215309 9 H s 184 2.847128 7 N s
98 -2.570315 4 C px 64 2.130204 3 N s
10 1.703160 1 C s 84 1.509784 3 N dxz
Vector 127 Occ=0.000000D+00 E= 1.728076D+00
MO Center= 5.4D-01, -5.7D-02, 3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 -1.560538 7 N dyz 173 -1.479367 6 N dyz
159 1.444739 6 N s 187 -1.232879 7 N pz
10 -1.203370 1 C s 155 -1.181760 6 N s
171 -1.149005 6 N dxz 101 -1.137777 4 C s
206 1.060218 8 H s 200 1.022577 7 N dxz
Vector 128 Occ=0.000000D+00 E= 1.731623D+00
MO Center= -1.2D-01, 1.3D+00, 8.0D-04, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.025996 3 N s 184 5.388756 7 N s
12 -5.343152 1 C py 69 4.404668 3 N px
10 -4.152349 1 C s 155 3.582505 6 N s
156 -3.040603 6 N px 72 2.681323 3 N s
215 2.175837 9 H s 188 2.103645 7 N s
Vector 129 Occ=0.000000D+00 E= 1.819796D+00
MO Center= 3.5D-01, 1.7D-01, 2.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.700556 3 N s 97 -6.923901 4 C s
10 -5.115489 1 C s 184 4.903111 7 N s
155 3.827446 6 N s 69 2.791439 3 N px
185 -2.642084 7 N px 12 -2.369395 1 C py
6 -2.340739 1 C s 98 -2.235043 4 C px
Vector 130 Occ=0.000000D+00 E= 1.848195D+00
MO Center= -4.4D-01, -3.7D-01, -3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.702583 6 N s 188 -2.634260 7 N s
101 -2.047542 4 C s 14 1.981546 1 C s
98 -1.877043 4 C px 70 -1.813468 3 N py
10 1.697212 1 C s 97 -1.634019 4 C s
83 -1.423293 3 N dxy 114 1.368821 4 C dyy
Vector 131 Occ=0.000000D+00 E= 1.876065D+00
MO Center= -1.1D-01, 6.9D-02, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.392537 7 N s 10 -6.410810 1 C s
14 -4.782637 1 C s 11 -4.613156 1 C px
101 4.627150 4 C s 185 -3.636094 7 N px
159 -3.484682 6 N s 70 3.390458 3 N py
69 2.847505 3 N px 68 2.807497 3 N s
Vector 132 Occ=0.000000D+00 E= 1.928067D+00
MO Center= 3.1D-01, -2.6D-01, 2.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.195845 7 N s 155 -9.985158 6 N s
68 -5.435244 3 N s 186 5.461246 7 N py
10 -5.083845 1 C s 159 4.919798 6 N s
157 4.794492 6 N py 188 -4.512384 7 N s
12 -3.683348 1 C py 97 3.617482 4 C s
Vector 133 Occ=0.000000D+00 E= 1.950587D+00
MO Center= 2.2D-01, -2.8D-02, -2.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.005182 3 N s 184 7.951313 7 N s
12 -3.298689 1 C py 27 -3.170989 1 C dyy
188 -2.985276 7 N s 186 2.792907 7 N py
215 -2.403193 9 H s 87 -2.384307 3 N dzz
155 2.274200 6 N s 6 -2.252903 1 C s
Vector 134 Occ=0.000000D+00 E= 1.997374D+00
MO Center= 2.0D-01, -4.4D-01, 3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.784904 6 N s 155 -6.304953 6 N s
188 -5.317082 7 N s 184 -4.718219 7 N s
11 3.114571 1 C px 185 3.026575 7 N px
68 2.833508 3 N s 225 2.579774 10 H s
161 -2.301544 6 N py 10 2.145796 1 C s
Vector 135 Occ=0.000000D+00 E= 2.016446D+00
MO Center= 3.4D-01, 2.3D-01, -1.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.280703 6 N s 184 -10.820045 7 N s
159 -6.683975 6 N s 101 3.791747 4 C s
11 3.401014 1 C px 185 3.220165 7 N px
14 -3.103759 1 C s 188 3.079501 7 N s
174 -2.799054 6 N dzz 98 -2.695772 4 C px
Vector 136 Occ=0.000000D+00 E= 2.021100D+00
MO Center= -1.9D-01, -2.4D-01, -1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.052107 6 N s 11 2.814569 1 C px
98 -2.070393 4 C px 70 -1.957868 3 N py
184 -1.868491 7 N s 157 1.737942 6 N py
185 1.708297 7 N px 83 -1.456430 3 N dxy
68 1.398256 3 N s 186 1.369597 7 N py
Vector 137 Occ=0.000000D+00 E= 2.043661D+00
MO Center= -1.3D-01, -5.8D-01, 2.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.909885 3 N s 159 7.927644 6 N s
155 -5.844969 6 N s 188 -4.884304 7 N s
97 -4.188784 4 C s 72 -2.633362 3 N s
160 -2.613719 6 N px 215 -2.605020 9 H s
161 -2.559518 6 N py 225 2.495920 10 H s
Vector 138 Occ=0.000000D+00 E= 2.133884D+00
MO Center= 3.8D-01, 3.4D-01, 4.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.231842 6 N s 188 -6.219627 7 N s
114 5.228349 4 C dyy 68 -3.867095 3 N s
215 3.347661 9 H s 126 -3.301280 5 O s
225 3.146531 10 H s 186 2.842662 7 N py
72 2.697921 3 N s 190 -2.616734 7 N py
Vector 139 Occ=0.000000D+00 E= 2.138285D+00
MO Center= 1.2D-01, 1.6D-01, -5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.028120 7 N s 215 4.430666 9 H s
225 4.322711 10 H s 10 -4.002835 1 C s
82 -3.496583 3 N dxx 114 3.492704 4 C dyy
99 3.073791 4 C py 126 -3.062401 5 O s
39 -2.790092 2 O s 155 -2.598447 6 N s
Vector 140 Occ=0.000000D+00 E= 2.202215D+00
MO Center= 4.0D-02, 3.6D-02, -8.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.946359 7 N s 184 6.811958 7 N s
68 -5.457590 3 N s 39 3.893382 2 O s
25 2.971968 1 C dxy 205 -2.970738 8 H s
159 2.788917 6 N s 64 2.470653 3 N s
72 2.342990 3 N s 157 2.232638 6 N py
Vector 141 Occ=0.000000D+00 E= 2.225762D+00
MO Center= 1.4D-01, 2.7D-01, 2.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.527873 7 N s 188 -7.985655 7 N s
155 -4.742724 6 N s 159 4.752941 6 N s
68 -4.218414 3 N s 14 3.615954 1 C s
101 -3.610908 4 C s 25 2.832916 1 C dxy
180 -2.776495 7 N s 198 -2.364494 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.262788D+00
MO Center= 1.0D-03, -5.4D-01, -2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.719009 2 O s 205 -3.358483 8 H s
155 3.059367 6 N s 188 -2.925999 7 N s
12 2.302053 1 C py 25 -1.961594 1 C dxy
112 1.863831 4 C dxy 42 1.836828 2 O pz
184 1.788309 7 N s 201 -1.685805 7 N dyy
Vector 143 Occ=0.000000D+00 E= 2.288095D+00
MO Center= -1.9D-01, -7.1D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.194342 7 N s 188 -5.437573 7 N s
155 -4.103250 6 N s 205 3.975869 8 H s
39 -3.691504 2 O s 215 -3.687398 9 H s
14 3.555040 1 C s 159 3.320114 6 N s
101 -2.846557 4 C s 99 -2.435602 4 C py
Vector 144 Occ=0.000000D+00 E= 2.300941D+00
MO Center= -8.0D-02, -7.2D-01, -5.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -4.727116 8 H s 39 4.454721 2 O s
155 -3.763505 6 N s 10 3.345353 1 C s
42 2.811198 2 O pz 184 -2.575502 7 N s
27 -2.485748 1 C dyy 114 2.283973 4 C dyy
68 -2.163215 3 N s 14 -1.993671 1 C s
Vector 145 Occ=0.000000D+00 E= 2.374356D+00
MO Center= 6.2D-02, -4.6D-02, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.107762 6 N s 39 -5.284202 2 O s
188 -4.826000 7 N s 155 -4.307792 6 N s
215 4.319653 9 H s 225 -4.093138 10 H s
72 -3.468539 3 N s 10 3.409385 1 C s
169 3.385567 6 N dxx 82 -3.183524 3 N dxx
Vector 146 Occ=0.000000D+00 E= 2.461587D+00
MO Center= -2.1D-01, -8.1D-01, 8.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.223440 2 O s 12 5.794666 1 C py
225 -5.222470 10 H s 41 3.596026 2 O py
156 3.578340 6 N px 169 2.719899 6 N dxx
11 2.552199 1 C px 151 2.228829 6 N s
27 -2.057160 1 C dyy 43 2.065570 2 O s
Vector 147 Occ=0.000000D+00 E= 2.597738D+00
MO Center= -3.0D-01, -9.0D-01, -4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.311576 1 C dxy 39 -3.492629 2 O s
99 -2.219985 4 C py 159 -2.124577 6 N s
188 2.114900 7 N s 126 1.903907 5 O s
12 -1.828484 1 C py 14 -1.717984 1 C s
24 1.682293 1 C dxx 41 -1.674344 2 O py
Vector 148 Occ=0.000000D+00 E= 2.665325D+00
MO Center= -5.1D-02, 9.3D-01, 4.5D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.101290 4 C dxy 188 3.249093 7 N s
159 -3.207345 6 N s 39 -3.149816 2 O s
101 2.890769 4 C s 25 2.622218 1 C dxy
14 -2.604064 1 C s 126 2.538019 5 O s
12 -1.961585 1 C py 155 1.950789 6 N s
Vector 149 Occ=0.000000D+00 E= 2.705248D+00
MO Center= -3.2D-01, 1.3D+00, -3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.310462 5 O s 99 -6.337633 4 C py
128 -5.346466 5 O py 39 -4.691460 2 O s
155 -4.194213 6 N s 93 -4.087560 4 C s
184 4.047956 7 N s 114 -3.918714 4 C dyy
12 -3.841694 1 C py 97 -2.729733 4 C s
Vector 150 Occ=0.000000D+00 E= 2.772913D+00
MO Center= -5.9D-01, -9.4D-01, 1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.419371 5 O s 184 3.649338 7 N s
99 -3.482688 4 C py 128 -2.856424 5 O py
12 -2.693927 1 C py 93 -2.328081 4 C s
10 -2.192063 1 C s 72 2.088172 3 N s
157 2.016033 6 N py 205 -2.013278 8 H s
Vector 151 Occ=0.000000D+00 E= 2.899055D+00
MO Center= -1.3D-01, 4.4D-01, -2.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.722181 3 N px 10 -1.501113 1 C s
96 1.507517 4 C pz 215 1.401777 9 H s
9 1.054513 1 C pz 92 -1.055108 4 C pz
159 -1.032283 6 N s 97 -1.014216 4 C s
73 0.882278 3 N px 99 0.869108 4 C py
Vector 152 Occ=0.000000D+00 E= 2.950469D+00
MO Center= -2.2D-01, -2.3D-01, -4.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.812506 5 O s 39 -1.468052 2 O s
9 -1.456723 1 C pz 156 -1.175822 6 N px
96 1.168586 4 C pz 12 -1.154249 1 C py
14 -1.063734 1 C s 5 0.971773 1 C pz
205 -0.956583 8 H s 159 0.939516 6 N s
Vector 153 Occ=0.000000D+00 E= 3.053426D+00
MO Center= -3.7D-01, 2.9D-01, -3.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.221537 9 H s 225 -4.082417 10 H s
69 3.802269 3 N px 156 3.597221 6 N px
159 -3.160762 6 N s 188 2.464798 7 N s
184 2.435266 7 N s 39 2.141811 2 O s
101 1.821648 4 C s 72 1.808805 3 N s
Vector 154 Occ=0.000000D+00 E= 3.178813D+00
MO Center= -1.7D-01, 2.8D-01, -7.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.065751 5 O s 39 5.395750 2 O s
184 -3.918947 7 N s 43 -3.294561 2 O s
10 2.639144 1 C s 159 2.606584 6 N s
130 -2.147296 5 O s 225 1.750309 10 H s
114 -1.647404 4 C dyy 58 -1.519677 2 O dzz
Vector 155 Occ=0.000000D+00 E= 3.231142D+00
MO Center= -1.8D-01, 1.8D+00, -2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.844496 5 O s 184 5.367649 7 N s
99 -5.235437 4 C py 155 -4.631020 6 N s
39 -4.067109 2 O s 157 2.784188 6 N py
143 -2.716703 5 O dyy 145 -2.716616 5 O dzz
156 2.632121 6 N px 140 -2.566898 5 O dxx
Vector 156 Occ=0.000000D+00 E= 3.256267D+00
MO Center= -2.6D-01, -6.9D-01, -6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.311884 2 O s 126 -2.246988 5 O s
43 -2.040371 2 O s 12 1.943388 1 C py
114 1.937204 4 C dyy 69 -1.691357 3 N px
72 -1.585721 3 N s 58 -1.523415 2 O dzz
68 -1.454993 3 N s 157 1.430817 6 N py
Vector 157 Occ=0.000000D+00 E= 3.273197D+00
MO Center= -2.7D-01, -9.5D-01, -8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.204968 2 O s 43 -2.538095 2 O s
126 -2.432756 5 O s 12 2.187019 1 C py
101 2.111610 4 C s 58 -1.844949 2 O dzz
184 -1.683964 7 N s 53 -1.629825 2 O dxx
56 -1.579270 2 O dyy 159 -1.469874 6 N s
Vector 158 Occ=0.000000D+00 E= 3.315799D+00
MO Center= -1.4D-01, 6.8D-01, -3.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 1.595025 4 C dxz 184 -1.559836 7 N s
10 1.450552 1 C s 39 1.352541 2 O s
113 -1.187114 4 C dxz 11 0.960464 1 C px
72 0.942633 3 N s 43 -0.909157 2 O s
20 0.622498 1 C dxz 41 0.624718 2 O py
Vector 159 Occ=0.000000D+00 E= 3.352955D+00
MO Center= -2.0D-01, 2.0D-01, -1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.798207 1 C s 159 1.520533 6 N s
215 1.406287 9 H s 109 -1.295294 4 C dyz
99 1.195669 4 C py 69 1.174204 3 N px
184 -1.054905 7 N s 126 -1.007129 5 O s
22 0.991304 1 C dyz 68 -0.731168 3 N s
Vector 160 Occ=0.000000D+00 E= 3.392426D+00
MO Center= -2.4D-01, 5.6D-01, -2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.336561 4 C s 68 -4.313548 3 N s
155 -2.613536 6 N s 99 -2.509764 4 C py
43 -1.575694 2 O s 116 -1.434421 4 C dzz
39 1.391019 2 O s 11 -1.319123 1 C px
130 1.312931 5 O s 8 1.283560 1 C py
Vector 161 Occ=0.000000D+00 E= 3.442874D+00
MO Center= -8.2D-02, 6.3D-02, -2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.617383 6 N s 184 -5.271928 7 N s
126 -3.559627 5 O s 99 3.341200 4 C py
68 2.777161 3 N s 11 2.628149 1 C px
98 -2.621125 4 C px 156 -2.497575 6 N px
25 2.407982 1 C dxy 97 -2.273007 4 C s
Vector 162 Occ=0.000000D+00 E= 3.462621D+00
MO Center= -2.2D-01, 3.4D-02, -5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.540269 1 C s 184 -3.479251 7 N s
12 2.721934 1 C py 126 -1.939032 5 O s
11 1.792833 1 C px 99 1.433442 4 C py
225 -1.384256 10 H s 205 1.311208 8 H s
188 -1.262745 7 N s 115 -1.140158 4 C dyz
Vector 163 Occ=0.000000D+00 E= 3.499215D+00
MO Center= -2.5D-01, -3.7D-01, -1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.694095 1 C s 188 -1.692235 7 N s
112 -1.682714 4 C dxy 68 1.431214 3 N s
39 -1.298627 2 O s 22 -1.247329 1 C dyz
98 1.177829 4 C px 28 1.113869 1 C dyz
24 1.018129 1 C dxx 156 0.999987 6 N px
Vector 164 Occ=0.000000D+00 E= 3.533894D+00
MO Center= 5.7D-02, 6.7D-01, -2.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.650684 3 N s 97 -3.204547 4 C s
70 2.383310 3 N py 184 2.291086 7 N s
94 2.215362 4 C px 69 2.068513 3 N px
225 1.984563 10 H s 39 1.931217 2 O s
98 1.880413 4 C px 112 -1.756069 4 C dxy
Vector 165 Occ=0.000000D+00 E= 3.554856D+00
MO Center= -5.7D-02, -7.5D-02, -1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.151579 1 C s 72 -4.117568 3 N s
68 -3.850817 3 N s 69 -3.610027 3 N px
215 -2.829997 9 H s 155 -2.692679 6 N s
159 2.645864 6 N s 112 2.237276 4 C dxy
99 -2.159976 4 C py 12 2.004295 1 C py
Vector 166 Occ=0.000000D+00 E= 3.576853D+00
MO Center= -2.2D-01, 1.1D-01, -2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.041946 1 C s 97 -3.816226 4 C s
68 -3.267756 3 N s 188 -2.664941 7 N s
70 2.632406 3 N py 155 2.639503 6 N s
12 2.530673 1 C py 159 1.956399 6 N s
25 -1.946452 1 C dxy 8 1.663672 1 C py
Vector 167 Occ=0.000000D+00 E= 3.650510D+00
MO Center= 1.1D-01, -3.8D-01, -1.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.512799 2 O s 184 -2.847416 7 N s
10 -2.312505 1 C s 8 1.840752 1 C py
155 1.808254 6 N s 7 1.684882 1 C px
41 1.595246 2 O py 185 1.573275 7 N px
11 1.449021 1 C px 27 -1.379361 1 C dyy
Vector 168 Occ=0.000000D+00 E= 3.672623D+00
MO Center= -1.2D-01, -2.8D-02, -2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.822238 5 O s 184 4.639587 7 N s
188 3.582496 7 N s 155 -3.199288 6 N s
159 -3.158185 6 N s 10 -2.937832 1 C s
68 -2.773288 3 N s 39 -2.730795 2 O s
99 -2.522108 4 C py 7 -2.261298 1 C px
Vector 169 Occ=0.000000D+00 E= 3.704692D+00
MO Center= 6.5D-01, 1.7D-01, 8.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.934843 7 N s 39 2.880347 2 O s
155 1.832694 6 N s 8 1.526885 1 C py
97 -1.467647 4 C s 159 1.390738 6 N s
156 -1.361458 6 N px 68 -1.294107 3 N s
185 1.269857 7 N px 25 -1.246769 1 C dxy
Vector 170 Occ=0.000000D+00 E= 3.766767D+00
MO Center= -3.6D-01, -1.0D+00, 2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.561405 4 C s 126 1.474109 5 O s
99 -1.351237 4 C py 10 1.229657 1 C s
155 -1.156273 6 N s 39 1.045461 2 O s
68 -0.974501 3 N s 156 0.877651 6 N px
95 -0.855194 4 C py 128 -0.842454 5 O py
Vector 171 Occ=0.000000D+00 E= 3.771682D+00
MO Center= -7.3D-01, -1.2D+00, 2.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.374059 5 O s 97 2.213561 4 C s
155 -2.111291 6 N s 159 -2.060633 6 N s
184 1.883030 7 N s 99 -1.829341 4 C py
156 1.522696 6 N px 128 -1.067225 5 O py
93 -0.991417 4 C s 24 -0.968673 1 C dxx
Vector 172 Occ=0.000000D+00 E= 3.882346D+00
MO Center= -3.5D-01, -1.3D-01, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.718241 3 N s 99 4.041121 4 C py
126 -3.495328 5 O s 155 3.401101 6 N s
69 2.955119 3 N px 97 -2.455546 4 C s
72 2.417128 3 N s 10 -2.090113 1 C s
12 -2.040737 1 C py 39 -1.949796 2 O s
Vector 173 Occ=0.000000D+00 E= 3.906292D+00
MO Center= 2.3D-01, 7.7D-01, -6.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.830974 4 C s 184 2.565651 7 N s
157 1.830356 6 N py 226 -1.785260 10 H s
112 -1.705998 4 C dxy 93 -1.690105 4 C s
111 -1.609228 4 C dxx 160 1.514117 6 N px
99 -1.442641 4 C py 188 1.431946 7 N s
Vector 174 Occ=0.000000D+00 E= 3.944467D+00
MO Center= -6.3D-01, -2.0D+00, 4.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.130859 5 O s 155 -1.921277 6 N s
99 -1.843985 4 C py 68 -1.803941 3 N s
97 1.768727 4 C s 39 -1.480296 2 O s
159 -1.400815 6 N s 10 1.307194 1 C s
69 -1.117725 3 N px 188 1.118137 7 N s
Vector 175 Occ=0.000000D+00 E= 3.958998D+00
MO Center= 1.0D+00, 3.0D-02, 3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.754040 7 N s 159 -1.467077 6 N s
183 -1.094293 7 N pz 156 1.018559 6 N px
216 0.919271 9 H s 69 0.905006 3 N px
225 -0.895315 10 H s 188 0.889566 7 N s
179 0.862955 7 N pz 160 0.828120 6 N px
Vector 176 Occ=0.000000D+00 E= 4.048400D+00
MO Center= -4.0D-02, 1.3D-01, -2.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.149041 3 N s 39 -2.168288 2 O s
25 1.737162 1 C dxy 216 1.513558 9 H s
12 -1.492455 1 C py 69 1.445081 3 N px
99 1.364339 4 C py 226 -1.285984 10 H s
73 1.273541 3 N px 126 -1.117278 5 O s
Vector 177 Occ=0.000000D+00 E= 4.086630D+00
MO Center= -3.1D-01, -1.7D-01, 8.2D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.121569 1 C s 72 -1.539159 3 N s
69 -1.291029 3 N px 157 1.083361 6 N py
159 1.070737 6 N s 98 -1.050796 4 C px
67 -1.011251 3 N pz 70 -0.873498 3 N py
215 -0.877129 9 H s 39 -0.854722 2 O s
Vector 178 Occ=0.000000D+00 E= 4.108886D+00
MO Center= 8.9D-01, 2.8D-01, 1.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.692244 6 N py 68 -1.352688 3 N s
25 1.172366 1 C dxy 10 1.127312 1 C s
155 -1.025580 6 N s 27 1.005043 1 C dyy
97 0.993900 4 C s 154 -0.969119 6 N pz
158 0.914698 6 N pz 226 -0.907610 10 H s
Vector 179 Occ=0.000000D+00 E= 4.141635D+00
MO Center= -2.6D-01, 2.5D-01, -2.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.095535 3 N s 97 -2.741195 4 C s
159 2.484230 6 N s 72 2.340308 3 N s
99 2.214929 4 C py 155 2.219306 6 N s
126 -2.150183 5 O s 69 2.014410 3 N px
12 -1.994758 1 C py 98 -1.977402 4 C px
Vector 180 Occ=0.000000D+00 E= 4.183676D+00
MO Center= -6.6D-01, -1.5D+00, 2.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.164582 3 N py 157 -1.540380 6 N py
206 1.481182 8 H s 184 -1.404051 7 N s
12 1.344403 1 C py 10 1.290776 1 C s
99 1.289919 4 C py 188 -1.279897 7 N s
155 1.161694 6 N s 25 -1.138313 1 C dxy
Vector 181 Occ=0.000000D+00 E= 4.205221D+00
MO Center= 2.2D-01, 2.1D-01, -3.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.383138 6 N s 68 3.056771 3 N s
184 2.236529 7 N s 111 -2.054971 4 C dxx
93 -1.925803 4 C s 27 -1.873090 1 C dyy
101 1.836524 4 C s 156 -1.825704 6 N px
69 1.612930 3 N px 225 -1.593316 10 H s
Vector 182 Occ=0.000000D+00 E= 4.272685D+00
MO Center= -5.9D-01, -2.6D-01, -1.9D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.160393 3 N s 99 2.880159 4 C py
155 2.842200 6 N s 114 -2.745621 4 C dyy
97 -2.235358 4 C s 156 -2.229284 6 N px
70 1.759818 3 N py 95 1.748700 4 C py
24 -1.517591 1 C dxx 83 1.491523 3 N dxy
Vector 183 Occ=0.000000D+00 E= 4.310739D+00
MO Center= 5.9D-01, 4.0D-01, 2.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.920421 4 C s 68 -4.279406 3 N s
69 -3.138768 3 N px 156 2.941905 6 N px
10 2.372560 1 C s 155 -2.244624 6 N s
99 -2.030991 4 C py 114 2.004173 4 C dyy
184 -1.710250 7 N s 112 -1.696282 4 C dxy
Vector 184 Occ=0.000000D+00 E= 4.876680D+00
MO Center= 3.3D-01, -1.5D-02, 2.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.943074 7 N s 11 -1.199079 1 C px
97 1.202464 4 C s 6 -1.168841 1 C s
185 -1.158403 7 N px 80 1.115996 3 N dyz
7 -1.089800 1 C px 24 -1.036867 1 C dxx
27 -0.959309 1 C dyy 181 -0.951731 7 N px
Vector 185 Occ=0.000000D+00 E= 4.902832D+00
MO Center= 8.5D-01, -1.4D-01, 3.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.733109 7 N s 6 2.582271 1 C s
24 2.047065 1 C dxx 27 1.769749 1 C dyy
181 1.552724 7 N px 185 1.554444 7 N px
39 -1.390570 2 O s 198 -1.276360 7 N dxx
43 1.257926 2 O s 7 1.241124 1 C px
Vector 186 Occ=0.000000D+00 E= 4.907480D+00
MO Center= 1.0D+00, -1.8D-01, 6.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.144435 6 N dxz 6 1.080884 1 C s
184 -1.050243 7 N s 194 1.045708 7 N dxz
196 1.028254 7 N dyz 97 -1.021607 4 C s
10 -0.975354 1 C s 24 0.913996 1 C dxx
171 -0.840427 6 N dxz 200 -0.759390 7 N dxz
Vector 187 Occ=0.000000D+00 E= 4.951770D+00
MO Center= 4.2D-01, -4.3D-01, 1.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.722176 1 C s 6 -1.510997 1 C s
97 -1.507388 4 C s 184 -1.352126 7 N s
155 1.310266 6 N s 196 1.227655 7 N dyz
93 1.144350 4 C s 66 -1.100153 3 N py
83 -1.090807 3 N dxy 202 -0.990993 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.967200D+00
MO Center= 5.4D-01, -3.2D-01, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.698226 1 C s 97 -1.852091 4 C s
155 1.665085 6 N s 184 -1.512169 7 N s
6 -1.177388 1 C s 66 -1.011406 3 N py
194 1.015721 7 N dxz 93 0.992597 4 C s
83 -0.858357 3 N dxy 196 -0.859651 7 N dyz
Vector 189 Occ=0.000000D+00 E= 5.013435D+00
MO Center= 1.4D-01, 3.7D-01, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.471557 3 N s 97 -1.396565 4 C s
155 1.332909 6 N s 70 1.253417 3 N py
80 1.221391 3 N dyz 184 -1.198844 7 N s
167 -1.145082 6 N dyz 157 -1.118791 6 N py
86 -1.108386 3 N dyz 99 1.025236 4 C py
Vector 190 Occ=0.000000D+00 E= 5.059200D+00
MO Center= -3.1D-01, 6.2D-02, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.901006 7 N s 68 2.255870 3 N s
10 -1.687791 1 C s 69 1.409812 3 N px
78 1.241289 3 N dxz 84 -1.181673 3 N dxz
12 -1.041305 1 C py 157 0.909141 6 N py
70 -0.832545 3 N py 186 0.765534 7 N py
Vector 191 Occ=0.000000D+00 E= 5.077334D+00
MO Center= 3.4D-01, 8.3D-02, 1.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.576797 7 N s 68 2.001284 3 N s
97 -1.678112 4 C s 10 -1.347416 1 C s
157 1.330201 6 N py 225 -1.047141 10 H s
126 0.963398 5 O s 186 0.931399 7 N py
171 -0.908290 6 N dxz 165 0.901615 6 N dxz
Vector 192 Occ=0.000000D+00 E= 5.087817D+00
MO Center= 2.7D-01, 2.2D-01, 5.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.372301 7 N s 159 -1.996890 6 N s
157 -1.849619 6 N py 155 1.682793 6 N s
186 -1.564226 7 N py 184 -1.301655 7 N s
126 -1.254230 5 O s 97 1.222110 4 C s
201 -1.055212 7 N dyy 68 -0.961367 3 N s
Vector 193 Occ=0.000000D+00 E= 5.112845D+00
MO Center= -3.9D-01, -1.0D+00, -7.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.589490 3 N s 97 -2.055684 4 C s
12 -1.402350 1 C py 184 1.379956 7 N s
10 -1.343716 1 C s 185 -1.125845 7 N px
24 -1.050321 1 C dxx 64 -1.014494 3 N s
87 -0.998210 3 N dzz 6 -0.949511 1 C s
Vector 194 Occ=0.000000D+00 E= 5.117479D+00
MO Center= -1.6D-01, 4.3D-01, -5.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.149960 9 H s 184 -1.923096 7 N s
155 -1.858381 6 N s 10 1.787865 1 C s
68 1.659535 3 N s 69 1.604124 3 N px
65 1.401991 3 N px 159 1.127658 6 N s
84 -1.120163 3 N dxz 188 -1.123170 7 N s
Vector 195 Occ=0.000000D+00 E= 5.139986D+00
MO Center= 5.8D-01, 1.9D-01, 3.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.595783 6 N s 170 -2.127701 6 N dxy
157 1.707539 6 N py 126 1.491187 5 O s
93 -1.476460 4 C s 14 -1.459142 1 C s
98 -1.384601 4 C px 156 -1.345387 6 N px
68 -1.293837 3 N s 101 1.274496 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206735D+00
MO Center= -3.6D-01, 2.1D+00, -4.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.502631 5 O pz 121 -1.214804 5 O pz
129 -0.881409 5 O pz 10 0.771413 1 C s
101 0.557673 4 C s 84 -0.530213 3 N dxz
97 0.522677 4 C s 133 0.507166 5 O pz
43 -0.476021 2 O s 104 -0.470910 4 C pz
Vector 197 Occ=0.000000D+00 E= 5.231961D+00
MO Center= -3.0D-01, 1.7D-01, 2.6D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.686319 7 N s 83 -2.766587 3 N dxy
99 -2.205688 4 C py 126 1.873437 5 O s
170 -1.680716 6 N dxy 77 1.587339 3 N dxy
12 -1.422520 1 C py 157 1.319516 6 N py
199 -1.273828 7 N dxy 155 -1.210051 6 N s
Vector 198 Occ=0.000000D+00 E= 5.276072D+00
MO Center= 8.3D-01, -8.7D-02, 4.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.640613 7 N s 155 5.542066 6 N s
159 -2.649132 6 N s 186 -2.392415 7 N py
39 2.155400 2 O s 12 2.105815 1 C py
199 1.751873 7 N dxy 188 1.695561 7 N s
11 1.348226 1 C px 190 1.338826 7 N py
Vector 199 Occ=0.000000D+00 E= 5.300275D+00
MO Center= 9.4D-01, 1.4D-01, 5.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.065651 6 N s 184 -2.790338 7 N s
99 2.025395 4 C py 186 -1.691242 7 N py
101 1.390398 4 C s 156 -1.372348 6 N px
188 1.267609 7 N s 130 -1.244000 5 O s
126 -1.118015 5 O s 157 -1.102700 6 N py
Vector 200 Occ=0.000000D+00 E= 5.367098D+00
MO Center= -4.5D-01, -7.8D-01, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.701835 7 N s 188 2.795441 7 N s
159 -2.730992 6 N s 101 2.446042 4 C s
97 2.358316 4 C s 11 -2.302121 1 C px
14 -1.921927 1 C s 185 -1.750752 7 N px
93 -1.646964 4 C s 83 1.370349 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.386783D+00
MO Center= -2.9D-01, 1.1D+00, -3.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.227827 7 N s 10 2.047653 1 C s
159 1.704287 6 N s 6 -1.227580 1 C s
14 1.232210 1 C s 70 -1.194492 3 N py
98 -1.133745 4 C px 11 1.086813 1 C px
24 -1.080856 1 C dxx 123 -1.061799 5 O px
Vector 202 Occ=0.000000D+00 E= 5.600748D+00
MO Center= 7.9D-01, -4.5D-01, 3.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.945443 7 N s 159 3.630264 6 N s
188 -3.421325 7 N s 155 -3.168628 6 N s
97 -2.514909 4 C s 25 2.425184 1 C dxy
101 -2.419552 4 C s 180 -1.840172 7 N s
14 1.679037 1 C s 225 1.521356 10 H s
Vector 203 Occ=0.000000D+00 E= 5.717381D+00
MO Center= 9.6D-02, 1.9D-01, 1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -2.430872 9 H s 159 2.392329 6 N s
72 -2.156187 3 N s 112 2.121979 4 C dxy
225 1.902002 10 H s 152 -1.793378 6 N px
184 -1.777551 7 N s 65 -1.599192 3 N px
10 1.470885 1 C s 68 1.439356 3 N s
Vector 204 Occ=0.000000D+00 E= 5.796471D+00
MO Center= 1.3D-01, 1.5D-01, 2.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.434470 7 N s 112 -1.595980 4 C dxy
98 1.557886 4 C px 114 -1.547063 4 C dyy
159 -1.462686 6 N s 25 -1.435588 1 C dxy
170 1.425163 6 N dxy 126 1.398221 5 O s
156 1.398776 6 N px 83 1.283610 3 N dxy
Vector 205 Occ=0.000000D+00 E= 5.833440D+00
MO Center= -3.4D-01, -9.3D-01, 7.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.132912 7 N s 25 -1.775574 1 C dxy
112 -1.409037 4 C dxy 38 1.322481 2 O pz
11 -1.265507 1 C px 205 -1.033829 8 H s
70 0.986268 3 N py 152 0.963630 6 N px
12 -0.954355 1 C py 58 0.936267 2 O dzz
Vector 206 Occ=0.000000D+00 E= 5.943935D+00
MO Center= 9.2D-03, -6.8D-01, 1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.240045 6 N s 27 -1.784785 1 C dyy
112 1.683322 4 C dxy 7 1.673606 1 C px
184 -1.619643 7 N s 11 1.439294 1 C px
181 1.285550 7 N px 170 1.277304 6 N dxy
169 1.210257 6 N dxx 188 -1.212121 7 N s
Vector 207 Occ=0.000000D+00 E= 5.980886D+00
MO Center= 6.4D-02, 3.5D-01, 2.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.059482 3 N s 225 2.956585 10 H s
215 -2.663519 9 H s 155 -2.124996 6 N s
170 -1.913260 6 N dxy 82 1.804529 3 N dxx
156 -1.755872 6 N px 159 1.489488 6 N s
226 1.484691 10 H s 160 -1.414328 6 N px
Vector 208 Occ=0.000000D+00 E= 6.196076D+00
MO Center= -3.9D-01, -1.6D+00, -9.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.874398 3 N s 37 1.810000 2 O py
27 -1.789077 1 C dyy 155 1.794566 6 N s
25 -1.654227 1 C dxy 8 1.444874 1 C py
7 1.108821 1 C px 33 -1.039754 2 O py
10 -1.007407 1 C s 170 0.998839 6 N dxy
Vector 209 Occ=0.000000D+00 E= 6.588786D+00
MO Center= -3.3D-01, 1.8D+00, -4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.445944 4 C dyy 95 2.852427 4 C py
124 2.393050 5 O py 93 2.150879 4 C s
112 -1.912188 4 C dxy 143 -1.693517 5 O dyy
126 -1.667058 5 O s 155 -1.576906 6 N s
128 1.463971 5 O py 159 1.373514 6 N s
Vector 210 Occ=0.000000D+00 E= 6.841858D+00
MO Center= -4.4D-01, 2.1D+00, -6.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.817246 5 O dxz 142 -0.947730 5 O dxz
138 0.484480 5 O dyz 113 0.472883 4 C dxz
49 0.469494 2 O dxz 55 -0.275768 2 O dxz
144 -0.252101 5 O dyz 51 -0.235915 2 O dyz
71 0.171606 3 N pz 86 0.172277 3 N dyz
Vector 211 Occ=0.000000D+00 E= 6.874798D+00
MO Center= -6.6D-01, -1.9D+00, -1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.783007 2 O dxz 55 -1.087469 2 O dxz
51 -0.694185 2 O dyz 136 -0.515726 5 O dxz
26 0.428725 1 C dxz 57 0.422117 2 O dyz
25 -0.404698 1 C dxy 70 0.391000 3 N py
11 -0.336000 1 C px 99 0.289321 4 C py
Vector 212 Occ=0.000000D+00 E= 6.906499D+00
MO Center= -4.2D-01, 2.3D+00, -5.8D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.302831 4 C dyy 112 -1.036707 4 C dxy
126 -0.957061 5 O s 134 -0.925763 5 O dxx
139 0.901442 5 O dzz 95 0.817646 4 C py
159 0.785542 6 N s 188 -0.699172 7 N s
93 0.648442 4 C s 99 0.648088 4 C py
Vector 213 Occ=0.000000D+00 E= 7.024170D+00
MO Center= -6.6D-01, -1.9D+00, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.360517 2 O s 51 -1.316320 2 O dyz
57 0.973495 2 O dyz 42 0.927706 2 O pz
205 -0.852405 8 H s 52 -0.714864 2 O dzz
25 -0.704051 1 C dxy 27 -0.701990 1 C dyy
49 -0.592818 2 O dxz 47 0.545918 2 O dxx
Vector 214 Occ=0.000000D+00 E= 7.088962D+00
MO Center= -4.4D-01, 2.1D+00, -6.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.894449 5 O dyz 144 -1.415527 5 O dyz
115 -0.997500 4 C dyz 129 0.533710 5 O pz
39 -0.473607 2 O s 136 -0.467294 5 O dxz
25 0.420837 1 C dxy 142 0.350704 5 O dxz
184 0.334314 7 N s 51 0.320642 2 O dyz
Vector 215 Occ=0.000000D+00 E= 7.150694D+00
MO Center= -6.7D-01, -2.1D+00, -1.7D-01, r^2= 8.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.594935 7 N s 48 -1.525720 2 O dxy
25 1.424527 1 C dxy 54 1.335338 2 O dxy
27 -1.035610 1 C dyy 180 -0.861509 7 N s
24 0.835290 1 C dxx 126 0.795390 5 O s
40 0.768352 2 O px 50 0.689311 2 O dyy
Vector 216 Occ=0.000000D+00 E= 7.243497D+00
MO Center= -6.3D-01, -1.5D+00, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.019566 2 O s 27 -1.489023 1 C dyy
205 -1.423497 8 H s 6 -1.391134 1 C s
126 1.377737 5 O s 12 1.314750 1 C py
41 1.245322 2 O py 25 -1.057992 1 C dxy
159 -1.038423 6 N s 48 -1.027723 2 O dxy
Vector 217 Occ=0.000000D+00 E= 7.305500D+00
MO Center= -4.2D-01, 2.3D+00, -5.8D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.561350 4 C dxy 135 -1.761707 5 O dxy
141 1.675359 5 O dxy 127 -1.007819 5 O px
184 -0.909986 7 N s 111 -0.668358 4 C dxx
159 0.667452 6 N s 39 -0.637235 2 O s
64 -0.636035 3 N s 151 0.634056 6 N s
Vector 218 Occ=0.000000D+00 E= 7.347991D+00
MO Center= -4.7D-01, 1.4D+00, -7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.579978 5 O s 39 -3.182862 2 O s
99 -3.084052 4 C py 128 -2.834394 5 O py
114 -2.808853 4 C dyy 184 2.418449 7 N s
159 -2.161496 6 N s 12 -1.941898 1 C py
111 -1.821044 4 C dxx 93 -1.739531 4 C s
Vector 219 Occ=0.000000D+00 E= 7.443800D+00
MO Center= -6.7D-01, -2.0D+00, -1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.061531 2 O s 126 -2.592424 5 O s
41 2.471684 2 O py 12 2.119890 1 C py
27 -1.554678 1 C dyy 6 -1.527703 1 C s
14 1.528249 1 C s 101 -1.370014 4 C s
99 1.301115 4 C py 205 1.304729 8 H s
Vector 220 Occ=0.000000D+00 E= 8.784085D+00
MO Center= -1.6D-01, -8.0D-01, -3.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.884251 1 C s 6 5.497789 1 C s
97 3.486328 4 C s 18 -3.073310 1 C dxx
23 -3.076660 1 C dzz 21 -3.042475 1 C dyy
24 -3.006282 1 C dxx 27 -2.984704 1 C dyy
29 -2.877633 1 C dzz 188 -1.973201 7 N s
Vector 221 Occ=0.000000D+00 E= 8.868099D+00
MO Center= -1.3D-01, 1.1D+00, -1.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.873625 4 C s 93 5.447372 4 C s
159 -3.772189 6 N s 114 -3.202123 4 C dyy
188 3.200245 7 N s 108 -3.046004 4 C dyy
110 -3.011037 4 C dzz 105 -2.981804 4 C dxx
116 -2.822416 4 C dzz 111 -2.782556 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272733D+01
MO Center= 1.1D+00, -1.7D-01, 5.6D-02, r^2= 9.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.055547 7 N s 155 -5.947266 6 N s
188 -5.115319 7 N s 180 4.910014 7 N s
159 4.472339 6 N s 151 -3.863800 6 N s
14 2.840569 1 C s 101 -2.585864 4 C s
197 -2.499762 7 N dzz 192 -2.487015 7 N dxx
Vector 223 Occ=0.000000D+00 E= 1.279863D+01
MO Center= -8.9D-01, 1.1D-01, -2.3D-02, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.328031 3 N s 64 6.441828 3 N s
81 -3.237160 3 N dzz 79 -3.199304 3 N dyy
76 -3.172916 3 N dxx 82 -2.950807 3 N dxx
85 -2.868344 3 N dyy 87 -2.763647 3 N dzz
72 -2.026309 3 N s 60 -1.865921 3 N s
Vector 224 Occ=0.000000D+00 E= 1.286773D+01
MO Center= 1.0D+00, 6.6D-02, 6.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.199731 6 N s 155 4.929433 6 N s
180 4.607972 7 N s 184 3.943787 7 N s
166 -2.507387 6 N dyy 168 -2.464686 6 N dzz
163 -2.424678 6 N dxx 195 -2.137700 7 N dyy
172 -2.121404 6 N dyy 197 -2.062875 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.768300D+01
MO Center= -6.4D-01, -1.4D+00, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.982724 2 O s 39 5.868629 2 O s
122 3.286900 5 O s 47 -3.030260 2 O dxx
50 -3.023760 2 O dyy 52 -3.010511 2 O dzz
126 2.714532 5 O s 43 -2.542779 2 O s
56 -2.540668 2 O dyy 53 -2.526015 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777783D+01
MO Center= -4.7D-01, 1.6D+00, -8.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.670733 5 O s 122 6.742258 5 O s
39 -3.522309 2 O s 35 -3.131600 2 O s
137 -3.034833 5 O dyy 134 -3.014701 5 O dxx
139 -3.020683 5 O dzz 99 -2.691044 4 C py
140 -2.684662 5 O dxx 145 -2.677461 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.575759D+01
MO Center= -1.2D-01, 7.8D-01, -1.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.026610 4 C s 93 4.670446 4 C s
159 -4.561101 6 N s 10 -4.300732 1 C s
89 -4.118574 4 C s 188 4.080458 7 N s
111 -3.064751 4 C dxx 114 -3.059592 4 C dyy
116 -3.018337 4 C dzz 110 -2.598526 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.581147D+01
MO Center= -1.5D-01, -5.6D-01, -3.4D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.607333 1 C s 97 6.099381 4 C s
6 4.754328 1 C s 2 -4.127324 1 C s
29 -3.063106 1 C dzz 27 -2.920474 1 C dyy
24 -2.845048 1 C dxx 23 -2.602255 1 C dzz
18 -2.504249 1 C dxx 21 -2.484844 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.025865D+01
MO Center= 8.3D-01, -2.9D-01, 4.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.851500 7 N s 180 4.217789 7 N s
188 -3.591284 7 N s 176 -3.499653 7 N s
155 3.111461 6 N s 68 2.823129 3 N s
151 2.797747 6 N s 147 -2.210273 6 N s
201 -2.175746 7 N dyy 203 -2.114812 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.114002D+01
MO Center= 1.8D-01, -8.3D-02, 2.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.434096 7 N s 68 6.088499 3 N s
155 4.917493 6 N s 188 4.825586 7 N s
159 -3.529927 6 N s 64 3.229470 3 N s
60 -3.011932 3 N s 180 -2.898394 7 N s
101 2.655867 4 C s 176 2.654332 7 N s
Vector 231 Occ=0.000000D+00 E= 5.126757D+01
MO Center= 2.3D-01, 3.8D-01, 3.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.629976 6 N s 68 -5.031868 3 N s
159 -4.819503 6 N s 151 3.495437 6 N s
147 -3.341613 6 N s 64 -3.223667 3 N s
188 3.110385 7 N s 60 2.945630 3 N s
169 -2.561582 6 N dxx 184 -2.436972 7 N s
Vector 232 Occ=0.000000D+00 E= 6.705225D+01
MO Center= -5.2D-01, 7.8D-01, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.971592 5 O s 122 4.118287 5 O s
118 -3.498962 5 O s 39 3.392875 2 O s
35 3.158522 2 O s 31 -2.569161 2 O s
117 2.190071 5 O s 140 -2.062285 5 O dxx
145 -2.061723 5 O dzz 143 -2.002242 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.742555D+01
MO Center= -6.0D-01, -6.3D-01, -1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.913697 2 O s 126 -5.443708 5 O s
35 4.149134 2 O s 31 -3.528499 2 O s
122 -2.883307 5 O s 184 -2.737666 7 N s
118 2.583400 5 O s 43 -2.501691 2 O s
30 2.196599 2 O s 99 2.199734 4 C py
center of mass
--------------
x = -0.08411684 y = 0.07346132 z = -0.05092243
moments of inertia (a.u.)
------------------
808.520610919421 -36.098780936170 -16.510528991015
-36.098780936170 237.823892028054 -10.554015625080
-16.510528991015 -10.554015625080 1037.973029846626
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.364359 2.298719 2.298719 -4.961797
1 0 1 0 -1.074042 -1.741433 -1.741433 2.408825
1 0 0 1 0.435086 1.283840 1.283840 -2.132594
2 2 0 0 -25.039500 -78.498742 -78.498742 131.957985
2 1 1 0 5.564297 -9.733400 -9.733400 25.031097
2 1 0 1 -0.384471 -4.540348 -4.540348 8.696224
2 0 2 0 -35.366045 -226.310574 -226.310574 417.255104
2 0 1 1 -3.048446 -2.493514 -2.493514 1.938582
2 0 0 2 -28.985732 -16.095326 -16.095326 3.204920
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.307332 -1.918328 -0.078153 0.001116 -0.002958 0.000266
2 O -1.286613 -4.245530 -0.331675 0.002100 -0.001398 0.000303
3 N -1.805278 0.205275 -0.059856 0.001247 0.000370 0.002874
4 C -0.223514 2.330318 -0.023054 0.004625 -0.000736 0.000780
5 O -0.802779 4.537951 -0.109721 -0.001610 0.003912 -0.000374
6 N 2.097488 1.210990 0.145594 -0.005676 -0.001807 -0.001449
7 N 2.044592 -1.384401 0.073834 -0.002192 0.002998 0.000004
8 H -1.543196 -5.013596 1.293227 -0.001225 0.000766 -0.000975
9 H -3.641502 0.275129 -0.536028 0.000741 -0.000153 -0.001180
10 H 3.765503 2.112934 0.131616 0.000875 -0.000993 -0.000249
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 15.24 |
----------------------------------------
| WALL | 0.01 | 15.27 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 7 -392.70148831 -5.1D-04 0.00420 0.00112 0.11178 0.43187 780.7
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 1.34281 0.00031
2 Stretch 1 3 1.37524 0.00057
3 Stretch 1 7 1.27878 -0.00280
4 Stretch 2 8 0.96072 -0.00102
5 Stretch 3 4 1.40198 0.00068
6 Stretch 3 9 1.00451 -0.00043
7 Stretch 4 5 1.20865 0.00420
8 Stretch 4 6 1.36651 -0.00262
9 Stretch 6 7 1.37423 -0.00104
10 Stretch 6 10 1.00348 0.00030
11 Bend 1 2 8 110.67777 0.00023
12 Bend 1 3 4 108.14330 0.00002
13 Bend 1 3 9 125.86420 -0.00012
14 Bend 1 7 6 104.02690 0.00150
15 Bend 2 1 3 121.84812 0.00122
16 Bend 2 1 7 125.76843 0.00030
17 Bend 3 1 7 112.33324 -0.00153
18 Bend 3 4 5 128.55950 0.00044
19 Bend 3 4 6 100.94405 -0.00157
20 Bend 4 3 9 123.46970 -0.00003
21 Bend 4 6 7 114.39912 0.00159
22 Bend 4 6 10 125.72899 -0.00014
23 Bend 5 4 6 130.49593 0.00113
24 Bend 7 6 10 119.54222 -0.00144
25 Torsion 1 3 4 5 176.41920 -0.00021
26 Torsion 1 3 4 6 -3.82389 0.00003
27 Torsion 1 7 6 4 -1.51270 0.00022
28 Torsion 1 7 6 10 -175.29466 0.00012
29 Torsion 2 1 3 4 -174.20299 0.00036
30 Torsion 2 1 3 9 -11.83616 -0.00009
31 Torsion 2 1 7 6 176.26068 -0.00047
32 Torsion 3 1 2 8 -95.16970 0.00048
33 Torsion 3 1 7 6 -1.18754 -0.00027
34 Torsion 3 4 6 7 3.35802 -0.00016
35 Torsion 3 4 6 10 176.69219 -0.00014
36 Torsion 4 3 1 7 3.35965 0.00015
37 Torsion 5 4 3 9 13.53417 0.00024
38 Torsion 5 4 6 7 -176.89195 0.00009
39 Torsion 5 4 6 10 -3.55777 0.00011
40 Torsion 6 4 3 9 -166.70892 0.00048
41 Torsion 7 1 2 8 87.60917 0.00077
42 Torsion 7 1 3 9 165.72648 -0.00030
Limiting step in negative mode 1 eval=-5.2D-02 grad= 4.8D-03 step=-9.0D-02
Restricting large step in mode 2 eval= 1.0D-04 step=-3.4D+00 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 782.0
Time prior to 1st pass: 782.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.6996158213 -6.95D+02 5.90D-04 1.39D-02 788.9
d= 0,ls=0.0,diis 2 -392.7014437482 -1.83D-03 1.22D-04 5.41D-04 796.1
d= 0,ls=0.0,diis 3 -392.7014985247 -5.48D-05 5.52D-05 4.23D-04 803.0
d= 0,ls=0.0,diis 4 -392.7015367462 -3.82D-05 1.93D-05 3.88D-05 810.0
d= 0,ls=0.0,diis 5 -392.7015412484 -4.50D-06 6.40D-06 4.86D-06 816.9
d= 0,ls=0.0,diis 6 -392.7015417818 -5.33D-07 2.82D-06 4.03D-07 823.8
Total DFT energy = -392.701541781801
One electron energy = -1133.533366082024
Coulomb energy = 488.458855250955
Exchange-Corr. energy = -49.814733445842
Nuclear repulsion energy = 302.187702495110
Numeric. integr. density = 51.999998051898
Total iterative time = 41.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969424D+01
MO Center= -7.2D-01, -2.2D+00, -1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553978 2 O s 31 0.464431 2 O s
39 0.025138 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960457D+01
MO Center= -4.2D-01, 2.4D+00, -6.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553960 5 O s 118 0.464536 5 O s
126 0.029756 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482586D+01
MO Center= 1.1D+00, 6.4D-01, 8.3D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560354 6 N s 147 0.458810 6 N s
155 0.038707 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481969D+01
MO Center= -9.6D-01, 1.1D-01, -3.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560343 3 N s 60 0.458806 3 N s
68 0.037217 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479854D+01
MO Center= 1.1D+00, -7.4D-01, 4.6D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560363 7 N s 176 0.458787 7 N s
184 0.041341 7 N s 188 -0.030192 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069133D+01
MO Center= -1.2D-01, 1.2D+00, -2.1D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566261 4 C s 89 0.453127 4 C s
97 0.067683 4 C s 93 0.026860 4 C s
Vector 7 Occ=2.000000D+00 E=-1.069106D+01
MO Center= -1.8D-01, -1.0D+00, -3.5D-02, r^2= 3.2D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566276 1 C s 2 0.453069 1 C s
10 0.067468 1 C s 6 0.027923 1 C s
Vector 8 Occ=2.000000D+00 E=-1.249617D+00
MO Center= -2.5D-01, -9.6D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.348832 2 O s 39 0.213554 2 O s
6 0.210413 1 C s 64 0.182663 3 N s
151 0.166862 6 N s 180 0.166164 7 N s
93 0.128869 4 C s 31 -0.119334 2 O s
122 0.095231 5 O s 10 0.089898 1 C s
Vector 9 Occ=2.000000D+00 E=-1.207445D+00
MO Center= -2.4D-01, -1.2D-01, -1.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.330176 2 O s 39 0.240125 2 O s
122 -0.240363 5 O s 93 -0.197609 4 C s
151 -0.192756 6 N s 126 -0.181292 5 O s
64 -0.120887 3 N s 31 -0.113300 2 O s
180 -0.091686 7 N s 89 0.085250 4 C s
Vector 10 Occ=2.000000D+00 E=-1.152245D+00
MO Center= -5.4D-03, 1.0D+00, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.379341 5 O s 126 0.251598 5 O s
180 -0.206615 7 N s 151 -0.182044 6 N s
35 0.147811 2 O s 118 -0.130595 5 O s
95 0.111300 4 C py 93 0.101928 4 C s
91 0.095027 4 C py 39 0.090588 2 O s
Vector 11 Occ=2.000000D+00 E=-1.048783D+00
MO Center= -2.9D-01, 1.1D-01, -3.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.421624 3 N s 151 -0.232911 6 N s
68 0.177625 3 N s 180 -0.172085 7 N s
60 -0.144855 3 N s 155 -0.122792 6 N s
59 -0.093291 3 N s 184 -0.087022 7 N s
147 0.081985 6 N s 6 0.076366 1 C s
Vector 12 Occ=2.000000D+00 E=-9.381144D-01
MO Center= 5.9D-01, 1.3D-03, 2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.300089 6 N s 180 -0.299393 7 N s
6 -0.219566 1 C s 155 0.147392 6 N s
93 0.135959 4 C s 122 -0.135068 5 O s
184 -0.126147 7 N s 35 0.101404 2 O s
147 -0.101125 6 N s 176 0.100322 7 N s
Vector 13 Occ=2.000000D+00 E=-7.682146D-01
MO Center= 3.9D-02, 1.6D-01, -8.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.259219 4 C s 152 -0.185464 6 N px
65 0.144196 3 N px 225 -0.141455 10 H s
148 -0.127502 6 N px 215 -0.124393 9 H s
66 0.122215 3 N py 151 -0.109210 6 N s
95 -0.107632 4 C py 155 -0.105522 6 N s
Vector 14 Occ=2.000000D+00 E=-7.524842D-01
MO Center= -3.2D-01, -6.3D-01, -1.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.279671 1 C s 180 -0.181064 7 N s
37 0.173687 2 O py 66 -0.129119 3 N py
153 0.129395 6 N py 94 0.125952 4 C px
33 0.117323 2 O py 68 -0.104992 3 N s
41 0.102940 2 O py 65 0.103121 3 N px
Vector 15 Occ=2.000000D+00 E=-6.755926D-01
MO Center= -5.0D-01, -6.1D-01, -3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197348 1 C py 66 -0.197585 3 N py
93 -0.159694 4 C s 62 -0.130857 3 N py
4 0.129941 1 C py 126 0.119764 5 O s
37 -0.119086 2 O py 36 -0.116861 2 O px
122 0.115581 5 O s 65 0.111983 3 N px
Vector 16 Occ=2.000000D+00 E=-6.301513D-01
MO Center= 1.2D-01, -5.9D-01, 9.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.194399 6 N py 38 0.164885 2 O pz
182 -0.160514 7 N py 149 0.127837 6 N py
39 -0.121775 2 O s 205 0.120217 8 H s
7 0.118087 1 C px 34 0.112584 2 O pz
181 -0.112291 7 N px 42 0.109912 2 O pz
Vector 17 Occ=2.000000D+00 E=-6.017861D-01
MO Center= -4.4D-02, 4.3D-01, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.203706 6 N px 94 -0.187850 4 C px
65 0.178767 3 N px 215 -0.164159 9 H s
148 0.136320 6 N px 225 0.135871 10 H s
90 -0.125270 4 C px 61 0.119017 3 N px
156 0.118310 6 N px 67 0.104824 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.847368D-01
MO Center= 1.9D-01, -1.2D-02, -7.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.138552 4 C pz 37 0.133491 2 O py
152 -0.133603 6 N px 225 -0.133900 10 H s
154 0.129273 6 N pz 67 0.123380 3 N pz
183 0.116999 7 N pz 9 0.113442 1 C pz
65 -0.111144 3 N px 8 -0.109953 1 C py
Vector 19 Occ=2.000000D+00 E=-5.355752D-01
MO Center= -3.2D-01, 2.6D-01, -8.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.203870 2 O pz 126 -0.203108 5 O s
124 -0.196211 5 O py 39 -0.163044 2 O s
42 0.155203 2 O pz 122 -0.154685 5 O s
93 0.146446 4 C s 34 0.138895 2 O pz
120 -0.138849 5 O py 96 -0.129410 4 C pz
Vector 20 Occ=2.000000D+00 E=-5.299699D-01
MO Center= -4.6D-01, 8.0D-01, -1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.240576 5 O py 126 0.238393 5 O s
122 0.192243 5 O s 95 -0.179484 4 C py
120 0.170901 5 O py 38 0.157463 2 O pz
128 0.155293 5 O py 39 -0.133290 2 O s
42 0.117283 2 O pz 93 -0.117242 4 C s
Vector 21 Occ=2.000000D+00 E=-4.518561D-01
MO Center= -5.0D-01, -1.4D+00, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.362530 2 O px 40 0.326927 2 O px
32 0.244316 2 O px 37 -0.117963 2 O py
41 -0.115147 2 O py 125 0.101836 5 O pz
97 0.095161 4 C s 182 0.093398 7 N py
180 -0.087006 7 N s 129 0.085612 5 O pz
Vector 22 Occ=2.000000D+00 E=-4.410662D-01
MO Center= 7.9D-02, 3.4D-01, -4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.241329 5 O pz 129 0.204095 5 O pz
183 -0.202088 7 N pz 187 -0.164612 7 N pz
121 0.161406 5 O pz 96 0.151051 4 C pz
179 -0.130684 7 N pz 36 -0.124831 2 O px
154 -0.120646 6 N pz 40 -0.111805 2 O px
Vector 23 Occ=2.000000D+00 E=-4.261120D-01
MO Center= 7.5D-01, -1.5D-01, 2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.262601 7 N px 180 0.239055 7 N s
185 0.218640 7 N px 184 0.217340 7 N s
177 0.184333 7 N px 123 0.158032 5 O px
182 -0.143745 7 N py 6 -0.138575 1 C s
127 0.134821 5 O px 151 -0.122733 6 N s
Vector 24 Occ=2.000000D+00 E=-4.046766D-01
MO Center= -1.9D-01, 1.2D-01, 2.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.311838 3 N pz 71 0.279755 3 N pz
154 -0.231930 6 N pz 158 -0.209213 6 N pz
63 0.201151 3 N pz 150 -0.148853 6 N pz
9 0.111337 1 C pz 69 -0.088881 3 N px
38 -0.082185 2 O pz 183 -0.081580 7 N pz
Vector 25 Occ=2.000000D+00 E=-3.569570D-01
MO Center= -1.2D-01, 1.5D+00, -3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.351843 5 O px 127 0.320004 5 O px
119 0.238528 5 O px 184 -0.165420 7 N s
66 0.139358 3 N py 112 0.138265 4 C dxy
159 -0.123659 6 N s 181 -0.108865 7 N px
182 0.106345 7 N py 152 0.098932 6 N px
Vector 26 Occ=2.000000D+00 E=-2.959222D-01
MO Center= 3.0D-01, 3.9D-01, 1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.242062 6 N pz 154 -0.234210 6 N pz
125 0.224851 5 O pz 183 0.217459 7 N pz
187 0.211667 7 N pz 129 0.207799 5 O pz
9 0.182993 1 C pz 13 0.170043 1 C pz
150 -0.152766 6 N pz 121 0.150876 5 O pz
Vector 27 Occ=0.000000D+00 E=-1.772420D-02
MO Center= -1.3D+00, -2.2D+00, 9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.555826 8 H s 188 1.543307 7 N s
101 1.261798 4 C s 16 -1.163003 1 C py
14 -1.002226 1 C s 217 -0.879881 9 H s
72 0.810281 3 N s 103 -0.452527 4 C py
159 -0.370005 6 N s 161 0.313846 6 N py
Vector 28 Occ=0.000000D+00 E= 5.376535D-03
MO Center= 4.3D-01, 2.5D-01, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.650955 10 H s 217 1.305605 9 H s
207 -1.191769 8 H s 188 -1.001493 7 N s
160 -0.796482 6 N px 72 -0.663793 3 N s
226 0.579556 10 H s 16 -0.569610 1 C py
161 -0.557338 6 N py 14 0.532935 1 C s
Vector 29 Occ=0.000000D+00 E= 1.169528D-02
MO Center= -9.0D-02, 3.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.299711 9 H s 227 -1.998333 10 H s
188 1.685853 7 N s 73 1.484280 3 N px
14 -1.473207 1 C s 160 1.374685 6 N px
159 -0.890084 6 N s 216 0.756577 9 H s
226 -0.702615 10 H s 102 0.693522 4 C px
Vector 30 Occ=0.000000D+00 E= 4.004422D-02
MO Center= -3.1D-01, -6.0D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.710812 1 C s 16 2.653396 1 C py
72 -1.858766 3 N s 159 1.563269 6 N s
17 1.413214 1 C pz 97 1.277894 4 C s
188 -1.135158 7 N s 103 1.082928 4 C py
73 -0.986940 3 N px 190 -0.920144 7 N py
Vector 31 Occ=0.000000D+00 E= 4.828953D-02
MO Center= 8.7D-02, -5.8D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.870836 1 C s 101 4.778091 4 C s
72 -2.825818 3 N s 188 -2.827967 7 N s
159 -1.988190 6 N s 10 1.802497 1 C s
207 -1.417936 8 H s 227 -1.371886 10 H s
97 1.289372 4 C s 15 1.278759 1 C px
Vector 32 Occ=0.000000D+00 E= 5.261268D-02
MO Center= 1.2D-01, -2.5D-01, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.234218 4 C s 130 -1.121509 5 O s
16 0.876018 1 C py 14 0.799557 1 C s
206 0.722796 8 H s 103 0.701455 4 C py
97 0.638607 4 C s 17 -0.598238 1 C pz
227 -0.585396 10 H s 191 0.571675 7 N pz
Vector 33 Occ=0.000000D+00 E= 6.113892D-02
MO Center= 5.0D-01, 1.1D-01, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.124468 1 C px 188 -3.062877 7 N s
16 -2.094668 1 C py 103 -1.850439 4 C py
130 1.812546 5 O s 72 1.632084 3 N s
217 1.520779 9 H s 101 -1.310468 4 C s
102 -1.231425 4 C px 159 0.992789 6 N s
Vector 34 Occ=0.000000D+00 E= 6.376617D-02
MO Center= -1.1D+00, 2.1D-02, -2.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.499434 3 N s 15 3.873423 1 C px
14 -3.022988 1 C s 103 2.539249 4 C py
130 -1.940648 5 O s 101 -1.845713 4 C s
102 -1.683457 4 C px 159 1.634934 6 N s
207 1.630067 8 H s 74 -1.567854 3 N py
Vector 35 Occ=0.000000D+00 E= 7.749705D-02
MO Center= -2.5D-01, 1.4D-01, 3.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.270492 1 C py 101 -3.170591 4 C s
14 2.699326 1 C s 188 -2.174778 7 N s
72 -2.134527 3 N s 159 1.961625 6 N s
104 -1.906990 4 C pz 17 1.627652 1 C pz
190 -1.118058 7 N py 130 0.898763 5 O s
Vector 36 Occ=0.000000D+00 E= 8.638631D-02
MO Center= -1.2D-01, 8.9D-01, 5.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.640297 1 C py 101 -2.245908 4 C s
159 2.002138 6 N s 72 -1.631776 3 N s
102 -1.559186 4 C px 43 1.483478 2 O s
207 1.292692 8 H s 104 -1.267724 4 C pz
130 0.930900 5 O s 188 -0.853313 7 N s
Vector 37 Occ=0.000000D+00 E= 9.750603D-02
MO Center= -2.9D-01, -2.4D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.903136 1 C s 101 -8.741846 4 C s
159 5.489226 6 N s 188 -5.188205 7 N s
103 4.776354 4 C py 72 4.037110 3 N s
207 -2.961628 8 H s 160 -2.539431 6 N px
43 -2.146591 2 O s 161 -1.954034 6 N py
Vector 38 Occ=0.000000D+00 E= 1.053115D-01
MO Center= -2.9D-01, 8.0D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.325284 6 N s 102 7.050156 4 C px
14 -5.165239 1 C s 72 4.941347 3 N s
101 4.151361 4 C s 217 3.736468 9 H s
15 3.172985 1 C px 227 -2.917437 10 H s
43 1.910805 2 O s 73 -1.117081 3 N px
Vector 39 Occ=0.000000D+00 E= 1.193534D-01
MO Center= 1.8D-01, -3.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.818546 4 C s 14 19.189615 1 C s
188 -16.631121 7 N s 159 13.980487 6 N s
16 11.201675 1 C py 103 8.300770 4 C py
190 -4.169619 7 N py 161 -4.114523 6 N py
43 2.988694 2 O s 72 -2.718568 3 N s
Vector 40 Occ=0.000000D+00 E= 1.336627D-01
MO Center= -5.3D-01, 4.4D-02, -7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.269125 4 C s 73 -3.853486 3 N px
14 -3.356244 1 C s 16 -2.217881 1 C py
10 2.141534 1 C s 160 -1.879454 6 N px
217 -1.855164 9 H s 103 -1.804434 4 C py
216 -1.331996 9 H s 72 -1.227270 3 N s
Vector 41 Occ=0.000000D+00 E= 1.427897D-01
MO Center= -1.8D+00, 2.1D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.385058 1 C s 159 6.400040 6 N s
188 -4.508893 7 N s 73 -4.473212 3 N px
16 4.420488 1 C py 101 -4.298544 4 C s
217 -4.087711 9 H s 10 2.715089 1 C s
103 2.601058 4 C py 72 -1.964711 3 N s
Vector 42 Occ=0.000000D+00 E= 1.448583D-01
MO Center= 1.2D+00, 5.8D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.021707 1 C s 101 -10.001411 4 C s
161 4.521374 6 N py 160 4.034491 6 N px
16 3.890542 1 C py 188 3.559005 7 N s
159 -3.458159 6 N s 103 3.242099 4 C py
227 -2.801112 10 H s 74 2.080464 3 N py
Vector 43 Occ=0.000000D+00 E= 1.542795D-01
MO Center= 1.4D+00, 4.9D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.023822 4 C s 188 -5.628274 7 N s
160 4.334114 6 N px 159 4.222884 6 N s
73 3.298022 3 N px 227 -3.250817 10 H s
14 -2.762101 1 C s 190 -2.735233 7 N py
97 2.087035 4 C s 16 -1.898423 1 C py
Vector 44 Occ=0.000000D+00 E= 1.650262D-01
MO Center= -2.7D-01, -1.1D+00, -5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.305706 6 N s 188 -5.115265 7 N s
16 4.231292 1 C py 14 -3.149873 1 C s
72 3.079110 3 N s 101 -3.086284 4 C s
190 -2.887628 7 N py 161 -2.821102 6 N py
15 2.480702 1 C px 206 2.455904 8 H s
Vector 45 Occ=0.000000D+00 E= 1.871725D-01
MO Center= 8.6D-02, -7.4D-01, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.641732 1 C s 101 -4.487489 4 C s
14 3.943675 1 C s 74 3.148990 3 N py
97 -2.274526 4 C s 188 2.255882 7 N s
102 2.194909 4 C px 190 1.721288 7 N py
189 1.490216 7 N px 207 -1.301645 8 H s
Vector 46 Occ=0.000000D+00 E= 1.937951D-01
MO Center= 6.0D-01, -5.3D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.595354 4 C s 188 3.752937 7 N s
189 -3.198422 7 N px 14 2.346492 1 C s
160 2.274063 6 N px 101 -2.153016 4 C s
15 2.099505 1 C px 159 -1.939228 6 N s
190 1.897703 7 N py 73 -1.820931 3 N px
Vector 47 Occ=0.000000D+00 E= 2.018919D-01
MO Center= 7.5D-01, -6.7D-04, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.321475 6 N s 162 -2.865194 6 N pz
72 2.583633 3 N s 101 -2.574960 4 C s
191 1.997847 7 N pz 97 -1.986444 4 C s
104 1.377975 4 C pz 73 1.257774 3 N px
43 -1.169385 2 O s 190 -1.098546 7 N py
Vector 48 Occ=0.000000D+00 E= 2.094995D-01
MO Center= -2.5D-01, -1.2D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.365756 4 C s 72 -11.181951 3 N s
159 -7.066731 6 N s 97 4.208152 4 C s
16 -3.287828 1 C py 103 -3.149616 4 C py
10 3.080536 1 C s 216 2.280644 9 H s
43 -2.092795 2 O s 207 -1.722884 8 H s
Vector 49 Occ=0.000000D+00 E= 2.299693D-01
MO Center= -6.9D-02, -2.4D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.241873 1 C py 14 3.128323 1 C s
17 -2.708485 1 C pz 190 -2.631999 7 N py
10 2.552471 1 C s 74 2.207790 3 N py
160 2.085647 6 N px 191 2.025576 7 N pz
73 -1.988091 3 N px 102 1.887606 4 C px
Vector 50 Occ=0.000000D+00 E= 2.343425D-01
MO Center= -1.1D-01, -7.5D-01, 3.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.744342 1 C s 74 4.689601 3 N py
15 -3.454071 1 C px 72 -3.241387 3 N s
101 -2.844626 4 C s 190 -2.737936 7 N py
160 2.478995 6 N px 16 2.262949 1 C py
10 2.143098 1 C s 191 -1.823936 7 N pz
Vector 51 Occ=0.000000D+00 E= 2.374079D-01
MO Center= -1.3D-01, -1.7D-01, 2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.512906 6 N s 72 7.887978 3 N s
14 -3.888285 1 C s 101 3.876472 4 C s
16 -3.743564 1 C py 102 3.612024 4 C px
161 -3.522780 6 N py 226 2.743643 10 H s
73 2.225647 3 N px 190 1.980868 7 N py
Vector 52 Occ=0.000000D+00 E= 2.458924D-01
MO Center= -2.1D-01, -1.2D+00, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.053760 6 N s 14 -7.882473 1 C s
16 -4.509173 1 C py 10 -4.326153 1 C s
161 -4.271165 6 N py 15 -3.831004 1 C px
97 -3.684748 4 C s 188 -3.569067 7 N s
190 -3.290420 7 N py 73 3.062393 3 N px
Vector 53 Occ=0.000000D+00 E= 2.650522D-01
MO Center= -1.3D-02, 1.4D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.206884 6 N s 188 -6.563188 7 N s
73 -6.045164 3 N px 216 -5.632254 9 H s
226 -4.537582 10 H s 97 4.221258 4 C s
160 3.454880 6 N px 10 3.107926 1 C s
14 2.375217 1 C s 75 -1.963593 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.699001D-01
MO Center= 5.3D-02, -6.2D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.346769 6 N s 188 -6.791839 7 N s
190 -5.640346 7 N py 161 -4.442673 6 N py
16 2.849190 1 C py 45 -2.347559 2 O py
15 -1.974750 1 C px 189 -1.960837 7 N px
97 1.818051 4 C s 130 -1.530164 5 O s
Vector 55 Occ=0.000000D+00 E= 2.814556D-01
MO Center= -3.9D-01, -2.0D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.836934 1 C s 188 -9.435151 7 N s
101 -5.482650 4 C s 74 4.894332 3 N py
206 -3.939503 8 H s 161 -3.380787 6 N py
46 3.138623 2 O pz 102 2.725940 4 C px
43 2.512171 2 O s 226 2.463008 10 H s
Vector 56 Occ=0.000000D+00 E= 2.915734D-01
MO Center= -1.6D-01, 5.1D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.071128 6 N s 188 -16.464193 7 N s
101 -10.839702 4 C s 14 9.631156 1 C s
72 -8.057767 3 N s 190 -6.744833 7 N py
16 6.349209 1 C py 216 3.554449 9 H s
10 3.128483 1 C s 184 2.828579 7 N s
Vector 57 Occ=0.000000D+00 E= 3.027734D-01
MO Center= -1.2D-01, -3.2D-01, -8.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.587588 3 N s 188 7.955243 7 N s
161 5.630319 6 N py 190 5.353520 7 N py
101 -4.645758 4 C s 159 -3.837791 6 N s
130 -3.388765 5 O s 16 -3.292815 1 C py
43 -2.730055 2 O s 14 2.337495 1 C s
Vector 58 Occ=0.000000D+00 E= 3.053215D-01
MO Center= 3.0D-02, 8.4D-02, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.664779 7 N s 159 -15.380844 6 N s
161 8.825872 6 N py 190 7.746443 7 N py
72 -6.704962 3 N s 216 4.164600 9 H s
73 4.122465 3 N px 206 -3.824014 8 H s
102 -3.800281 4 C px 43 3.456172 2 O s
Vector 59 Occ=0.000000D+00 E= 3.220130D-01
MO Center= -1.4D-02, 8.3D-01, -3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.137336 7 N s 159 -12.310279 6 N s
72 -6.506946 3 N s 190 5.879245 7 N py
43 4.083902 2 O s 206 -3.160365 8 H s
10 -3.095170 1 C s 46 2.887519 2 O pz
161 2.667687 6 N py 104 2.601839 4 C pz
Vector 60 Occ=0.000000D+00 E= 3.271602D-01
MO Center= 4.4D-02, 4.1D-01, 6.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.429454 6 N s 101 -9.226522 4 C s
14 7.171141 1 C s 72 -6.919342 3 N s
73 -6.349468 3 N px 161 -6.172042 6 N py
160 -5.707947 6 N px 188 -4.962183 7 N s
16 4.242673 1 C py 103 4.095194 4 C py
Vector 61 Occ=0.000000D+00 E= 3.384142D-01
MO Center= -1.7D-02, 1.2D+00, 9.8D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.526957 6 N s 188 -20.830238 7 N s
190 -7.472968 7 N py 161 -7.068875 6 N py
101 -4.137966 4 C s 14 4.030700 1 C s
160 3.996008 6 N px 102 -3.686469 4 C px
131 2.951817 5 O px 226 -2.794254 10 H s
Vector 62 Occ=0.000000D+00 E= 3.447582D-01
MO Center= -1.3D-01, 1.8D+00, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.537373 6 N s 188 -28.450592 7 N s
14 25.536579 1 C s 101 -25.047628 4 C s
103 12.345319 4 C py 16 10.496530 1 C py
190 -7.467402 7 N py 161 -6.253711 6 N py
97 -6.205712 4 C s 10 4.185308 1 C s
Vector 63 Occ=0.000000D+00 E= 3.545644D-01
MO Center= 2.8D-01, 8.3D-02, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.824431 7 N s 101 14.475515 4 C s
159 -11.088693 6 N s 14 -10.703509 1 C s
16 -9.950160 1 C py 160 -7.834542 6 N px
190 6.704463 7 N py 130 -6.039406 5 O s
103 -5.356868 4 C py 226 4.690625 10 H s
Vector 64 Occ=0.000000D+00 E= 3.741915D-01
MO Center= -5.1D-01, -3.6D-01, -2.5D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -9.054649 4 C s 43 8.461706 2 O s
72 6.929393 3 N s 10 -5.944788 1 C s
159 -5.644874 6 N s 16 4.373535 1 C py
14 4.332209 1 C s 73 4.083995 3 N px
97 -4.045910 4 C s 102 3.559889 4 C px
Vector 65 Occ=0.000000D+00 E= 3.888069D-01
MO Center= 5.8D-01, 6.7D-02, 8.3D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.321693 7 N s 43 -9.028506 2 O s
160 8.298784 6 N px 159 -6.732610 6 N s
97 6.594810 4 C s 72 5.434998 3 N s
226 -5.405642 10 H s 101 5.304298 4 C s
14 -3.919923 1 C s 161 3.830090 6 N py
Vector 66 Occ=0.000000D+00 E= 4.090639D-01
MO Center= -6.0D-01, 4.6D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.470259 2 O s 130 -10.625396 5 O s
74 7.480234 3 N py 188 5.989732 7 N s
161 4.933890 6 N py 190 4.578528 7 N py
206 -4.586803 8 H s 159 -4.411625 6 N s
132 4.198102 5 O py 160 -3.487429 6 N px
Vector 67 Occ=0.000000D+00 E= 4.613332D-01
MO Center= -4.0D-01, 3.8D-02, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.111148 6 N s 216 -4.792231 9 H s
188 -4.679970 7 N s 130 4.222126 5 O s
101 -3.970607 4 C s 68 -3.027055 3 N s
99 -2.963341 4 C py 73 -2.873486 3 N px
226 -2.779741 10 H s 12 2.708333 1 C py
Vector 68 Occ=0.000000D+00 E= 5.043430D-01
MO Center= -1.2D-01, -3.6D-02, 1.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.945903 6 N s 188 -16.968591 7 N s
10 13.442687 1 C s 97 -10.229495 4 C s
14 8.686511 1 C s 101 -8.703166 4 C s
190 -7.034650 7 N py 161 -5.051690 6 N py
130 5.001648 5 O s 226 -4.512740 10 H s
Vector 69 Occ=0.000000D+00 E= 5.142689D-01
MO Center= -5.5D-01, -1.6D+00, 3.9D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.854129 4 C s 10 4.785663 1 C s
206 -3.300926 8 H s 73 -2.902333 3 N px
14 2.214973 1 C s 45 -2.072079 2 O py
74 -2.000607 3 N py 43 -1.889119 2 O s
72 -1.751351 3 N s 217 -1.696381 9 H s
Vector 70 Occ=0.000000D+00 E= 5.349337D-01
MO Center= 6.2D-02, -2.8D-02, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.428041 4 C s 10 11.857210 1 C s
72 -5.912718 3 N s 101 5.235343 4 C s
159 -4.817424 6 N s 93 -3.700823 4 C s
14 3.435141 1 C s 184 -3.165202 7 N s
6 -2.778863 1 C s 11 2.788731 1 C px
Vector 71 Occ=0.000000D+00 E= 5.439311D-01
MO Center= -1.1D-01, -4.5D-01, 3.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.888485 1 C s 72 -6.118724 3 N s
97 3.720133 4 C s 101 3.485353 4 C s
6 -3.320206 1 C s 43 -3.078947 2 O s
216 2.740062 9 H s 68 -2.440205 3 N s
11 -2.039092 1 C px 206 1.871890 8 H s
Vector 72 Occ=0.000000D+00 E= 5.823652D-01
MO Center= -2.3D-01, -6.2D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.799430 6 N s 188 -9.017934 7 N s
10 5.765052 1 C s 101 -4.585192 4 C s
14 4.172498 1 C s 16 3.807110 1 C py
97 -3.072379 4 C s 206 2.803673 8 H s
190 -2.709874 7 N py 184 -2.597189 7 N s
Vector 73 Occ=0.000000D+00 E= 6.014171D-01
MO Center= -2.7D-02, -4.5D-01, 1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.188777 4 C s 10 6.920566 1 C s
101 6.016239 4 C s 159 -5.575075 6 N s
72 -5.429795 3 N s 160 3.489251 6 N px
12 3.133024 1 C py 73 -2.819432 3 N px
188 2.774342 7 N s 93 -2.595901 4 C s
Vector 74 Occ=0.000000D+00 E= 6.062187D-01
MO Center= 1.1D-01, 1.8D-01, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.834917 3 N s 14 10.474523 1 C s
68 -7.511435 3 N s 10 6.933955 1 C s
188 -6.625012 7 N s 99 -5.748894 4 C py
16 4.532520 1 C py 130 4.444731 5 O s
101 -4.416462 4 C s 12 3.754691 1 C py
Vector 75 Occ=0.000000D+00 E= 6.178971D-01
MO Center= -1.3D-01, -2.7D-01, 3.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.238425 6 N s 188 7.184273 7 N s
97 6.652880 4 C s 161 4.292822 6 N py
190 3.793696 7 N py 10 -3.678172 1 C s
226 -3.557399 10 H s 160 3.327923 6 N px
11 2.950111 1 C px 101 2.619031 4 C s
Vector 76 Occ=0.000000D+00 E= 6.385566D-01
MO Center= -3.5D-02, -5.2D-01, -5.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.573031 4 C s 10 -8.040591 1 C s
188 6.316349 7 N s 99 -5.717641 4 C py
159 -5.007390 6 N s 68 -4.906206 3 N s
72 -4.870572 3 N s 155 -4.020224 6 N s
160 3.381523 6 N px 93 -2.875926 4 C s
Vector 77 Occ=0.000000D+00 E= 6.566383D-01
MO Center= -2.7D-01, 7.9D-01, -2.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.493940 6 N s 97 -7.313933 4 C s
216 7.072524 9 H s 73 5.783651 3 N px
102 -5.346901 4 C px 72 -5.105354 3 N s
226 -4.806620 10 H s 98 -4.267873 4 C px
161 4.214850 6 N py 101 -3.915909 4 C s
Vector 78 Occ=0.000000D+00 E= 6.673254D-01
MO Center= 3.6D-01, -8.7D-03, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.376085 4 C s 188 6.662253 7 N s
11 -5.254974 1 C px 101 3.974196 4 C s
184 3.700851 7 N s 130 -3.625225 5 O s
72 -3.485057 3 N s 160 3.053202 6 N px
93 -2.985092 4 C s 226 -2.985237 10 H s
Vector 79 Occ=0.000000D+00 E= 6.942585D-01
MO Center= -3.2D-01, -4.1D-01, 4.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.492087 3 N s 72 -3.537194 3 N s
14 3.431971 1 C s 10 1.820332 1 C s
74 1.614927 3 N py 64 -1.425336 3 N s
100 -1.319194 4 C pz 188 -1.217368 7 N s
216 1.194409 9 H s 97 -1.148092 4 C s
Vector 80 Occ=0.000000D+00 E= 7.120637D-01
MO Center= -6.6D-01, 3.2D-01, -6.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.142203 3 N s 10 -4.934624 1 C s
101 -4.202043 4 C s 155 -3.787995 6 N s
184 -3.082088 7 N s 69 2.771506 3 N px
68 -2.518295 3 N s 98 2.514025 4 C px
73 2.444160 3 N px 97 -2.360136 4 C s
Vector 81 Occ=0.000000D+00 E= 7.194693D-01
MO Center= -3.2D-01, 4.0D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.171045 3 N s 68 4.496886 3 N s
97 -4.004048 4 C s 73 3.976766 3 N px
98 3.779107 4 C px 155 -3.559263 6 N s
188 -3.238192 7 N s 184 -3.146477 7 N s
101 -3.021264 4 C s 216 2.749007 9 H s
Vector 82 Occ=0.000000D+00 E= 7.319701D-01
MO Center= -1.3D-01, 9.2D-01, -2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.862286 4 C s 43 -4.871929 2 O s
98 -4.548975 4 C px 12 -4.249621 1 C py
10 4.167051 1 C s 130 -4.102258 5 O s
160 -3.749565 6 N px 226 3.033952 10 H s
72 -2.765782 3 N s 184 2.675552 7 N s
Vector 83 Occ=0.000000D+00 E= 7.491601D-01
MO Center= -1.7D-01, 2.1D-01, 3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.461168 4 C s 14 -8.177009 1 C s
99 6.649591 4 C py 43 6.578650 2 O s
12 6.292585 1 C py 130 -5.555781 5 O s
159 -4.320464 6 N s 155 3.767252 6 N s
184 -3.514107 7 N s 70 3.208171 3 N py
Vector 84 Occ=0.000000D+00 E= 7.627186D-01
MO Center= 5.9D-01, 2.2D-01, 2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.674873 3 N s 188 -4.588887 7 N s
159 -4.161855 6 N s 72 3.956586 3 N s
184 2.886367 7 N s 11 2.659215 1 C px
155 2.567396 6 N s 101 2.069002 4 C s
99 1.988172 4 C py 69 1.968788 3 N px
Vector 85 Occ=0.000000D+00 E= 7.744758D-01
MO Center= 1.9D-01, -1.1D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.882204 6 N s 184 5.475530 7 N s
159 -3.349817 6 N s 188 -3.324895 7 N s
160 3.022176 6 N px 43 -2.662223 2 O s
14 2.626726 1 C s 73 2.473736 3 N px
226 -2.439347 10 H s 151 -2.115296 6 N s
Vector 86 Occ=0.000000D+00 E= 7.908057D-01
MO Center= 7.7D-01, 1.6D-01, -9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.427727 6 N s 97 -6.521750 4 C s
160 -3.870656 6 N px 188 -3.777450 7 N s
161 -3.627908 6 N py 10 -3.324252 1 C s
226 3.224022 10 H s 101 -3.043365 4 C s
184 2.702595 7 N s 155 -2.525302 6 N s
Vector 87 Occ=0.000000D+00 E= 8.198813D-01
MO Center= -4.9D-02, -1.9D-02, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.644231 3 N s 10 -5.822983 1 C s
97 -5.791619 4 C s 14 -3.873305 1 C s
101 3.459904 4 C s 72 -3.314439 3 N s
64 -3.243720 3 N s 184 -3.211261 7 N s
226 3.090239 10 H s 130 2.835867 5 O s
Vector 88 Occ=0.000000D+00 E= 8.330431D-01
MO Center= 4.0D-02, 2.5D-01, 2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.303874 3 N s 10 8.133955 1 C s
184 -7.065683 7 N s 155 -6.357385 6 N s
160 -6.261946 6 N px 73 -6.143062 3 N px
159 5.457791 6 N s 68 5.052964 3 N s
216 -4.048301 9 H s 226 3.404190 10 H s
Vector 89 Occ=0.000000D+00 E= 8.400950D-01
MO Center= 5.7D-01, -8.2D-01, 2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.106695 7 N s 159 -12.426148 6 N s
97 7.722361 4 C s 101 6.825640 4 C s
14 -6.579151 1 C s 160 4.467737 6 N px
68 -3.742033 3 N s 161 3.463932 6 N py
226 -2.667500 10 H s 10 -2.508078 1 C s
Vector 90 Occ=0.000000D+00 E= 8.596943D-01
MO Center= 3.3D-01, -5.2D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.314661 6 N s 188 -10.798823 7 N s
10 6.592580 1 C s 14 6.078675 1 C s
68 -4.636573 3 N s 101 -4.617346 4 C s
155 -3.943474 6 N s 97 3.040670 4 C s
130 -2.849736 5 O s 190 -2.447532 7 N py
Vector 91 Occ=0.000000D+00 E= 8.648897D-01
MO Center= 4.1D-01, 1.9D-02, 2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.189530 6 N s 188 -9.395164 7 N s
101 -5.060620 4 C s 155 -3.726806 6 N s
14 3.637109 1 C s 184 2.820984 7 N s
161 -2.805891 6 N py 160 -2.672407 6 N px
10 2.306421 1 C s 190 -2.242286 7 N py
Vector 92 Occ=0.000000D+00 E= 8.851359D-01
MO Center= 5.8D-01, -6.3D-01, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.995501 4 C s 155 -6.706177 6 N s
188 4.810185 7 N s 184 3.523782 7 N s
130 -3.230142 5 O s 156 3.088454 6 N px
186 2.416507 7 N py 161 2.077375 6 N py
226 -2.073275 10 H s 185 -2.042613 7 N px
Vector 93 Occ=0.000000D+00 E= 9.134478D-01
MO Center= 2.9D-01, -7.7D-01, -2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.225418 6 N s 188 -13.877939 7 N s
101 -8.281937 4 C s 155 -8.291844 6 N s
184 7.546693 7 N s 14 6.404950 1 C s
190 -5.307412 7 N py 16 4.902743 1 C py
186 3.474207 7 N py 10 -3.253197 1 C s
Vector 94 Occ=0.000000D+00 E= 9.274455D-01
MO Center= -4.3D-02, -1.9D-01, -9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.152942 7 N s 159 -6.033941 6 N s
155 -4.685380 6 N s 98 4.456093 4 C px
39 4.227361 2 O s 184 4.002348 7 N s
11 -3.890514 1 C px 97 3.565584 4 C s
185 -3.038257 7 N px 157 -2.787339 6 N py
Vector 95 Occ=0.000000D+00 E= 9.428441D-01
MO Center= -1.8D-01, -3.2D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.972733 7 N s 188 -11.851402 7 N s
159 10.370065 6 N s 155 -9.542788 6 N s
14 8.415508 1 C s 101 -8.300991 4 C s
10 -8.156617 1 C s 68 5.089674 3 N s
11 -4.507764 1 C px 12 -3.819887 1 C py
Vector 96 Occ=0.000000D+00 E= 9.896628D-01
MO Center= 7.1D-02, -3.0D-01, 3.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.725213 6 N s 10 9.919950 1 C s
188 -9.349659 7 N s 155 -8.848011 6 N s
43 -8.337721 2 O s 99 -7.115117 4 C py
68 -7.016084 3 N s 130 5.458474 5 O s
97 5.373952 4 C s 190 -5.099313 7 N py
Vector 97 Occ=0.000000D+00 E= 1.002752D+00
MO Center= -3.4D-02, 1.1D-01, -4.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.215265 7 N s 39 3.061755 2 O s
101 2.666605 4 C s 184 -2.673515 7 N s
10 2.538958 1 C s 155 2.041973 6 N s
43 -1.831438 2 O s 159 -1.776378 6 N s
14 -1.639164 1 C s 130 -1.579077 5 O s
Vector 98 Occ=0.000000D+00 E= 1.027579D+00
MO Center= -7.0D-02, -1.1D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.591070 4 C py 188 6.318347 7 N s
97 -5.174640 4 C s 68 4.673238 3 N s
130 -4.665385 5 O s 155 4.184306 6 N s
14 -3.929281 1 C s 101 3.912993 4 C s
16 -3.526523 1 C py 126 -3.479540 5 O s
Vector 99 Occ=0.000000D+00 E= 1.050533D+00
MO Center= -4.2D-01, -2.6D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.952268 3 N px 155 4.035471 6 N s
72 3.450847 3 N s 39 3.048764 2 O s
184 2.882626 7 N s 97 -2.762260 4 C s
215 2.575856 9 H s 27 -2.210666 1 C dyy
226 -2.051368 10 H s 188 -1.953903 7 N s
Vector 100 Occ=0.000000D+00 E= 1.079055D+00
MO Center= -1.6D-01, 1.0D+00, -5.0D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.259238 4 C py 130 -5.639693 5 O s
68 4.944898 3 N s 159 4.707705 6 N s
69 3.969700 3 N px 101 -3.905447 4 C s
14 3.500598 1 C s 103 3.250659 4 C py
126 -3.170192 5 O s 128 3.145435 5 O py
Vector 101 Occ=0.000000D+00 E= 1.095506D+00
MO Center= -8.8D-02, 3.0D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.403383 4 C s 155 -5.164671 6 N s
43 -4.663078 2 O s 184 3.405104 7 N s
99 -3.120143 4 C py 10 2.575788 1 C s
68 -2.581635 3 N s 72 -2.257699 3 N s
101 2.147998 4 C s 11 -2.065330 1 C px
Vector 102 Occ=0.000000D+00 E= 1.106883D+00
MO Center= -8.3D-02, -2.7D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.328709 7 N s 188 6.998780 7 N s
159 -6.564142 6 N s 10 -6.412033 1 C s
11 -5.415685 1 C px 156 5.173559 6 N px
99 -4.374328 4 C py 97 4.351782 4 C s
155 -4.305071 6 N s 185 -4.245420 7 N px
Vector 103 Occ=0.000000D+00 E= 1.118128D+00
MO Center= -2.2D-01, -1.0D+00, -2.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.993739 2 O s 101 -7.224640 4 C s
97 6.959638 4 C s 14 6.764946 1 C s
68 -6.705711 3 N s 16 5.823122 1 C py
188 -4.408284 7 N s 155 -4.275238 6 N s
39 -4.157391 2 O s 126 -3.662646 5 O s
Vector 104 Occ=0.000000D+00 E= 1.155182D+00
MO Center= -7.7D-01, -7.8D-01, -1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.091020 7 N s 10 -5.308085 1 C s
159 -4.007803 6 N s 39 -3.553792 2 O s
72 3.486599 3 N s 11 -3.377283 1 C px
12 -3.354529 1 C py 14 -2.782766 1 C s
69 2.246166 3 N px 185 -1.771363 7 N px
Vector 105 Occ=0.000000D+00 E= 1.179559D+00
MO Center= -5.1D-01, 3.3D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.883623 2 O s 97 3.985455 4 C s
184 -3.436111 7 N s 10 -3.184080 1 C s
12 3.135808 1 C py 11 2.954591 1 C px
126 2.398399 5 O s 14 2.290264 1 C s
130 -2.273944 5 O s 41 2.012054 2 O py
Vector 106 Occ=0.000000D+00 E= 1.198233D+00
MO Center= -9.8D-02, 6.0D-01, -1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.110495 3 N s 97 -6.673692 4 C s
184 -4.593757 7 N s 159 3.294978 6 N s
99 3.072677 4 C py 11 2.850289 1 C px
156 -2.477118 6 N px 160 -2.168719 6 N px
188 -2.093414 7 N s 155 2.049141 6 N s
Vector 107 Occ=0.000000D+00 E= 1.219488D+00
MO Center= -2.4D-01, 1.6D+00, -2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.977730 3 N s 97 -3.644536 4 C s
11 2.309015 1 C px 184 -2.107942 7 N s
99 1.890210 4 C py 155 1.893279 6 N s
14 -1.530932 1 C s 129 -1.535520 5 O pz
70 -1.493447 3 N py 126 -1.451657 5 O s
Vector 108 Occ=0.000000D+00 E= 1.240568D+00
MO Center= -3.6D-02, 6.2D-01, -5.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.980761 1 C s 184 -4.915496 7 N s
188 -4.732956 7 N s 14 4.344494 1 C s
39 -2.861232 2 O s 12 2.721686 1 C py
43 2.289144 2 O s 68 -2.233492 3 N s
97 -2.146776 4 C s 157 -2.085863 6 N py
Vector 109 Occ=0.000000D+00 E= 1.247566D+00
MO Center= -1.5D-01, -2.5D-01, -3.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.394491 4 C s 126 -6.146403 5 O s
10 6.072477 1 C s 12 6.072413 1 C py
68 -5.763423 3 N s 184 -4.466798 7 N s
101 4.429677 4 C s 159 -3.905056 6 N s
188 3.362030 7 N s 72 -2.921847 3 N s
Vector 110 Occ=0.000000D+00 E= 1.261329D+00
MO Center= -1.1D-01, 2.2D-01, 9.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.814894 2 O s 10 4.867290 1 C s
12 4.376529 1 C py 68 -3.689258 3 N s
11 3.574756 1 C px 98 -3.301027 4 C px
157 3.239681 6 N py 97 -2.595413 4 C s
155 2.453780 6 N s 126 -2.185165 5 O s
Vector 111 Occ=0.000000D+00 E= 1.289309D+00
MO Center= -3.7D-01, 2.4D-01, 6.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.095405 1 C s 184 7.930549 7 N s
11 -6.483368 1 C px 97 -6.314763 4 C s
159 6.256159 6 N s 70 6.087279 3 N py
155 -5.708694 6 N s 188 -4.956270 7 N s
98 4.087380 4 C px 39 -3.518249 2 O s
Vector 112 Occ=0.000000D+00 E= 1.296827D+00
MO Center= -3.9D-02, -8.8D-02, 9.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.794409 4 C s 39 -5.919297 2 O s
12 -5.575705 1 C py 159 -4.290049 6 N s
188 3.801954 7 N s 157 -3.330659 6 N py
70 -3.111063 3 N py 99 -2.661303 4 C py
41 -2.498468 2 O py 10 -2.345673 1 C s
Vector 113 Occ=0.000000D+00 E= 1.352788D+00
MO Center= 3.1D-01, -1.4D-01, 3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.401191 6 N s 184 8.305677 7 N s
126 7.988783 5 O s 10 7.793559 1 C s
12 -6.825656 1 C py 188 -6.415201 7 N s
157 6.325468 6 N py 39 -6.175178 2 O s
99 -5.601664 4 C py 97 -4.664912 4 C s
Vector 114 Occ=0.000000D+00 E= 1.363748D+00
MO Center= 3.8D-02, 8.2D-02, -4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.301163 1 C s 68 -4.506730 3 N s
97 -3.826900 4 C s 69 -3.332357 3 N px
12 2.937175 1 C py 155 -2.873912 6 N s
188 -2.883561 7 N s 126 2.858899 5 O s
99 -2.738846 4 C py 72 -2.259923 3 N s
Vector 115 Occ=0.000000D+00 E= 1.405982D+00
MO Center= -5.1D-01, -1.0D+00, 2.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.898600 3 N s 99 5.271490 4 C py
97 5.097050 4 C s 126 -3.892037 5 O s
12 -3.839804 1 C py 155 3.473644 6 N s
156 -3.220277 6 N px 130 -3.170033 5 O s
206 -2.848965 8 H s 72 2.765141 3 N s
Vector 116 Occ=0.000000D+00 E= 1.424012D+00
MO Center= -8.6D-04, -6.0D-01, 7.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.143371 4 C s 159 -6.854572 6 N s
10 6.757313 1 C s 68 5.945700 3 N s
184 -5.562763 7 N s 101 4.579540 4 C s
157 -3.626643 6 N py 99 3.572350 4 C py
98 2.838834 4 C px 93 -2.798782 4 C s
Vector 117 Occ=0.000000D+00 E= 1.442547D+00
MO Center= 2.0D-02, 6.7D-01, -4.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.487876 5 O s 99 10.091754 4 C py
10 8.601231 1 C s 155 6.642737 6 N s
97 6.291911 4 C s 130 -5.071807 5 O s
39 3.792184 2 O s 69 3.710133 3 N px
98 -3.706261 4 C px 184 -3.612712 7 N s
Vector 118 Occ=0.000000D+00 E= 1.465659D+00
MO Center= -4.6D-01, 2.3D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.113103 5 O s 99 6.615565 4 C py
10 5.667711 1 C s 216 -3.962623 9 H s
188 -3.709802 7 N s 68 3.591911 3 N s
159 3.056797 6 N s 97 -2.772383 4 C s
72 2.671668 3 N s 161 -2.671330 6 N py
Vector 119 Occ=0.000000D+00 E= 1.484095D+00
MO Center= -4.4D-01, 4.0D-02, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.399784 5 O s 155 -5.250226 6 N s
98 4.861207 4 C px 39 3.507911 2 O s
99 -3.257774 4 C py 159 -3.268333 6 N s
184 2.472685 7 N s 68 2.338583 3 N s
14 2.140225 1 C s 27 -2.140677 1 C dyy
Vector 120 Occ=0.000000D+00 E= 1.524508D+00
MO Center= -7.3D-02, 2.8D-01, -6.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.999032 4 C s 184 6.542123 7 N s
126 5.412413 5 O s 99 -5.312763 4 C py
72 -4.979464 3 N s 157 3.911878 6 N py
93 -3.858704 4 C s 70 -3.835410 3 N py
155 -3.423741 6 N s 114 -3.391507 4 C dyy
Vector 121 Occ=0.000000D+00 E= 1.546999D+00
MO Center= 1.1D-01, 1.0D-01, -3.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 5.301931 6 N px 39 4.982622 2 O s
70 -4.558774 3 N py 10 4.460786 1 C s
68 -4.170112 3 N s 69 -3.920093 3 N px
226 -3.733107 10 H s 14 3.586903 1 C s
101 -3.439095 4 C s 93 3.356631 4 C s
Vector 122 Occ=0.000000D+00 E= 1.558902D+00
MO Center= -6.4D-02, 5.5D-01, 5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.481653 4 C s 10 11.428994 1 C s
72 -8.922044 3 N s 68 -8.686718 3 N s
99 -5.640896 4 C py 126 4.344697 5 O s
69 -4.292565 3 N px 101 4.303630 4 C s
93 -4.161893 4 C s 159 -4.124747 6 N s
Vector 123 Occ=0.000000D+00 E= 1.580458D+00
MO Center= 2.1D-01, 3.0D-01, -7.4D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.423135 4 C s 99 -8.948084 4 C py
126 8.624284 5 O s 159 -7.657109 6 N s
188 7.471085 7 N s 68 -6.494788 3 N s
155 -6.524409 6 N s 156 6.341025 6 N px
225 -5.207440 10 H s 69 -5.062560 3 N px
Vector 124 Occ=0.000000D+00 E= 1.612693D+00
MO Center= 1.1D-01, -1.9D-01, 4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.182098 1 C s 155 4.828829 6 N s
156 -2.905009 6 N px 68 -2.884179 3 N s
98 -2.763110 4 C px 126 -2.369606 5 O s
159 2.303309 6 N s 43 -2.287562 2 O s
39 2.221512 2 O s 27 -2.121092 1 C dyy
Vector 125 Occ=0.000000D+00 E= 1.626808D+00
MO Center= 2.1D-01, 1.0D-01, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.897700 6 N s 156 -4.304341 6 N px
184 2.343186 7 N s 97 -2.216346 4 C s
70 2.117213 3 N py 159 2.003086 6 N s
99 1.874231 4 C py 98 -1.842645 4 C px
39 -1.594802 2 O s 93 -1.584425 4 C s
Vector 126 Occ=0.000000D+00 E= 1.637064D+00
MO Center= -3.0D-01, 6.4D-02, 5.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.241854 6 N s 68 -4.359522 3 N s
69 -4.284283 3 N px 215 -3.157309 9 H s
156 -2.775163 6 N px 98 -2.441498 4 C px
184 2.146564 7 N s 64 2.061838 3 N s
10 1.964723 1 C s 84 1.789762 3 N dxz
Vector 127 Occ=0.000000D+00 E= 1.726509D+00
MO Center= 5.7D-01, 2.0D-02, 3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.595598 7 N dyz 10 1.587108 1 C s
173 1.514853 6 N dyz 68 -1.379309 3 N s
101 1.283794 4 C s 159 -1.195896 6 N s
187 1.189080 7 N pz 171 1.161615 6 N dxz
158 -0.968893 6 N pz 200 -0.928519 7 N dxz
Vector 128 Occ=0.000000D+00 E= 1.736518D+00
MO Center= -1.3D-01, 1.3D+00, 2.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.150127 3 N s 12 -5.224064 1 C py
184 5.033798 7 N s 69 4.612683 3 N px
10 -4.213100 1 C s 155 3.547604 6 N s
156 -3.042797 6 N px 72 2.787273 3 N s
215 2.321747 9 H s 188 2.031727 7 N s
Vector 129 Occ=0.000000D+00 E= 1.824230D+00
MO Center= 3.9D-01, 2.5D-01, 3.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.540035 3 N s 97 -6.974210 4 C s
10 -4.962768 1 C s 184 4.914560 7 N s
155 3.761293 6 N s 69 2.861148 3 N px
185 -2.607832 7 N px 98 -2.496237 4 C px
6 -2.406460 1 C s 12 -2.376568 1 C py
Vector 130 Occ=0.000000D+00 E= 1.849882D+00
MO Center= -4.1D-01, -5.6D-01, -3.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.516545 6 N s 188 -2.958502 7 N s
10 2.857675 1 C s 14 2.021424 1 C s
101 -1.871733 4 C s 184 -1.727257 7 N s
11 1.426333 1 C px 70 -1.337145 3 N py
55 -1.309063 2 O dxz 98 -1.285337 4 C px
Vector 131 Occ=0.000000D+00 E= 1.873108D+00
MO Center= -2.2D-01, 1.0D-01, -3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.963289 7 N s 10 -5.857906 1 C s
14 -5.039339 1 C s 101 4.983714 4 C s
11 -4.376331 1 C px 159 -3.900584 6 N s
70 3.719607 3 N py 185 -3.169518 7 N px
188 3.047942 7 N s 68 2.865693 3 N s
Vector 132 Occ=0.000000D+00 E= 1.925093D+00
MO Center= 4.2D-01, -4.0D-01, 3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.899139 7 N s 155 -9.548650 6 N s
186 5.652701 7 N py 10 -5.486183 1 C s
157 4.889189 6 N py 159 4.381620 6 N s
68 -4.297172 3 N s 188 -4.160144 7 N s
12 -4.045287 1 C py 185 -3.889270 7 N px
Vector 133 Occ=0.000000D+00 E= 1.948180D+00
MO Center= 1.2D-01, 8.6D-02, -2.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.578506 3 N s 184 6.292471 7 N s
27 -3.020114 1 C dyy 12 -2.804055 1 C py
215 -2.697377 9 H s 155 2.571760 6 N s
87 -2.485180 3 N dzz 39 2.433835 2 O s
188 -2.167296 7 N s 6 -2.135058 1 C s
Vector 134 Occ=0.000000D+00 E= 1.994325D+00
MO Center= 1.5D-01, -3.4D-01, 3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.244849 6 N s 159 -7.882056 6 N s
188 5.315291 7 N s 225 -2.546921 10 H s
161 2.282630 6 N py 101 2.229290 4 C s
11 -2.063971 1 C px 185 -1.969520 7 N px
10 -1.831256 1 C s 174 -1.828903 6 N dzz
Vector 135 Occ=0.000000D+00 E= 2.016964D+00
MO Center= 3.6D-01, 1.5D-01, -7.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.562389 6 N s 184 -10.948446 7 N s
11 4.625793 1 C px 185 4.111443 7 N px
98 -3.274916 4 C px 159 -3.038375 6 N s
101 2.869903 4 C s 14 -2.321506 1 C s
174 -2.322837 6 N dzz 24 2.261048 1 C dxx
Vector 136 Occ=0.000000D+00 E= 2.020603D+00
MO Center= -2.4D-01, -3.7D-01, -4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.140921 3 N s 11 2.383122 1 C px
188 -2.241093 7 N s 70 -2.004482 3 N py
186 1.979810 7 N py 157 1.899556 6 N py
159 1.844621 6 N s 28 1.548810 1 C dyz
98 -1.540606 4 C px 114 -1.460787 4 C dyy
Vector 137 Occ=0.000000D+00 E= 2.038435D+00
MO Center= 4.9D-02, -3.1D-01, 3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.860512 3 N s 159 9.643598 6 N s
155 -9.118385 6 N s 188 -5.932324 7 N s
97 -4.082574 4 C s 225 3.292446 10 H s
101 -3.143090 4 C s 161 -3.135113 6 N py
160 -3.050035 6 N px 72 -2.846953 3 N s
Vector 138 Occ=0.000000D+00 E= 2.142081D+00
MO Center= 1.5D-01, 8.6D-02, -3.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.954276 7 N s 10 -4.490898 1 C s
99 3.582520 4 C py 215 3.377583 9 H s
225 3.359191 10 H s 68 3.231399 3 N s
82 -2.867071 3 N dxx 39 -2.653923 2 O s
130 -2.586436 5 O s 11 -2.530314 1 C px
Vector 139 Occ=0.000000D+00 E= 2.147878D+00
MO Center= 2.9D-01, 3.8D-01, 8.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.684057 6 N s 188 -6.472845 7 N s
114 5.892129 4 C dyy 184 4.366217 7 N s
215 4.372473 9 H s 225 4.206483 10 H s
126 -3.881125 5 O s 68 -3.500265 3 N s
72 3.335103 3 N s 155 -3.342918 6 N s
Vector 140 Occ=0.000000D+00 E= 2.202855D+00
MO Center= 9.2D-04, -5.5D-02, -7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.836983 7 N s 188 -6.705397 7 N s
68 -5.429220 3 N s 39 3.886321 2 O s
25 3.104688 1 C dxy 205 -2.927629 8 H s
64 2.771755 3 N s 159 2.412550 6 N s
85 2.324179 3 N dyy 82 2.266423 3 N dxx
Vector 141 Occ=0.000000D+00 E= 2.226004D+00
MO Center= 6.3D-02, 2.3D-01, 8.0D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.319039 7 N s 188 -7.225977 7 N s
155 -4.696257 6 N s 159 4.416312 6 N s
68 -3.823596 3 N s 101 -3.514756 4 C s
14 3.420027 1 C s 39 -3.093832 2 O s
25 2.722962 1 C dxy 180 -2.650274 7 N s
Vector 142 Occ=0.000000D+00 E= 2.259113D+00
MO Center= 2.8D-02, -5.3D-01, -2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.560618 2 O s 188 -3.334269 7 N s
205 -3.298817 8 H s 155 2.757468 6 N s
184 2.586735 7 N s 12 2.304738 1 C py
201 -1.786643 7 N dyy 42 1.738395 2 O pz
112 1.654503 4 C dxy 25 -1.609751 1 C dxy
Vector 143 Occ=0.000000D+00 E= 2.292460D+00
MO Center= -1.7D-01, -9.3D-01, -9.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.885065 7 N s 205 5.583532 8 H s
39 -4.961257 2 O s 188 -4.820498 7 N s
14 3.960470 1 C s 10 -3.542035 1 C s
42 -2.975991 2 O pz 215 -2.739756 9 H s
101 -2.678650 4 C s 43 2.526869 2 O s
Vector 144 Occ=0.000000D+00 E= 2.302986D+00
MO Center= -1.1D-01, -3.9D-01, -4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.491188 6 N s 27 3.255891 1 C dyy
159 -3.177468 6 N s 215 2.947542 9 H s
114 -2.343475 4 C dyy 199 2.294793 7 N dxy
70 -2.274723 3 N py 225 -1.889390 10 H s
24 -1.873293 1 C dxx 25 1.829614 1 C dxy
Vector 145 Occ=0.000000D+00 E= 2.367912D+00
MO Center= 1.1D-01, 1.5D-02, 4.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.455400 6 N s 188 -5.220475 7 N s
39 -5.008126 2 O s 155 -4.582866 6 N s
215 4.279023 9 H s 225 -4.124158 10 H s
72 -3.610192 3 N s 184 3.525668 7 N s
169 3.440886 6 N dxx 10 3.245601 1 C s
Vector 146 Occ=0.000000D+00 E= 2.462461D+00
MO Center= -2.0D-01, -9.0D-01, 8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.397090 2 O s 12 5.784933 1 C py
225 -5.165411 10 H s 41 3.690157 2 O py
156 3.529485 6 N px 11 2.815569 1 C px
169 2.595009 6 N dxx 27 -2.195733 1 C dyy
151 2.067558 6 N s 6 -2.028960 1 C s
Vector 147 Occ=0.000000D+00 E= 2.599625D+00
MO Center= -3.4D-01, -9.1D-01, -4.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.417750 2 O s 25 4.142610 1 C dxy
99 -2.214651 4 C py 159 -2.110648 6 N s
188 2.057750 7 N s 24 1.997252 1 C dxx
12 -1.888627 1 C py 126 1.702545 5 O s
41 -1.647203 2 O py 14 -1.535539 1 C s
Vector 148 Occ=0.000000D+00 E= 2.662509D+00
MO Center= -7.3D-02, 9.8D-01, -7.9D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.226481 4 C dxy 159 -3.193055 6 N s
188 3.200851 7 N s 101 3.013576 4 C s
39 -2.743274 2 O s 14 -2.696108 1 C s
25 2.480614 1 C dxy 126 2.305705 5 O s
155 2.061054 6 N s 16 -1.916063 1 C py
Vector 149 Occ=0.000000D+00 E= 2.704115D+00
MO Center= -3.5D-01, 1.2D+00, -3.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.194768 5 O s 99 -6.244870 4 C py
128 -5.301618 5 O py 39 -4.486223 2 O s
93 -4.061996 4 C s 155 -3.966481 6 N s
114 -3.945103 4 C dyy 12 -3.694300 1 C py
184 3.702895 7 N s 97 -2.813721 4 C s
Vector 150 Occ=0.000000D+00 E= 2.769053D+00
MO Center= -5.7D-01, -8.2D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.310114 5 O s 184 4.046645 7 N s
99 -3.973426 4 C py 128 -3.241446 5 O py
12 -2.921399 1 C py 93 -2.617420 4 C s
10 -2.424313 1 C s 97 -2.098967 4 C s
157 2.005904 6 N py 205 -1.955913 8 H s
Vector 151 Occ=0.000000D+00 E= 2.899448D+00
MO Center= -1.4D-01, 3.9D-01, -2.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.760408 3 N px 96 1.477867 4 C pz
215 1.471592 9 H s 10 -1.435735 1 C s
9 1.090303 1 C pz 99 1.056147 4 C py
97 -1.045614 4 C s 92 -1.033104 4 C pz
126 -0.833726 5 O s 73 0.817455 3 N px
Vector 152 Occ=0.000000D+00 E= 2.949755D+00
MO Center= -2.3D-01, -1.8D-01, -4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.742888 5 O s 39 -1.535262 2 O s
9 -1.428887 1 C pz 96 1.212443 4 C pz
12 -1.183170 1 C py 156 -1.118728 6 N px
159 1.106789 6 N s 188 -1.064767 7 N s
5 0.956377 1 C pz 14 -0.912792 1 C s
Vector 153 Occ=0.000000D+00 E= 3.052262D+00
MO Center= -3.6D-01, 3.1D-01, -3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.272841 9 H s 225 -4.128938 10 H s
69 3.876661 3 N px 156 3.548784 6 N px
159 -3.171505 6 N s 184 2.737603 7 N s
188 2.407151 7 N s 39 1.930785 2 O s
72 1.853431 3 N s 101 1.774401 4 C s
Vector 154 Occ=0.000000D+00 E= 3.183733D+00
MO Center= -2.6D-01, 2.1D-01, -8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.400710 5 O s 39 5.631227 2 O s
184 -3.608677 7 N s 43 -3.466715 2 O s
10 2.588810 1 C s 159 2.343366 6 N s
130 -2.037210 5 O s 58 -1.610788 2 O dzz
140 -1.536448 5 O dxx 143 -1.541073 5 O dyy
Vector 155 Occ=0.000000D+00 E= 3.229009D+00
MO Center= -2.3D-01, 1.5D+00, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.063561 5 O s 184 5.302036 7 N s
99 -5.236669 4 C py 39 -5.050902 2 O s
155 -4.501683 6 N s 145 -2.666071 5 O dzz
143 -2.639908 5 O dyy 140 -2.540755 5 O dxx
122 -2.456399 5 O s 157 2.466015 6 N py
Vector 156 Occ=0.000000D+00 E= 3.260815D+00
MO Center= -2.3D-01, -5.1D-01, -5.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.451774 2 O s 114 2.522506 4 C dyy
69 -2.217225 3 N px 225 -2.124803 10 H s
156 2.096793 6 N px 72 -2.064059 3 N s
43 -2.008485 2 O s 157 2.016249 6 N py
12 1.980479 1 C py 68 -1.983751 3 N s
Vector 157 Occ=0.000000D+00 E= 3.270834D+00
MO Center= -2.4D-01, -7.3D-01, -7.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.882798 2 O s 126 -2.552458 5 O s
43 -2.077798 2 O s 12 1.715568 1 C py
101 1.719849 4 C s 184 -1.718500 7 N s
58 -1.507665 2 O dzz 14 -1.293078 1 C s
53 -1.289370 2 O dxx 20 1.274116 1 C dxz
Vector 158 Occ=0.000000D+00 E= 3.321232D+00
MO Center= -1.3D-01, 6.2D-01, -4.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.908751 7 N s 107 -1.503833 4 C dxz
39 -1.277858 2 O s 10 -1.237431 1 C s
72 -1.167097 3 N s 113 1.134156 4 C dxz
11 -1.085421 1 C px 43 0.926044 2 O s
97 -0.902029 4 C s 126 0.831100 5 O s
Vector 159 Occ=0.000000D+00 E= 3.357594D+00
MO Center= -2.2D-01, 1.8D-01, -1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.459347 1 C s 184 -1.551401 7 N s
126 -1.460201 5 O s 99 1.343714 4 C py
159 1.284107 6 N s 109 -1.253336 4 C dyz
215 1.252396 9 H s 68 -1.195353 3 N s
22 0.936100 1 C dyz 69 0.874370 3 N px
Vector 160 Occ=0.000000D+00 E= 3.393275D+00
MO Center= -2.4D-01, 5.7D-01, -2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.196446 4 C s 68 -4.271716 3 N s
99 -2.372051 4 C py 155 -2.274653 6 N s
116 -1.390279 4 C dzz 43 -1.343004 2 O s
126 -1.312600 5 O s 95 1.298220 4 C py
69 -1.274047 3 N px 130 1.276795 5 O s
Vector 161 Occ=0.000000D+00 E= 3.445315D+00
MO Center= -6.9D-02, 1.6D-01, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.496925 6 N s 184 -5.101171 7 N s
99 3.377624 4 C py 126 -3.363987 5 O s
68 2.806549 3 N s 98 -2.646912 4 C px
156 -2.636239 6 N px 11 2.471354 1 C px
97 -2.410461 4 C s 25 2.310281 1 C dxy
Vector 162 Occ=0.000000D+00 E= 3.461585D+00
MO Center= -2.1D-01, 7.1D-02, -5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.663927 1 C s 184 -3.352135 7 N s
12 2.797714 1 C py 11 1.773146 1 C px
126 -1.642870 5 O s 225 -1.644788 10 H s
205 1.315394 8 H s 156 1.165136 6 N px
99 1.155994 4 C py 115 -1.134639 4 C dyz
Vector 163 Occ=0.000000D+00 E= 3.498734D+00
MO Center= -2.0D-01, -5.0D-01, -6.7D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.877710 1 C s 39 -1.735526 2 O s
184 -1.422235 7 N s 188 -1.423304 7 N s
22 -1.362860 1 C dyz 28 1.263892 1 C dyz
24 1.067506 1 C dxx 225 -1.063356 10 H s
43 1.019238 2 O s 7 0.864882 1 C px
Vector 164 Occ=0.000000D+00 E= 3.528595D+00
MO Center= -2.6D-02, 7.1D-01, -2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.454035 3 N s 97 -2.811585 4 C s
70 2.511304 3 N py 94 2.350292 4 C px
98 2.178218 4 C px 155 -2.182234 6 N s
184 1.967605 7 N s 112 -1.940755 4 C dxy
69 1.859814 3 N px 225 1.638332 10 H s
Vector 165 Occ=0.000000D+00 E= 3.549865D+00
MO Center= -8.4D-02, -9.6D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.587531 3 N s 72 4.257955 3 N s
10 -4.035630 1 C s 69 3.920725 3 N px
215 2.835552 9 H s 155 2.726743 6 N s
99 2.530101 4 C py 112 -2.388369 4 C dxy
159 -2.304734 6 N s 126 -2.184559 5 O s
Vector 166 Occ=0.000000D+00 E= 3.575563D+00
MO Center= -2.3D-01, 2.0D-01, -3.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.216963 4 C s 10 -3.584035 1 C s
68 2.845027 3 N s 70 -2.836425 3 N py
155 -2.848826 6 N s 188 2.456785 7 N s
12 -2.343718 1 C py 25 1.941085 1 C dxy
8 -1.735475 1 C py 159 -1.725633 6 N s
Vector 167 Occ=0.000000D+00 E= 3.642887D+00
MO Center= 1.4D-01, -6.2D-01, -2.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.216787 2 O s 184 -4.030026 7 N s
155 2.378799 6 N s 7 2.309731 1 C px
185 2.119393 7 N px 11 2.013947 1 C px
159 1.987033 6 N s 41 1.905453 2 O py
8 1.762814 1 C py 27 -1.637427 1 C dyy
Vector 168 Occ=0.000000D+00 E= 3.676035D+00
MO Center= -1.2D-01, 1.2D-01, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.551150 5 O s 184 4.181417 7 N s
10 -3.458088 1 C s 188 3.225571 7 N s
159 -2.885628 6 N s 155 -2.723442 6 N s
99 -2.353559 4 C py 68 -2.325687 3 N s
95 -2.106030 4 C py 215 2.020030 9 H s
Vector 169 Occ=0.000000D+00 E= 3.707544D+00
MO Center= 6.4D-01, 2.1D-01, 1.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.390883 2 O s 184 -1.868617 7 N s
68 -1.789181 3 N s 8 1.511407 1 C py
10 -1.332406 1 C s 126 1.241021 5 O s
112 1.230006 4 C dxy 97 -1.222818 4 C s
25 -1.102035 1 C dxy 155 1.069662 6 N s
Vector 170 Occ=0.000000D+00 E= 3.765142D+00
MO Center= -3.6D-01, -8.5D-01, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.766702 4 C s 10 1.625132 1 C s
126 1.554041 5 O s 99 -1.390476 4 C py
155 -1.244340 6 N s 68 -1.229472 3 N s
156 1.031014 6 N px 95 -0.966770 4 C py
128 -0.892757 5 O py 39 0.809261 2 O s
Vector 171 Occ=0.000000D+00 E= 3.779374D+00
MO Center= -7.5D-01, -1.4D+00, 2.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.346863 6 N s 126 2.274690 5 O s
184 2.056740 7 N s 155 -1.875700 6 N s
97 1.816608 4 C s 99 -1.563097 4 C py
156 1.276273 6 N px 188 1.119098 7 N s
25 1.088613 1 C dxy 24 -0.958609 1 C dxx
Vector 172 Occ=0.000000D+00 E= 3.880374D+00
MO Center= -3.7D-01, -1.1D-01, -2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.880633 3 N s 99 4.092719 4 C py
126 -3.583639 5 O s 155 3.439537 6 N s
69 3.180784 3 N px 97 -2.726963 4 C s
72 2.443231 3 N s 10 -2.186503 1 C s
12 -2.009736 1 C py 156 -1.865175 6 N px
Vector 173 Occ=0.000000D+00 E= 3.910526D+00
MO Center= 2.8D-01, 6.8D-01, -9.0D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.456705 4 C s 184 2.660138 7 N s
226 -1.758263 10 H s 112 -1.723166 4 C dxy
157 1.675675 6 N py 93 -1.631483 4 C s
111 -1.585004 4 C dxx 188 1.468299 7 N s
160 1.407901 6 N px 114 1.271566 4 C dyy
Vector 174 Occ=0.000000D+00 E= 3.944399D+00
MO Center= -6.3D-01, -2.0D+00, 4.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.985955 5 O s 97 1.919490 4 C s
155 -1.639283 6 N s 99 -1.624582 4 C py
39 -1.614692 2 O s 159 -1.308136 6 N s
68 -1.143822 3 N s 10 1.073381 1 C s
188 1.065597 7 N s 93 -0.995007 4 C s
Vector 175 Occ=0.000000D+00 E= 3.958462D+00
MO Center= 1.0D+00, 1.7D-02, 3.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.038124 7 N s 159 -1.399054 6 N s
156 1.144630 6 N px 183 -1.124279 7 N pz
97 1.111249 4 C s 126 1.025528 5 O s
225 -1.003171 10 H s 160 0.910428 6 N px
179 0.890653 7 N pz 216 0.891310 9 H s
Vector 176 Occ=0.000000D+00 E= 4.048445D+00
MO Center= -3.5D-02, 1.3D-01, -2.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.251814 3 N s 39 -2.003834 2 O s
25 1.733242 1 C dxy 216 1.470989 9 H s
99 1.459809 4 C py 69 1.438514 3 N px
12 -1.367064 1 C py 126 -1.298004 5 O s
226 -1.286851 10 H s 73 1.227673 3 N px
Vector 177 Occ=0.000000D+00 E= 4.085098D+00
MO Center= -1.8D-01, -1.3D-01, 1.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.025320 1 C s 72 -1.359021 3 N s
159 1.256972 6 N s 98 -1.160639 4 C px
69 -1.106646 3 N px 67 -0.982997 3 N pz
157 0.978863 6 N py 25 0.961595 1 C dxy
70 -0.952837 3 N py 39 -0.886898 2 O s
Vector 178 Occ=0.000000D+00 E= 4.108637D+00
MO Center= 8.3D-01, 3.1D-01, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.761925 6 N py 68 -1.344527 3 N s
10 1.247178 1 C s 25 1.191886 1 C dxy
97 1.104748 4 C s 155 -1.022461 6 N s
27 0.962527 1 C dyy 154 -0.961371 6 N pz
184 0.949051 7 N s 158 0.906843 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.137592D+00
MO Center= -2.9D-01, 1.8D-01, -1.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.231241 3 N s 97 -2.747879 4 C s
155 2.653112 6 N s 99 2.515029 4 C py
159 2.472507 6 N s 126 -2.369043 5 O s
69 2.061020 3 N px 156 -2.039142 6 N px
72 2.021095 3 N s 98 -2.019064 4 C px
Vector 180 Occ=0.000000D+00 E= 4.177396D+00
MO Center= -4.4D-01, -1.5D+00, 2.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.901879 3 N py 25 -1.592445 1 C dxy
10 1.491086 1 C s 12 1.497740 1 C py
157 -1.384313 6 N py 206 1.368983 8 H s
184 -1.304150 7 N s 72 -1.172970 3 N s
226 1.037472 10 H s 188 -0.910182 7 N s
Vector 181 Occ=0.000000D+00 E= 4.203795D+00
MO Center= 9.1D-03, 2.0D-01, -1.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.945248 6 N s 68 2.787265 3 N s
184 2.107899 7 N s 111 -2.010326 4 C dxx
101 1.900453 4 C s 93 -1.849885 4 C s
27 -1.831046 1 C dyy 225 -1.643291 10 H s
72 -1.634602 3 N s 159 -1.534325 6 N s
Vector 182 Occ=0.000000D+00 E= 4.269657D+00
MO Center= -4.9D-01, -3.0D-01, 3.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.522799 4 C py 114 -2.320749 4 C dyy
155 2.312801 6 N s 68 2.160670 3 N s
70 1.986646 3 N py 10 1.844453 1 C s
95 1.568487 4 C py 83 1.523854 3 N dxy
24 -1.499301 1 C dxx 156 -1.499810 6 N px
Vector 183 Occ=0.000000D+00 E= 4.308091D+00
MO Center= 4.8D-01, 5.6D-01, -8.6D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.944704 4 C s 68 4.711178 3 N s
69 3.292824 3 N px 156 -3.292125 6 N px
155 2.740230 6 N s 114 -2.653612 4 C dyy
99 2.417780 4 C py 10 -1.882791 1 C s
112 1.816557 4 C dxy 184 1.704159 7 N s
Vector 184 Occ=0.000000D+00 E= 4.878557D+00
MO Center= 3.0D-01, 3.5D-02, 2.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.560292 7 N s 80 1.157505 3 N dyz
97 1.118786 4 C s 11 -1.080769 1 C px
167 0.991135 6 N dyz 185 -0.959213 7 N px
7 -0.924635 1 C px 6 -0.868460 1 C s
173 -0.844142 6 N dyz 68 -0.823208 3 N s
Vector 185 Occ=0.000000D+00 E= 4.900539D+00
MO Center= 7.9D-01, -4.0D-01, 3.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.928434 7 N s 6 2.881291 1 C s
24 2.307209 1 C dxx 27 1.934686 1 C dyy
181 1.746599 7 N px 185 1.640194 7 N px
10 -1.626057 1 C s 39 -1.517719 2 O s
68 1.463053 3 N s 198 -1.436701 7 N dxx
Vector 186 Occ=0.000000D+00 E= 4.906423D+00
MO Center= 1.1D+00, 1.8D-02, 6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.253135 6 N dxz 194 1.041113 7 N dxz
171 -0.923030 6 N dxz 196 0.815065 7 N dyz
167 -0.768914 6 N dyz 200 -0.704285 7 N dxz
97 -0.690567 4 C s 73 0.562688 3 N px
216 0.470204 9 H s 202 -0.467557 7 N dyz
Vector 187 Occ=0.000000D+00 E= 4.949728D+00
MO Center= 4.0D-01, -4.0D-01, 2.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.573916 1 C s 97 -1.645655 4 C s
6 -1.415686 1 C s 184 -1.413851 7 N s
155 1.318303 6 N s 196 1.245590 7 N dyz
93 1.161624 4 C s 83 -1.103102 3 N dxy
66 -1.078673 3 N py 202 -1.009507 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.965237D+00
MO Center= 5.4D-01, -2.9D-01, 1.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.594476 1 C s 97 -1.979054 4 C s
155 1.763184 6 N s 184 -1.495314 7 N s
6 -1.131852 1 C s 66 -0.990599 3 N py
93 0.981012 4 C s 194 0.978627 7 N dxz
196 -0.877298 7 N dyz 83 -0.862828 3 N dxy
Vector 189 Occ=0.000000D+00 E= 5.014328D+00
MO Center= 1.9D-01, 3.7D-01, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.531466 4 C s 68 1.442322 3 N s
155 1.406779 6 N s 70 1.245140 3 N py
80 1.219061 3 N dyz 167 -1.171484 6 N dyz
157 -1.156640 6 N py 184 -1.155166 7 N s
86 -1.118070 3 N dyz 173 1.024763 6 N dyz
Vector 190 Occ=0.000000D+00 E= 5.059577D+00
MO Center= -4.7D-01, 3.1D-02, -2.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.542648 7 N s 68 2.889036 3 N s
10 -2.190521 1 C s 69 1.492896 3 N px
78 1.321617 3 N dxz 84 -1.182604 3 N dxz
157 1.125650 6 N py 12 -1.064440 1 C py
186 0.909491 7 N py 97 -0.860285 4 C s
Vector 191 Occ=0.000000D+00 E= 5.071773D+00
MO Center= 4.4D-01, 1.4D-01, 2.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.160396 7 N s 97 -1.797041 4 C s
68 1.304817 3 N s 157 1.272150 6 N py
10 -1.219001 1 C s 225 -1.053481 10 H s
215 -1.005896 9 H s 126 0.992841 5 O s
188 -0.957270 7 N s 171 -0.951559 6 N dxz
Vector 192 Occ=0.000000D+00 E= 5.086267D+00
MO Center= 2.5D-01, 2.1D-01, 1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.036461 7 N s 159 -1.674361 6 N s
157 -1.545071 6 N py 155 1.382797 6 N s
186 -1.329026 7 N py 184 -1.318679 7 N s
97 1.242436 4 C s 126 -1.098638 5 O s
68 -1.056134 3 N s 215 1.043574 9 H s
Vector 193 Occ=0.000000D+00 E= 5.108580D+00
MO Center= -1.6D-01, 5.0D-01, -9.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.243010 3 N s 155 -2.083111 6 N s
215 1.866860 9 H s 10 1.645364 1 C s
69 1.513975 3 N px 184 -1.492739 7 N s
188 -1.473567 7 N s 159 1.351393 6 N s
65 1.214912 3 N px 82 -1.035161 3 N dxx
Vector 194 Occ=0.000000D+00 E= 5.114036D+00
MO Center= -4.1D-01, -1.1D+00, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.447963 3 N s 97 -1.998310 4 C s
10 -1.451401 1 C s 12 -1.373012 1 C py
184 1.177587 7 N s 185 -1.091990 7 N px
24 -1.021541 1 C dxx 69 0.999220 3 N px
64 -0.949873 3 N s 36 0.940256 2 O px
Vector 195 Occ=0.000000D+00 E= 5.140539D+00
MO Center= 6.7D-01, 1.9D-01, 4.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.469129 6 N s 170 -2.099368 6 N dxy
157 1.826079 6 N py 126 1.693390 5 O s
14 -1.460123 1 C s 93 -1.441113 4 C s
68 -1.432532 3 N s 98 -1.374411 4 C px
156 -1.380435 6 N px 101 1.255896 4 C s
Vector 196 Occ=0.000000D+00 E= 5.209305D+00
MO Center= -3.5D-01, 2.1D+00, -4.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.497816 5 O pz 121 -1.209458 5 O pz
129 -0.868827 5 O pz 10 0.723419 1 C s
97 0.594125 4 C s 84 -0.538033 3 N dxz
101 0.517639 4 C s 133 0.503001 5 O pz
171 0.494532 6 N dxz 104 -0.467508 4 C pz
Vector 197 Occ=0.000000D+00 E= 5.227578D+00
MO Center= -3.0D-01, 1.6D-01, -1.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.606833 7 N s 83 -2.740286 3 N dxy
99 -2.114528 4 C py 126 1.817385 5 O s
170 -1.602662 6 N dxy 77 1.582655 3 N dxy
12 -1.436278 1 C py 157 1.242906 6 N py
199 -1.187573 7 N dxy 180 -1.082457 7 N s
Vector 198 Occ=0.000000D+00 E= 5.274450D+00
MO Center= 8.8D-01, -1.5D-01, 4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.870656 7 N s 155 5.803122 6 N s
159 -2.684326 6 N s 186 -2.549398 7 N py
12 2.155897 1 C py 39 2.128501 2 O s
199 1.808084 7 N dxy 188 1.796572 7 N s
190 1.386323 7 N py 193 -1.368062 7 N dxy
Vector 199 Occ=0.000000D+00 E= 5.302903D+00
MO Center= 9.6D-01, 1.8D-01, 6.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.506555 6 N s 184 -2.152585 7 N s
99 1.990353 4 C py 186 -1.486363 7 N py
101 1.416222 4 C s 156 -1.345013 6 N px
130 -1.277303 5 O s 170 -1.108990 6 N dxy
188 1.085610 7 N s 126 -1.071702 5 O s
Vector 200 Occ=0.000000D+00 E= 5.368004D+00
MO Center= -3.3D-01, -6.2D-01, -5.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.646231 7 N s 188 3.180076 7 N s
159 -2.994810 6 N s 101 2.698013 4 C s
11 -2.473040 1 C px 97 2.407910 4 C s
14 -2.257089 1 C s 185 -1.821216 7 N px
93 -1.674999 4 C s 83 1.554103 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.390874D+00
MO Center= -4.7D-01, 9.8D-01, -5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.736154 1 C s 188 -1.498161 7 N s
24 -1.374872 1 C dxx 6 -1.317602 1 C s
85 1.170724 3 N dyy 216 -1.158602 9 H s
65 1.061451 3 N px 123 -1.036013 5 O px
68 1.016750 3 N s 159 0.964542 6 N s
Vector 202 Occ=0.000000D+00 E= 5.588363D+00
MO Center= 8.0D-01, -4.4D-01, 4.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.972012 7 N s 159 3.521025 6 N s
188 -3.300120 7 N s 155 -3.226634 6 N s
97 -2.455599 4 C s 101 -2.372542 4 C s
25 2.354558 1 C dxy 180 -1.822248 7 N s
14 1.646881 1 C s 225 1.565683 10 H s
Vector 203 Occ=0.000000D+00 E= 5.719152D+00
MO Center= 1.1D-01, 8.5D-02, 1.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.512420 9 H s 159 -2.218328 6 N s
72 2.131311 3 N s 112 -1.954397 4 C dxy
225 -1.773512 10 H s 152 1.706423 6 N px
184 1.708282 7 N s 68 -1.640946 3 N s
65 1.562482 3 N px 10 -1.361627 1 C s
Vector 204 Occ=0.000000D+00 E= 5.788140D+00
MO Center= 1.4D-01, 2.7D-01, 4.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.672802 7 N s 112 -2.018274 4 C dxy
159 -1.913221 6 N s 98 1.754688 4 C px
156 1.687316 6 N px 225 -1.477337 10 H s
25 -1.466528 1 C dxy 114 -1.469270 4 C dyy
170 1.465602 6 N dxy 83 1.446069 3 N dxy
Vector 205 Occ=0.000000D+00 E= 5.827262D+00
MO Center= -3.5D-01, -1.0D+00, 1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.790278 7 N s 25 1.638962 1 C dxy
38 -1.378828 2 O pz 112 1.164096 4 C dxy
205 1.060311 8 H s 12 1.029404 1 C py
11 0.988371 1 C px 58 -0.949780 2 O dzz
152 -0.904214 6 N px 82 0.890815 3 N dxx
Vector 206 Occ=0.000000D+00 E= 5.937230D+00
MO Center= -1.3D-01, -5.8D-01, -1.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.050419 6 N s 27 -1.922848 1 C dyy
184 -1.708334 7 N s 7 1.647525 1 C px
112 1.636369 4 C dxy 11 1.592037 1 C px
68 1.471317 3 N s 188 -1.410359 7 N s
114 -1.378137 4 C dyy 170 1.274261 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.972921D+00
MO Center= 1.7D-01, 4.2D-01, 3.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.920643 3 N s 225 2.925934 10 H s
215 -2.593961 9 H s 155 -2.508973 6 N s
170 -1.931884 6 N dxy 82 1.675880 3 N dxx
156 -1.557294 6 N px 226 1.504294 10 H s
160 -1.389876 6 N px 159 1.330414 6 N s
Vector 208 Occ=0.000000D+00 E= 6.176716D+00
MO Center= -4.5D-01, -1.7D+00, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.832670 2 O py 25 1.810188 1 C dxy
27 1.647566 1 C dyy 155 -1.587244 6 N s
68 -1.554671 3 N s 8 -1.456599 1 C py
33 1.062665 2 O py 10 1.030943 1 C s
7 -0.984632 1 C px 93 0.974026 4 C s
Vector 209 Occ=0.000000D+00 E= 6.619208D+00
MO Center= -3.3D-01, 1.8D+00, -4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.567856 4 C dyy 95 2.951113 4 C py
124 2.438207 5 O py 93 2.331579 4 C s
112 -1.930582 4 C dxy 126 -1.901562 5 O s
143 -1.748942 5 O dyy 128 1.589163 5 O py
155 -1.571985 6 N s 159 1.403955 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843180D+00
MO Center= -4.4D-01, 2.1D+00, -6.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.827440 5 O dxz 142 -0.957484 5 O dxz
113 0.486773 4 C dxz 138 0.481566 5 O dyz
49 0.413201 2 O dxz 144 -0.251889 5 O dyz
55 -0.242185 2 O dxz 51 -0.214482 2 O dyz
86 0.185094 3 N dyz 71 0.169115 3 N pz
Vector 211 Occ=0.000000D+00 E= 6.878093D+00
MO Center= -6.9D-01, -1.9D+00, -1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.738112 2 O dxz 55 -1.058568 2 O dxz
51 -0.673885 2 O dyz 25 -0.618287 1 C dxy
136 -0.484100 5 O dxz 70 0.420419 3 N py
26 0.416514 1 C dxz 57 0.417200 2 O dyz
99 0.329070 4 C py 12 0.324843 1 C py
Vector 212 Occ=0.000000D+00 E= 6.907998D+00
MO Center= -4.2D-01, 2.3D+00, -6.1D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.371114 4 C dyy 126 -1.063202 5 O s
112 -1.049625 4 C dxy 134 -0.928922 5 O dxx
139 0.889212 5 O dzz 95 0.883140 4 C py
159 0.793302 6 N s 93 0.712890 4 C s
99 0.686743 4 C py 188 -0.670230 7 N s
Vector 213 Occ=0.000000D+00 E= 7.021942D+00
MO Center= -6.9D-01, -1.9D+00, -1.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.311420 2 O s 51 -1.222058 2 O dyz
42 0.896393 2 O pz 57 0.896796 2 O dyz
49 -0.834862 2 O dxz 205 -0.816841 8 H s
25 -0.733782 1 C dxy 27 -0.691331 1 C dyy
52 -0.691868 2 O dzz 55 0.612371 2 O dxz
Vector 214 Occ=0.000000D+00 E= 7.091207D+00
MO Center= -4.4D-01, 2.1D+00, -6.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.891012 5 O dyz 144 -1.421835 5 O dyz
115 -1.013202 4 C dyz 129 0.545718 5 O pz
39 -0.494082 2 O s 184 0.477042 7 N s
136 -0.465732 5 O dxz 25 0.431222 1 C dxy
142 0.351464 5 O dxz 51 0.296255 2 O dyz
Vector 215 Occ=0.000000D+00 E= 7.145399D+00
MO Center= -7.0D-01, -2.1D+00, -1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.594161 2 O dxy 184 -1.498073 7 N s
54 -1.399136 2 O dxy 27 1.220743 1 C dyy
25 -1.112191 1 C dxy 39 -0.873147 2 O s
126 -0.869428 5 O s 24 -0.841188 1 C dxx
180 0.838288 7 N s 40 -0.814227 2 O px
Vector 216 Occ=0.000000D+00 E= 7.244193D+00
MO Center= -6.7D-01, -1.6D+00, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.905135 2 O s 205 -1.439778 8 H s
6 -1.347335 1 C s 12 1.277166 1 C py
27 -1.255621 1 C dyy 126 1.248405 5 O s
25 -1.235316 1 C dxy 41 1.159846 2 O py
42 1.015500 2 O pz 159 -1.011996 6 N s
Vector 217 Occ=0.000000D+00 E= 7.308972D+00
MO Center= -4.1D-01, 2.3D+00, -6.0D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.605659 4 C dxy 135 -1.724713 5 O dxy
141 1.650357 5 O dxy 127 -0.993692 5 O px
111 -0.787455 4 C dxx 184 -0.755494 7 N s
39 -0.644780 2 O s 151 0.635089 6 N s
64 -0.631686 3 N s 68 0.579460 3 N s
Vector 218 Occ=0.000000D+00 E= 7.338165D+00
MO Center= -4.7D-01, 1.4D+00, -7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.621938 5 O s 99 -3.074267 4 C py
39 -3.054524 2 O s 114 -2.796069 4 C dyy
128 -2.799299 5 O py 184 2.424652 7 N s
159 -2.156895 6 N s 12 -1.934662 1 C py
111 -1.817180 4 C dxx 93 -1.682232 4 C s
Vector 219 Occ=0.000000D+00 E= 7.441117D+00
MO Center= -7.0D-01, -2.0D+00, -1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.165275 2 O s 126 -2.636294 5 O s
41 2.493370 2 O py 12 2.140903 1 C py
27 -1.609452 1 C dyy 6 -1.563780 1 C s
14 1.550306 1 C s 101 -1.393601 4 C s
99 1.371985 4 C py 58 -1.244267 2 O dzz
Vector 220 Occ=0.000000D+00 E= 8.780573D+00
MO Center= -1.7D-01, -8.2D-01, -3.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.923060 1 C s 6 5.541403 1 C s
97 3.325482 4 C s 18 -3.090511 1 C dxx
23 -3.098050 1 C dzz 21 -3.063337 1 C dyy
24 -3.022903 1 C dxx 27 -3.004446 1 C dyy
29 -2.893591 1 C dzz 188 -2.000308 7 N s
Vector 221 Occ=0.000000D+00 E= 8.879746D+00
MO Center= -1.4D-01, 1.1D+00, -2.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.969014 4 C s 93 5.473641 4 C s
159 -3.710695 6 N s 114 -3.220758 4 C dyy
188 3.133554 7 N s 108 -3.071467 4 C dyy
110 -3.024813 4 C dzz 105 -2.993998 4 C dxx
116 -2.839181 4 C dzz 111 -2.793526 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272593D+01
MO Center= 1.1D+00, -1.7D-01, 6.2D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.036932 7 N s 155 -5.888048 6 N s
188 -5.093231 7 N s 180 4.934421 7 N s
159 4.458521 6 N s 151 -3.848561 6 N s
14 2.883912 1 C s 101 -2.614766 4 C s
197 -2.508911 7 N dzz 192 -2.496317 7 N dxx
Vector 223 Occ=0.000000D+00 E= 1.279928D+01
MO Center= -9.3D-01, 1.1D-01, -3.1D-02, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.417088 3 N s 64 6.487405 3 N s
81 -3.261830 3 N dzz 79 -3.221795 3 N dyy
76 -3.198215 3 N dxx 82 -2.962259 3 N dxx
85 -2.895472 3 N dyy 87 -2.785667 3 N dzz
72 -1.946567 3 N s 60 -1.879798 3 N s
Vector 224 Occ=0.000000D+00 E= 1.286627D+01
MO Center= 1.1D+00, 7.4D-02, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.257462 6 N s 155 4.997568 6 N s
180 4.596930 7 N s 184 3.937980 7 N s
166 -2.538842 6 N dyy 168 -2.496147 6 N dzz
163 -2.456211 6 N dxx 172 -2.147926 6 N dyy
195 -2.133605 7 N dyy 169 -2.063775 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.768211D+01
MO Center= -6.8D-01, -1.6D+00, -1.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.107539 2 O s 39 5.992252 2 O s
47 -3.084961 2 O dxx 50 -3.077291 2 O dyy
52 -3.066031 2 O dzz 122 3.009362 5 O s
43 -2.600585 2 O s 56 -2.589246 2 O dyy
53 -2.572045 2 O dxx 58 -2.578003 2 O dzz
Vector 226 Occ=0.000000D+00 E= 1.778308D+01
MO Center= -4.7D-01, 1.7D+00, -7.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.895566 5 O s 122 6.860786 5 O s
39 -3.292146 2 O s 137 -3.090060 5 O dyy
134 -3.070349 5 O dxx 139 -3.076604 5 O dzz
35 -2.843941 2 O s 99 -2.787926 4 C py
140 -2.738534 5 O dxx 145 -2.731307 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.575913D+01
MO Center= -1.2D-01, 7.9D-01, -2.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.072729 4 C s 93 4.677555 4 C s
159 -4.485016 6 N s 10 -4.186449 1 C s
89 -4.132911 4 C s 188 3.999418 7 N s
111 -3.088059 4 C dxx 114 -3.092366 4 C dyy
116 -3.032609 4 C dzz 110 -2.608343 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.580674D+01
MO Center= -1.6D-01, -5.6D-01, -3.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.638048 1 C s 97 6.099525 4 C s
6 4.764646 1 C s 2 -4.140628 1 C s
29 -3.071173 1 C dzz 27 -2.939016 1 C dyy
24 -2.850149 1 C dxx 23 -2.610556 1 C dzz
72 -2.527557 3 N s 18 -2.513360 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.020341D+01
MO Center= 8.4D-01, -3.0D-01, 4.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.898290 7 N s 180 4.222739 7 N s
188 -3.591475 7 N s 176 -3.520274 7 N s
155 3.054659 6 N s 151 2.757977 6 N s
68 2.725712 3 N s 147 -2.187317 6 N s
201 -2.186715 7 N dyy 203 -2.131207 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.113426D+01
MO Center= 4.5D-01, -3.3D-02, 3.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.650447 7 N s 155 -5.833464 6 N s
68 -5.285252 3 N s 188 -5.155703 7 N s
159 4.187997 6 N s 101 -2.909709 4 C s
180 2.895976 7 N s 64 -2.713375 3 N s
176 -2.704725 7 N s 14 2.631651 1 C s
Vector 231 Occ=0.000000D+00 E= 5.127313D+01
MO Center= -4.0D-02, 3.5D-01, 2.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.939266 3 N s 155 -5.801768 6 N s
159 4.248958 6 N s 64 3.684400 3 N s
60 -3.375240 3 N s 151 -3.165715 6 N s
147 2.986799 6 N s 72 -2.499581 3 N s
82 -2.464942 3 N dxx 188 -2.387957 7 N s
Vector 232 Occ=0.000000D+00 E= 6.707392D+01
MO Center= -5.5D-01, 3.7D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.546189 5 O s 39 3.895680 2 O s
122 3.840629 5 O s 35 3.522689 2 O s
118 -3.253904 5 O s 31 -2.876695 2 O s
117 2.036127 5 O s 43 -1.949974 2 O s
140 -1.914472 5 O dxx 145 -1.914410 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.742794D+01
MO Center= -5.9D-01, -2.1D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.075913 5 O s 39 5.584401 2 O s
35 3.844406 2 O s 31 -3.280115 2 O s
122 -3.236695 5 O s 118 2.891690 5 O s
184 -2.775723 7 N s 99 2.462637 4 C py
43 -2.307416 2 O s 155 2.263295 6 N s
center of mass
--------------
x = -0.09528254 y = 0.07646652 z = -0.04997420
moments of inertia (a.u.)
------------------
800.081774181115 -41.149325537534 -18.034353661987
-41.149325537534 242.667974361089 -8.901443517112
-18.034353661987 -8.901443517112 1034.248099269006
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.355934 2.564726 2.564726 -5.485386
1 0 1 0 -1.037509 -1.792808 -1.792808 2.548106
1 0 0 1 0.423788 1.255884 1.255884 -2.087981
2 2 0 0 -25.143858 -79.793368 -79.793368 134.442878
2 1 1 0 5.253054 -11.037059 -11.037059 27.327172
2 1 0 1 -0.312157 -4.947819 -4.947819 9.583482
2 0 2 0 -34.979399 -224.125629 -224.125629 413.271859
2 0 1 1 -3.068125 -2.080493 -2.080493 1.092861
2 0 0 2 -29.013956 -16.124751 -16.124751 3.235546
Line search:
step= 1.00 grad=-7.8D-04 hess= 7.2D-04 energy= -392.701542 mode=downhill
new step= 0.54 predicted energy= -392.701697
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 C 6.0000 -0.17016845 -1.00820687 -0.03814955
2 O 8.0000 -0.70058544 -2.23796124 -0.17456399
3 N 7.0000 -0.95940240 0.11135174 -0.03542014
4 C 6.0000 -0.11886807 1.23096824 -0.01683093
5 O 8.0000 -0.42253777 2.39398408 -0.05899382
6 N 7.0000 1.11575488 0.64178261 0.07997986
7 N 7.0000 1.08255123 -0.73521783 0.04239974
8 H 1.0000 -0.79250788 -2.66598839 0.68411390
9 H 1.0000 -1.93207260 0.14930567 -0.28719493
10 H 1.0000 1.99684242 1.12023012 0.07230867
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.2095885816
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-5.2432655415 2.4825593045 -2.1172519324
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 827.6
Time prior to 1st pass: 827.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7012862680 -6.95D+02 2.67D-04 2.97D-03 834.5
d= 0,ls=0.0,diis 2 -392.7016754161 -3.89D-04 5.55D-05 1.14D-04 841.4
d= 0,ls=0.0,diis 3 -392.7016867856 -1.14D-05 2.54D-05 9.26D-05 848.2
d= 0,ls=0.0,diis 4 -392.7016951462 -8.36D-06 8.92D-06 8.52D-06 855.3
d= 0,ls=0.0,diis 5 -392.7016961635 -1.02D-06 2.80D-06 7.98D-07 862.3
d= 0,ls=0.0,diis 6 -392.7016962541 -9.07D-08 1.19D-06 7.97D-08 869.2
Total DFT energy = -392.701696254126
One electron energy = -1133.561252627711
Coulomb energy = 488.467082976222
Exchange-Corr. energy = -49.817115184223
Nuclear repulsion energy = 302.209588581587
Numeric. integr. density = 51.999998223460
Total iterative time = 41.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969466D+01
MO Center= -7.0D-01, -2.2D+00, -1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553977 2 O s 31 0.464427 2 O s
39 0.025161 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960452D+01
MO Center= -4.2D-01, 2.4D+00, -5.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553963 5 O s 118 0.464540 5 O s
126 0.029508 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482680D+01
MO Center= 1.1D+00, 6.4D-01, 8.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560353 6 N s 147 0.458808 6 N s
155 0.038802 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481928D+01
MO Center= -9.6D-01, 1.1D-01, -3.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560345 3 N s 60 0.458808 3 N s
68 0.037183 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479865D+01
MO Center= 1.1D+00, -7.3D-01, 4.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560360 7 N s 176 0.458781 7 N s
184 0.041388 7 N s 188 -0.030342 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069176D+01
MO Center= -1.2D-01, 1.2D+00, -1.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566466 4 C s 89 0.453279 4 C s
97 0.067716 4 C s 93 0.026877 4 C s
Vector 7 Occ=2.000000D+00 E=-1.069097D+01
MO Center= -1.7D-01, -1.0D+00, -3.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566468 1 C s 2 0.453232 1 C s
10 0.067417 1 C s 6 0.027976 1 C s
Vector 8 Occ=2.000000D+00 E=-1.251102D+00
MO Center= -2.4D-01, -1.0D+00, -2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.353585 2 O s 39 0.217093 2 O s
6 0.210927 1 C s 64 0.178102 3 N s
180 0.168081 7 N s 151 0.166886 6 N s
93 0.123504 4 C s 31 -0.121031 2 O s
10 0.090602 1 C s 2 -0.087295 1 C s
Vector 9 Occ=2.000000D+00 E=-1.207892D+00
MO Center= -2.0D-01, -1.7D-01, -1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.329464 2 O s 39 0.239052 2 O s
122 -0.224871 5 O s 151 -0.205230 6 N s
93 -0.194965 4 C s 126 -0.170958 5 O s
64 -0.126670 3 N s 31 -0.113031 2 O s
180 -0.104061 7 N s 89 0.083760 4 C s
Vector 10 Occ=2.000000D+00 E=-1.151359D+00
MO Center= -2.6D-02, 1.1D+00, -1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.390290 5 O s 126 0.259952 5 O s
180 -0.202921 7 N s 151 -0.171867 6 N s
35 0.136486 2 O s 118 -0.134410 5 O s
93 0.113097 4 C s 95 0.110809 4 C py
91 0.094526 4 C py 124 -0.088027 5 O py
Vector 11 Occ=2.000000D+00 E=-1.047701D+00
MO Center= -3.0D-01, 1.1D-01, -3.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424046 3 N s 151 -0.229542 6 N s
68 0.178616 3 N s 180 -0.168867 7 N s
60 -0.145613 3 N s 155 -0.121995 6 N s
59 -0.093777 3 N s 184 -0.085672 7 N s
147 0.080940 6 N s 122 -0.078571 5 O s
Vector 12 Occ=2.000000D+00 E=-9.408639D-01
MO Center= 5.9D-01, 3.7D-03, 2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.299982 6 N s 180 -0.298214 7 N s
6 -0.219423 1 C s 155 0.146532 6 N s
93 0.136545 4 C s 122 -0.137060 5 O s
184 -0.125395 7 N s 35 0.101278 2 O s
147 -0.101091 6 N s 176 0.100002 7 N s
Vector 13 Occ=2.000000D+00 E=-7.684972D-01
MO Center= 6.9D-02, 2.1D-01, -8.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.261006 4 C s 152 -0.190759 6 N px
65 0.147745 3 N px 225 -0.142391 10 H s
148 -0.131050 6 N px 215 -0.128136 9 H s
66 0.114262 3 N py 151 -0.107394 6 N s
95 -0.106504 4 C py 155 -0.104525 6 N s
Vector 14 Occ=2.000000D+00 E=-7.529840D-01
MO Center= -3.1D-01, -7.1D-01, -1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.280950 1 C s 37 0.180613 2 O py
180 -0.177638 7 N s 153 0.131625 6 N py
66 -0.130019 3 N py 94 0.124217 4 C px
33 0.122008 2 O py 41 0.107903 2 O py
205 -0.104105 8 H s 68 -0.100129 3 N s
Vector 15 Occ=2.000000D+00 E=-6.773332D-01
MO Center= -5.1D-01, -5.9D-01, -3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.200681 3 N py 8 0.195407 1 C py
93 -0.157529 4 C s 62 -0.132793 3 N py
4 0.128670 1 C py 36 -0.119141 2 O px
126 0.117514 5 O s 122 0.114408 5 O s
65 0.113535 3 N px 37 -0.111329 2 O py
Vector 16 Occ=2.000000D+00 E=-6.314410D-01
MO Center= 1.4D-01, -5.9D-01, 8.3D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.195909 6 N py 38 0.165290 2 O pz
182 -0.162743 7 N py 149 0.128887 6 N py
7 0.119442 1 C px 39 -0.119264 2 O s
205 0.119828 8 H s 34 0.112892 2 O pz
181 -0.111479 7 N px 42 0.109767 2 O pz
Vector 17 Occ=2.000000D+00 E=-6.010682D-01
MO Center= -7.5D-02, 3.8D-01, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.195038 6 N px 94 -0.184806 4 C px
65 0.173977 3 N px 215 -0.162938 9 H s
148 0.130367 6 N px 225 0.126271 10 H s
90 -0.123280 4 C px 61 0.115990 3 N px
156 0.115191 6 N px 67 0.111178 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.848389D-01
MO Center= 2.2D-01, 3.0D-03, -8.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.145254 6 N px 225 0.140356 10 H s
96 -0.132501 4 C pz 37 -0.131130 2 O py
154 -0.126389 6 N pz 65 0.122436 3 N px
183 -0.115378 7 N pz 67 -0.114501 3 N pz
8 0.111092 1 C py 9 -0.109321 1 C pz
Vector 19 Occ=2.000000D+00 E=-5.362611D-01
MO Center= -3.1D-01, -9.8D-02, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.219760 2 O pz 39 -0.180595 2 O s
126 -0.173129 5 O s 42 0.165741 2 O pz
124 -0.165891 5 O py 34 0.149818 2 O pz
96 -0.137006 4 C pz 93 0.132983 4 C s
122 -0.131065 5 O s 37 0.130173 2 O py
Vector 20 Occ=2.000000D+00 E=-5.295175D-01
MO Center= -4.6D-01, 1.1D+00, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.261543 5 O py 126 0.260409 5 O s
122 0.209110 5 O s 95 -0.190727 4 C py
120 0.185492 5 O py 128 0.169017 5 O py
93 -0.135435 4 C s 38 0.133560 2 O pz
91 -0.123635 4 C py 36 0.112739 2 O px
Vector 21 Occ=2.000000D+00 E=-4.512693D-01
MO Center= -5.1D-01, -1.6D+00, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.374244 2 O px 40 0.337738 2 O px
32 0.252043 2 O px 37 -0.127904 2 O py
41 -0.126035 2 O py 97 0.100075 4 C s
182 0.097079 7 N py 180 -0.093840 7 N s
33 -0.086251 2 O py 153 -0.084393 6 N py
Vector 22 Occ=2.000000D+00 E=-4.416120D-01
MO Center= 9.8D-02, 5.2D-01, -3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.251529 5 O pz 129 0.213010 5 O pz
183 -0.208762 7 N pz 187 -0.170678 7 N pz
121 0.168266 5 O pz 96 0.161113 4 C pz
179 -0.134944 7 N pz 154 -0.115623 6 N pz
9 -0.113427 1 C pz 38 0.106591 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.259731D-01
MO Center= 7.6D-01, -1.6D-01, 1.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.264708 7 N px 180 0.239433 7 N s
185 0.220471 7 N px 184 0.218344 7 N s
177 0.185848 7 N px 123 0.154849 5 O px
182 -0.143815 7 N py 6 -0.137796 1 C s
127 0.132010 5 O px 151 -0.122818 6 N s
Vector 24 Occ=2.000000D+00 E=-4.042447D-01
MO Center= -2.0D-01, 1.3D-01, 2.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.312273 3 N pz 71 0.280593 3 N pz
154 -0.232129 6 N pz 158 -0.209655 6 N pz
63 0.201526 3 N pz 150 -0.148902 6 N pz
9 0.113795 1 C pz 69 -0.088235 3 N px
38 -0.081270 2 O pz 13 0.078711 1 C pz
Vector 25 Occ=2.000000D+00 E=-3.566258D-01
MO Center= -1.3D-01, 1.5D+00, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.353431 5 O px 127 0.321593 5 O px
119 0.239676 5 O px 184 -0.164836 7 N s
66 0.139164 3 N py 112 0.139222 4 C dxy
159 -0.122783 6 N s 181 -0.107743 7 N px
182 0.103626 7 N py 152 0.097437 6 N px
Vector 26 Occ=2.000000D+00 E=-2.971909D-01
MO Center= 2.9D-01, 4.1D-01, 1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.240623 6 N pz 154 -0.233175 6 N pz
125 0.228209 5 O pz 183 0.215456 7 N pz
129 0.210732 5 O pz 187 0.209406 7 N pz
9 0.182740 1 C pz 13 0.168426 1 C pz
121 0.153203 5 O pz 150 -0.152046 6 N pz
Vector 27 Occ=0.000000D+00 E=-1.807878D-02
MO Center= -1.3D+00, -2.2D+00, 9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.548453 7 N s 207 -1.554268 8 H s
101 1.219092 4 C s 16 -1.139347 1 C py
14 -0.949019 1 C s 217 -0.874637 9 H s
72 0.784128 3 N s 103 -0.439122 4 C py
159 -0.380956 6 N s 15 -0.315177 1 C px
Vector 28 Occ=0.000000D+00 E= 5.416229D-03
MO Center= 5.7D-01, 3.2D-01, -5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.708598 10 H s 217 1.252264 9 H s
207 -1.175186 8 H s 188 -1.042950 7 N s
160 -0.839480 6 N px 72 -0.695768 3 N s
226 0.600425 10 H s 14 0.592966 1 C s
161 -0.572994 6 N py 16 -0.546699 1 C py
Vector 29 Occ=0.000000D+00 E= 1.174234D-02
MO Center= -2.4D-01, 3.2D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.344286 9 H s 227 -1.947965 10 H s
188 1.640622 7 N s 73 1.507343 3 N px
14 -1.444859 1 C s 160 1.355204 6 N px
159 -0.883403 6 N s 216 0.769884 9 H s
102 0.697512 4 C px 226 -0.685020 10 H s
Vector 30 Occ=0.000000D+00 E= 3.981742D-02
MO Center= -3.1D-01, -6.2D-01, 2.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.640795 1 C s 16 2.653382 1 C py
72 -1.807064 3 N s 159 1.673098 6 N s
17 1.427561 1 C pz 97 1.266242 4 C s
188 -1.244423 7 N s 103 1.084310 4 C py
73 -0.993119 3 N px 190 -0.957413 7 N py
Vector 31 Occ=0.000000D+00 E= 4.820652D-02
MO Center= 7.1D-02, -5.8D-01, -2.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.969438 1 C s 101 4.814272 4 C s
72 -2.840757 3 N s 188 -2.825991 7 N s
159 -2.052140 6 N s 10 1.795830 1 C s
207 -1.439058 8 H s 227 -1.418775 10 H s
15 1.321323 1 C px 97 1.308124 4 C s
Vector 32 Occ=0.000000D+00 E= 5.306545D-02
MO Center= 1.7D-01, -2.9D-01, -2.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.052449 5 O s 16 0.976151 1 C py
101 0.863476 4 C s 103 0.805994 4 C py
206 0.709709 8 H s 17 -0.655224 1 C pz
191 0.582572 7 N pz 97 0.552621 4 C s
13 -0.542548 1 C pz 75 0.473921 3 N pz
Vector 33 Occ=0.000000D+00 E= 6.119336D-02
MO Center= 4.8D-01, 4.3D-02, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.212969 1 C px 188 -2.942434 7 N s
16 -2.031318 1 C py 72 1.841489 3 N s
130 1.734415 5 O s 103 -1.704498 4 C py
217 1.589894 9 H s 101 -1.518899 4 C s
102 -1.277178 4 C px 14 -1.064427 1 C s
Vector 34 Occ=0.000000D+00 E= 6.387241D-02
MO Center= -1.1D+00, 8.0D-02, 8.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.480160 3 N s 15 3.782468 1 C px
14 -3.161997 1 C s 103 2.543107 4 C py
130 -2.037753 5 O s 207 1.682911 8 H s
102 -1.614735 4 C px 101 -1.586538 4 C s
74 -1.546162 3 N py 159 1.432173 6 N s
Vector 35 Occ=0.000000D+00 E= 7.745251D-02
MO Center= -2.4D-01, 1.7D-01, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.219784 1 C py 101 -3.040063 4 C s
14 2.572633 1 C s 188 -2.188179 7 N s
72 -2.110255 3 N s 159 1.901772 6 N s
104 -1.879569 4 C pz 17 1.598797 1 C pz
190 -1.086819 7 N py 43 0.907918 2 O s
Vector 36 Occ=0.000000D+00 E= 8.576471D-02
MO Center= -1.2D-01, 9.0D-01, 1.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.623181 1 C py 101 -2.533242 4 C s
159 2.273582 6 N s 102 -1.527463 4 C px
72 -1.474588 3 N s 43 1.367813 2 O s
104 -1.294691 4 C pz 207 1.200400 8 H s
188 -1.169243 7 N s 130 0.866936 5 O s
Vector 37 Occ=0.000000D+00 E= 9.716501D-02
MO Center= -2.9D-01, -2.6D-01, 6.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.970336 1 C s 101 -8.657142 4 C s
159 5.472226 6 N s 188 -5.033656 7 N s
103 4.784321 4 C py 72 3.925300 3 N s
207 -3.024290 8 H s 160 -2.554312 6 N px
43 -2.213863 2 O s 161 -1.924027 6 N py
Vector 38 Occ=0.000000D+00 E= 1.052386D-01
MO Center= -2.9D-01, 8.1D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.265429 6 N s 102 7.068990 4 C px
14 -5.024781 1 C s 72 4.970471 3 N s
101 4.047974 4 C s 217 3.738904 9 H s
15 3.157406 1 C px 227 -2.919796 10 H s
43 1.894782 2 O s 73 -1.107100 3 N px
Vector 39 Occ=0.000000D+00 E= 1.192450D-01
MO Center= 1.8D-01, -2.7D-01, -8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.821948 4 C s 14 19.095998 1 C s
188 -16.862547 7 N s 159 14.179875 6 N s
16 11.187545 1 C py 103 8.339371 4 C py
190 -4.197088 7 N py 161 -4.145003 6 N py
43 2.993441 2 O s 207 2.693592 8 H s
Vector 40 Occ=0.000000D+00 E= 1.336417D-01
MO Center= -5.1D-01, 5.4D-02, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.995898 4 C s 73 -3.867572 3 N px
14 -3.258076 1 C s 10 2.090285 1 C s
16 -2.037230 1 C py 160 -1.884508 6 N px
217 -1.785323 9 H s 103 -1.711572 4 C py
216 -1.354861 9 H s 72 -1.190857 3 N s
Vector 41 Occ=0.000000D+00 E= 1.432528D-01
MO Center= -1.8D+00, 1.6D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.819454 6 N s 14 5.981853 1 C s
188 -4.942720 7 N s 73 -4.665766 3 N px
217 -4.184277 9 H s 16 3.832491 1 C py
10 2.913416 1 C s 101 -2.812563 4 C s
161 -2.165725 6 N py 72 -2.131049 3 N s
Vector 42 Occ=0.000000D+00 E= 1.447291D-01
MO Center= 1.3D+00, 6.3D-01, -3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.443232 1 C s 101 -10.125896 4 C s
16 4.315245 1 C py 161 4.243793 6 N py
160 4.044132 6 N px 103 3.479522 4 C py
188 2.935694 7 N s 227 -2.927354 10 H s
159 -2.690343 6 N s 74 2.036025 3 N py
Vector 43 Occ=0.000000D+00 E= 1.543316D-01
MO Center= 1.4D+00, 4.7D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.122131 4 C s 188 -5.957218 7 N s
159 4.435979 6 N s 160 4.299447 6 N px
73 3.351090 3 N px 227 -3.194063 10 H s
14 -2.859342 1 C s 190 -2.860801 7 N py
97 2.039213 4 C s 16 -1.901772 1 C py
Vector 44 Occ=0.000000D+00 E= 1.654394D-01
MO Center= -3.2D-01, -1.1D+00, -8.4D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.089985 6 N s 188 -4.903555 7 N s
16 3.883040 1 C py 14 -3.723963 1 C s
72 3.247556 3 N s 161 -2.791557 6 N py
190 -2.781163 7 N py 101 -2.603320 4 C s
15 2.565228 1 C px 206 2.453794 8 H s
Vector 45 Occ=0.000000D+00 E= 1.872815D-01
MO Center= 1.0D-01, -7.2D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.674590 1 C s 101 -4.546814 4 C s
14 3.931863 1 C s 74 3.143446 3 N py
97 -2.366343 4 C s 102 2.189358 4 C px
188 2.069253 7 N s 190 1.605341 7 N py
189 1.547103 7 N px 207 -1.307067 8 H s
Vector 46 Occ=0.000000D+00 E= 1.939962D-01
MO Center= 5.9D-01, -5.4D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.530965 4 C s 188 3.640723 7 N s
189 -3.206653 7 N px 14 2.353847 1 C s
160 2.267520 6 N px 101 -2.191002 4 C s
15 1.996426 1 C px 190 1.804201 7 N py
73 -1.772137 3 N px 159 -1.682868 6 N s
Vector 47 Occ=0.000000D+00 E= 2.017959D-01
MO Center= 7.3D-01, 8.5D-02, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.401700 6 N s 101 -2.878018 4 C s
162 -2.886144 6 N pz 72 2.830729 3 N s
97 -2.282110 4 C s 191 1.927788 7 N pz
104 1.450716 4 C pz 73 1.426854 3 N px
190 -1.134557 7 N py 43 -0.950686 2 O s
Vector 48 Occ=0.000000D+00 E= 2.094619D-01
MO Center= -2.6D-01, -1.2D-01, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.128039 4 C s 72 -11.059049 3 N s
159 -7.208923 6 N s 97 4.091357 4 C s
16 -3.192363 1 C py 10 3.116427 1 C s
103 -3.072943 4 C py 216 2.289917 9 H s
43 -2.064195 2 O s 207 -1.741869 8 H s
Vector 49 Occ=0.000000D+00 E= 2.303131D-01
MO Center= -4.3D-02, -2.1D-01, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.331727 1 C py 14 3.428945 1 C s
190 -2.828352 7 N py 10 2.638235 1 C s
17 -2.562723 1 C pz 74 2.530786 3 N py
160 2.235486 6 N px 102 1.935167 4 C px
191 1.936610 7 N pz 73 -1.855629 3 N px
Vector 50 Occ=0.000000D+00 E= 2.346884D-01
MO Center= -9.9D-02, -7.2D-01, 5.0D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.873152 1 C s 74 4.459754 3 N py
15 -3.444395 1 C px 190 -2.369646 7 N py
101 -2.340865 4 C s 17 2.216733 1 C pz
160 2.190081 6 N px 191 -2.163931 7 N pz
72 -1.932783 3 N s 10 1.799242 1 C s
Vector 51 Occ=0.000000D+00 E= 2.368393D-01
MO Center= -9.8D-02, -2.6D-01, 2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.807292 6 N s 72 8.228888 3 N s
14 -4.781687 1 C s 101 4.374829 4 C s
16 -3.869434 1 C py 102 3.407938 4 C px
161 -3.362860 6 N py 226 2.797778 10 H s
190 2.377522 7 N py 73 1.915938 3 N px
Vector 52 Occ=0.000000D+00 E= 2.461420D-01
MO Center= -1.9D-01, -1.2D+00, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.119960 6 N s 14 -8.036951 1 C s
16 -4.571122 1 C py 161 -4.372553 6 N py
10 -4.341651 1 C s 15 -3.813552 1 C px
188 -3.687521 7 N s 97 -3.647416 4 C s
190 -3.317164 7 N py 73 3.014571 3 N px
Vector 53 Occ=0.000000D+00 E= 2.651263D-01
MO Center= -1.6D-02, 1.5D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.260543 6 N s 188 -6.758692 7 N s
73 -6.024450 3 N px 216 -5.601523 9 H s
226 -4.553876 10 H s 97 4.223676 4 C s
160 3.562788 6 N px 10 3.204157 1 C s
14 2.793026 1 C s 75 -1.954182 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.697292D-01
MO Center= 4.4D-02, -6.4D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.197270 6 N s 188 -6.989174 7 N s
190 -5.556304 7 N py 161 -4.499291 6 N py
16 2.668209 1 C py 45 -2.322677 2 O py
15 -2.004906 1 C px 189 -1.910802 7 N px
97 1.799128 4 C s 206 -1.716249 8 H s
Vector 55 Occ=0.000000D+00 E= 2.814772D-01
MO Center= -3.6D-01, -1.6D-01, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.787156 1 C s 188 -10.262929 7 N s
101 -6.413753 4 C s 74 5.151534 3 N py
206 -3.801477 8 H s 161 -3.421833 6 N py
46 3.036712 2 O pz 159 2.842676 6 N s
102 2.550216 4 C px 226 2.461490 10 H s
Vector 56 Occ=0.000000D+00 E= 2.920004D-01
MO Center= -1.9D-01, 4.4D-01, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.043103 6 N s 188 -15.030094 7 N s
101 -9.650406 4 C s 14 8.473874 1 C s
72 -8.515828 3 N s 190 -6.412272 7 N py
16 6.169749 1 C py 216 3.785960 9 H s
10 3.012632 1 C s 184 2.738975 7 N s
Vector 57 Occ=0.000000D+00 E= 3.002110D-01
MO Center= -2.6D-01, -3.4D-01, -5.4D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.240359 3 N s 101 -5.670945 4 C s
188 4.365652 7 N s 161 4.197110 6 N py
190 3.840036 7 N py 43 -3.275251 2 O s
130 -3.191852 5 O s 14 2.669471 1 C s
16 -2.495550 1 C py 97 -2.332945 4 C s
Vector 58 Occ=0.000000D+00 E= 3.059818D-01
MO Center= 1.9D-01, 2.1D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 20.228230 7 N s 159 -16.537208 6 N s
161 9.531548 6 N py 190 8.642311 7 N py
72 -5.195873 3 N s 73 3.997217 3 N px
102 -3.826529 4 C px 216 3.705326 9 H s
206 -3.670299 8 H s 16 -3.022376 1 C py
Vector 59 Occ=0.000000D+00 E= 3.224634D-01
MO Center= 3.7D-02, 7.6D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.562558 7 N s 159 -13.366516 6 N s
72 -6.639665 3 N s 190 6.415366 7 N py
43 3.964674 2 O s 10 -3.219504 1 C s
206 -3.159692 8 H s 161 3.082898 6 N py
46 2.889858 2 O pz 160 -2.592955 6 N px
Vector 60 Occ=0.000000D+00 E= 3.274163D-01
MO Center= 5.0D-02, 3.7D-01, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.214226 6 N s 101 -9.648070 4 C s
14 7.423286 1 C s 72 -6.935843 3 N s
188 -6.775311 7 N s 161 -6.696947 6 N py
73 -6.473763 3 N px 160 -5.964703 6 N px
16 4.587555 1 C py 103 4.283167 4 C py
Vector 61 Occ=0.000000D+00 E= 3.389615D-01
MO Center= -3.8D-02, 1.2D+00, 1.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.566455 6 N s 188 -21.505389 7 N s
190 -7.650112 7 N py 161 -7.184523 6 N py
101 -4.720369 4 C s 14 4.658966 1 C s
160 3.921166 6 N px 102 -3.807829 4 C px
131 2.943637 5 O px 97 -2.861946 4 C s
Vector 62 Occ=0.000000D+00 E= 3.447474D-01
MO Center= -1.4D-01, 1.8D+00, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.196194 6 N s 188 -27.162380 7 N s
14 24.557783 1 C s 101 -23.888850 4 C s
103 11.912548 4 C py 16 9.816670 1 C py
190 -6.934117 7 N py 97 -6.003936 4 C s
161 -5.843826 6 N py 10 4.340728 1 C s
Vector 63 Occ=0.000000D+00 E= 3.541115D-01
MO Center= 2.7D-01, 1.0D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.207580 7 N s 101 15.146829 4 C s
159 -12.241115 6 N s 14 -11.423329 1 C s
16 -10.224831 1 C py 160 -7.845404 6 N px
190 7.020241 7 N py 130 -6.062519 5 O s
103 -5.786666 4 C py 226 4.685094 10 H s
Vector 64 Occ=0.000000D+00 E= 3.750796D-01
MO Center= -4.8D-01, -3.4D-01, -3.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -9.005205 4 C s 43 8.271190 2 O s
72 6.974287 3 N s 10 -5.982801 1 C s
159 -5.687639 6 N s 14 4.337180 1 C s
16 4.271578 1 C py 73 4.015407 3 N px
97 -3.938490 4 C s 102 3.505217 4 C px
Vector 65 Occ=0.000000D+00 E= 3.889233D-01
MO Center= 5.6D-01, 1.2D-01, 8.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.520387 7 N s 43 -8.811037 2 O s
160 8.037517 6 N px 97 6.788936 4 C s
159 -6.672679 6 N s 101 5.475183 4 C s
72 5.346770 3 N s 226 -5.269396 10 H s
14 -4.147963 1 C s 161 3.846375 6 N py
Vector 66 Occ=0.000000D+00 E= 4.112653D-01
MO Center= -5.7D-01, 4.0D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.146118 2 O s 130 -10.579305 5 O s
74 7.533166 3 N py 188 6.488847 7 N s
159 -5.314100 6 N s 161 5.253026 6 N py
190 5.217499 7 N py 206 -4.977965 8 H s
132 4.159617 5 O py 160 -3.972432 6 N px
Vector 67 Occ=0.000000D+00 E= 4.626222D-01
MO Center= -4.0D-01, 5.2D-02, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.794448 6 N s 216 -4.741023 9 H s
188 -4.463519 7 N s 130 4.089387 5 O s
101 -3.881084 4 C s 68 -3.002519 3 N s
99 -2.943231 4 C py 226 -2.836757 10 H s
12 2.735902 1 C py 73 -2.738301 3 N px
Vector 68 Occ=0.000000D+00 E= 5.042248D-01
MO Center= -1.3D-01, -8.8D-02, 2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.217836 6 N s 188 -17.056678 7 N s
10 13.465911 1 C s 97 -10.056669 4 C s
14 8.739410 1 C s 101 -8.673728 4 C s
190 -7.089664 7 N py 161 -5.058119 6 N py
130 4.754441 5 O s 226 -4.507640 10 H s
Vector 69 Occ=0.000000D+00 E= 5.150942D-01
MO Center= -5.7D-01, -1.5D+00, 3.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.254277 4 C s 10 4.483378 1 C s
206 -3.280123 8 H s 73 -2.986976 3 N px
14 2.221518 1 C s 74 -2.110226 3 N py
45 -2.046661 2 O py 43 -1.775711 2 O s
72 -1.762386 3 N s 217 -1.698398 9 H s
Vector 70 Occ=0.000000D+00 E= 5.349625D-01
MO Center= 8.2D-02, -2.2D-02, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.166127 4 C s 10 12.167540 1 C s
72 -5.958733 3 N s 101 5.396786 4 C s
159 -4.681263 6 N s 93 -3.612427 4 C s
184 -3.374173 7 N s 14 3.332897 1 C s
188 -2.967230 7 N s 11 2.890033 1 C px
Vector 71 Occ=0.000000D+00 E= 5.441293D-01
MO Center= -1.1D-01, -4.6D-01, 4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.975661 1 C s 72 -5.953272 3 N s
97 3.613272 4 C s 6 -3.363726 1 C s
43 -3.312636 2 O s 101 3.248615 4 C s
216 2.658270 9 H s 68 -2.334553 3 N s
11 -2.070718 1 C px 14 1.929796 1 C s
Vector 72 Occ=0.000000D+00 E= 5.847330D-01
MO Center= -2.4D-01, -5.6D-01, 1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.779027 6 N s 188 -9.191454 7 N s
10 5.854479 1 C s 101 -4.366610 4 C s
14 4.085915 1 C s 16 3.812879 1 C py
97 -2.874903 4 C s 206 2.805282 8 H s
184 -2.785554 7 N s 190 -2.752851 7 N py
Vector 73 Occ=0.000000D+00 E= 6.032544D-01
MO Center= 2.2D-01, -2.3D-01, 7.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.595250 4 C s 101 7.161622 4 C s
159 -5.996378 6 N s 188 5.850513 7 N s
226 -3.790463 10 H s 160 3.549949 6 N px
14 -2.964394 1 C s 130 -2.923050 5 O s
161 2.906738 6 N py 190 2.908074 7 N py
Vector 74 Occ=0.000000D+00 E= 6.054497D-01
MO Center= -2.0D-01, -8.3D-03, 4.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.075697 3 N s 14 -9.590618 1 C s
10 -8.016772 1 C s 68 6.882996 3 N s
99 6.291403 4 C py 97 -5.446609 4 C s
12 -4.469341 1 C py 159 4.356122 6 N s
43 -4.269410 2 O s 155 3.944122 6 N s
Vector 75 Occ=0.000000D+00 E= 6.158324D-01
MO Center= -6.6D-02, -3.8D-01, 3.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.795081 7 N s 159 -6.078503 6 N s
97 5.440415 4 C s 72 5.342224 3 N s
10 -5.255162 1 C s 68 4.031562 3 N s
161 4.002622 6 N py 226 -3.967886 10 H s
190 3.930671 7 N py 14 -3.264555 1 C s
Vector 76 Occ=0.000000D+00 E= 6.375813D-01
MO Center= -2.8D-02, -5.3D-01, -5.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.164987 4 C s 10 -8.455096 1 C s
188 6.869411 7 N s 99 -5.824225 4 C py
159 -5.714533 6 N s 68 -4.693842 3 N s
72 -4.344135 3 N s 155 -4.233462 6 N s
160 3.498188 6 N px 93 -2.994057 4 C s
Vector 77 Occ=0.000000D+00 E= 6.567992D-01
MO Center= -2.6D-01, 7.8D-01, -2.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.883845 6 N s 216 7.056282 9 H s
97 -6.833601 4 C s 73 5.717805 3 N px
72 -5.331166 3 N s 102 -5.344918 4 C px
226 -4.877614 10 H s 161 4.458588 6 N py
98 -4.171059 4 C px 101 -3.803451 4 C s
Vector 78 Occ=0.000000D+00 E= 6.673754D-01
MO Center= 3.2D-01, -4.7D-02, 2.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.627332 4 C s 188 6.353769 7 N s
11 -5.261459 1 C px 72 -4.012395 3 N s
101 3.897402 4 C s 184 3.710424 7 N s
130 -3.590957 5 O s 93 -3.052505 4 C s
160 3.011446 6 N px 226 -2.883712 10 H s
Vector 79 Occ=0.000000D+00 E= 6.931695D-01
MO Center= -2.7D-01, -3.2D-01, 3.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.182042 3 N s 72 -2.750619 3 N s
14 2.640678 1 C s 74 1.520257 3 N py
10 1.425169 1 C s 100 -1.401330 4 C pz
216 1.364998 9 H s 64 -1.290550 3 N s
69 1.098144 3 N px 188 -1.050918 7 N s
Vector 80 Occ=0.000000D+00 E= 7.130043D-01
MO Center= -6.8D-01, 2.9D-01, -7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.524244 3 N s 10 -4.720542 1 C s
101 -4.291991 4 C s 155 -4.133436 6 N s
184 -3.191064 7 N s 69 2.970950 3 N px
12 -2.643116 1 C py 73 2.563198 3 N px
98 2.508122 4 C px 68 -2.246712 3 N s
Vector 81 Occ=0.000000D+00 E= 7.183919D-01
MO Center= -2.9D-01, 4.3D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.127972 3 N s 68 4.379886 3 N s
73 3.732823 3 N px 97 -3.574977 4 C s
98 3.490634 4 C px 188 -3.302793 7 N s
155 -3.210402 6 N s 184 -2.932362 7 N s
99 2.643266 4 C py 216 2.653025 9 H s
Vector 82 Occ=0.000000D+00 E= 7.287894D-01
MO Center= -1.3D-01, 9.0D-01, -3.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.869187 4 C s 43 -4.969946 2 O s
98 -4.848678 4 C px 10 4.604441 1 C s
12 -4.090188 1 C py 130 -4.024002 5 O s
160 -3.804586 6 N px 72 -3.654313 3 N s
226 3.007603 10 H s 184 2.847451 7 N s
Vector 83 Occ=0.000000D+00 E= 7.491273D-01
MO Center= -1.7D-01, 1.5D-01, 2.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.481698 4 C s 14 -8.473632 1 C s
43 6.671341 2 O s 99 6.620005 4 C py
12 6.430200 1 C py 130 -5.512206 5 O s
159 -4.345979 6 N s 184 -3.678783 7 N s
155 3.651786 6 N s 70 3.293874 3 N py
Vector 84 Occ=0.000000D+00 E= 7.622112D-01
MO Center= 6.1D-01, 1.8D-01, 2.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.714712 3 N s 188 -4.899173 7 N s
159 -4.138502 6 N s 72 3.825961 3 N s
184 3.156137 7 N s 155 2.954811 6 N s
11 2.649787 1 C px 101 1.967920 4 C s
69 1.921416 3 N px 99 1.916276 4 C py
Vector 85 Occ=0.000000D+00 E= 7.729176D-01
MO Center= 1.7D-01, -3.2D-02, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.782502 6 N s 184 5.183054 7 N s
159 -3.426198 6 N s 188 -3.315909 7 N s
160 3.055314 6 N px 73 2.605090 3 N px
14 2.509039 1 C s 226 -2.429161 10 H s
43 -2.235717 2 O s 151 -2.076650 6 N s
Vector 86 Occ=0.000000D+00 E= 7.919289D-01
MO Center= 7.6D-01, 1.4D-01, -9.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.619728 6 N s 97 -6.514414 4 C s
160 -4.035795 6 N px 188 -4.018206 7 N s
161 -3.646209 6 N py 226 3.306944 10 H s
10 -3.127784 1 C s 101 -3.142600 4 C s
184 2.832338 7 N s 155 -2.498877 6 N s
Vector 87 Occ=0.000000D+00 E= 8.199013D-01
MO Center= -8.9D-02, 9.0D-03, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.305523 3 N s 97 -5.933657 4 C s
10 -5.817977 1 C s 72 -3.748803 3 N s
14 -3.686310 1 C s 64 -3.423595 3 N s
101 3.438388 4 C s 184 -3.400114 7 N s
226 3.261504 10 H s 130 2.796514 5 O s
Vector 88 Occ=0.000000D+00 E= 8.331386D-01
MO Center= 5.9D-02, 2.2D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.381515 1 C s 72 -8.189904 3 N s
184 -6.988865 7 N s 155 -6.179085 6 N s
160 -6.096757 6 N px 73 -6.015133 3 N px
159 5.392129 6 N s 68 4.505208 3 N s
216 -3.968782 9 H s 226 3.244248 10 H s
Vector 89 Occ=0.000000D+00 E= 8.390658D-01
MO Center= 5.5D-01, -7.9D-01, 2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.819206 7 N s 159 -12.558559 6 N s
97 7.098534 4 C s 101 6.760883 4 C s
14 -6.503957 1 C s 160 4.545486 6 N px
161 3.354857 6 N py 10 -3.280681 1 C s
68 -2.992449 3 N s 226 -2.626317 10 H s
Vector 90 Occ=0.000000D+00 E= 8.594022D-01
MO Center= 4.2D-01, -5.5D-01, 2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.688048 6 N s 188 -10.715320 7 N s
14 5.957377 1 C s 10 5.682176 1 C s
101 -4.382145 4 C s 68 -3.608824 3 N s
155 -3.179206 6 N s 130 -2.329670 5 O s
190 -2.293052 7 N py 97 2.140421 4 C s
Vector 91 Occ=0.000000D+00 E= 8.652992D-01
MO Center= 3.3D-01, -3.7D-02, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.978301 6 N s 188 -10.124732 7 N s
101 -5.288671 4 C s 14 3.946908 1 C s
155 -3.863359 6 N s 184 2.987819 7 N s
161 -2.848474 6 N py 10 2.509114 1 C s
190 -2.507617 7 N py 160 -2.477643 6 N px
Vector 92 Occ=0.000000D+00 E= 8.849036D-01
MO Center= 5.9D-01, -5.7D-01, 2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.539955 4 C s 155 -7.175119 6 N s
188 4.782252 7 N s 184 3.649308 7 N s
130 -3.392212 5 O s 156 3.162386 6 N px
186 2.423142 7 N py 226 -2.164370 10 H s
161 2.113390 6 N py 74 2.060861 3 N py
Vector 93 Occ=0.000000D+00 E= 9.136144D-01
MO Center= 3.2D-01, -7.5D-01, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.833844 6 N s 188 -13.613244 7 N s
155 -8.812515 6 N s 184 8.222803 7 N s
101 -8.038906 4 C s 14 6.097704 1 C s
190 -5.279910 7 N py 16 4.775331 1 C py
10 -3.556030 1 C s 186 3.473563 7 N py
Vector 94 Occ=0.000000D+00 E= 9.266269D-01
MO Center= -6.6D-02, -2.9D-01, -9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.247347 7 N s 159 -6.956231 6 N s
39 4.397584 2 O s 98 4.174760 4 C px
97 3.834001 4 C s 155 -3.727953 6 N s
11 -3.662466 1 C px 14 -3.509520 1 C s
101 3.139198 4 C s 157 -2.918077 6 N py
Vector 95 Occ=0.000000D+00 E= 9.425175D-01
MO Center= -2.1D-01, -2.9D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.113004 7 N s 188 -11.330848 7 N s
159 9.966305 6 N s 155 -9.632255 6 N s
10 -8.039993 1 C s 14 8.045267 1 C s
101 -7.893822 4 C s 68 4.980745 3 N s
11 -4.751542 1 C px 12 -3.770646 1 C py
Vector 96 Occ=0.000000D+00 E= 9.895810D-01
MO Center= 9.3D-02, -3.5D-01, 1.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.788625 6 N s 10 10.459814 1 C s
188 -9.222980 7 N s 43 -8.555632 2 O s
155 -8.487589 6 N s 68 -7.140742 3 N s
99 -6.868614 4 C py 97 5.424063 4 C s
130 5.153699 5 O s 190 -5.082738 7 N py
Vector 97 Occ=0.000000D+00 E= 1.001145D+00
MO Center= -5.4D-02, 1.6D-01, -5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.293224 7 N s 155 3.119616 6 N s
184 -3.068938 7 N s 159 -2.958189 6 N s
39 2.918078 2 O s 101 2.684405 4 C s
130 -2.215465 5 O s 69 1.832776 3 N px
14 -1.673589 1 C s 215 1.644447 9 H s
Vector 98 Occ=0.000000D+00 E= 1.028793D+00
MO Center= -6.3D-02, -1.2D-01, -1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.700891 7 N s 99 6.550795 4 C py
97 -5.276979 4 C s 68 4.764912 3 N s
130 -4.647666 5 O s 155 4.130356 6 N s
101 3.762343 4 C s 14 -3.717166 1 C s
159 -3.703575 6 N s 16 -3.515009 1 C py
Vector 99 Occ=0.000000D+00 E= 1.050385D+00
MO Center= -4.0D-01, -2.4D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.024274 3 N px 155 4.083613 6 N s
72 3.403728 3 N s 39 3.049159 2 O s
97 -2.907912 4 C s 184 2.638269 7 N s
215 2.618132 9 H s 27 -2.237422 1 C dyy
188 -2.139689 7 N s 226 -1.979047 10 H s
Vector 100 Occ=0.000000D+00 E= 1.078447D+00
MO Center= -1.2D-01, 1.0D+00, -4.2D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.257895 4 C py 130 -5.596636 5 O s
68 5.223150 3 N s 159 4.548056 6 N s
69 4.050911 3 N px 101 -3.436683 4 C s
14 3.060355 1 C s 103 3.067101 4 C py
126 -3.033653 5 O s 128 3.048153 5 O py
Vector 101 Occ=0.000000D+00 E= 1.095455D+00
MO Center= -9.1D-02, 2.9D-01, -1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.167584 4 C s 155 -5.004952 6 N s
43 -4.761787 2 O s 184 3.183068 7 N s
99 -3.146349 4 C py 10 2.623164 1 C s
68 -2.428918 3 N s 101 2.386602 4 C s
72 -2.253877 3 N s 12 -2.118598 1 C py
Vector 102 Occ=0.000000D+00 E= 1.108166D+00
MO Center= -4.9D-02, -2.5D-01, -9.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.639612 7 N s 188 6.769583 7 N s
159 -6.491994 6 N s 10 -6.385485 1 C s
11 -5.471135 1 C px 156 5.348790 6 N px
97 4.713568 4 C s 155 -4.612229 6 N s
99 -4.522041 4 C py 185 -4.312966 7 N px
Vector 103 Occ=0.000000D+00 E= 1.118176D+00
MO Center= -2.5D-01, -9.5D-01, -2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.938698 2 O s 101 -7.295816 4 C s
14 6.910756 1 C s 97 6.828430 4 C s
68 -6.526420 3 N s 16 5.833332 1 C py
188 -4.697061 7 N s 155 -4.174602 6 N s
39 -4.050679 2 O s 126 -3.658041 5 O s
Vector 104 Occ=0.000000D+00 E= 1.156752D+00
MO Center= -7.6D-01, -7.6D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.118271 7 N s 10 -5.124012 1 C s
159 -4.130418 6 N s 39 -3.536449 2 O s
72 3.491809 3 N s 11 -3.379576 1 C px
12 -3.273886 1 C py 14 -2.919199 1 C s
69 2.286975 3 N px 185 -1.814576 7 N px
Vector 105 Occ=0.000000D+00 E= 1.177604D+00
MO Center= -5.1D-01, 3.3D-01, -3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.770618 2 O s 97 3.882942 4 C s
10 -3.203166 1 C s 184 -3.180879 7 N s
12 3.060955 1 C py 11 2.800729 1 C px
14 2.469148 1 C s 126 2.387288 5 O s
130 -2.341242 5 O s 41 2.040014 2 O py
Vector 106 Occ=0.000000D+00 E= 1.195986D+00
MO Center= -1.0D-01, 5.1D-01, -1.4D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.197621 3 N s 97 -6.662286 4 C s
184 -4.224795 7 N s 159 3.508415 6 N s
99 2.910145 4 C py 11 2.723698 1 C px
156 -2.562587 6 N px 160 -2.268616 6 N px
39 -2.203284 2 O s 188 -2.178409 7 N s
Vector 107 Occ=0.000000D+00 E= 1.220735D+00
MO Center= -2.5D-01, 1.6D+00, -4.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.978362 3 N s 97 -3.795028 4 C s
11 2.160264 1 C px 184 -2.065568 7 N s
155 1.930531 6 N s 99 1.859062 4 C py
14 -1.615153 1 C s 129 -1.580487 5 O pz
70 -1.355165 3 N py 98 -1.274791 4 C px
Vector 108 Occ=0.000000D+00 E= 1.241513D+00
MO Center= -6.7D-02, 8.1D-01, -1.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.849558 1 C s 188 -5.570014 7 N s
14 4.827617 1 C s 184 -3.724123 7 N s
97 -3.650926 4 C s 39 -3.446866 2 O s
101 -2.819580 4 C s 159 2.745065 6 N s
102 2.120806 4 C px 70 2.026048 3 N py
Vector 109 Occ=0.000000D+00 E= 1.248654D+00
MO Center= -1.3D-01, -4.5D-01, -2.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.574372 1 C s 12 6.908544 1 C py
126 -6.154767 5 O s 68 -6.062892 3 N s
184 -5.768455 7 N s 97 5.382471 4 C s
101 3.753352 4 C s 159 -3.332640 6 N s
72 -3.283897 3 N s 156 3.040796 6 N px
Vector 110 Occ=0.000000D+00 E= 1.263146D+00
MO Center= -6.7D-02, 2.5D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.594680 2 O s 10 4.632878 1 C s
12 4.040469 1 C py 11 3.456651 1 C px
157 3.348958 6 N py 68 -3.160021 3 N s
98 -3.141039 4 C px 97 -3.074325 4 C s
155 2.301055 6 N s 188 -2.091898 7 N s
Vector 111 Occ=0.000000D+00 E= 1.289274D+00
MO Center= -4.0D-01, 3.2D-01, 7.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.983756 7 N s 10 7.669208 1 C s
97 -7.152148 4 C s 159 6.795038 6 N s
11 -6.360041 1 C px 70 6.317818 3 N py
155 -5.548408 6 N s 188 -5.280121 7 N s
98 4.036143 4 C px 39 -3.331829 2 O s
Vector 112 Occ=0.000000D+00 E= 1.298620D+00
MO Center= 2.7D-04, -1.2D-01, 8.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.266051 4 C s 39 -6.194501 2 O s
12 -5.532843 1 C py 159 -3.950185 6 N s
157 -3.489549 6 N py 188 3.464589 7 N s
70 -2.630917 3 N py 99 -2.628617 4 C py
41 -2.601736 2 O py 155 -2.454969 6 N s
Vector 113 Occ=0.000000D+00 E= 1.354133D+00
MO Center= 3.0D-01, -1.4D-01, 4.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.441868 7 N s 159 8.352515 6 N s
126 7.959180 5 O s 10 7.890602 1 C s
12 -6.767199 1 C py 157 6.402961 6 N py
188 -6.305547 7 N s 39 -6.192800 2 O s
99 -5.671619 4 C py 97 -4.623373 4 C s
Vector 114 Occ=0.000000D+00 E= 1.365878D+00
MO Center= 2.3D-02, 6.6D-02, -4.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.377102 1 C s 68 -4.578641 3 N s
97 -3.733290 4 C s 69 -3.342956 3 N px
155 -3.012689 6 N s 12 2.932303 1 C py
188 -2.893424 7 N s 126 2.857563 5 O s
99 -2.794943 4 C py 72 -2.331014 3 N s
Vector 115 Occ=0.000000D+00 E= 1.409245D+00
MO Center= -4.9D-01, -8.4D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.582844 3 N s 99 6.112336 4 C py
97 5.662846 4 C s 126 -4.513376 5 O s
155 4.061756 6 N s 12 -3.806332 1 C py
130 -3.592902 5 O s 156 -3.431268 6 N px
159 -3.110979 6 N s 72 3.014773 3 N s
Vector 116 Occ=0.000000D+00 E= 1.424402D+00
MO Center= 3.6D-03, -7.4D-01, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.282126 4 C s 10 6.774201 1 C s
159 -6.679036 6 N s 184 -5.346741 7 N s
68 5.124318 3 N s 101 4.516370 4 C s
157 -3.386271 6 N py 93 -2.759975 4 C s
98 2.734013 4 C px 11 2.677496 1 C px
Vector 117 Occ=0.000000D+00 E= 1.442726D+00
MO Center= 2.2D-02, 6.2D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.439708 5 O s 99 9.951443 4 C py
10 8.883527 1 C s 155 6.306281 6 N s
97 5.825657 4 C s 130 -4.849592 5 O s
39 3.943474 2 O s 98 -3.621256 4 C px
69 3.536231 3 N px 159 3.353687 6 N s
Vector 118 Occ=0.000000D+00 E= 1.467245D+00
MO Center= -3.7D-01, 2.3D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.840160 5 O s 10 5.757465 1 C s
99 5.668366 4 C py 68 3.894421 3 N s
188 -3.873294 7 N s 216 -3.884782 9 H s
97 -3.090899 4 C s 72 2.909416 3 N s
161 -2.817914 6 N py 226 2.829856 10 H s
Vector 119 Occ=0.000000D+00 E= 1.482079D+00
MO Center= -5.8D-01, 1.3D-02, -2.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.209304 5 O s 155 -5.100962 6 N s
98 5.060145 4 C px 159 -3.956844 6 N s
99 -3.830743 4 C py 39 3.236665 2 O s
184 2.346514 7 N s 216 2.138555 9 H s
156 2.083349 6 N px 68 1.971853 3 N s
Vector 120 Occ=0.000000D+00 E= 1.522682D+00
MO Center= -1.0D-01, 2.6D-01, -1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.239843 4 C s 184 6.687500 7 N s
99 -5.124864 4 C py 126 5.011128 5 O s
72 -4.598120 3 N s 70 -4.045041 3 N py
157 3.872665 6 N py 155 -3.674845 6 N s
93 -3.449835 4 C s 114 -3.116333 4 C dyy
Vector 121 Occ=0.000000D+00 E= 1.548172D+00
MO Center= 9.8D-02, 4.6D-01, -2.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.925230 2 O s 70 -4.666662 3 N py
101 -4.605310 4 C s 156 4.582828 6 N px
93 4.542717 4 C s 126 -4.219074 5 O s
111 4.152508 4 C dxx 159 3.721399 6 N s
226 -3.704364 10 H s 114 3.444738 4 C dyy
Vector 122 Occ=0.000000D+00 E= 1.558519D+00
MO Center= -1.5D-02, 2.0D-01, 5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.342331 4 C s 10 11.932627 1 C s
68 -9.673288 3 N s 72 -8.621400 3 N s
99 -6.744779 4 C py 69 -5.262393 3 N px
155 -4.333222 6 N s 156 4.149940 6 N px
126 3.994559 5 O s 159 -3.843423 6 N s
Vector 123 Occ=0.000000D+00 E= 1.579740D+00
MO Center= 1.9D-01, 2.6D-01, -1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.010040 4 C s 99 -8.642660 4 C py
126 8.095141 5 O s 159 -7.253152 6 N s
188 7.162904 7 N s 68 -6.592390 3 N s
155 -5.908000 6 N s 156 5.892881 6 N px
69 -5.157479 3 N px 225 -4.934468 10 H s
Vector 124 Occ=0.000000D+00 E= 1.610665D+00
MO Center= 1.6D-01, -1.4D-01, 4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.621294 6 N s 10 5.357577 1 C s
156 -3.494997 6 N px 98 -3.240094 4 C px
126 -3.046197 5 O s 159 2.833364 6 N s
68 -2.533103 3 N s 157 -2.429616 6 N py
225 2.389894 10 H s 43 -2.370485 2 O s
Vector 125 Occ=0.000000D+00 E= 1.624427D+00
MO Center= 1.3D-01, 1.0D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.367941 6 N s 156 -4.021383 6 N px
97 -2.571288 4 C s 99 2.468621 4 C py
159 2.355145 6 N s 70 2.071305 3 N py
184 1.605960 7 N s 39 -1.591720 2 O s
98 -1.597533 4 C px 225 1.594095 10 H s
Vector 126 Occ=0.000000D+00 E= 1.637689D+00
MO Center= -2.3D-01, 7.9D-02, 5.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.584542 6 N s 68 -4.679748 3 N s
69 -4.415921 3 N px 215 -3.212705 9 H s
156 -3.137658 6 N px 184 2.592880 7 N s
98 -2.565628 4 C px 64 2.113125 3 N s
10 1.825460 1 C s 84 1.636243 3 N dxz
Vector 127 Occ=0.000000D+00 E= 1.727193D+00
MO Center= 5.5D-01, -1.0D-02, 3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.578573 7 N dyz 10 1.504458 1 C s
173 1.498210 6 N dyz 68 -1.320650 3 N s
159 -1.293549 6 N s 101 1.237804 4 C s
187 1.208911 7 N pz 171 1.150434 6 N dxz
200 -0.972512 7 N dxz 158 -0.964511 6 N pz
Vector 128 Occ=0.000000D+00 E= 1.734273D+00
MO Center= -1.2D-01, 1.3D+00, 3.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.058287 3 N s 12 -5.271153 1 C py
184 5.212619 7 N s 69 4.497288 3 N px
10 -4.154829 1 C s 155 3.592011 6 N s
156 -3.058091 6 N px 72 2.725754 3 N s
215 2.243349 9 H s 188 2.086540 7 N s
Vector 129 Occ=0.000000D+00 E= 1.822356D+00
MO Center= 3.8D-01, 2.2D-01, 3.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.618493 3 N s 97 -6.965402 4 C s
10 -5.063074 1 C s 184 4.916010 7 N s
155 3.829515 6 N s 69 2.833747 3 N px
185 -2.639259 7 N px 12 -2.397248 1 C py
6 -2.383323 1 C s 98 -2.391658 4 C px
Vector 130 Occ=0.000000D+00 E= 1.849066D+00
MO Center= -4.3D-01, -4.6D-01, -3.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.645349 6 N s 188 -2.845699 7 N s
10 2.355528 1 C s 14 2.040432 1 C s
101 -1.985734 4 C s 98 -1.579949 4 C px
70 -1.568416 3 N py 184 -1.545437 7 N s
55 -1.298711 2 O dxz 11 1.242729 1 C px
Vector 131 Occ=0.000000D+00 E= 1.874619D+00
MO Center= -1.7D-01, 8.6D-02, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.637891 7 N s 10 -6.101225 1 C s
14 -4.904218 1 C s 101 4.805991 4 C s
11 -4.488514 1 C px 159 -3.680875 6 N s
70 3.567419 3 N py 185 -3.379968 7 N px
188 2.912958 7 N s 68 2.855233 3 N s
Vector 132 Occ=0.000000D+00 E= 1.926584D+00
MO Center= 3.6D-01, -3.4D-01, 2.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.142386 7 N s 155 -9.775139 6 N s
186 5.563973 7 N py 10 -5.318505 1 C s
68 -4.903470 3 N s 157 4.849854 6 N py
159 4.650310 6 N s 188 -4.326827 7 N s
12 -3.889373 1 C py 185 -3.693693 7 N px
Vector 133 Occ=0.000000D+00 E= 1.949205D+00
MO Center= 1.7D-01, 2.9D-02, -2.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.311774 3 N s 184 7.200592 7 N s
27 -3.104788 1 C dyy 12 -3.059881 1 C py
188 -2.564683 7 N s 215 -2.557466 9 H s
87 -2.436851 3 N dzz 186 2.439286 7 N py
155 2.363130 6 N s 39 2.338228 2 O s
Vector 134 Occ=0.000000D+00 E= 1.996051D+00
MO Center= 1.8D-01, -4.0D-01, 3.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.072344 6 N s 159 -8.013530 6 N s
188 5.457702 7 N s 184 2.977504 7 N s
225 -2.608134 10 H s 11 -2.572368 1 C px
185 -2.471478 7 N px 161 2.344756 6 N py
68 -2.025197 3 N s 10 -1.989187 1 C s
Vector 135 Occ=0.000000D+00 E= 2.016766D+00
MO Center= 3.5D-01, 2.2D-01, -6.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.148025 6 N s 184 -11.063461 7 N s
159 -4.766576 6 N s 11 4.231823 1 C px
185 3.812564 7 N px 101 3.370752 4 C s
98 -3.142012 4 C px 14 -2.711444 1 C s
174 -2.598133 6 N dzz 24 2.266480 1 C dxx
Vector 136 Occ=0.000000D+00 E= 2.021004D+00
MO Center= -2.2D-01, -3.4D-01, -3.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.071389 3 N s 11 2.415378 1 C px
70 -1.970185 3 N py 157 1.817429 6 N py
188 -1.826208 7 N s 186 1.758148 7 N py
98 -1.656723 4 C px 28 1.465924 1 C dyz
155 1.371677 6 N s 114 -1.320737 4 C dyy
Vector 137 Occ=0.000000D+00 E= 2.040745D+00
MO Center= -3.7D-02, -4.4D-01, 3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.948554 3 N s 159 8.925954 6 N s
155 -7.578016 6 N s 188 -5.503630 7 N s
97 -4.165926 4 C s 225 2.941856 10 H s
161 -2.890605 6 N py 160 -2.856608 6 N px
72 -2.760885 3 N s 101 -2.704739 4 C s
Vector 138 Occ=0.000000D+00 E= 2.140055D+00
MO Center= 3.0D-01, 4.0D-02, 5.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.571077 1 C s 68 -4.195007 3 N s
99 -3.548612 4 C py 184 -3.514297 7 N s
188 -3.472653 7 N s 186 2.899973 7 N py
11 2.702693 1 C px 130 2.700000 5 O s
157 2.694036 6 N py 201 2.539083 7 N dyy
Vector 139 Occ=0.000000D+00 E= 2.141667D+00
MO Center= 1.7D-01, 4.5D-01, -2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.317091 6 N s 114 6.230417 4 C dyy
188 -5.410302 7 N s 215 5.332213 9 H s
184 5.287219 7 N s 225 5.137368 10 H s
126 -4.425570 5 O s 155 -3.496107 6 N s
82 -3.451797 3 N dxx 72 3.308514 3 N s
Vector 140 Occ=0.000000D+00 E= 2.202416D+00
MO Center= 2.3D-02, -8.2D-03, -7.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.851025 7 N s 188 -6.835390 7 N s
68 -5.486151 3 N s 39 3.885849 2 O s
25 3.059303 1 C dxy 205 -2.928354 8 H s
64 2.644983 3 N s 159 2.593770 6 N s
85 2.283413 3 N dyy 72 2.252915 3 N s
Vector 141 Occ=0.000000D+00 E= 2.225919D+00
MO Center= 1.0D-01, 2.6D-01, 1.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.438510 7 N s 188 -7.587965 7 N s
155 -4.724668 6 N s 159 4.583361 6 N s
68 -3.997545 3 N s 101 -3.569123 4 C s
14 3.522431 1 C s 25 2.766148 1 C dxy
180 -2.719541 7 N s 39 -2.682173 2 O s
Vector 142 Occ=0.000000D+00 E= 2.260831D+00
MO Center= 1.8D-02, -5.4D-01, -2.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.651198 2 O s 205 -3.344358 8 H s
188 -3.114211 7 N s 155 2.966646 6 N s
12 2.313668 1 C py 184 2.179484 7 N s
42 1.796824 2 O pz 25 -1.761335 1 C dxy
112 1.750791 4 C dxy 201 -1.731492 7 N dyy
Vector 143 Occ=0.000000D+00 E= 2.291582D+00
MO Center= -1.9D-01, -8.4D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.368212 7 N s 188 -5.368570 7 N s
205 4.916657 8 H s 39 -4.498711 2 O s
14 3.936000 1 C s 215 -3.455135 9 H s
10 -3.072796 1 C s 101 -2.910721 4 C s
155 -2.611242 6 N s 42 -2.551726 2 O pz
Vector 144 Occ=0.000000D+00 E= 2.301329D+00
MO Center= -9.0D-02, -5.4D-01, -9.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.827947 6 N s 205 3.368602 8 H s
39 -3.105875 2 O s 27 2.966084 1 C dyy
159 -2.562338 6 N s 114 -2.429539 4 C dyy
10 -2.408165 1 C s 70 -2.162449 3 N py
42 -2.097835 2 O pz 225 -1.997495 10 H s
Vector 145 Occ=0.000000D+00 E= 2.370967D+00
MO Center= 8.4D-02, -1.4D-02, 3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.297415 6 N s 39 -5.125372 2 O s
188 -5.032323 7 N s 155 -4.462978 6 N s
215 4.304215 9 H s 225 -4.109756 10 H s
72 -3.542914 3 N s 169 3.417293 6 N dxx
184 3.368498 7 N s 10 3.333008 1 C s
Vector 146 Occ=0.000000D+00 E= 2.461917D+00
MO Center= -2.1D-01, -8.6D-01, 8.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.307472 2 O s 12 5.796389 1 C py
225 -5.196018 10 H s 41 3.652416 2 O py
156 3.554078 6 N px 11 2.700274 1 C px
169 2.654171 6 N dxx 151 2.143192 6 N s
27 -2.128202 1 C dyy 6 -2.022458 1 C s
Vector 147 Occ=0.000000D+00 E= 2.598491D+00
MO Center= -3.2D-01, -9.0D-01, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 4.219615 1 C dxy 39 -3.994086 2 O s
99 -2.221823 4 C py 159 -2.111335 6 N s
188 2.074750 7 N s 12 -1.855773 1 C py
24 1.853763 1 C dxx 126 1.796295 5 O s
41 -1.658289 2 O py 14 -1.611969 1 C s
Vector 148 Occ=0.000000D+00 E= 2.663769D+00
MO Center= -6.2D-02, 9.6D-01, 1.0D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.170899 4 C dxy 188 3.226789 7 N s
159 -3.204124 6 N s 39 -2.956428 2 O s
101 2.955475 4 C s 14 -2.649663 1 C s
25 2.552486 1 C dxy 126 2.415495 5 O s
155 2.006583 6 N s 16 -1.902137 1 C py
Vector 149 Occ=0.000000D+00 E= 2.704853D+00
MO Center= -3.4D-01, 1.2D+00, -3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.262529 5 O s 99 -6.297044 4 C py
128 -5.328191 5 O py 39 -4.587530 2 O s
93 -4.078265 4 C s 155 -4.079884 6 N s
114 -3.937243 4 C dyy 184 3.876061 7 N s
12 -3.770217 1 C py 97 -2.776374 4 C s
Vector 150 Occ=0.000000D+00 E= 2.771382D+00
MO Center= -5.8D-01, -8.7D-01, 1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.901237 5 O s 184 3.871218 7 N s
99 -3.747612 4 C py 128 -3.064455 5 O py
12 -2.822309 1 C py 93 -2.487233 4 C s
10 -2.301477 1 C s 157 2.017394 6 N py
72 1.994108 3 N s 205 -1.991483 8 H s
Vector 151 Occ=0.000000D+00 E= 2.899133D+00
MO Center= -1.4D-01, 4.2D-01, -2.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.742917 3 N px 96 1.493027 4 C pz
10 -1.476649 1 C s 215 1.437629 9 H s
9 1.072201 1 C pz 92 -1.044388 4 C pz
97 -1.034106 4 C s 99 0.968835 4 C py
159 -0.854096 6 N s 73 0.848867 3 N px
Vector 152 Occ=0.000000D+00 E= 2.950137D+00
MO Center= -2.3D-01, -2.0D-01, -4.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.786986 5 O s 39 -1.508709 2 O s
9 -1.442258 1 C pz 96 1.190061 4 C pz
12 -1.175423 1 C py 156 -1.149416 6 N px
159 1.037329 6 N s 188 -1.015603 7 N s
14 -0.993525 1 C s 5 0.963885 1 C pz
Vector 153 Occ=0.000000D+00 E= 3.052839D+00
MO Center= -3.6D-01, 3.0D-01, -3.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.250146 9 H s 225 -4.109160 10 H s
69 3.843154 3 N px 156 3.572345 6 N px
159 -3.161036 6 N s 184 2.602208 7 N s
188 2.430078 7 N s 39 2.028773 2 O s
72 1.834692 3 N s 101 1.797050 4 C s
Vector 154 Occ=0.000000D+00 E= 3.181541D+00
MO Center= -2.2D-01, 2.5D-01, -8.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.255093 5 O s 39 5.520735 2 O s
184 -3.746203 7 N s 43 -3.389229 2 O s
10 2.617072 1 C s 159 2.470869 6 N s
130 -2.092231 5 O s 225 1.577902 10 H s
58 -1.568108 2 O dzz 114 -1.526980 4 C dyy
Vector 155 Occ=0.000000D+00 E= 3.230363D+00
MO Center= -2.1D-01, 1.6D+00, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.007130 5 O s 184 5.359357 7 N s
99 -5.253237 4 C py 39 -4.673287 2 O s
155 -4.576592 6 N s 145 -2.693966 5 O dzz
143 -2.677778 5 O dyy 157 2.607959 6 N py
140 -2.558037 5 O dxx 122 -2.482566 5 O s
Vector 156 Occ=0.000000D+00 E= 3.258502D+00
MO Center= -2.3D-01, -5.6D-01, -5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.129556 2 O s 114 2.255292 4 C dyy
69 -1.955879 3 N px 43 -1.909804 2 O s
12 1.872041 1 C py 72 -1.870237 3 N s
157 1.802509 6 N py 225 -1.799006 10 H s
68 -1.781898 3 N s 156 1.776808 6 N px
Vector 157 Occ=0.000000D+00 E= 3.271606D+00
MO Center= -2.7D-01, -8.7D-01, -8.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.749421 2 O s 126 -2.547871 5 O s
43 -2.390322 2 O s 12 2.022487 1 C py
101 1.979372 4 C s 58 -1.736486 2 O dzz
184 -1.671437 7 N s 53 -1.515477 2 O dxx
56 -1.478636 2 O dyy 159 -1.402207 6 N s
Vector 158 Occ=0.000000D+00 E= 3.318591D+00
MO Center= -1.4D-01, 6.6D-01, -3.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.738170 7 N s 107 -1.552513 4 C dxz
10 -1.334805 1 C s 39 -1.310408 2 O s
113 1.163797 4 C dxz 72 -1.063552 3 N s
11 -1.027003 1 C px 43 0.919244 2 O s
97 -0.756834 4 C s 20 -0.688082 1 C dxz
Vector 159 Occ=0.000000D+00 E= 3.355235D+00
MO Center= -2.1D-01, 2.0D-01, -1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.146759 1 C s 159 1.398863 6 N s
184 -1.334664 7 N s 215 1.326919 9 H s
99 1.282844 4 C py 109 -1.277134 4 C dyz
126 -1.245157 5 O s 69 1.020273 3 N px
22 0.962975 1 C dyz 68 -0.963428 3 N s
Vector 160 Occ=0.000000D+00 E= 3.392863D+00
MO Center= -2.4D-01, 5.6D-01, -2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.263857 4 C s 68 -4.284768 3 N s
99 -2.425814 4 C py 155 -2.427172 6 N s
43 -1.459557 2 O s 116 -1.412736 4 C dzz
130 1.293691 5 O s 11 -1.276175 1 C px
74 -1.281350 3 N py 95 1.280052 4 C py
Vector 161 Occ=0.000000D+00 E= 3.444238D+00
MO Center= -7.5D-02, 1.2D-01, -2.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.574060 6 N s 184 -5.205294 7 N s
126 -3.471584 5 O s 99 3.370924 4 C py
68 2.781738 3 N s 98 -2.646154 4 C px
156 -2.572524 6 N px 11 2.557372 1 C px
25 2.355733 1 C dxy 97 -2.353469 4 C s
Vector 162 Occ=0.000000D+00 E= 3.462361D+00
MO Center= -2.2D-01, 6.0D-02, -5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.594052 1 C s 184 -3.384159 7 N s
12 2.765412 1 C py 11 1.770014 1 C px
126 -1.771411 5 O s 225 -1.522257 10 H s
205 1.311944 8 H s 99 1.276093 4 C py
188 -1.178481 7 N s 115 -1.145450 4 C dyz
Vector 163 Occ=0.000000D+00 E= 3.499677D+00
MO Center= -2.3D-01, -4.7D-01, -8.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.855510 1 C s 188 -1.579631 7 N s
39 -1.525810 2 O s 22 -1.311703 1 C dyz
112 -1.266731 4 C dxy 28 1.194274 1 C dyz
184 -1.120183 7 N s 24 1.063828 1 C dxx
225 -0.983737 10 H s 7 0.886863 1 C px
Vector 164 Occ=0.000000D+00 E= 3.530346D+00
MO Center= 2.3D-02, 7.2D-01, -1.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.624062 3 N s 97 -3.013597 4 C s
70 2.461306 3 N py 94 2.317184 4 C px
184 2.147546 7 N s 98 2.064767 4 C px
69 1.999173 3 N px 155 -1.956372 6 N s
112 -1.884229 4 C dxy 225 1.826182 10 H s
Vector 165 Occ=0.000000D+00 E= 3.552251D+00
MO Center= -7.3D-02, -9.2D-02, -2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.237423 3 N s 72 -4.202998 3 N s
10 4.121827 1 C s 69 -3.779780 3 N px
215 -2.842829 9 H s 155 -2.723001 6 N s
159 2.465656 6 N s 99 -2.356616 4 C py
112 2.312520 4 C dxy 126 2.087653 5 O s
Vector 166 Occ=0.000000D+00 E= 3.576210D+00
MO Center= -2.3D-01, 1.6D-01, -2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.029001 4 C s 10 3.806179 1 C s
68 -3.052994 3 N s 70 2.749699 3 N py
155 2.746285 6 N s 188 -2.554545 7 N s
12 2.437674 1 C py 25 -1.945590 1 C dxy
159 1.835361 6 N s 8 1.703881 1 C py
Vector 167 Occ=0.000000D+00 E= 3.646869D+00
MO Center= 1.4D-01, -5.3D-01, -1.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.986914 2 O s 184 -3.617140 7 N s
155 2.226679 6 N s 7 2.094528 1 C px
185 1.931432 7 N px 8 1.810291 1 C py
11 1.799404 1 C px 41 1.804426 2 O py
10 -1.787664 1 C s 159 1.718595 6 N s
Vector 168 Occ=0.000000D+00 E= 3.674246D+00
MO Center= -1.5D-01, 6.7D-02, -2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.727131 5 O s 184 4.363844 7 N s
188 3.406447 7 N s 10 -3.305871 1 C s
159 -3.011857 6 N s 155 -2.920661 6 N s
68 -2.573764 3 N s 99 -2.456548 4 C py
39 -2.216171 2 O s 95 -2.195456 4 C py
Vector 169 Occ=0.000000D+00 E= 3.705872D+00
MO Center= 6.6D-01, 2.0D-01, 1.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.602735 2 O s 184 -2.342674 7 N s
68 -1.573687 3 N s 8 1.512119 1 C py
155 1.402437 6 N s 97 -1.337061 4 C s
25 -1.163617 1 C dxy 156 -1.162271 6 N px
112 1.117114 4 C dxy 185 1.029408 7 N px
Vector 170 Occ=0.000000D+00 E= 3.765643D+00
MO Center= -3.5D-01, -9.3D-01, 2.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.684730 4 C s 126 1.524195 5 O s
10 1.456957 1 C s 99 -1.383762 4 C py
155 -1.210995 6 N s 68 -1.124061 3 N s
156 0.966960 6 N px 39 0.927969 2 O s
95 -0.920246 4 C py 128 -0.874204 5 O py
Vector 171 Occ=0.000000D+00 E= 3.775699D+00
MO Center= -7.4D-01, -1.3D+00, 2.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.335401 5 O s 159 -2.227789 6 N s
97 2.007509 4 C s 155 -1.994845 6 N s
184 2.003664 7 N s 99 -1.692355 4 C py
156 1.395166 6 N px 128 -1.014264 5 O py
188 1.002526 7 N s 25 0.995079 1 C dxy
Vector 172 Occ=0.000000D+00 E= 3.881440D+00
MO Center= -3.7D-01, -1.2D-01, -2.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.824432 3 N s 99 4.087772 4 C py
126 -3.555308 5 O s 155 3.436787 6 N s
69 3.086172 3 N px 97 -2.625184 4 C s
72 2.432500 3 N s 10 -2.140863 1 C s
12 -2.024215 1 C py 39 -1.880655 2 O s
Vector 173 Occ=0.000000D+00 E= 3.908460D+00
MO Center= 2.6D-01, 7.3D-01, -4.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.624651 4 C s 184 2.623981 7 N s
226 -1.779744 10 H s 157 1.749018 6 N py
112 -1.723255 4 C dxy 93 -1.663559 4 C s
111 -1.602820 4 C dxx 160 1.462466 6 N px
188 1.453165 7 N s 114 1.270094 4 C dyy
Vector 174 Occ=0.000000D+00 E= 3.944243D+00
MO Center= -6.4D-01, -2.0D+00, 4.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.053795 5 O s 97 1.849229 4 C s
155 -1.768710 6 N s 99 -1.725392 4 C py
39 -1.563740 2 O s 68 -1.459922 3 N s
159 -1.352082 6 N s 10 1.191816 1 C s
188 1.089786 7 N s 69 -1.038507 3 N px
Vector 175 Occ=0.000000D+00 E= 3.958559D+00
MO Center= 1.0D+00, 2.4D-02, 3.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.899789 7 N s 159 -1.430044 6 N s
183 -1.112700 7 N pz 156 1.090835 6 N px
225 -0.955858 10 H s 97 0.950593 4 C s
216 0.903745 9 H s 179 0.879825 7 N pz
126 0.868506 5 O s 160 0.871885 6 N px
Vector 176 Occ=0.000000D+00 E= 4.048343D+00
MO Center= -3.7D-02, 1.3D-01, -2.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.205119 3 N s 39 -2.079567 2 O s
25 1.736496 1 C dxy 216 1.492012 9 H s
69 1.441438 3 N px 12 -1.423739 1 C py
99 1.417997 4 C py 226 -1.284466 10 H s
73 1.248506 3 N px 126 -1.217322 5 O s
Vector 177 Occ=0.000000D+00 E= 4.085790D+00
MO Center= -2.4D-01, -1.5D-01, 1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.064711 1 C s 72 -1.446184 3 N s
69 -1.194050 3 N px 159 1.175714 6 N s
98 -1.110124 4 C px 157 1.026063 6 N py
67 -0.996805 3 N pz 70 -0.911295 3 N py
25 0.899289 1 C dxy 39 -0.868236 2 O s
Vector 178 Occ=0.000000D+00 E= 4.108758D+00
MO Center= 8.6D-01, 3.0D-01, 1.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.734511 6 N py 68 -1.350778 3 N s
10 1.200556 1 C s 25 1.179192 1 C dxy
97 1.055701 4 C s 155 -1.020061 6 N s
27 0.981142 1 C dyy 154 -0.965340 6 N pz
158 0.910819 6 N pz 184 0.899167 7 N s
Vector 179 Occ=0.000000D+00 E= 4.139839D+00
MO Center= -2.8D-01, 2.3D-01, -2.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.198215 3 N s 97 -2.782916 4 C s
159 2.501628 6 N s 155 2.473964 6 N s
99 2.407202 4 C py 126 -2.288333 5 O s
72 2.209107 3 N s 69 2.067189 3 N px
98 -2.004895 4 C px 215 1.930468 9 H s
Vector 180 Occ=0.000000D+00 E= 4.179779D+00
MO Center= -5.2D-01, -1.5D+00, 2.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.028286 3 N py 157 -1.449977 6 N py
206 1.429634 8 H s 12 1.408016 1 C py
25 -1.414632 1 C dxy 10 1.390500 1 C s
184 -1.325690 7 N s 188 -1.084237 7 N s
155 1.055719 6 N s 226 1.033649 10 H s
Vector 181 Occ=0.000000D+00 E= 4.204052D+00
MO Center= 9.1D-02, 2.1D-01, -1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.120868 6 N s 68 2.902966 3 N s
184 2.188787 7 N s 111 -2.038109 4 C dxx
93 -1.886027 4 C s 101 1.880189 4 C s
27 -1.852834 1 C dyy 156 -1.621084 6 N px
225 -1.623901 10 H s 72 -1.607236 3 N s
Vector 182 Occ=0.000000D+00 E= 4.271753D+00
MO Center= -5.6D-01, -3.0D-01, 7.2D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.696939 4 C py 68 2.637225 3 N s
155 2.573206 6 N s 114 -2.542717 4 C dyy
70 1.890468 3 N py 156 -1.848839 6 N px
97 -1.673035 4 C s 95 1.664371 4 C py
10 1.589979 1 C s 24 -1.525742 1 C dxx
Vector 183 Occ=0.000000D+00 E= 4.308867D+00
MO Center= 5.5D-01, 5.0D-01, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.963397 4 C s 68 4.538576 3 N s
69 3.236649 3 N px 156 -3.152017 6 N px
155 2.525251 6 N s 114 -2.363300 4 C dyy
99 2.246855 4 C py 10 -2.126234 1 C s
112 1.773108 4 C dxy 184 1.728358 7 N s
Vector 184 Occ=0.000000D+00 E= 4.877755D+00
MO Center= 3.1D-01, 1.3D-02, 2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.747904 7 N s 97 1.168909 4 C s
11 -1.138262 1 C px 80 1.137888 3 N dyz
185 -1.057538 7 N px 6 -1.019915 1 C s
7 -1.007545 1 C px 167 0.966207 6 N dyz
24 -0.921947 1 C dxx 68 -0.859395 3 N s
Vector 185 Occ=0.000000D+00 E= 4.901670D+00
MO Center= 8.1D-01, -3.0D-01, 3.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.879541 7 N s 6 2.793863 1 C s
24 2.226706 1 C dxx 27 1.891441 1 C dyy
181 1.684324 7 N px 185 1.626447 7 N px
39 -1.487499 2 O s 10 -1.424059 1 C s
198 -1.385376 7 N dxx 43 1.365765 2 O s
Vector 186 Occ=0.000000D+00 E= 4.906787D+00
MO Center= 1.1D+00, -5.5D-02, 6.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.226481 6 N dxz 194 1.053910 7 N dxz
196 0.917483 7 N dyz 171 -0.902714 6 N dxz
97 -0.844088 4 C s 200 -0.735603 7 N dxz
10 -0.706777 1 C s 167 -0.649957 6 N dyz
202 -0.570400 7 N dyz 73 0.566351 3 N px
Vector 187 Occ=0.000000D+00 E= 4.950742D+00
MO Center= 4.1D-01, -4.1D-01, 2.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.641457 1 C s 97 -1.575042 4 C s
6 -1.461327 1 C s 184 -1.379621 7 N s
155 1.309969 6 N s 196 1.238631 7 N dyz
93 1.151937 4 C s 83 -1.096202 3 N dxy
66 -1.087024 3 N py 202 -1.002120 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.966171D+00
MO Center= 5.4D-01, -3.0D-01, 1.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.646894 1 C s 97 -1.924522 4 C s
155 1.719723 6 N s 184 -1.507160 7 N s
6 -1.153312 1 C s 66 -1.001859 3 N py
194 0.996833 7 N dxz 93 0.987477 4 C s
83 -0.862163 3 N dxy 196 -0.865818 7 N dyz
Vector 189 Occ=0.000000D+00 E= 5.013965D+00
MO Center= 1.6D-01, 3.7D-01, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.470886 4 C s 68 1.458263 3 N s
155 1.374776 6 N s 70 1.252529 3 N py
80 1.221953 3 N dyz 184 -1.178647 7 N s
167 -1.159882 6 N dyz 157 -1.144398 6 N py
86 -1.115026 3 N dyz 173 1.014533 6 N dyz
Vector 190 Occ=0.000000D+00 E= 5.059640D+00
MO Center= -4.0D-01, 5.6D-02, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.193373 7 N s 68 2.585935 3 N s
10 -1.928730 1 C s 69 1.478844 3 N px
78 1.302492 3 N dxz 84 -1.210129 3 N dxz
12 -1.064720 1 C py 157 0.993899 6 N py
186 0.823421 7 N py 70 -0.786111 3 N py
Vector 191 Occ=0.000000D+00 E= 5.074210D+00
MO Center= 4.2D-01, 1.1D-01, 1.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.460441 7 N s 97 -1.793936 4 C s
68 1.744140 3 N s 10 -1.341445 1 C s
157 1.336389 6 N py 225 -1.073065 10 H s
126 1.012320 5 O s 188 -0.941163 7 N s
171 -0.927319 6 N dxz 186 0.926829 7 N py
Vector 192 Occ=0.000000D+00 E= 5.086971D+00
MO Center= 2.5D-01, 2.3D-01, 8.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.204154 7 N s 159 -1.830627 6 N s
157 -1.690162 6 N py 155 1.531888 6 N s
186 -1.440693 7 N py 184 -1.303915 7 N s
97 1.259394 4 C s 126 -1.180517 5 O s
68 -1.034826 3 N s 215 1.008547 9 H s
Vector 193 Occ=0.000000D+00 E= 5.112403D+00
MO Center= -1.3D-01, 4.5D-01, -3.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.021559 6 N s 215 -2.023789 9 H s
10 -1.837360 1 C s 184 1.797128 7 N s
68 -1.503091 3 N s 69 -1.483354 3 N px
188 1.352095 7 N s 65 -1.319122 3 N px
159 -1.287318 6 N s 84 1.115555 3 N dxz
Vector 194 Occ=0.000000D+00 E= 5.113371D+00
MO Center= -4.3D-01, -1.1D+00, -8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.657406 3 N s 97 -1.959523 4 C s
12 -1.427983 1 C py 10 -1.257832 1 C s
184 1.129334 7 N s 24 -1.077153 1 C dxx
69 1.081891 3 N px 185 -1.058568 7 N px
64 -1.042333 3 N s 87 -0.999189 3 N dzz
Vector 195 Occ=0.000000D+00 E= 5.140144D+00
MO Center= 6.3D-01, 2.0D-01, 3.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.540998 6 N s 170 -2.110825 6 N dxy
157 1.775550 6 N py 126 1.603862 5 O s
14 -1.465211 1 C s 93 -1.455231 4 C s
98 -1.381883 4 C px 68 -1.359772 3 N s
156 -1.365743 6 N px 101 1.266525 4 C s
Vector 196 Occ=0.000000D+00 E= 5.208027D+00
MO Center= -3.6D-01, 2.1D+00, -4.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.500707 5 O pz 121 -1.212494 5 O pz
129 -0.875150 5 O pz 10 0.747038 1 C s
97 0.559391 4 C s 84 -0.533872 3 N dxz
101 0.534605 4 C s 133 0.505225 5 O pz
171 0.480354 6 N dxz 104 -0.469341 4 C pz
Vector 197 Occ=0.000000D+00 E= 5.229551D+00
MO Center= -3.0D-01, 1.7D-01, 2.2D-04, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.648106 7 N s 83 -2.754577 3 N dxy
99 -2.161352 4 C py 126 1.848626 5 O s
170 -1.640529 6 N dxy 77 1.586038 3 N dxy
12 -1.429433 1 C py 157 1.282672 6 N py
199 -1.227206 7 N dxy 155 -1.135395 6 N s
Vector 198 Occ=0.000000D+00 E= 5.275263D+00
MO Center= 8.6D-01, -1.2D-01, 4.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.777714 7 N s 155 5.698143 6 N s
159 -2.671381 6 N s 186 -2.483359 7 N py
12 2.137333 1 C py 39 2.144311 2 O s
199 1.785874 7 N dxy 188 1.753227 7 N s
190 1.367193 7 N py 11 1.342067 1 C px
Vector 199 Occ=0.000000D+00 E= 5.301499D+00
MO Center= 9.5D-01, 1.6D-01, 5.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.755671 6 N s 184 -2.441514 7 N s
99 2.011351 4 C py 186 -1.580153 7 N py
101 1.406868 4 C s 156 -1.358753 6 N px
130 -1.265509 5 O s 188 1.170409 7 N s
126 -1.097573 5 O s 170 -1.079670 6 N dxy
Vector 200 Occ=0.000000D+00 E= 5.368056D+00
MO Center= -3.8D-01, -7.1D-01, -6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.697328 7 N s 188 3.047141 7 N s
159 -2.911144 6 N s 101 2.607234 4 C s
11 -2.421584 1 C px 97 2.413608 4 C s
14 -2.129968 1 C s 185 -1.805243 7 N px
93 -1.674671 4 C s 83 1.491437 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.388740D+00
MO Center= -3.9D-01, 1.1D+00, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.873541 1 C s 188 -1.809573 7 N s
6 -1.285732 1 C s 159 1.280398 6 N s
24 -1.256677 1 C dxx 216 -1.100361 9 H s
85 1.071664 3 N dyy 123 -1.054002 5 O px
65 1.003555 3 N px 70 -0.993718 3 N py
Vector 202 Occ=0.000000D+00 E= 5.594108D+00
MO Center= 8.0D-01, -4.5D-01, 3.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.959097 7 N s 159 3.574947 6 N s
188 -3.360040 7 N s 155 -3.199861 6 N s
97 -2.486988 4 C s 25 2.389299 1 C dxy
101 -2.397114 4 C s 180 -1.830632 7 N s
14 1.663584 1 C s 225 1.544827 10 H s
Vector 203 Occ=0.000000D+00 E= 5.718539D+00
MO Center= 1.0D-01, 1.4D-01, 1.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 2.476370 9 H s 159 -2.309898 6 N s
72 2.145002 3 N s 112 -2.040980 4 C dxy
225 -1.839043 10 H s 152 1.751285 6 N px
184 1.742154 7 N s 65 1.580977 3 N px
68 -1.547469 3 N s 10 -1.417271 1 C s
Vector 204 Occ=0.000000D+00 E= 5.792079D+00
MO Center= 1.4D-01, 2.1D-01, 3.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.569036 7 N s 112 -1.828739 4 C dxy
159 -1.706925 6 N s 98 1.668734 4 C px
156 1.556076 6 N px 114 -1.506373 4 C dyy
25 -1.462776 1 C dxy 170 1.446869 6 N dxy
126 1.419103 5 O s 83 1.374572 3 N dxy
Vector 205 Occ=0.000000D+00 E= 5.830528D+00
MO Center= -3.4D-01, -9.9D-01, 1.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.947015 7 N s 25 -1.701282 1 C dxy
38 1.354608 2 O pz 112 -1.278039 4 C dxy
11 -1.120688 1 C px 205 -1.048491 8 H s
12 -0.989864 1 C py 58 0.945836 2 O dzz
152 0.931161 6 N px 82 -0.882580 3 N dxx
Vector 206 Occ=0.000000D+00 E= 5.940152D+00
MO Center= -5.9D-02, -6.3D-01, 7.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.146989 6 N s 27 -1.862711 1 C dyy
184 -1.677418 7 N s 7 1.664786 1 C px
112 1.669388 4 C dxy 11 1.531419 1 C px
188 -1.331654 7 N s 114 -1.286834 4 C dyy
170 1.275564 6 N dxy 181 1.270375 7 N px
Vector 207 Occ=0.000000D+00 E= 5.976541D+00
MO Center= 1.1D-01, 3.9D-01, 2.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.998015 3 N s 225 2.943163 10 H s
215 -2.634189 9 H s 155 -2.329390 6 N s
170 -1.921536 6 N dxy 82 1.742037 3 N dxx
156 -1.653352 6 N px 226 1.496015 10 H s
159 1.411935 6 N s 160 -1.402954 6 N px
Vector 208 Occ=0.000000D+00 E= 6.185341D+00
MO Center= -4.2D-01, -1.6D+00, -9.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.822659 2 O py 25 1.739681 1 C dxy
27 1.716912 1 C dyy 68 -1.708793 3 N s
155 -1.686007 6 N s 8 -1.449901 1 C py
33 1.052291 2 O py 7 -1.044200 1 C px
10 1.022253 1 C s 93 0.973966 4 C s
Vector 209 Occ=0.000000D+00 E= 6.605396D+00
MO Center= -3.3D-01, 1.8D+00, -4.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.511874 4 C dyy 95 2.905454 4 C py
124 2.417739 5 O py 93 2.247973 4 C s
112 -1.923455 4 C dxy 126 -1.789759 5 O s
143 -1.723445 5 O dyy 155 -1.575803 6 N s
128 1.530343 5 O py 159 1.390624 6 N s
Vector 210 Occ=0.000000D+00 E= 6.842485D+00
MO Center= -4.4D-01, 2.1D+00, -6.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.821099 5 O dxz 142 -0.952033 5 O dxz
138 0.482860 5 O dyz 113 0.479605 4 C dxz
49 0.446731 2 O dxz 55 -0.262140 2 O dxz
144 -0.251919 5 O dyz 51 -0.227616 2 O dyz
86 0.177879 3 N dyz 71 0.171031 3 N pz
Vector 211 Occ=0.000000D+00 E= 6.876305D+00
MO Center= -6.8D-01, -1.9D+00, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.766923 2 O dxz 55 -1.076476 2 O dxz
51 -0.687469 2 O dyz 25 -0.521392 1 C dxy
136 -0.505182 5 O dxz 26 0.424806 1 C dxz
57 0.421720 2 O dyz 70 0.414187 3 N py
99 0.315009 4 C py 97 -0.298630 4 C s
Vector 212 Occ=0.000000D+00 E= 6.907324D+00
MO Center= -4.2D-01, 2.3D+00, -5.9D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.341571 4 C dyy 112 -1.044779 4 C dxy
126 -1.013620 5 O s 134 -0.927520 5 O dxx
139 0.895243 5 O dzz 95 0.853887 4 C py
159 0.791851 6 N s 93 0.683951 4 C s
188 -0.685109 7 N s 99 0.667500 4 C py
Vector 213 Occ=0.000000D+00 E= 7.022929D+00
MO Center= -6.7D-01, -1.9D+00, -1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.333850 2 O s 51 -1.263215 2 O dyz
57 0.930659 2 O dyz 42 0.912033 2 O pz
205 -0.834008 8 H s 49 -0.725121 2 O dxz
25 -0.720338 1 C dxy 52 -0.706574 2 O dzz
27 -0.696768 1 C dyy 47 0.540936 2 O dxx
Vector 214 Occ=0.000000D+00 E= 7.090114D+00
MO Center= -4.4D-01, 2.1D+00, -6.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.892395 5 O dyz 144 -1.418732 5 O dyz
115 -1.005442 4 C dyz 129 0.540029 5 O pz
39 -0.489106 2 O s 136 -0.466276 5 O dxz
25 0.430936 1 C dxy 184 0.412090 7 N s
142 0.350976 5 O dxz 51 0.308171 2 O dyz
Vector 215 Occ=0.000000D+00 E= 7.148359D+00
MO Center= -6.9D-01, -2.1D+00, -1.7D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.571494 2 O dxy 184 -1.551218 7 N s
54 -1.377542 2 O dxy 25 -1.256451 1 C dxy
27 1.142526 1 C dyy 180 0.853170 7 N s
24 -0.841970 1 C dxx 126 -0.846114 5 O s
40 -0.791695 2 O px 50 -0.674208 2 O dyy
Vector 216 Occ=0.000000D+00 E= 7.243393D+00
MO Center= -6.5D-01, -1.5D+00, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.962431 2 O s 205 -1.436399 8 H s
6 -1.366987 1 C s 27 -1.362784 1 C dyy
126 1.313684 5 O s 12 1.295997 1 C py
41 1.198685 2 O py 25 -1.165011 1 C dxy
42 1.020299 2 O pz 159 -1.025369 6 N s
Vector 217 Occ=0.000000D+00 E= 7.307417D+00
MO Center= -4.2D-01, 2.3D+00, -5.9D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.587246 4 C dxy 135 -1.746061 5 O dxy
141 1.666187 5 O dxy 127 -1.004031 5 O px
184 -0.838195 7 N s 111 -0.723835 4 C dxx
64 -0.634715 3 N s 151 0.634050 6 N s
39 -0.627968 2 O s 159 0.588967 6 N s
Vector 218 Occ=0.000000D+00 E= 7.342583D+00
MO Center= -4.7D-01, 1.4D+00, -7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.609431 5 O s 39 -3.119472 2 O s
99 -3.082003 4 C py 128 -2.820412 5 O py
114 -2.803783 4 C dyy 184 2.421073 7 N s
159 -2.160812 6 N s 12 -1.941749 1 C py
111 -1.823914 4 C dxx 93 -1.711777 4 C s
Vector 219 Occ=0.000000D+00 E= 7.442513D+00
MO Center= -6.9D-01, -2.0D+00, -1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.124450 2 O s 126 -2.618854 5 O s
41 2.486076 2 O py 12 2.132490 1 C py
27 -1.585929 1 C dyy 6 -1.549935 1 C s
14 1.540518 1 C s 101 -1.383030 4 C s
99 1.341857 4 C py 205 1.268180 8 H s
Vector 220 Occ=0.000000D+00 E= 8.782125D+00
MO Center= -1.6D-01, -8.1D-01, -3.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.907459 1 C s 6 5.523222 1 C s
97 3.392428 4 C s 18 -3.083587 1 C dxx
23 -3.089267 1 C dzz 21 -3.054731 1 C dyy
24 -3.016586 1 C dxx 27 -2.996464 1 C dyy
29 -2.887007 1 C dzz 188 -1.990720 7 N s
Vector 221 Occ=0.000000D+00 E= 8.874267D+00
MO Center= -1.3D-01, 1.1D+00, -2.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.927804 4 C s 93 5.463659 4 C s
159 -3.739265 6 N s 114 -3.212791 4 C dyy
188 3.163610 7 N s 108 -3.060568 4 C dyy
110 -3.019490 4 C dzz 105 -2.989367 4 C dxx
116 -2.832303 4 C dzz 111 -2.789236 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272651D+01
MO Center= 1.1D+00, -1.7D-01, 5.9D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.045083 7 N s 155 -5.916025 6 N s
188 -5.103357 7 N s 180 4.922829 7 N s
159 4.465298 6 N s 151 -3.856427 6 N s
14 2.864958 1 C s 101 -2.601942 4 C s
197 -2.504570 7 N dzz 192 -2.491886 7 N dxx
Vector 223 Occ=0.000000D+00 E= 1.279904D+01
MO Center= -9.1D-01, 1.1D-01, -2.7D-02, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.375938 3 N s 64 6.466945 3 N s
81 -3.250800 3 N dzz 79 -3.211774 3 N dyy
76 -3.186825 3 N dxx 82 -2.957468 3 N dxx
85 -2.883343 3 N dyy 87 -2.775866 3 N dzz
72 -1.984633 3 N s 60 -1.873588 3 N s
Vector 224 Occ=0.000000D+00 E= 1.286698D+01
MO Center= 1.1D+00, 7.0D-02, 6.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.231647 6 N s 155 4.967068 6 N s
180 4.601634 7 N s 184 3.938839 7 N s
166 -2.524719 6 N dyy 168 -2.482026 6 N dzz
163 -2.442093 6 N dxx 172 -2.136081 6 N dyy
195 -2.135357 7 N dyy 197 -2.059713 7 N dzz
Vector 225 Occ=0.000000D+00 E= 1.768268D+01
MO Center= -6.6D-01, -1.5D+00, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.048639 2 O s 39 5.934242 2 O s
122 3.144170 5 O s 47 -3.059233 2 O dxx
50 -3.052053 2 O dyy 52 -3.039790 2 O dzz
43 -2.576250 2 O s 56 -2.566351 2 O dyy
126 2.567088 5 O s 53 -2.550323 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.778074D+01
MO Center= -4.7D-01, 1.6D+00, -7.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.792170 5 O s 122 6.804359 5 O s
39 -3.405564 2 O s 137 -3.064063 5 O dyy
134 -3.044103 5 O dxx 139 -3.050232 5 O dzz
35 -2.983221 2 O s 99 -2.744092 4 C py
140 -2.713450 5 O dxx 145 -2.706248 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.575821D+01
MO Center= -1.2D-01, 7.8D-01, -1.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.031141 4 C s 93 4.666455 4 C s
159 -4.524669 6 N s 10 -4.272585 1 C s
89 -4.119786 4 C s 188 4.045695 7 N s
111 -3.073035 4 C dxx 114 -3.073851 4 C dyy
116 -3.020877 4 C dzz 110 -2.599727 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.580895D+01
MO Center= -1.6D-01, -5.6D-01, -3.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.610004 1 C s 97 6.131422 4 C s
6 4.751698 1 C s 2 -4.128015 1 C s
29 -3.063239 1 C dzz 27 -2.925162 1 C dyy
24 -2.843207 1 C dxx 23 -2.602638 1 C dzz
18 -2.505327 1 C dxx 72 -2.510919 3 N s
Vector 229 Occ=0.000000D+00 E= 5.022878D+01
MO Center= 8.3D-01, -3.0D-01, 4.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.876438 7 N s 180 4.220680 7 N s
188 -3.592056 7 N s 176 -3.510999 7 N s
155 3.081605 6 N s 68 2.769450 3 N s
151 2.776833 6 N s 147 -2.198315 6 N s
201 -2.181848 7 N dyy 203 -2.123841 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.113752D+01
MO Center= 3.3D-01, -5.8D-02, 2.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.575688 7 N s 68 -5.657146 3 N s
155 -5.445348 6 N s 188 -5.023163 7 N s
159 3.906948 6 N s 64 -2.950430 3 N s
180 2.905469 7 N s 101 -2.803609 4 C s
60 2.758423 3 N s 176 -2.690441 7 N s
Vector 231 Occ=0.000000D+00 E= 5.126999D+01
MO Center= 8.0D-02, 3.6D-01, 3.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.183745 6 N s 68 -5.551829 3 N s
159 -4.513341 6 N s 64 -3.490257 3 N s
151 3.321620 6 N s 60 3.194088 3 N s
147 -3.153253 6 N s 188 2.712575 7 N s
72 2.461121 3 N s 169 -2.401425 6 N dxx
Vector 232 Occ=0.000000D+00 E= 6.706435D+01
MO Center= -5.4D-01, 5.7D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.761685 5 O s 122 3.978737 5 O s
39 3.656174 2 O s 118 -3.375950 5 O s
35 3.350112 2 O s 31 -2.730799 2 O s
117 2.112751 5 O s 140 -1.988367 5 O dxx
145 -1.988056 5 O dzz 143 -1.927189 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.742688D+01
MO Center= -6.0D-01, -4.1D-01, -1.4D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.751059 2 O s 126 -5.778061 5 O s
35 3.995605 2 O s 31 -3.403713 2 O s
122 -3.068428 5 O s 184 -2.763995 7 N s
118 2.745432 5 O s 43 -2.408221 2 O s
99 2.339710 4 C py 155 2.182825 6 N s
center of mass
--------------
x = -0.09011929 y = 0.07505244 z = -0.05059789
moments of inertia (a.u.)
------------------
804.010924759850 -38.824109853186 -17.334964959277
-38.824109853186 240.415997709319 -9.775502130003
-17.334964959277 -9.775502130003 1035.971365390599
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.359444 2.441911 2.441911 -5.243266
1 0 1 0 -1.054250 -1.768405 -1.768405 2.482559
1 0 0 1 0.429994 1.273623 1.273623 -2.117252
2 2 0 0 -25.096087 -79.188912 -79.188912 133.281737
2 1 1 0 5.397187 -10.437046 -10.437046 26.271279
2 1 0 1 -0.346153 -4.761345 -4.761345 9.176538
2 0 2 0 -35.162303 -225.142361 -225.142361 415.122419
2 0 1 1 -3.064932 -2.299770 -2.299770 1.534607
2 0 0 2 -28.997996 -16.112976 -16.112976 3.227956
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.321572 -1.905235 -0.072092 -0.005294 0.002809 0.000835
2 O -1.323915 -4.229134 -0.329878 0.001350 -0.001902 -0.002974
3 N -1.813008 0.210424 -0.066934 0.000405 -0.000992 0.002991
4 C -0.224628 2.326193 -0.031806 -0.001119 0.003788 -0.000996
5 O -0.798481 4.523974 -0.111482 0.000901 -0.005204 0.000595
6 N 2.108471 1.212793 0.151140 0.000941 0.001077 -0.000870
7 N 2.045725 -1.389360 0.080124 0.004761 0.002374 0.000025
8 H -1.497623 -5.037988 1.292788 -0.002014 -0.000762 0.001972
9 H -3.651088 0.282147 -0.542720 -0.000181 -0.000080 -0.001420
10 H 3.773485 2.116928 0.136644 0.000249 -0.001108 -0.000158
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.81 |
----------------------------------------
| WALL | 0.01 | 14.83 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 8 -392.70169625 -2.1D-04 0.00528 0.00132 0.01386 0.04526 894.2
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 1.34620 0.00280
2 Stretch 1 3 1.36978 -0.00197
3 Stretch 1 7 1.28465 0.00444
4 Stretch 2 8 0.96384 0.00229
5 Stretch 3 4 1.40014 0.00065
6 Stretch 3 9 1.00544 0.00053
7 Stretch 4 5 1.20275 -0.00528
8 Stretch 4 6 1.37142 0.00090
9 Stretch 6 7 1.37791 -0.00126
10 Stretch 6 10 1.00264 -0.00031
11 Bend 1 2 8 110.66931 0.00050
12 Bend 1 3 4 107.92115 0.00018
13 Bend 1 3 9 125.99724 -0.00017
14 Bend 1 7 6 103.74309 -0.00053
15 Bend 2 1 3 121.31957 0.00018
16 Bend 2 1 7 125.78131 0.00023
17 Bend 3 1 7 112.83302 -0.00042
18 Bend 3 4 5 128.40365 -0.00080
19 Bend 3 4 6 101.41042 0.00109
20 Bend 4 3 9 123.63453 -0.00013
21 Bend 4 6 7 113.93579 -0.00032
22 Bend 4 6 10 125.84270 0.00071
23 Bend 5 4 6 130.18020 -0.00029
24 Bend 7 6 10 119.85712 -0.00038
25 Torsion 1 3 4 5 176.95810 -0.00008
26 Torsion 1 3 4 6 -3.85012 -0.00006
27 Torsion 1 7 6 4 -1.80820 0.00018
28 Torsion 1 7 6 10 -175.27755 0.00007
29 Torsion 2 1 3 4 -174.02018 0.00041
30 Torsion 2 1 3 9 -11.37486 -0.00002
31 Torsion 2 1 7 6 176.15011 -0.00051
32 Torsion 3 1 2 8 -98.83457 0.00060
33 Torsion 3 1 7 6 -0.90839 -0.00018
34 Torsion 3 4 6 7 3.55634 -0.00009
35 Torsion 3 4 6 10 176.56716 -0.00006
36 Torsion 4 3 1 7 3.18659 0.00010
37 Torsion 5 4 3 9 13.80717 0.00035
38 Torsion 5 4 6 7 -177.27266 -0.00008
39 Torsion 5 4 6 10 -4.26183 -0.00005
40 Torsion 6 4 3 9 -167.00105 0.00037
41 Torsion 7 1 2 8 84.33909 0.00097
42 Torsion 7 1 3 9 165.83191 -0.00033
Restricting large step in mode 1 eval= 5.9D-05 step=-1.5D+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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 895.5
Time prior to 1st pass: 895.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7006350075 -6.95D+02 5.33D-04 1.01D-02 902.9
d= 0,ls=0.0,diis 2 -392.7020338144 -1.40D-03 9.85D-05 2.87D-04 910.3
d= 0,ls=0.0,diis 3 -392.7020930222 -5.92D-05 2.49D-05 7.93D-05 917.4
d= 0,ls=0.0,diis 4 -392.7021001335 -7.11D-06 1.38D-05 1.28D-05 924.4
d= 0,ls=0.0,diis 5 -392.7021017543 -1.62D-06 2.99D-06 5.71D-07 932.4
d= 0,ls=0.0,diis 6 -392.7021018183 -6.40D-08 1.58D-06 2.18D-07 939.7
Total DFT energy = -392.702101818299
One electron energy = -1133.618974085515
Coulomb energy = 488.497072070384
Exchange-Corr. energy = -49.818414273742
Nuclear repulsion energy = 302.238214470574
Numeric. integr. density = 51.999999638612
Total iterative time = 44.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969518D+01
MO Center= -7.2D-01, -2.2D+00, -1.7D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553976 2 O s 31 0.464428 2 O s
39 0.025156 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960418D+01
MO Center= -4.1D-01, 2.4D+00, -6.4D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553963 5 O s 118 0.464542 5 O s
126 0.029324 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482652D+01
MO Center= 1.1D+00, 6.4D-01, 8.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560353 6 N s 147 0.458808 6 N s
155 0.038780 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481893D+01
MO Center= -9.6D-01, 1.2D-01, -4.2D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560346 3 N s 60 0.458808 3 N s
68 0.036986 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479824D+01
MO Center= 1.1D+00, -7.4D-01, 5.0D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560359 7 N s 176 0.458784 7 N s
184 0.041508 7 N s 188 -0.030145 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069159D+01
MO Center= -1.2D-01, 1.2D+00, -2.5D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566414 4 C s 89 0.453233 4 C s
97 0.067539 4 C s 93 0.026897 4 C s
Vector 7 Occ=2.000000D+00 E=-1.069113D+01
MO Center= -1.8D-01, -1.0D+00, -3.1D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566411 1 C s 2 0.453189 1 C s
10 0.067651 1 C s 6 0.027927 1 C s
Vector 8 Occ=2.000000D+00 E=-1.252261D+00
MO Center= -2.8D-01, -1.1D+00, -1.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.364101 2 O s 39 0.224621 2 O s
6 0.211134 1 C s 64 0.172967 3 N s
180 0.164905 7 N s 151 0.160097 6 N s
31 -0.124677 2 O s 93 0.117293 4 C s
10 0.091503 1 C s 2 -0.087669 1 C s
Vector 9 Occ=2.000000D+00 E=-1.208165D+00
MO Center= -1.8D-01, -1.2D-01, -1.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.319771 2 O s 39 0.232451 2 O s
122 -0.222414 5 O s 151 -0.212188 6 N s
93 -0.197466 4 C s 126 -0.168583 5 O s
64 -0.133905 3 N s 180 -0.111929 7 N s
31 -0.109703 2 O s 89 0.084520 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150497D+00
MO Center= -3.0D-02, 1.1D+00, -2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.393070 5 O s 126 0.262258 5 O s
180 -0.202318 7 N s 151 -0.168815 6 N s
118 -0.135381 5 O s 35 0.131833 2 O s
93 0.115639 4 C s 95 0.111030 4 C py
91 0.094630 4 C py 124 -0.088670 5 O py
Vector 11 Occ=2.000000D+00 E=-1.047024D+00
MO Center= -3.1D-01, 1.2D-01, -3.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424433 3 N s 151 -0.228906 6 N s
68 0.178808 3 N s 180 -0.169089 7 N s
60 -0.145659 3 N s 155 -0.121576 6 N s
59 -0.093806 3 N s 184 -0.086408 7 N s
147 0.080708 6 N s 122 -0.079295 5 O s
Vector 12 Occ=2.000000D+00 E=-9.411131D-01
MO Center= 5.8D-01, 3.8D-03, 3.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.300871 6 N s 180 -0.297058 7 N s
6 -0.219608 1 C s 155 0.146875 6 N s
122 -0.137517 5 O s 93 0.136474 4 C s
184 -0.125065 7 N s 35 0.102283 2 O s
147 -0.101387 6 N s 176 0.099715 7 N s
Vector 13 Occ=2.000000D+00 E=-7.687533D-01
MO Center= 3.6D-02, 1.2D-01, -6.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.255144 4 C s 152 -0.184518 6 N px
65 0.140473 3 N px 225 -0.140954 10 H s
148 -0.126838 6 N px 66 0.122407 3 N py
215 -0.121127 9 H s 151 -0.110616 6 N s
95 -0.106703 4 C py 155 -0.105955 6 N s
Vector 14 Occ=2.000000D+00 E=-7.540434D-01
MO Center= -3.1D-01, -6.6D-01, -1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.276164 1 C s 37 0.178381 2 O py
180 -0.178618 7 N s 153 0.130625 6 N py
94 0.124193 4 C px 33 0.120559 2 O py
66 -0.119218 3 N py 68 -0.105827 3 N s
41 0.104923 2 O py 64 -0.103823 3 N s
Vector 15 Occ=2.000000D+00 E=-6.755644D-01
MO Center= -5.1D-01, -5.6D-01, -3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.202116 3 N py 8 0.197817 1 C py
93 -0.160104 4 C s 62 -0.133651 3 N py
4 0.130191 1 C py 126 0.119735 5 O s
37 -0.115076 2 O py 122 0.115642 5 O s
36 -0.113894 2 O px 65 0.112570 3 N px
Vector 16 Occ=2.000000D+00 E=-6.333676D-01
MO Center= 1.5D-01, -5.9D-01, 1.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.197565 6 N py 38 0.162855 2 O pz
182 -0.161549 7 N py 149 0.130010 6 N py
39 -0.123190 2 O s 205 0.120670 8 H s
7 0.116347 1 C px 181 -0.112186 7 N px
34 0.111267 2 O pz 42 0.107827 2 O pz
Vector 17 Occ=2.000000D+00 E=-6.002887D-01
MO Center= -9.5D-02, 3.5D-01, -2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.191084 6 N px 94 -0.184890 4 C px
65 0.172259 3 N px 215 -0.162097 9 H s
148 0.127628 6 N px 90 -0.123278 4 C px
225 0.121116 10 H s 61 0.114842 3 N px
156 0.114092 6 N px 67 0.112447 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.852281D-01
MO Center= 2.1D-01, 7.8D-03, -8.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.150907 6 N px 225 0.142622 10 H s
96 -0.130024 4 C pz 65 0.128617 3 N px
37 -0.127975 2 O py 154 -0.123215 6 N pz
183 -0.115002 7 N pz 9 -0.111865 1 C pz
67 -0.111575 3 N pz 8 0.108508 1 C py
Vector 19 Occ=2.000000D+00 E=-5.354933D-01
MO Center= -3.1D-01, -3.8D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.236341 2 O pz 39 -0.189670 2 O s
42 0.178897 2 O pz 34 0.161011 2 O pz
96 -0.145975 4 C pz 126 -0.139657 5 O s
35 -0.133916 2 O s 124 -0.131182 5 O py
37 0.129393 2 O py 154 -0.121656 6 N pz
Vector 20 Occ=2.000000D+00 E=-5.297320D-01
MO Center= -4.6D-01, 1.5D+00, -9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.280628 5 O py 126 0.279012 5 O s
122 0.223870 5 O s 95 -0.198954 4 C py
120 0.198841 5 O py 128 0.181626 5 O py
93 -0.150984 4 C s 91 -0.129298 4 C py
36 0.119163 2 O px 38 0.101338 2 O pz
Vector 21 Occ=2.000000D+00 E=-4.546466D-01
MO Center= -5.1D-01, -1.4D+00, -1.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.362277 2 O px 40 0.325687 2 O px
32 0.244052 2 O px 37 -0.113942 2 O py
41 -0.110357 2 O py 125 0.100123 5 O pz
97 0.096461 4 C s 182 0.093173 7 N py
180 -0.086418 7 N s 129 0.084317 5 O pz
Vector 22 Occ=2.000000D+00 E=-4.399216D-01
MO Center= 9.9D-02, 3.6D-01, -4.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.239967 5 O pz 183 -0.204469 7 N pz
129 0.203368 5 O pz 187 -0.166458 7 N pz
121 0.160555 5 O pz 96 0.152629 4 C pz
179 -0.132155 7 N pz 154 -0.123345 6 N pz
36 -0.119356 2 O px 38 0.109797 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.257397D-01
MO Center= 7.5D-01, -1.7D-01, 2.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.263508 7 N px 180 0.237392 7 N s
184 0.218687 7 N s 185 0.218611 7 N px
177 0.185135 7 N px 123 0.155307 5 O px
182 -0.145308 7 N py 6 -0.137345 1 C s
127 0.132442 5 O px 151 -0.121938 6 N s
Vector 24 Occ=2.000000D+00 E=-4.031017D-01
MO Center= -2.2D-01, 1.3D-01, 2.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.313130 3 N pz 71 0.281387 3 N pz
154 -0.229113 6 N pz 158 -0.207091 6 N pz
63 0.202111 3 N pz 150 -0.146959 6 N pz
9 0.113465 1 C pz 69 -0.089349 3 N px
38 -0.085271 2 O pz 125 -0.083491 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.562504D-01
MO Center= -1.3D-01, 1.5D+00, -4.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.354635 5 O px 127 0.322613 5 O px
119 0.240518 5 O px 184 -0.163955 7 N s
112 0.139877 4 C dxy 66 0.138083 3 N py
159 -0.133239 6 N s 181 -0.106069 7 N px
182 0.103947 7 N py 152 0.096857 6 N px
Vector 26 Occ=2.000000D+00 E=-2.969677D-01
MO Center= 2.9D-01, 4.1D-01, 1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.240989 6 N pz 154 -0.233404 6 N pz
125 0.228183 5 O pz 183 0.215641 7 N pz
129 0.210724 5 O pz 187 0.209550 7 N pz
9 0.181456 1 C pz 13 0.168054 1 C pz
121 0.153199 5 O pz 150 -0.152242 6 N pz
Vector 27 Occ=0.000000D+00 E=-1.744991D-02
MO Center= -1.3D+00, -2.3D+00, 9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.576666 8 H s 188 1.552202 7 N s
101 1.281009 4 C s 16 -1.181229 1 C py
14 -1.032675 1 C s 217 -0.860996 9 H s
72 0.834149 3 N s 103 -0.457225 4 C py
159 -0.370735 6 N s 161 0.311297 6 N py
Vector 28 Occ=0.000000D+00 E= 5.477800D-03
MO Center= 5.2D-01, 2.7D-01, -5.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.684551 10 H s 217 1.266956 9 H s
207 -1.188435 8 H s 188 -1.040376 7 N s
160 -0.820776 6 N px 72 -0.673255 3 N s
226 0.588113 10 H s 16 -0.575208 1 C py
161 -0.564052 6 N py 14 0.552011 1 C s
Vector 29 Occ=0.000000D+00 E= 1.179859D-02
MO Center= -1.8D-01, 3.4D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.320205 9 H s 227 -1.978285 10 H s
188 1.665687 7 N s 73 1.506139 3 N px
14 -1.423769 1 C s 160 1.379760 6 N px
159 -0.931372 6 N s 216 0.767781 9 H s
101 0.708767 4 C s 102 0.699387 4 C px
Vector 30 Occ=0.000000D+00 E= 3.994776D-02
MO Center= -2.9D-01, -6.3D-01, 3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.702900 1 C s 16 2.624036 1 C py
72 -1.885992 3 N s 159 1.491767 6 N s
17 1.428182 1 C pz 97 1.269750 4 C s
188 -1.085723 7 N s 103 1.054636 4 C py
73 -0.940980 3 N px 190 -0.913589 7 N py
Vector 31 Occ=0.000000D+00 E= 4.842278D-02
MO Center= 9.3D-02, -5.8D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.895536 1 C s 101 4.768143 4 C s
188 -2.878811 7 N s 72 -2.790311 3 N s
159 -1.991460 6 N s 10 1.807464 1 C s
207 -1.424645 8 H s 227 -1.383628 10 H s
15 1.340693 1 C px 97 1.293153 4 C s
Vector 32 Occ=0.000000D+00 E= 5.350617D-02
MO Center= 1.0D-01, -1.9D-01, -3.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.200366 5 O s 101 1.162337 4 C s
16 1.016175 1 C py 103 0.834279 4 C py
206 0.763189 8 H s 14 0.746387 1 C s
97 0.665065 4 C s 227 -0.614464 10 H s
17 -0.598763 1 C pz 191 0.564729 7 N pz
Vector 33 Occ=0.000000D+00 E= 6.115475D-02
MO Center= 4.3D-01, -1.4D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.504602 1 C px 188 -3.269022 7 N s
72 2.103563 3 N s 16 -2.031911 1 C py
217 1.648902 9 H s 130 1.582064 5 O s
101 -1.543392 4 C s 103 -1.515947 4 C py
102 -1.375570 4 C px 159 1.202546 6 N s
Vector 34 Occ=0.000000D+00 E= 6.369331D-02
MO Center= -1.1D+00, 2.0D-01, -1.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.211936 3 N s 15 3.448657 1 C px
14 -2.876529 1 C s 103 2.711617 4 C py
130 -2.072147 5 O s 101 -1.764263 4 C s
207 1.704899 8 H s 159 1.551553 6 N s
102 -1.502242 4 C px 74 -1.444738 3 N py
Vector 35 Occ=0.000000D+00 E= 7.746383D-02
MO Center= -2.4D-01, 1.6D-01, 4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 3.261830 1 C py 101 -3.222241 4 C s
14 2.793906 1 C s 188 -2.214309 7 N s
72 -2.111545 3 N s 159 1.988065 6 N s
104 -1.876825 4 C pz 17 1.602757 1 C pz
190 -1.144409 7 N py 130 0.873055 5 O s
Vector 36 Occ=0.000000D+00 E= 8.606551D-02
MO Center= -1.2D-01, 8.8D-01, 1.1D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.649247 1 C py 101 -2.240025 4 C s
159 1.840829 6 N s 72 -1.637811 3 N s
43 1.590015 2 O s 102 -1.467790 4 C px
104 -1.329563 4 C pz 207 1.321327 8 H s
130 0.973721 5 O s 188 -0.772493 7 N s
Vector 37 Occ=0.000000D+00 E= 9.771356D-02
MO Center= -2.6D-01, -2.1D-01, 5.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.603525 1 C s 101 -8.463372 4 C s
159 5.379922 6 N s 188 -5.250909 7 N s
103 4.710368 4 C py 72 4.253358 3 N s
207 -2.962355 8 H s 160 -2.526299 6 N px
43 -2.157351 2 O s 161 -1.982679 6 N py
Vector 38 Occ=0.000000D+00 E= 1.057289D-01
MO Center= -2.8D-01, 8.2D-01, 2.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.540923 6 N s 102 7.064723 4 C px
14 -5.563799 1 C s 72 4.888155 3 N s
101 4.554459 4 C s 217 3.722683 9 H s
15 3.122429 1 C px 227 -2.967147 10 H s
43 1.916318 2 O s 103 -1.136754 4 C py
Vector 39 Occ=0.000000D+00 E= 1.193695D-01
MO Center= 1.7D-01, -3.4D-01, -2.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.506670 4 C s 14 18.890138 1 C s
188 -16.597791 7 N s 159 13.883423 6 N s
16 11.156193 1 C py 103 8.230299 4 C py
190 -4.137383 7 N py 161 -4.077342 6 N py
43 3.022011 2 O s 207 2.777381 8 H s
Vector 40 Occ=0.000000D+00 E= 1.337836D-01
MO Center= -4.4D-01, 3.4D-02, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.669963 4 C s 14 -3.830493 1 C s
73 -3.641575 3 N px 16 -2.551150 1 C py
10 2.015220 1 C s 103 -2.016698 4 C py
160 -1.848961 6 N px 217 -1.668058 9 H s
216 -1.277239 9 H s 72 -1.167087 3 N s
Vector 41 Occ=0.000000D+00 E= 1.433216D-01
MO Center= -1.9D+00, 2.0D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.955244 1 C s 159 6.636224 6 N s
73 -4.788634 3 N px 188 -4.580012 7 N s
16 4.335778 1 C py 217 -4.210089 9 H s
101 -3.906896 4 C s 10 2.839661 1 C s
103 2.460662 4 C py 72 -2.071829 3 N s
Vector 42 Occ=0.000000D+00 E= 1.449839D-01
MO Center= 1.2D+00, 6.1D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.118283 1 C s 101 -9.966388 4 C s
161 4.422180 6 N py 160 4.122996 6 N px
16 3.975229 1 C py 188 3.396258 7 N s
103 3.306367 4 C py 159 -3.277121 6 N s
227 -2.858085 10 H s 74 2.098582 3 N py
Vector 43 Occ=0.000000D+00 E= 1.541027D-01
MO Center= 1.4D+00, 4.2D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.383767 4 C s 188 -5.633801 7 N s
160 4.219597 6 N px 159 4.147439 6 N s
73 3.244293 3 N px 227 -3.192584 10 H s
14 -2.790485 1 C s 190 -2.698213 7 N py
16 -2.157012 1 C py 97 2.037721 4 C s
Vector 44 Occ=0.000000D+00 E= 1.652550D-01
MO Center= -2.2D-01, -1.0D+00, -6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.039528 6 N s 188 -5.826141 7 N s
16 4.422579 1 C py 190 -3.253822 7 N py
101 -3.076274 4 C s 161 -3.070462 6 N py
14 -2.921668 1 C s 72 2.850832 3 N s
206 2.422427 8 H s 15 2.245101 1 C px
Vector 45 Occ=0.000000D+00 E= 1.868658D-01
MO Center= 9.2D-02, -7.6D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.540653 1 C s 101 -4.560527 4 C s
14 3.804173 1 C s 74 3.065667 3 N py
97 -2.255380 4 C s 188 2.266222 7 N s
102 2.210721 4 C px 190 1.770059 7 N py
189 1.452181 7 N px 207 -1.282453 8 H s
Vector 46 Occ=0.000000D+00 E= 1.937926D-01
MO Center= 5.9D-01, -4.9D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.708793 4 C s 188 3.785578 7 N s
189 -3.206218 7 N px 160 2.299199 6 N px
15 2.180613 1 C px 14 2.151361 1 C s
159 -2.140256 6 N s 190 1.974853 7 N py
73 -1.888189 3 N px 101 -1.788545 4 C s
Vector 47 Occ=0.000000D+00 E= 2.018886D-01
MO Center= 7.6D-01, -9.3D-02, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.414229 6 N s 162 -2.870677 6 N pz
72 2.190489 3 N s 101 -2.108248 4 C s
191 2.109378 7 N pz 97 -1.639532 4 C s
43 -1.467050 2 O s 104 1.311817 4 C pz
190 -1.143677 7 N py 73 1.050761 3 N px
Vector 48 Occ=0.000000D+00 E= 2.097291D-01
MO Center= -2.6D-01, -1.3D-01, 3.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.358092 4 C s 72 -11.243321 3 N s
159 -7.201777 6 N s 97 4.272292 4 C s
16 -3.223076 1 C py 10 3.203217 1 C s
103 -3.160478 4 C py 216 2.196367 9 H s
43 -2.165196 2 O s 207 -1.732471 8 H s
Vector 49 Occ=0.000000D+00 E= 2.294667D-01
MO Center= -1.3D-01, -2.6D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 5.109972 1 C py 17 -2.834933 1 C pz
14 2.602973 1 C s 190 -2.390351 7 N py
10 2.345215 1 C s 191 2.068601 7 N pz
73 -1.926972 3 N px 102 1.864222 4 C px
74 1.832650 3 N py 160 1.796080 6 N px
Vector 50 Occ=0.000000D+00 E= 2.340007D-01
MO Center= -1.3D-01, -7.5D-01, 1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.930450 1 C s 74 4.798294 3 N py
72 -3.624769 3 N s 101 -3.475587 4 C s
15 -3.396933 1 C px 190 -3.156821 7 N py
16 3.084310 1 C py 160 2.646310 6 N px
10 2.230748 1 C s 159 1.475393 6 N s
Vector 51 Occ=0.000000D+00 E= 2.378455D-01
MO Center= -1.3D-01, -1.4D-01, 5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.721181 6 N s 72 -7.282240 3 N s
102 -3.583134 4 C px 101 -3.482349 4 C s
161 3.381126 6 N py 16 3.312227 1 C py
226 -2.733830 10 H s 14 2.616254 1 C s
73 -2.193652 3 N px 190 -1.851858 7 N py
Vector 52 Occ=0.000000D+00 E= 2.460486D-01
MO Center= -2.1D-01, -1.2D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.623343 6 N s 14 -8.137841 1 C s
16 -4.823877 1 C py 161 -4.587126 6 N py
10 -4.334790 1 C s 15 -3.848840 1 C px
188 -3.838656 7 N s 97 -3.549025 4 C s
190 -3.151743 7 N py 73 3.051834 3 N px
Vector 53 Occ=0.000000D+00 E= 2.657156D-01
MO Center= -3.1D-02, 1.7D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.183398 6 N s 188 -6.715998 7 N s
73 -6.030696 3 N px 216 -5.607221 9 H s
226 -4.611041 10 H s 97 4.242829 4 C s
160 3.550677 6 N px 10 3.248407 1 C s
14 2.806060 1 C s 75 -1.941411 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.696557D-01
MO Center= 5.4D-02, -5.8D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.442435 6 N s 188 -7.368850 7 N s
190 -5.923321 7 N py 161 -4.529115 6 N py
16 3.014517 1 C py 45 -2.359296 2 O py
15 -2.010781 1 C px 189 -1.991011 7 N px
97 1.928932 4 C s 130 -1.457111 5 O s
Vector 55 Occ=0.000000D+00 E= 2.811392D-01
MO Center= -4.3D-01, -3.0D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.468109 1 C s 188 -7.650444 7 N s
74 4.553248 3 N py 206 -4.256551 8 H s
101 -4.171141 4 C s 46 3.324266 2 O pz
161 -2.928967 6 N py 43 2.770505 2 O s
102 2.718556 4 C px 226 2.381683 10 H s
Vector 56 Occ=0.000000D+00 E= 2.905963D-01
MO Center= -1.3D-01, 5.6D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.109146 6 N s 188 -18.394683 7 N s
101 -11.373594 4 C s 14 10.486051 1 C s
72 -8.387167 3 N s 190 -7.450695 7 N py
16 6.699164 1 C py 216 3.546573 9 H s
10 3.338698 1 C s 184 2.997954 7 N s
Vector 57 Occ=0.000000D+00 E= 3.009357D-01
MO Center= -2.4D-01, -3.3D-01, -3.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.905824 3 N s 101 -5.649813 4 C s
188 4.795724 7 N s 161 4.446844 6 N py
190 4.058943 7 N py 43 -3.281952 2 O s
130 -3.153598 5 O s 14 2.777359 1 C s
16 -2.619006 1 C py 97 -2.454645 4 C s
Vector 58 Occ=0.000000D+00 E= 3.047626D-01
MO Center= 1.3D-01, -6.2D-02, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 19.403582 7 N s 159 -15.322076 6 N s
161 9.636373 6 N py 190 8.304168 7 N py
72 -6.133134 3 N s 73 4.152963 3 N px
102 -4.147740 4 C px 216 4.091129 9 H s
206 -3.713211 8 H s 43 3.529342 2 O s
Vector 59 Occ=0.000000D+00 E= 3.220653D-01
MO Center= -1.3D-01, 1.0D+00, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.903027 7 N s 159 -11.732475 6 N s
72 -5.550599 3 N s 190 5.510303 7 N py
43 4.103921 2 O s 206 -3.129109 8 H s
10 -2.881744 1 C s 46 2.891218 2 O pz
104 2.842437 4 C pz 161 2.663253 6 N py
Vector 60 Occ=0.000000D+00 E= 3.276673D-01
MO Center= 1.3D-01, 4.0D-01, 9.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.316278 6 N s 101 -8.178001 4 C s
72 -7.761782 3 N s 73 -6.652392 3 N px
14 6.426379 1 C s 160 -6.135830 6 N px
161 -5.324440 6 N py 226 4.028191 10 H s
16 3.670350 1 C py 155 -3.679956 6 N s
Vector 61 Occ=0.000000D+00 E= 3.389966D-01
MO Center= -4.6D-02, 1.2D+00, 3.1D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.430543 6 N s 188 -21.919803 7 N s
190 -7.756710 7 N py 161 -7.403135 6 N py
101 -5.111751 4 C s 14 5.056947 1 C s
102 -3.873242 4 C px 160 3.480929 6 N px
97 -2.976695 4 C s 131 2.927782 5 O px
Vector 62 Occ=0.000000D+00 E= 3.449002D-01
MO Center= -1.0D-01, 1.9D+00, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.993227 6 N s 188 -28.283710 7 N s
14 25.396778 1 C s 101 -25.210337 4 C s
103 12.428055 4 C py 16 10.739184 1 C py
190 -7.285178 7 N py 97 -6.306376 4 C s
161 -6.201002 6 N py 10 4.052925 1 C s
Vector 63 Occ=0.000000D+00 E= 3.542246D-01
MO Center= 2.8D-01, 1.4D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.041067 7 N s 101 14.593245 4 C s
159 -12.432607 6 N s 14 -10.916985 1 C s
16 -10.100439 1 C py 160 -7.777886 6 N px
190 7.170127 7 N py 130 -6.057262 5 O s
103 -5.482694 4 C py 226 4.582196 10 H s
Vector 64 Occ=0.000000D+00 E= 3.752754D-01
MO Center= -5.5D-01, -5.4D-01, -3.2D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.618064 2 O s 101 -8.909685 4 C s
72 6.522274 3 N s 10 -6.065220 1 C s
159 -5.419419 6 N s 16 4.373309 1 C py
97 -4.332151 4 C s 14 3.826812 1 C s
73 3.814962 3 N px 102 3.521007 4 C px
Vector 65 Occ=0.000000D+00 E= 3.871254D-01
MO Center= 5.6D-01, 5.8D-02, 8.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.064251 7 N s 43 -8.995564 2 O s
160 8.684699 6 N px 159 -7.426552 6 N s
72 6.259498 3 N s 97 5.981715 4 C s
226 -5.410209 10 H s 101 4.138287 4 C s
189 -3.848783 7 N px 161 3.745164 6 N py
Vector 66 Occ=0.000000D+00 E= 4.074633D-01
MO Center= -5.9D-01, 6.7D-01, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.279388 2 O s 130 -10.630863 5 O s
74 7.067188 3 N py 188 6.700341 7 N s
161 5.029605 6 N py 159 -4.524248 6 N s
190 4.273537 7 N py 132 4.166801 5 O py
206 -3.969208 8 H s 160 -3.041597 6 N px
Vector 67 Occ=0.000000D+00 E= 4.636008D-01
MO Center= -4.1D-01, 4.8D-02, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.844107 6 N s 216 -4.781241 9 H s
188 -4.390157 7 N s 130 4.156131 5 O s
101 -3.969876 4 C s 68 -3.040689 3 N s
99 -3.026046 4 C py 73 -2.815363 3 N px
12 2.794261 1 C py 226 -2.783887 10 H s
Vector 68 Occ=0.000000D+00 E= 5.045344D-01
MO Center= -8.7D-02, 1.0D-02, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.988446 6 N s 188 -17.208249 7 N s
10 13.408577 1 C s 97 -9.985563 4 C s
14 8.488704 1 C s 101 -8.522087 4 C s
190 -7.091080 7 N py 161 -5.061507 6 N py
130 4.875224 5 O s 226 -4.576180 10 H s
Vector 69 Occ=0.000000D+00 E= 5.150342D-01
MO Center= -5.4D-01, -1.7D+00, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.219576 1 C s 97 3.979657 4 C s
206 -3.316006 8 H s 73 -2.914370 3 N px
14 2.497930 1 C s 45 -2.163944 2 O py
43 -2.024021 2 O s 74 -1.925838 3 N py
216 -1.638869 9 H s 217 -1.635424 9 H s
Vector 70 Occ=0.000000D+00 E= 5.339753D-01
MO Center= 5.4D-02, -2.1D-02, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.489748 4 C s 10 11.479286 1 C s
72 -5.682076 3 N s 101 5.229531 4 C s
159 -5.178758 6 N s 93 -3.717969 4 C s
14 3.326259 1 C s 184 -3.254518 7 N s
11 2.913311 1 C px 6 -2.624889 1 C s
Vector 71 Occ=0.000000D+00 E= 5.462054D-01
MO Center= -9.2D-02, -4.3D-01, -3.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.003637 1 C s 72 -6.169630 3 N s
97 4.360502 4 C s 101 3.687186 4 C s
6 -3.416141 1 C s 43 -3.201889 2 O s
216 2.748580 9 H s 68 -2.536039 3 N s
11 -2.152897 1 C px 14 1.951078 1 C s
Vector 72 Occ=0.000000D+00 E= 5.819234D-01
MO Center= -2.2D-01, -7.4D-01, 1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.108605 6 N s 188 -9.071842 7 N s
10 5.880194 1 C s 101 -4.756901 4 C s
14 4.034653 1 C s 16 3.676443 1 C py
97 -3.652772 4 C s 206 2.923872 8 H s
190 -2.659575 7 N py 184 -2.600329 7 N s
Vector 73 Occ=0.000000D+00 E= 5.997383D-01
MO Center= -1.3D-01, -4.9D-01, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.183385 4 C s 10 8.311026 1 C s
72 -6.398203 3 N s 101 5.160163 4 C s
159 -3.926888 6 N s 12 3.649211 1 C py
160 3.137902 6 N px 73 -3.004379 3 N px
68 -2.915649 3 N s 14 2.770199 1 C s
Vector 74 Occ=0.000000D+00 E= 6.065929D-01
MO Center= 2.8D-01, 2.0D-01, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.210236 3 N s 14 9.950979 1 C s
188 -8.151665 7 N s 68 -7.484789 3 N s
10 6.517529 1 C s 101 -5.420146 4 C s
99 -5.247858 4 C py 16 4.979425 1 C py
130 4.600312 5 O s 226 4.184354 10 H s
Vector 75 Occ=0.000000D+00 E= 6.209646D-01
MO Center= -1.4D-01, -1.1D-01, 3.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.094380 6 N s 97 7.748534 4 C s
188 7.132000 7 N s 161 4.474229 6 N py
190 3.688223 7 N py 99 -3.647801 4 C py
160 3.495409 6 N px 10 -3.335392 1 C s
43 3.307210 2 O s 226 -3.294872 10 H s
Vector 76 Occ=0.000000D+00 E= 6.387070D-01
MO Center= -5.2D-02, -4.9D-01, -5.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.285432 4 C s 10 -7.332324 1 C s
188 5.524447 7 N s 99 -5.298150 4 C py
72 -4.984006 3 N s 68 -4.902118 3 N s
159 -4.363530 6 N s 155 -3.847613 6 N s
160 3.110845 6 N px 93 -2.779737 4 C s
Vector 77 Occ=0.000000D+00 E= 6.566138D-01
MO Center= -2.6D-01, 8.3D-01, -2.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.643831 6 N s 97 -7.509480 4 C s
216 6.972389 9 H s 73 5.668482 3 N px
102 -5.336693 4 C px 72 -5.085087 3 N s
226 -4.705729 10 H s 98 -4.334674 4 C px
161 4.197453 6 N py 101 -3.942076 4 C s
Vector 78 Occ=0.000000D+00 E= 6.673590D-01
MO Center= 3.5D-01, -5.9D-03, 1.8D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.219368 4 C s 188 6.475036 7 N s
11 -5.026047 1 C px 101 3.791375 4 C s
130 -3.464653 5 O s 72 -3.385733 3 N s
184 3.333967 7 N s 160 3.134982 6 N px
226 -3.135604 10 H s 93 -2.954825 4 C s
Vector 79 Occ=0.000000D+00 E= 6.968837D-01
MO Center= -3.8D-01, -5.4D-01, 1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.857879 3 N s 68 -4.767218 3 N s
14 -4.340398 1 C s 10 -2.560635 1 C s
74 -1.682671 3 N py 64 1.589194 3 N s
184 -1.572735 7 N s 6 1.251268 1 C s
100 1.204820 4 C pz 188 1.192526 7 N s
Vector 80 Occ=0.000000D+00 E= 7.115390D-01
MO Center= -6.5D-01, 3.8D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.330852 3 N s 10 -4.946263 1 C s
101 -4.576727 4 C s 155 -3.938825 6 N s
184 -3.300723 7 N s 97 -2.972886 4 C s
69 2.945659 3 N px 73 2.812391 3 N px
98 2.611007 4 C px 12 -2.516910 1 C py
Vector 81 Occ=0.000000D+00 E= 7.203140D-01
MO Center= -2.1D-01, 3.5D-01, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.771706 3 N s 68 4.918035 3 N s
188 -3.570760 7 N s 73 3.448647 3 N px
97 -3.172007 4 C s 155 -3.070689 6 N s
98 2.954420 4 C px 101 -2.814030 4 C s
184 -2.542361 7 N s 99 2.527046 4 C py
Vector 82 Occ=0.000000D+00 E= 7.289403D-01
MO Center= -1.9D-01, 9.4D-01, -1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.290843 4 C s 98 -4.930284 4 C px
43 -4.875731 2 O s 10 4.659829 1 C s
130 -4.175663 5 O s 12 -3.828608 1 C py
160 -3.767159 6 N px 72 -3.561190 3 N s
184 3.029736 7 N s 226 3.032030 10 H s
Vector 83 Occ=0.000000D+00 E= 7.494197D-01
MO Center= -1.9D-01, 1.8D-01, 2.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.127303 4 C s 14 -7.875002 1 C s
43 6.813236 2 O s 99 6.601748 4 C py
12 6.272995 1 C py 130 -5.408323 5 O s
159 -4.447784 6 N s 184 -3.747623 7 N s
155 3.719947 6 N s 70 3.154657 3 N py
Vector 84 Occ=0.000000D+00 E= 7.618296D-01
MO Center= 5.7D-01, 2.8D-01, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.659218 3 N s 188 -4.475750 7 N s
159 -4.221497 6 N s 72 3.901243 3 N s
11 2.729318 1 C px 101 2.457047 4 C s
184 2.426046 7 N s 155 2.374794 6 N s
99 2.220763 4 C py 98 2.045033 4 C px
Vector 85 Occ=0.000000D+00 E= 7.755323D-01
MO Center= 3.0D-01, -1.3D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.133415 6 N s 184 5.508587 7 N s
159 -3.805243 6 N s 160 3.363150 6 N px
188 -3.082570 7 N s 43 -2.886835 2 O s
226 -2.748278 10 H s 73 2.506022 3 N px
14 2.429062 1 C s 151 -2.213172 6 N s
Vector 86 Occ=0.000000D+00 E= 7.914161D-01
MO Center= 6.3D-01, 1.3D-01, -7.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.262642 6 N s 97 -6.229508 4 C s
160 -3.786018 6 N px 188 -3.676939 7 N s
161 -3.432494 6 N py 10 -3.176942 1 C s
226 3.079414 10 H s 184 2.780773 7 N s
101 -2.742425 4 C s 98 -2.449147 4 C px
Vector 87 Occ=0.000000D+00 E= 8.195168D-01
MO Center= -3.4D-02, -5.9D-02, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.002648 3 N s 10 -5.313172 1 C s
97 -4.931234 4 C s 14 -4.180073 1 C s
101 3.824493 4 C s 72 -3.583774 3 N s
184 -3.383347 7 N s 64 -3.101763 3 N s
188 3.043783 7 N s 226 2.863625 10 H s
Vector 88 Occ=0.000000D+00 E= 8.341189D-01
MO Center= 4.3D-02, 2.4D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.615442 1 C s 72 -8.256721 3 N s
184 -7.440778 7 N s 73 -6.265172 3 N px
155 -6.212102 6 N s 160 -6.136376 6 N px
159 5.215551 6 N s 68 4.581212 3 N s
216 -4.189654 9 H s 226 3.262961 10 H s
Vector 89 Occ=0.000000D+00 E= 8.391721D-01
MO Center= 6.3D-01, -8.2D-01, 2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.007930 7 N s 159 -13.252544 6 N s
97 8.087230 4 C s 101 6.954597 4 C s
14 -6.868159 1 C s 160 4.681889 6 N px
68 -4.346301 3 N s 161 3.674124 6 N py
226 -2.791391 10 H s 103 -2.333517 4 C py
Vector 90 Occ=0.000000D+00 E= 8.592366D-01
MO Center= 2.6D-01, -5.3D-01, 2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.382072 6 N s 188 -9.658271 7 N s
10 6.970835 1 C s 14 5.474113 1 C s
68 -5.480272 3 N s 155 -4.173288 6 N s
101 -4.055930 4 C s 97 4.003377 4 C s
130 -3.028578 5 O s 126 -2.352358 5 O s
Vector 91 Occ=0.000000D+00 E= 8.644488D-01
MO Center= 4.2D-01, 9.4D-03, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.909761 6 N s 188 -9.218768 7 N s
101 -4.822831 4 C s 155 -3.541203 6 N s
14 3.372397 1 C s 161 -2.886963 6 N py
160 -2.777563 6 N px 184 2.725208 7 N s
10 2.204945 1 C s 97 -2.188213 4 C s
Vector 92 Occ=0.000000D+00 E= 8.868433D-01
MO Center= 4.9D-01, -6.4D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.235190 4 C s 155 -6.814838 6 N s
184 3.957041 7 N s 188 3.300786 7 N s
130 -3.024493 5 O s 156 3.006016 6 N px
186 2.496129 7 N py 74 2.001330 3 N py
226 -1.983028 10 H s 185 -1.961781 7 N px
Vector 93 Occ=0.000000D+00 E= 9.125163D-01
MO Center= 2.9D-01, -7.6D-01, -2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.965828 6 N s 188 -14.495955 7 N s
101 -8.414962 4 C s 155 -7.777711 6 N s
184 7.030270 7 N s 14 6.650595 1 C s
190 -5.387737 7 N py 16 4.954284 1 C py
186 3.477748 7 N py 161 -3.211080 6 N py
Vector 94 Occ=0.000000D+00 E= 9.281474D-01
MO Center= -4.9D-02, -1.5D-01, -9.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.091102 7 N s 155 5.666702 6 N s
184 -5.256817 7 N s 159 4.954654 6 N s
98 -4.618389 4 C px 39 -4.231694 2 O s
11 3.959511 1 C px 97 -3.591785 4 C s
185 3.215251 7 N px 157 2.592700 6 N py
Vector 95 Occ=0.000000D+00 E= 9.424624D-01
MO Center= -2.0D-01, -3.4D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.786404 7 N s 188 -12.046685 7 N s
159 10.658975 6 N s 155 -9.449503 6 N s
14 8.436549 1 C s 101 -8.381378 4 C s
10 -8.249492 1 C s 68 5.246703 3 N s
11 -4.380646 1 C px 97 -3.896170 4 C s
Vector 96 Occ=0.000000D+00 E= 9.892064D-01
MO Center= 9.3D-02, -2.3D-01, 4.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.216919 6 N s 188 -10.080712 7 N s
10 9.404059 1 C s 155 -9.127914 6 N s
43 -8.130900 2 O s 99 -7.198075 4 C py
68 -6.586240 3 N s 130 5.608058 5 O s
190 -5.242504 7 N py 97 4.936852 4 C s
Vector 97 Occ=0.000000D+00 E= 1.002334D+00
MO Center= -4.9D-02, 6.4D-02, -6.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.242911 7 N s 39 3.209777 2 O s
101 3.077350 4 C s 10 3.014246 1 C s
43 -2.487845 2 O s 184 -2.416965 7 N s
14 -2.001580 1 C s 155 1.796390 6 N s
16 -1.735799 1 C py 205 -1.636798 8 H s
Vector 98 Occ=0.000000D+00 E= 1.025702D+00
MO Center= -6.3D-02, -1.1D-01, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.493164 4 C py 188 6.217120 7 N s
97 -5.377797 4 C s 68 4.959055 3 N s
130 -4.405195 5 O s 155 4.083469 6 N s
14 -3.975041 1 C s 101 3.827921 4 C s
16 -3.499089 1 C py 159 -3.509067 6 N s
Vector 99 Occ=0.000000D+00 E= 1.051431D+00
MO Center= -4.4D-01, -2.8D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 5.047810 3 N px 155 4.231003 6 N s
72 3.631537 3 N s 39 3.139946 2 O s
97 -3.121706 4 C s 184 2.788420 7 N s
215 2.533413 9 H s 27 -2.272271 1 C dyy
188 -2.054087 7 N s 226 -2.036213 10 H s
Vector 100 Occ=0.000000D+00 E= 1.080158D+00
MO Center= -1.3D-01, 1.0D+00, -1.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.118557 4 C py 130 -5.540766 5 O s
68 5.114247 3 N s 159 4.606616 6 N s
69 4.164570 3 N px 101 -3.601842 4 C s
14 3.268610 1 C s 103 3.124159 4 C py
128 3.029284 5 O py 126 -2.943065 5 O s
Vector 101 Occ=0.000000D+00 E= 1.096260D+00
MO Center= -1.1D-01, 2.8D-01, -8.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.761943 4 C s 155 -5.591342 6 N s
43 -4.779822 2 O s 184 4.529105 7 N s
99 -3.748268 4 C py 68 -2.856214 3 N s
11 -2.586978 1 C px 188 2.543129 7 N s
101 2.514881 4 C s 72 -2.313003 3 N s
Vector 102 Occ=0.000000D+00 E= 1.107746D+00
MO Center= -8.4D-02, -2.9D-01, -1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.416254 7 N s 188 7.074142 7 N s
159 -6.716300 6 N s 10 -6.459034 1 C s
156 5.089707 6 N px 11 -5.006203 1 C px
185 -4.074453 7 N px 99 -3.796205 4 C py
155 -3.428659 6 N s 97 3.379811 4 C s
Vector 103 Occ=0.000000D+00 E= 1.116556D+00
MO Center= -2.2D-01, -9.6D-01, -2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.924087 2 O s 101 -7.218269 4 C s
97 7.048648 4 C s 14 6.710017 1 C s
68 -6.569359 3 N s 16 5.892910 1 C py
188 -4.500715 7 N s 155 -4.360818 6 N s
39 -4.103849 2 O s 126 -3.643192 5 O s
Vector 104 Occ=0.000000D+00 E= 1.152754D+00
MO Center= -7.8D-01, -7.2D-01, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.395638 7 N s 10 -5.982641 1 C s
159 -4.215269 6 N s 39 -3.577095 2 O s
12 -3.547608 1 C py 72 3.535246 3 N s
11 -3.467944 1 C px 14 -2.823650 1 C s
69 2.305360 3 N px 185 -1.885124 7 N px
Vector 105 Occ=0.000000D+00 E= 1.180175D+00
MO Center= -4.7D-01, 4.5D-01, -5.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.093586 2 O s 97 4.689883 4 C s
12 3.456759 1 C py 184 -3.083314 7 N s
10 -2.801993 1 C s 11 2.663689 1 C px
126 2.560042 5 O s 130 -2.452284 5 O s
14 2.305647 1 C s 69 -2.026310 3 N px
Vector 106 Occ=0.000000D+00 E= 1.199835D+00
MO Center= -1.4D-01, 5.8D-01, -1.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.930953 3 N s 97 -6.197651 4 C s
184 -5.606359 7 N s 11 3.539127 1 C px
99 3.057883 4 C py 159 2.910639 6 N s
156 -2.348471 6 N px 155 2.295726 6 N s
160 -1.966847 6 N px 126 -1.895148 5 O s
Vector 107 Occ=0.000000D+00 E= 1.219918D+00
MO Center= -2.3D-01, 1.6D+00, -1.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.490060 3 N s 97 -3.131140 4 C s
11 2.200049 1 C px 184 -1.813719 7 N s
155 1.754412 6 N s 99 1.665695 4 C py
129 -1.561800 5 O pz 39 1.539040 2 O s
70 -1.498239 3 N py 126 -1.424093 5 O s
Vector 108 Occ=0.000000D+00 E= 1.239211D+00
MO Center= -3.4D-02, 8.0D-02, 3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.323017 1 C s 184 -6.155165 7 N s
12 4.555977 1 C py 68 -4.068696 3 N s
188 -3.226231 7 N s 14 2.894512 1 C s
157 -2.895099 6 N py 43 2.482335 2 O s
156 2.194529 6 N px 29 -2.145433 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.247626D+00
MO Center= -1.6D-01, 3.9D-01, -6.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.210467 4 C s 126 -5.830809 5 O s
188 5.041459 7 N s 101 4.782915 4 C s
68 -4.344727 3 N s 159 -4.307463 6 N s
12 4.220454 1 C py 14 -3.709339 1 C s
39 3.333457 2 O s 103 -2.305611 4 C py
Vector 110 Occ=0.000000D+00 E= 1.263445D+00
MO Center= -1.3D-01, 1.3D-01, 9.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.044431 2 O s 10 4.761965 1 C s
12 4.742335 1 C py 68 -4.452293 3 N s
11 3.382017 1 C px 98 -3.340506 4 C px
157 3.091468 6 N py 126 -2.695057 5 O s
155 2.335557 6 N s 69 -1.782447 3 N px
Vector 111 Occ=0.000000D+00 E= 1.291267D+00
MO Center= -4.0D-01, 2.2D-01, 9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.172609 1 C s 184 7.966314 7 N s
97 -7.519885 4 C s 159 7.146270 6 N s
70 6.440360 3 N py 11 -6.203043 1 C px
188 -5.835632 7 N s 155 -5.536745 6 N s
98 3.797130 4 C px 72 -3.336362 3 N s
Vector 112 Occ=0.000000D+00 E= 1.296579D+00
MO Center= -4.6D-02, -1.2D-01, 7.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.791897 4 C s 39 -6.561520 2 O s
12 -5.845744 1 C py 159 -3.324360 6 N s
11 -3.160497 1 C px 188 3.127301 7 N s
157 -3.088292 6 N py 155 -2.865640 6 N s
41 -2.747218 2 O py 99 -2.722009 4 C py
Vector 113 Occ=0.000000D+00 E= 1.352772D+00
MO Center= 2.9D-01, -1.1D-01, 3.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.522421 7 N s 159 8.380528 6 N s
126 8.116653 5 O s 10 7.546307 1 C s
12 -6.877291 1 C py 157 6.478408 6 N py
188 -6.368385 7 N s 39 -6.044988 2 O s
99 -5.729101 4 C py 97 -4.758715 4 C s
Vector 114 Occ=0.000000D+00 E= 1.366881D+00
MO Center= 5.2D-02, 1.0D-01, -4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.820508 1 C s 68 -4.506063 3 N s
97 -3.483827 4 C s 69 -3.462103 3 N px
12 2.982793 1 C py 99 -2.752962 4 C py
126 2.747641 5 O s 155 -2.743467 6 N s
188 -2.599061 7 N s 72 -2.126251 3 N s
Vector 115 Occ=0.000000D+00 E= 1.405143D+00
MO Center= -4.9D-01, -1.1D+00, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.447083 3 N s 97 5.373883 4 C s
99 4.424290 4 C py 12 -3.948843 1 C py
126 -3.127975 5 O s 155 3.070940 6 N s
159 -2.919846 6 N s 156 -2.859127 6 N px
130 -2.815962 5 O s 206 -2.794885 8 H s
Vector 116 Occ=0.000000D+00 E= 1.425564D+00
MO Center= 4.7D-02, -5.7D-01, 7.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.867564 4 C s 10 7.766732 1 C s
159 -6.895188 6 N s 68 5.827003 3 N s
184 -5.660794 7 N s 101 4.837827 4 C s
99 3.980175 4 C py 157 -3.452521 6 N py
93 -3.010710 4 C s 130 -3.007466 5 O s
Vector 117 Occ=0.000000D+00 E= 1.443115D+00
MO Center= 5.0D-02, 6.9D-01, -4.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.842375 5 O s 99 10.408448 4 C py
10 8.058900 1 C s 155 6.771633 6 N s
97 5.003626 4 C s 130 -4.963106 5 O s
98 -4.081889 4 C px 159 3.986349 6 N s
69 3.806117 3 N px 39 3.519074 2 O s
Vector 118 Occ=0.000000D+00 E= 1.466956D+00
MO Center= -6.5D-01, 2.1D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.238795 5 O s 99 6.796766 4 C py
216 -4.525421 9 H s 10 4.190693 1 C s
68 3.830249 3 N s 159 3.410249 6 N s
188 -3.377753 7 N s 97 -3.356255 4 C s
156 -3.160366 6 N px 72 3.138294 3 N s
Vector 119 Occ=0.000000D+00 E= 1.485272D+00
MO Center= -2.5D-01, 1.2D-01, -5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.094834 6 N s 98 -4.245964 4 C px
39 -3.902563 2 O s 126 -3.725057 5 O s
10 -3.067087 1 C s 184 -2.664756 7 N s
6 2.563183 1 C s 68 -2.506310 3 N s
27 2.397177 1 C dyy 14 -2.365267 1 C s
Vector 120 Occ=0.000000D+00 E= 1.525723D+00
MO Center= -3.8D-02, 3.0D-01, 9.5D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.666562 4 C s 184 6.766680 7 N s
126 5.665197 5 O s 99 -5.209744 4 C py
72 -4.815175 3 N s 157 4.090635 6 N py
93 -4.069451 4 C s 114 -3.532609 4 C dyy
101 3.391618 4 C s 70 -3.370414 3 N py
Vector 121 Occ=0.000000D+00 E= 1.544918D+00
MO Center= 1.4D-02, 3.9D-02, -3.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.264664 1 C s 156 4.967553 6 N px
70 -4.942353 3 N py 39 4.701199 2 O s
68 -4.606023 3 N s 69 -4.141644 3 N px
14 3.746422 1 C s 97 3.713648 4 C s
24 -3.517983 1 C dxx 226 -3.457376 10 H s
Vector 122 Occ=0.000000D+00 E= 1.555887D+00
MO Center= -6.8D-02, 5.6D-01, 4.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.756383 4 C s 10 11.600777 1 C s
72 -9.078605 3 N s 68 -8.675266 3 N s
99 -5.666072 4 C py 101 4.440455 4 C s
126 4.430765 5 O s 93 -4.300716 4 C s
69 -4.269994 3 N px 159 -4.134292 6 N s
Vector 123 Occ=0.000000D+00 E= 1.578951D+00
MO Center= 2.5D-01, 2.9D-01, 1.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.035318 4 C s 99 -8.691182 4 C py
126 8.166477 5 O s 159 -7.473953 6 N s
188 7.315187 7 N s 155 -6.871038 6 N s
156 6.717413 6 N px 68 -6.276591 3 N s
225 -5.364316 10 H s 69 -4.947747 3 N px
Vector 124 Occ=0.000000D+00 E= 1.615502D+00
MO Center= -4.7D-02, -1.5D-01, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.447037 1 C s 155 4.421515 6 N s
68 -2.967360 3 N s 156 -2.780345 6 N px
98 -2.331386 4 C px 43 -2.077570 2 O s
73 -1.981476 3 N px 159 1.933997 6 N s
39 1.747743 2 O s 225 1.752621 10 H s
Vector 125 Occ=0.000000D+00 E= 1.629435D+00
MO Center= 2.0D-01, 5.2D-02, 2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 -3.415500 6 N px 155 3.378060 6 N s
70 2.452317 3 N py 39 -2.348268 2 O s
184 2.297278 7 N s 97 -2.237899 4 C s
14 -1.684811 1 C s 99 1.692811 4 C py
24 1.635658 1 C dxx 159 1.634640 6 N s
Vector 126 Occ=0.000000D+00 E= 1.634842D+00
MO Center= -1.9D-01, 7.3D-02, 5.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.409023 6 N s 68 -4.718675 3 N s
69 -4.456815 3 N px 156 -3.588195 6 N px
215 -3.188994 9 H s 98 -2.908364 4 C px
184 2.185126 7 N s 10 2.163251 1 C s
64 2.172655 3 N s 151 -1.633536 6 N s
Vector 127 Occ=0.000000D+00 E= 1.726398D+00
MO Center= 5.4D-01, 4.3D-02, 3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.794913 1 C s 68 -1.783177 3 N s
202 1.574756 7 N dyz 173 1.491550 6 N dyz
101 1.302394 4 C s 187 1.191426 7 N pz
171 1.147179 6 N dxz 159 -1.007626 6 N s
12 0.995709 1 C py 69 -0.989939 3 N px
Vector 128 Occ=0.000000D+00 E= 1.733897D+00
MO Center= -1.2D-01, 1.3D+00, 3.9D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.995484 3 N s 12 -5.171242 1 C py
184 5.108559 7 N s 69 4.466708 3 N px
10 -4.118888 1 C s 155 3.458701 6 N s
156 -3.014476 6 N px 72 2.801776 3 N s
215 2.240677 9 H s 188 2.101322 7 N s
Vector 129 Occ=0.000000D+00 E= 1.823212D+00
MO Center= 3.8D-01, 2.6D-01, 2.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.456815 3 N s 97 -7.089576 4 C s
10 -4.755504 1 C s 184 4.719785 7 N s
155 3.755632 6 N s 69 2.749123 3 N px
98 -2.556064 4 C px 185 -2.471793 7 N px
157 2.457496 6 N py 6 -2.418086 1 C s
Vector 130 Occ=0.000000D+00 E= 1.851061D+00
MO Center= -3.7D-01, -6.4D-01, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.985016 1 C s 159 2.849889 6 N s
188 -2.730204 7 N s 14 1.437379 1 C s
184 -1.354541 7 N s 55 -1.320356 2 O dxz
185 1.316438 7 N px 11 1.274616 1 C px
101 -1.191043 4 C s 12 1.122122 1 C py
Vector 131 Occ=0.000000D+00 E= 1.872425D+00
MO Center= -2.4D-01, 1.3D-01, -3.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.405071 7 N s 10 -6.163696 1 C s
14 -5.199219 1 C s 101 5.175196 4 C s
11 -4.528399 1 C px 159 -4.315572 6 N s
70 3.834851 3 N py 188 3.380753 7 N s
185 -3.353406 7 N px 68 3.273316 3 N s
Vector 132 Occ=0.000000D+00 E= 1.926175D+00
MO Center= 4.1D-01, -4.1D-01, 3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.834641 7 N s 155 -9.535399 6 N s
186 5.800923 7 N py 10 -5.521255 1 C s
157 5.000395 6 N py 159 4.721591 6 N s
188 -4.492805 7 N s 12 -4.106603 1 C py
68 -3.843116 3 N s 185 -3.746004 7 N px
Vector 133 Occ=0.000000D+00 E= 1.949218D+00
MO Center= 1.1D-01, 1.2D-01, -1.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.354424 3 N s 184 5.679251 7 N s
27 -3.022990 1 C dyy 155 2.830158 6 N s
215 -2.692669 9 H s 12 -2.617890 1 C py
39 2.586434 2 O s 87 -2.455878 3 N dzz
6 -2.115452 1 C s 24 -2.113889 1 C dxx
Vector 134 Occ=0.000000D+00 E= 1.993185D+00
MO Center= 1.2D-01, -2.6D-01, 4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.091633 6 N s 159 -7.221445 6 N s
188 4.684334 7 N s 225 -2.343458 10 H s
184 2.278419 7 N s 10 -2.075194 1 C s
101 2.066576 4 C s 161 2.053047 6 N py
185 -1.914695 7 N px 11 -1.862601 1 C px
Vector 135 Occ=0.000000D+00 E= 2.015808D+00
MO Center= 2.0D-01, 1.4D-01, 1.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.031110 6 N s 184 -9.557765 7 N s
11 5.379186 1 C px 185 4.357449 7 N px
98 -3.567299 4 C px 68 2.866637 3 N s
156 -2.723536 6 N px 24 2.192955 1 C dxx
101 2.199405 4 C s 114 -2.109701 4 C dyy
Vector 136 Occ=0.000000D+00 E= 2.023275D+00
MO Center= -6.3D-02, -3.2D-01, -6.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.639566 6 N s 184 -6.417832 7 N s
68 -6.109112 3 N s 159 -5.345208 6 N s
188 3.411621 7 N s 14 -2.156822 1 C s
101 2.138989 4 C s 12 2.093546 1 C py
186 -1.998247 7 N py 72 1.894358 3 N s
Vector 137 Occ=0.000000D+00 E= 2.038779D+00
MO Center= 2.3D-02, -4.2D-01, 3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.275465 6 N s 68 8.934661 3 N s
155 -8.866974 6 N s 188 -5.395820 7 N s
97 -4.131104 4 C s 225 3.306303 10 H s
160 -3.096796 6 N px 161 -3.063467 6 N py
101 -2.993893 4 C s 72 -2.904254 3 N s
Vector 138 Occ=0.000000D+00 E= 2.138054D+00
MO Center= 6.0D-02, 2.8D-01, -7.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.385370 7 N s 215 5.119476 9 H s
225 4.941206 10 H s 114 4.662535 4 C dyy
82 -3.775628 3 N dxx 126 -3.694246 5 O s
10 -3.437679 1 C s 159 3.329754 6 N s
155 -3.050075 6 N s 101 -2.817180 4 C s
Vector 139 Occ=0.000000D+00 E= 2.145402D+00
MO Center= 3.8D-01, 2.1D-01, 4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.206399 7 N s 159 5.679279 6 N s
114 4.150038 4 C dyy 68 -4.033481 3 N s
186 3.208218 7 N py 10 3.105804 1 C s
190 -2.749582 7 N py 43 -2.561195 2 O s
99 -2.556782 4 C py 157 2.424415 6 N py
Vector 140 Occ=0.000000D+00 E= 2.202532D+00
MO Center= -1.2D-02, -6.3D-02, -7.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.849435 7 N s 184 6.765371 7 N s
68 -5.004799 3 N s 39 3.981328 2 O s
205 -3.109301 8 H s 25 2.978052 1 C dxy
159 2.674916 6 N s 64 2.569411 3 N s
85 2.120716 3 N dyy 82 2.089194 3 N dxx
Vector 141 Occ=0.000000D+00 E= 2.222565D+00
MO Center= 1.2D-01, 9.8D-02, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.900129 7 N s 188 -7.898766 7 N s
155 -4.971683 6 N s 159 4.915314 6 N s
68 -4.152320 3 N s 101 -3.707750 4 C s
14 3.584549 1 C s 39 -3.148533 2 O s
25 2.889972 1 C dxy 180 -2.712798 7 N s
Vector 142 Occ=0.000000D+00 E= 2.257203D+00
MO Center= -1.0D-01, -6.4D-01, -2.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.874796 2 O s 205 -3.849977 8 H s
188 -2.751203 7 N s 155 2.303249 6 N s
184 2.204163 7 N s 12 2.152943 1 C py
42 1.991646 2 O pz 201 -1.674223 7 N dyy
112 1.551123 4 C dxy 25 -1.469333 1 C dxy
Vector 143 Occ=0.000000D+00 E= 2.290533D+00
MO Center= -6.2D-02, -7.5D-01, -5.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.263132 8 H s 184 5.127577 7 N s
188 -4.326265 7 N s 39 -4.029338 2 O s
14 3.711607 1 C s 10 -3.554285 1 C s
42 -2.784601 2 O pz 43 2.747918 2 O s
215 -2.256450 9 H s 101 -2.193720 4 C s
Vector 144 Occ=0.000000D+00 E= 2.301096D+00
MO Center= -1.3D-01, -3.6D-01, -6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.421222 6 N s 215 3.432676 9 H s
159 -3.388018 6 N s 27 3.262031 1 C dyy
188 2.703580 7 N s 184 -2.546140 7 N s
199 2.408091 7 N dxy 25 2.194153 1 C dxy
24 -2.091302 1 C dxx 114 -2.099383 4 C dyy
Vector 145 Occ=0.000000D+00 E= 2.373517D+00
MO Center= 8.1D-02, 2.4D-02, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.373355 6 N s 39 -5.224059 2 O s
188 -5.063666 7 N s 155 -4.378804 6 N s
215 4.337489 9 H s 225 -4.118600 10 H s
72 -3.592219 3 N s 169 3.417304 6 N dxx
184 3.423597 7 N s 82 -3.249299 3 N dxx
Vector 146 Occ=0.000000D+00 E= 2.465276D+00
MO Center= -2.0D-01, -8.8D-01, 8.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.607417 2 O s 12 5.735854 1 C py
225 -5.177472 10 H s 41 3.644167 2 O py
156 3.524057 6 N px 11 2.781393 1 C px
169 2.604542 6 N dxx 6 -2.096516 1 C s
27 -2.084161 1 C dyy 151 2.063738 6 N s
Vector 147 Occ=0.000000D+00 E= 2.604308D+00
MO Center= -3.5D-01, -8.9D-01, -4.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.776084 2 O s 25 -4.162861 1 C dxy
99 2.364753 4 C py 159 2.195960 6 N s
188 -2.095964 7 N s 24 -2.059083 1 C dxx
126 -2.053012 5 O s 12 1.929129 1 C py
41 1.617518 2 O py 10 1.542352 1 C s
Vector 148 Occ=0.000000D+00 E= 2.664721D+00
MO Center= -6.1D-02, 1.0D+00, -1.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.149074 4 C dxy 159 -3.237725 6 N s
188 3.232761 7 N s 101 3.011052 4 C s
39 -2.754577 2 O s 14 -2.727050 1 C s
25 2.518388 1 C dxy 126 2.281384 5 O s
155 2.103565 6 N s 16 -1.934743 1 C py
Vector 149 Occ=0.000000D+00 E= 2.704934D+00
MO Center= -3.4D-01, 1.2D+00, -4.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.190938 5 O s 99 -6.204372 4 C py
128 -5.320834 5 O py 39 -4.489468 2 O s
93 -4.054856 4 C s 155 -3.978880 6 N s
114 -3.889344 4 C dyy 184 3.902757 7 N s
12 -3.814724 1 C py 97 -2.834005 4 C s
Vector 150 Occ=0.000000D+00 E= 2.769889D+00
MO Center= -5.6D-01, -9.3D-01, 1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.794417 5 O s 184 3.862374 7 N s
99 -3.628095 4 C py 128 -3.031085 5 O py
12 -2.805573 1 C py 10 -2.423873 1 C s
93 -2.408074 4 C s 97 -2.142707 4 C s
205 -1.969464 8 H s 157 1.943610 6 N py
Vector 151 Occ=0.000000D+00 E= 2.899501D+00
MO Center= -1.4D-01, 4.1D-01, -2.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.751244 3 N px 96 1.483498 4 C pz
215 1.485044 9 H s 10 -1.421430 1 C s
9 1.082674 1 C pz 99 1.060647 4 C py
97 -1.050283 4 C s 92 -1.039057 4 C pz
126 -0.894630 5 O s 100 -0.806259 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.949852D+00
MO Center= -2.4D-01, -1.9D-01, -4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.646830 5 O s 9 -1.443835 1 C pz
39 -1.442789 2 O s 159 1.316933 6 N s
188 -1.216423 7 N s 96 1.194988 4 C pz
12 -1.130134 1 C py 156 -1.103746 6 N px
5 0.966565 1 C pz 206 0.908575 8 H s
Vector 153 Occ=0.000000D+00 E= 3.052639D+00
MO Center= -3.6D-01, 3.2D-01, -3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.310577 9 H s 225 -4.130993 10 H s
69 3.917902 3 N px 156 3.567242 6 N px
159 -3.228795 6 N s 184 2.711521 7 N s
188 2.485000 7 N s 39 1.898558 2 O s
72 1.818314 3 N s 101 1.773102 4 C s
Vector 154 Occ=0.000000D+00 E= 3.182357D+00
MO Center= -2.1D-01, 1.5D-01, -8.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.872169 5 O s 39 5.645142 2 O s
184 -3.868292 7 N s 43 -3.425314 2 O s
10 2.705448 1 C s 159 2.387334 6 N s
130 -2.083437 5 O s 114 -1.669485 4 C dyy
225 1.619382 10 H s 58 -1.586566 2 O dzz
Vector 155 Occ=0.000000D+00 E= 3.224600D+00
MO Center= -2.2D-01, 1.7D+00, -2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.891314 5 O s 99 -4.992217 4 C py
184 4.806811 7 N s 155 -4.317496 6 N s
39 -4.104918 2 O s 143 -2.688408 5 O dyy
145 -2.694947 5 O dzz 140 -2.567658 5 O dxx
122 -2.432241 5 O s 157 2.430142 6 N py
Vector 156 Occ=0.000000D+00 E= 3.260692D+00
MO Center= -3.4D-01, -8.2D-01, -8.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.008904 2 O s 43 -2.591224 2 O s
114 2.558720 4 C dyy 12 2.476282 1 C py
69 -2.308138 3 N px 126 -2.152334 5 O s
225 -2.141666 10 H s 156 2.051388 6 N px
58 -2.015551 2 O dzz 101 1.961199 4 C s
Vector 157 Occ=0.000000D+00 E= 3.271105D+00
MO Center= -2.0D-01, -5.3D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.629003 2 O s 126 -2.650235 5 O s
184 -2.148312 7 N s 43 -1.646227 2 O s
20 1.415195 1 C dxz 155 1.349650 6 N s
12 1.275228 1 C py 99 1.274835 4 C py
101 1.273604 4 C s 14 -1.184394 1 C s
Vector 158 Occ=0.000000D+00 E= 3.320908D+00
MO Center= -1.3D-01, 6.3D-01, -4.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.925473 7 N s 107 -1.494814 4 C dxz
39 -1.351814 2 O s 72 -1.190291 3 N s
10 -1.122861 1 C s 11 -1.121102 1 C px
113 1.120320 4 C dxz 43 0.981631 2 O s
97 -0.940067 4 C s 126 0.895694 5 O s
Vector 159 Occ=0.000000D+00 E= 3.357722D+00
MO Center= -2.2D-01, 1.7D-01, -1.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.744416 1 C s 184 -1.809782 7 N s
126 -1.519842 5 O s 99 1.389768 4 C py
68 -1.256007 3 N s 109 -1.233537 4 C dyz
215 1.157273 9 H s 159 1.114323 6 N s
22 0.896351 1 C dyz 25 -0.874742 1 C dxy
Vector 160 Occ=0.000000D+00 E= 3.393346D+00
MO Center= -2.5D-01, 5.5D-01, -3.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.220122 4 C s 68 -4.339432 3 N s
99 -2.576082 4 C py 155 -2.535921 6 N s
116 -1.393315 4 C dzz 11 -1.383207 1 C px
43 -1.385464 2 O s 130 1.302989 5 O s
69 -1.295780 3 N px 95 1.296000 4 C py
Vector 161 Occ=0.000000D+00 E= 3.443966D+00
MO Center= -7.9D-02, 1.3D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.709727 7 N s 155 5.653814 6 N s
126 -3.771992 5 O s 99 3.551003 4 C py
11 2.798063 1 C px 98 -2.607742 4 C px
68 2.534757 3 N s 156 -2.329508 6 N px
25 2.244026 1 C dxy 97 -2.218809 4 C s
Vector 162 Occ=0.000000D+00 E= 3.458378D+00
MO Center= -2.1D-01, 2.0D-01, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.439277 1 C s 12 2.816184 1 C py
184 -2.428408 7 N s 225 -1.923781 10 H s
156 1.645203 6 N px 68 -1.416453 3 N s
11 1.327076 1 C px 205 1.313504 8 H s
115 -1.183796 4 C dyz 188 -1.164988 7 N s
Vector 163 Occ=0.000000D+00 E= 3.499150D+00
MO Center= -2.0D-01, -5.3D-01, 2.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.869318 2 O s 10 1.742748 1 C s
22 -1.437282 1 C dyz 28 1.349454 1 C dyz
188 -1.304670 7 N s 225 -1.058822 10 H s
24 0.988770 1 C dxx 43 0.991628 2 O s
184 -0.965248 7 N s 7 0.783736 1 C px
Vector 164 Occ=0.000000D+00 E= 3.526755D+00
MO Center= -5.2D-02, 6.8D-01, -2.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.093814 3 N s 97 -2.950514 4 C s
69 2.363364 3 N px 112 -2.266903 4 C dxy
70 2.244997 3 N py 94 2.229866 4 C px
98 2.140583 4 C px 99 1.837853 4 C py
72 1.677829 3 N s 155 -1.631844 6 N s
Vector 165 Occ=0.000000D+00 E= 3.551497D+00
MO Center= -4.5D-02, -5.6D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.036615 1 C s 68 -3.987523 3 N s
72 -3.997962 3 N s 69 -3.606554 3 N px
155 -2.866050 6 N s 215 -2.788049 9 H s
159 2.588266 6 N s 99 -2.253766 4 C py
126 2.224577 5 O s 112 2.138057 4 C dxy
Vector 166 Occ=0.000000D+00 E= 3.575363D+00
MO Center= -2.4D-01, 2.0D-01, -3.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.158091 4 C s 10 -3.533953 1 C s
155 -2.901852 6 N s 70 -2.765007 3 N py
68 2.715493 3 N s 188 2.496149 7 N s
12 -2.273663 1 C py 25 1.863252 1 C dxy
8 -1.727437 1 C py 159 -1.676367 6 N s
Vector 167 Occ=0.000000D+00 E= 3.646913D+00
MO Center= 1.3D-01, -4.6D-01, 3.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.773509 2 O s 184 -3.397004 7 N s
10 -2.114387 1 C s 155 2.025632 6 N s
7 1.971844 1 C px 11 1.803475 1 C px
185 1.802219 7 N px 8 1.739987 1 C py
41 1.690782 2 O py 27 -1.458156 1 C dyy
Vector 168 Occ=0.000000D+00 E= 3.675637D+00
MO Center= -1.5D-01, 4.9D-03, -2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.800577 5 O s 184 4.604223 7 N s
188 3.498103 7 N s 10 -3.286396 1 C s
159 -3.158084 6 N s 155 -2.995638 6 N s
39 -2.608883 2 O s 68 -2.620459 3 N s
99 -2.468096 4 C py 95 -2.199815 4 C py
Vector 169 Occ=0.000000D+00 E= 3.706497D+00
MO Center= 6.3D-01, 1.6D-01, 1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.645880 2 O s 184 -2.562728 7 N s
155 1.613484 6 N s 8 1.478570 1 C py
97 -1.436018 4 C s 68 -1.332729 3 N s
156 -1.311330 6 N px 25 -1.173347 1 C dxy
185 1.128292 7 N px 112 1.093769 4 C dxy
Vector 170 Occ=0.000000D+00 E= 3.763527D+00
MO Center= -3.0D-01, -4.8D-01, 9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.056270 4 C s 126 1.882303 5 O s
10 1.766436 1 C s 99 -1.703392 4 C py
68 -1.552186 3 N s 155 -1.501004 6 N s
156 1.229551 6 N px 95 -1.080911 4 C py
128 -1.049175 5 O py 39 0.955232 2 O s
Vector 171 Occ=0.000000D+00 E= 3.782994D+00
MO Center= -7.4D-01, -1.7D+00, 3.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.532455 6 N s 126 -2.179864 5 O s
184 -2.137732 7 N s 155 1.772835 6 N s
97 -1.571811 4 C s 99 1.497888 4 C py
188 -1.380830 7 N s 156 -1.115198 6 N px
25 -1.048805 1 C dxy 208 0.959714 8 H px
Vector 172 Occ=0.000000D+00 E= 3.880346D+00
MO Center= -3.6D-01, -5.8D-02, -4.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.872405 3 N s 99 4.098238 4 C py
126 -3.530539 5 O s 155 3.481356 6 N s
69 3.195682 3 N px 97 -2.747086 4 C s
72 2.562933 3 N s 10 -2.254897 1 C s
12 -2.067092 1 C py 39 -1.861587 2 O s
Vector 173 Occ=0.000000D+00 E= 3.907703D+00
MO Center= 3.2D-01, 7.5D-01, -7.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.565002 4 C s 184 2.719747 7 N s
226 -1.761093 10 H s 157 1.713608 6 N py
112 -1.692150 4 C dxy 93 -1.661545 4 C s
111 -1.640425 4 C dxx 188 1.582690 7 N s
160 1.421330 6 N px 114 1.332239 4 C dyy
Vector 174 Occ=0.000000D+00 E= 3.949595D+00
MO Center= -6.3D-01, -2.1D+00, 4.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.699773 5 O s 97 1.625338 4 C s
39 -1.477668 2 O s 99 -1.347183 4 C py
155 -1.344390 6 N s 159 -1.178161 6 N s
10 1.084005 1 C s 101 0.884968 4 C s
43 0.880560 2 O s 188 0.884742 7 N s
Vector 175 Occ=0.000000D+00 E= 3.959350D+00
MO Center= 9.8D-01, 2.0D-02, 3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.076399 7 N s 159 -1.383723 6 N s
97 1.201191 4 C s 156 1.188504 6 N px
183 -1.119584 7 N pz 126 1.079099 5 O s
225 -1.036034 10 H s 160 0.948987 6 N px
99 -0.943381 4 C py 155 -0.918539 6 N s
Vector 176 Occ=0.000000D+00 E= 4.049395D+00
MO Center= -6.2D-02, 1.4D-01, -2.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.247272 3 N s 39 -1.936100 2 O s
25 1.713279 1 C dxy 216 1.518035 9 H s
12 -1.434789 1 C py 69 1.431997 3 N px
99 1.376919 4 C py 226 -1.287452 10 H s
73 1.266728 3 N px 126 -1.173794 5 O s
Vector 177 Occ=0.000000D+00 E= 4.087382D+00
MO Center= -1.7D-01, -1.0D-01, 8.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.988355 1 C s 72 -1.358724 3 N s
159 1.171818 6 N s 69 -1.109806 3 N px
98 -1.112062 4 C px 25 1.025325 1 C dxy
67 -0.995493 3 N pz 157 0.979847 6 N py
70 -0.964716 3 N py 215 -0.912938 9 H s
Vector 178 Occ=0.000000D+00 E= 4.109502D+00
MO Center= 8.0D-01, 3.1D-01, 8.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.818162 6 N py 68 -1.420874 3 N s
25 1.323646 1 C dxy 10 1.264631 1 C s
155 -1.249671 6 N s 97 1.242893 4 C s
27 1.033107 1 C dyy 99 -0.983625 4 C py
184 0.982215 7 N s 70 -0.958060 3 N py
Vector 179 Occ=0.000000D+00 E= 4.135429D+00
MO Center= -2.8D-01, 1.7D-01, -1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.974170 3 N s 97 -2.639452 4 C s
159 2.543804 6 N s 155 2.380264 6 N s
99 2.350414 4 C py 126 -2.316648 5 O s
72 2.001776 3 N s 98 -1.999913 4 C px
69 1.879896 3 N px 156 -1.859566 6 N px
Vector 180 Occ=0.000000D+00 E= 4.183027D+00
MO Center= -3.9D-01, -1.5D+00, 2.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 1.686895 3 N py 10 1.635705 1 C s
25 -1.457589 1 C dxy 72 -1.406289 3 N s
206 1.333968 8 H s 12 1.322074 1 C py
184 -1.153154 7 N s 157 -1.146948 6 N py
226 1.062708 10 H s 155 1.026572 6 N s
Vector 181 Occ=0.000000D+00 E= 4.203770D+00
MO Center= 5.7D-03, 1.7D-01, -1.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.171595 3 N s 155 3.173565 6 N s
184 2.376364 7 N s 111 -1.956616 4 C dxx
93 -1.830212 4 C s 27 -1.792508 1 C dyy
101 1.790962 4 C s 69 1.716233 3 N px
156 -1.694890 6 N px 12 -1.667133 1 C py
Vector 182 Occ=0.000000D+00 E= 4.270087D+00
MO Center= -5.7D-01, -2.9D-01, -1.8D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.743799 4 C py 68 2.541771 3 N s
155 2.548605 6 N s 114 -2.411426 4 C dyy
70 1.992218 3 N py 156 -1.722698 6 N px
97 -1.659125 4 C s 95 1.601556 4 C py
10 1.576878 1 C s 83 1.534158 3 N dxy
Vector 183 Occ=0.000000D+00 E= 4.308791D+00
MO Center= 5.3D-01, 5.2D-01, 8.4D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.978135 4 C s 68 4.563983 3 N s
69 3.225494 3 N px 156 -3.154529 6 N px
155 2.515936 6 N s 114 -2.444372 4 C dyy
99 2.308864 4 C py 10 -2.040099 1 C s
112 1.712861 4 C dxy 184 1.685430 7 N s
Vector 184 Occ=0.000000D+00 E= 4.879104D+00
MO Center= 2.8D-01, 3.3D-02, 2.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.594180 7 N s 80 1.169973 3 N dyz
97 1.101664 4 C s 11 -1.073881 1 C px
167 0.984952 6 N dyz 185 -0.965170 7 N px
7 -0.923877 1 C px 6 -0.855994 1 C s
173 -0.841265 6 N dyz 24 -0.800280 1 C dxx
Vector 185 Occ=0.000000D+00 E= 4.900228D+00
MO Center= 7.8D-01, -4.4D-01, 4.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.040441 7 N s 6 2.937548 1 C s
24 2.344367 1 C dxx 27 1.973788 1 C dyy
181 1.771645 7 N px 185 1.696825 7 N px
10 -1.568935 1 C s 39 -1.516575 2 O s
198 -1.464415 7 N dxx 7 1.445418 1 C px
Vector 186 Occ=0.000000D+00 E= 4.907498D+00
MO Center= 1.1D+00, 4.7D-02, 6.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.255719 6 N dxz 194 1.005586 7 N dxz
171 -0.934833 6 N dxz 167 -0.826248 6 N dyz
196 0.790058 7 N dyz 200 -0.673824 7 N dxz
97 -0.606158 4 C s 73 0.554364 3 N px
173 0.508848 6 N dyz 93 0.491868 4 C s
Vector 187 Occ=0.000000D+00 E= 4.951028D+00
MO Center= 4.0D-01, -4.0D-01, 2.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.571006 1 C s 97 -1.611817 4 C s
184 -1.429034 7 N s 6 -1.386159 1 C s
155 1.300146 6 N s 196 1.255732 7 N dyz
93 1.158792 4 C s 83 -1.086459 3 N dxy
66 -1.069080 3 N py 202 -1.024899 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.965442D+00
MO Center= 5.4D-01, -3.0D-01, 1.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.636577 1 C s 97 -1.899882 4 C s
155 1.722412 6 N s 184 -1.571604 7 N s
6 -1.089764 1 C s 93 0.994189 4 C s
194 0.997356 7 N dxz 66 -0.988621 3 N py
196 -0.872540 7 N dyz 83 -0.850733 3 N dxy
Vector 189 Occ=0.000000D+00 E= 5.014037D+00
MO Center= 1.9D-01, 3.8D-01, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.495362 4 C s 155 1.462233 6 N s
68 1.442184 3 N s 70 1.221510 3 N py
184 -1.205180 7 N s 80 1.187544 3 N dyz
157 -1.160541 6 N py 167 -1.156422 6 N dyz
86 -1.086062 3 N dyz 173 1.007896 6 N dyz
Vector 190 Occ=0.000000D+00 E= 5.060524D+00
MO Center= -4.8D-01, 8.3D-02, -2.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.999860 7 N s 68 2.665665 3 N s
10 -1.857540 1 C s 69 1.573385 3 N px
78 1.351863 3 N dxz 84 -1.276814 3 N dxz
12 -1.121638 1 C py 157 0.821547 6 N py
87 -0.794712 3 N dzz 185 -0.761688 7 N px
Vector 191 Occ=0.000000D+00 E= 5.075045D+00
MO Center= 3.7D-01, 9.3D-02, 1.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.595669 7 N s 97 -1.891246 4 C s
68 1.878448 3 N s 157 1.482259 6 N py
10 -1.407039 1 C s 188 -1.143206 7 N s
225 -1.114185 10 H s 126 1.064073 5 O s
186 1.046114 7 N py 159 0.931886 6 N s
Vector 192 Occ=0.000000D+00 E= 5.087551D+00
MO Center= 3.4D-01, 1.8D-01, 1.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.175529 7 N s 159 -1.826293 6 N s
157 -1.636104 6 N py 155 1.499461 6 N s
186 -1.411413 7 N py 184 -1.392276 7 N s
97 1.099262 4 C s 126 -1.083731 5 O s
68 -0.979378 3 N s 201 -0.910135 7 N dyy
Vector 193 Occ=0.000000D+00 E= 5.112905D+00
MO Center= -5.7D-02, 3.2D-01, 1.4D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.114687 1 C s 155 -2.041975 6 N s
184 -2.041184 7 N s 215 1.991513 9 H s
188 -1.389018 7 N s 159 1.320954 6 N s
65 1.302607 3 N px 69 1.215184 3 N px
97 1.184366 4 C s 84 -1.152099 3 N dxz
Vector 194 Occ=0.000000D+00 E= 5.115442D+00
MO Center= -5.4D-01, -9.5D-01, -8.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.733244 3 N s 97 -1.840876 4 C s
12 -1.462061 1 C py 69 1.279649 3 N px
6 -1.127988 1 C s 64 -1.114316 3 N s
24 -1.088939 1 C dxx 87 -1.015376 3 N dzz
36 0.961621 2 O px 99 0.960688 4 C py
Vector 195 Occ=0.000000D+00 E= 5.140063D+00
MO Center= 6.3D-01, 2.3D-01, 4.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.586844 6 N s 170 -2.104927 6 N dxy
157 1.784210 6 N py 126 1.603101 5 O s
68 -1.495434 3 N s 14 -1.446855 1 C s
93 -1.427854 4 C s 98 -1.413823 4 C px
156 -1.360050 6 N px 101 1.249436 4 C s
Vector 196 Occ=0.000000D+00 E= 5.207757D+00
MO Center= -3.5D-01, 2.1D+00, -5.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.499094 5 O pz 121 -1.211495 5 O pz
129 -0.876900 5 O pz 10 0.704041 1 C s
97 0.638661 4 C s 101 0.546567 4 C s
84 -0.520427 3 N dxz 133 0.505649 5 O pz
171 0.486456 6 N dxz 104 -0.467494 4 C pz
Vector 197 Occ=0.000000D+00 E= 5.231573D+00
MO Center= -3.0D-01, 1.7D-01, -2.6D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.730615 7 N s 83 -2.756379 3 N dxy
99 -2.148224 4 C py 126 1.857530 5 O s
170 -1.664480 6 N dxy 77 1.576566 3 N dxy
12 -1.476500 1 C py 157 1.305978 6 N py
199 -1.273253 7 N dxy 155 -1.180174 6 N s
Vector 198 Occ=0.000000D+00 E= 5.275755D+00
MO Center= 8.4D-01, -1.3D-01, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.821247 7 N s 155 5.771551 6 N s
159 -2.705915 6 N s 186 -2.513637 7 N py
39 2.135065 2 O s 12 2.115438 1 C py
188 1.784656 7 N s 199 1.777281 7 N dxy
190 1.388365 7 N py 11 1.352283 1 C px
Vector 199 Occ=0.000000D+00 E= 5.302140D+00
MO Center= 9.4D-01, 1.7D-01, 6.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.612490 6 N s 184 -2.325285 7 N s
99 1.998990 4 C py 186 -1.535783 7 N py
101 1.440407 4 C s 156 -1.341841 6 N px
130 -1.253974 5 O s 188 1.155478 7 N s
170 -1.119719 6 N dxy 126 -1.092835 5 O s
Vector 200 Occ=0.000000D+00 E= 5.366843D+00
MO Center= -3.9D-01, -6.9D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.734037 7 N s 188 2.999060 7 N s
159 -2.835972 6 N s 101 2.583563 4 C s
11 -2.416070 1 C px 97 2.390496 4 C s
14 -2.118921 1 C s 185 -1.822967 7 N px
93 -1.683118 4 C s 83 1.530242 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.389011D+00
MO Center= -4.0D-01, 1.1D+00, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.893967 1 C s 188 -1.809908 7 N s
6 -1.305218 1 C s 24 -1.270989 1 C dxx
159 1.276165 6 N s 216 -1.112195 9 H s
85 1.075061 3 N dyy 123 -1.051066 5 O px
14 1.014360 1 C s 65 1.003094 3 N px
Vector 202 Occ=0.000000D+00 E= 5.595576D+00
MO Center= 7.9D-01, -4.3D-01, 4.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.953642 7 N s 159 3.545744 6 N s
188 -3.334685 7 N s 155 -3.217158 6 N s
97 -2.486624 4 C s 25 2.449139 1 C dxy
101 -2.388406 4 C s 180 -1.836213 7 N s
14 1.661066 1 C s 225 1.546999 10 H s
Vector 203 Occ=0.000000D+00 E= 5.718588D+00
MO Center= 7.8D-02, 1.0D-01, 1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -2.446736 9 H s 159 2.380888 6 N s
72 -2.119919 3 N s 112 2.015873 4 C dxy
225 1.827344 10 H s 184 -1.764268 7 N s
152 -1.720508 6 N px 65 -1.592280 3 N px
68 1.534627 3 N s 10 1.405261 1 C s
Vector 204 Occ=0.000000D+00 E= 5.790180D+00
MO Center= 1.1D-01, 1.5D-01, 5.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.622401 7 N s 112 -1.930887 4 C dxy
98 1.662073 4 C px 159 -1.668839 6 N s
25 -1.531495 1 C dxy 156 1.519873 6 N px
170 1.441018 6 N dxy 114 -1.419789 4 C dyy
83 1.393536 3 N dxy 126 1.366359 5 O s
Vector 205 Occ=0.000000D+00 E= 5.825117D+00
MO Center= -2.9D-01, -8.5D-01, 1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.823738 7 N s 25 -1.514490 1 C dxy
38 1.287157 2 O pz 112 -1.238344 4 C dxy
12 -1.091134 1 C py 205 -1.047534 8 H s
11 -0.999512 1 C px 114 0.990767 4 C dyy
82 -0.943615 3 N dxx 152 0.933993 6 N px
Vector 206 Occ=0.000000D+00 E= 5.944282D+00
MO Center= -4.7D-02, -6.6D-01, 9.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.184901 6 N s 27 -1.887287 1 C dyy
7 1.696777 1 C px 184 -1.634741 7 N s
112 1.625528 4 C dxy 11 1.583432 1 C px
188 -1.396774 7 N s 181 1.300322 7 N px
170 1.286892 6 N dxy 114 -1.255712 4 C dyy
Vector 207 Occ=0.000000D+00 E= 5.979544D+00
MO Center= 7.6D-02, 3.7D-01, 2.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.992958 3 N s 225 2.948155 10 H s
215 -2.709056 9 H s 155 -2.278138 6 N s
170 -1.902760 6 N dxy 82 1.791627 3 N dxx
156 -1.680811 6 N px 159 1.475692 6 N s
226 1.478078 10 H s 160 -1.405398 6 N px
Vector 208 Occ=0.000000D+00 E= 6.195689D+00
MO Center= -4.5D-01, -1.6D+00, -8.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.852783 2 O py 25 1.776540 1 C dxy
27 1.670907 1 C dyy 155 -1.643871 6 N s
68 -1.587947 3 N s 8 -1.463107 1 C py
33 1.066632 2 O py 7 -1.034248 1 C px
93 0.986788 4 C s 10 0.978621 1 C s
Vector 209 Occ=0.000000D+00 E= 6.600525D+00
MO Center= -3.2D-01, 1.8D+00, -5.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.492341 4 C dyy 95 2.897222 4 C py
124 2.412557 5 O py 93 2.212209 4 C s
112 -1.860570 4 C dxy 126 -1.730702 5 O s
143 -1.718676 5 O dyy 155 -1.574624 6 N s
128 1.506245 5 O py 159 1.373197 6 N s
Vector 210 Occ=0.000000D+00 E= 6.843119D+00
MO Center= -4.3D-01, 2.2D+00, -6.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.839380 5 O dxz 142 -0.961467 5 O dxz
113 0.485722 4 C dxz 138 0.471691 5 O dyz
49 0.356878 2 O dxz 144 -0.246312 5 O dyz
55 -0.209331 2 O dxz 86 0.191151 3 N dyz
51 -0.189211 2 O dyz 71 0.162055 3 N pz
Vector 211 Occ=0.000000D+00 E= 6.881943D+00
MO Center= -7.0D-01, -2.0D+00, -1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.694617 2 O dxz 55 -1.038187 2 O dxz
25 -0.728524 1 C dxy 51 -0.646040 2 O dyz
136 -0.444691 5 O dxz 70 0.434638 3 N py
26 0.407460 1 C dxz 57 0.405645 2 O dyz
12 0.400400 1 C py 48 -0.360623 2 O dxy
Vector 212 Occ=0.000000D+00 E= 6.907005D+00
MO Center= -4.1D-01, 2.3D+00, -6.5D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.311821 4 C dyy 112 -0.999356 4 C dxy
126 -0.971960 5 O s 134 -0.929641 5 O dxx
139 0.894829 5 O dzz 95 0.833107 4 C py
159 0.748286 6 N s 93 0.657901 4 C s
188 -0.651216 7 N s 99 0.647409 4 C py
Vector 213 Occ=0.000000D+00 E= 7.022721D+00
MO Center= -7.0D-01, -1.9D+00, -1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.377754 2 O s 51 -1.182293 2 O dyz
49 -0.951439 2 O dxz 42 0.913170 2 O pz
57 0.872128 2 O dyz 205 -0.842500 8 H s
25 -0.720899 1 C dxy 27 -0.699997 1 C dyy
55 0.700392 2 O dxz 52 -0.674345 2 O dzz
Vector 214 Occ=0.000000D+00 E= 7.089757D+00
MO Center= -4.3D-01, 2.1D+00, -6.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.902367 5 O dyz 144 -1.423181 5 O dyz
115 -1.016428 4 C dyz 129 0.538512 5 O pz
184 0.516358 7 N s 136 -0.458765 5 O dxz
39 -0.455754 2 O s 25 0.398399 1 C dxy
142 0.344361 5 O dxz 84 -0.300202 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.145007D+00
MO Center= -7.1D-01, -2.1D+00, -1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
48 1.620544 2 O dxy 54 -1.436511 2 O dxy
184 -1.420730 7 N s 27 1.311373 1 C dyy
39 -1.196032 2 O s 25 -1.046145 1 C dxy
40 -0.865401 2 O px 180 0.830667 7 N s
24 -0.808812 1 C dxx 126 -0.786337 5 O s
Vector 216 Occ=0.000000D+00 E= 7.250397D+00
MO Center= -6.7D-01, -1.5D+00, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.927499 2 O s 6 -1.383415 1 C s
205 -1.378176 8 H s 12 1.300787 1 C py
126 1.287102 5 O s 25 -1.266890 1 C dxy
27 -1.215268 1 C dyy 41 1.209528 2 O py
159 -1.059114 6 N s 53 -0.969928 2 O dxx
Vector 217 Occ=0.000000D+00 E= 7.306628D+00
MO Center= -4.1D-01, 2.3D+00, -6.4D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.595916 4 C dxy 135 -1.754981 5 O dxy
141 1.670917 5 O dxy 127 -0.996448 5 O px
184 -0.816654 7 N s 111 -0.711954 4 C dxx
64 -0.629366 3 N s 151 0.630442 6 N s
39 -0.610170 2 O s 68 0.573486 3 N s
Vector 218 Occ=0.000000D+00 E= 7.343042D+00
MO Center= -4.7D-01, 1.4D+00, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.561013 5 O s 39 -3.163481 2 O s
99 -3.030562 4 C py 114 -2.828345 4 C dyy
128 -2.817259 5 O py 184 2.418913 7 N s
159 -2.142172 6 N s 12 -1.951499 1 C py
111 -1.780154 4 C dxx 93 -1.704354 4 C s
Vector 219 Occ=0.000000D+00 E= 7.437978D+00
MO Center= -7.1D-01, -1.9D+00, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.095705 2 O s 126 -2.666505 5 O s
41 2.500434 2 O py 12 2.127848 1 C py
27 -1.631400 1 C dyy 14 1.580741 1 C s
6 -1.511966 1 C s 101 -1.432366 4 C s
99 1.378773 4 C py 205 1.274837 8 H s
Vector 220 Occ=0.000000D+00 E= 8.782624D+00
MO Center= -1.8D-01, -8.1D-01, -3.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.922280 1 C s 6 5.522182 1 C s
97 3.413469 4 C s 18 -3.082234 1 C dxx
23 -3.087135 1 C dzz 21 -3.052540 1 C dyy
24 -3.013951 1 C dxx 27 -2.991831 1 C dyy
29 -2.886290 1 C dzz 188 -1.999668 7 N s
Vector 221 Occ=0.000000D+00 E= 8.872522D+00
MO Center= -1.3D-01, 1.1D+00, -2.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.896519 4 C s 93 5.468924 4 C s
159 -3.741702 6 N s 114 -3.208922 4 C dyy
188 3.165313 7 N s 108 -3.058276 4 C dyy
110 -3.018865 4 C dzz 105 -2.988554 4 C dxx
116 -2.826989 4 C dzz 111 -2.784002 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272607D+01
MO Center= 1.1D+00, -1.8D-01, 6.6D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.060693 7 N s 155 -5.900914 6 N s
188 -5.101681 7 N s 180 4.932805 7 N s
159 4.473024 6 N s 151 -3.850901 6 N s
14 2.848804 1 C s 101 -2.591408 4 C s
197 -2.508076 7 N dzz 192 -2.495116 7 N dxx
Vector 223 Occ=0.000000D+00 E= 1.279962D+01
MO Center= -9.2D-01, 1.2D-01, -3.3D-02, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.352210 3 N s 64 6.478580 3 N s
81 -3.254236 3 N dzz 79 -3.214585 3 N dyy
76 -3.190001 3 N dxx 82 -2.958292 3 N dxx
85 -2.884813 3 N dyy 87 -2.774562 3 N dzz
72 -1.977037 3 N s 60 -1.875405 3 N s
Vector 224 Occ=0.000000D+00 E= 1.286748D+01
MO Center= 1.1D+00, 6.7D-02, 7.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.240793 6 N s 155 4.978670 6 N s
180 4.599490 7 N s 184 3.957701 7 N s
166 -2.529803 6 N dyy 168 -2.486833 6 N dzz
163 -2.446585 6 N dxx 172 -2.139129 6 N dyy
195 -2.134578 7 N dyy 169 -2.052190 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.768308D+01
MO Center= -6.8D-01, -1.5D+00, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.052844 2 O s 39 5.951781 2 O s
122 3.130926 5 O s 47 -3.062513 2 O dxx
50 -3.054121 2 O dyy 52 -3.043484 2 O dzz
56 -2.570498 2 O dyy 43 -2.553825 2 O s
53 -2.554115 2 O dxx 58 -2.559211 2 O dzz
Vector 226 Occ=0.000000D+00 E= 1.777742D+01
MO Center= -4.7D-01, 1.7D+00, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.751173 5 O s 122 6.816766 5 O s
39 -3.386409 2 O s 137 -3.066633 5 O dyy
134 -3.046650 5 O dxx 139 -3.052822 5 O dzz
35 -2.969769 2 O s 99 -2.719199 4 C py
140 -2.712092 5 O dxx 145 -2.704074 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.575753D+01
MO Center= -1.2D-01, 8.8D-01, -2.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.335189 4 C s 93 4.799394 4 C s
159 -4.480950 6 N s 89 -4.232430 4 C s
188 3.909557 7 N s 10 -3.665230 1 C s
111 -3.147466 4 C dxx 114 -3.131997 4 C dyy
116 -3.106058 4 C dzz 110 -2.670276 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.581145D+01
MO Center= -1.7D-01, -6.5D-01, -2.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.867127 1 C s 97 5.546073 4 C s
6 4.889532 1 C s 2 -4.240986 1 C s
29 -3.139185 1 C dzz 27 -3.021231 1 C dyy
24 -2.925150 1 C dxx 23 -2.674025 1 C dzz
18 -2.571345 1 C dxx 21 -2.552056 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.022780D+01
MO Center= 8.2D-01, -3.0D-01, 4.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.908408 7 N s 180 4.213880 7 N s
188 -3.546277 7 N s 176 -3.507897 7 N s
155 3.071262 6 N s 68 2.771947 3 N s
151 2.772598 6 N s 147 -2.194599 6 N s
201 -2.180803 7 N dyy 203 -2.124039 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.113583D+01
MO Center= 3.6D-01, -5.4D-02, 3.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.605904 7 N s 68 -5.521417 3 N s
155 -5.546626 6 N s 188 -5.068857 7 N s
159 4.008951 6 N s 180 2.922939 7 N s
64 -2.880243 3 N s 101 -2.803271 4 C s
176 -2.705810 7 N s 60 2.691186 3 N s
Vector 231 Occ=0.000000D+00 E= 5.127226D+01
MO Center= 4.2D-02, 3.6D-01, 2.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.090874 6 N s 68 5.627510 3 N s
159 4.462243 6 N s 64 3.547909 3 N s
151 -3.280580 6 N s 60 -3.245290 3 N s
147 3.111035 6 N s 188 -2.627632 7 N s
72 -2.474393 3 N s 82 -2.378477 3 N dxx
Vector 232 Occ=0.000000D+00 E= 6.706325D+01
MO Center= -5.3D-01, 7.1D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.892624 5 O s 122 4.071344 5 O s
39 3.495748 2 O s 118 -3.455269 5 O s
35 3.228953 2 O s 31 -2.629277 2 O s
117 2.162432 5 O s 140 -2.036043 5 O dxx
145 -2.034785 5 O dzz 143 -1.973748 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.741661D+01
MO Center= -6.2D-01, -5.4D-01, -1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.853936 2 O s 126 -5.566101 5 O s
35 4.093528 2 O s 31 -3.483132 2 O s
122 -2.951405 5 O s 184 -2.799611 7 N s
118 2.642901 5 O s 43 -2.406968 2 O s
99 2.267024 4 C py 30 2.168581 2 O s
center of mass
--------------
x = -0.10232012 y = 0.08083900 z = -0.04820280
moments of inertia (a.u.)
------------------
804.181699928419 -41.890420034146 -18.491568297212
-41.890420034146 240.290221931394 -6.973454800862
-18.491568297212 -6.973454800862 1036.080644250678
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.316974 2.747977 2.747977 -5.812928
1 0 1 0 -1.097615 -1.926047 -1.926047 2.754478
1 0 0 1 0.416677 1.210748 1.210748 -2.004819
2 2 0 0 -25.219831 -79.223480 -79.223480 133.227129
2 1 1 0 5.077767 -11.167116 -11.167116 27.411999
2 1 0 1 -0.256490 -5.074195 -5.074195 9.891900
2 0 2 0 -34.923443 -225.202358 -225.202358 415.481274
2 0 1 1 -3.032546 -1.583342 -1.583342 0.134137
2 0 0 2 -29.021802 -16.105152 -16.105152 3.188501
Line search:
step= 1.00 grad=-4.1D-04 hess=-4.5D-07 energy= -392.702102 mode=negative
new step= 2.00 predicted energy= -392.702508
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 C 6.0000 -0.19535486 -1.00518520 -0.02193343
2 O 8.0000 -0.74816277 -2.21710724 -0.15448244
3 N 7.0000 -0.97000927 0.12890094 -0.04698913
4 C 6.0000 -0.11748988 1.23820616 -0.03400196
5 O 8.0000 -0.40476438 2.40898012 -0.07027227
6 N 7.0000 1.10760632 0.63183552 0.09062080
7 N 7.0000 1.05698180 -0.74574678 0.05912416
8 H 1.0000 -0.68187482 -2.71635402 0.66268883
9 H 1.0000 -1.94202309 0.17566707 -0.29827390
10 H 1.0000 1.99409688 1.10105154 0.08116813
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.2716929294
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-6.3650406871 3.0205402445 -1.8307213457
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 943.4
Time prior to 1st pass: 943.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7010375633 -6.95D+02 4.68D-04 1.00D-02 950.8
d= 0,ls=0.0,diis 2 -392.7024305567 -1.39D-03 9.63D-05 2.86D-04 958.0
d= 0,ls=0.0,diis 3 -392.7024891641 -5.86D-05 2.55D-05 8.41D-05 965.2
d= 0,ls=0.0,diis 4 -392.7024966989 -7.53D-06 1.41D-05 1.25D-05 972.1
d= 0,ls=0.0,diis 5 -392.7024983005 -1.60D-06 3.12D-06 7.19D-07 979.4
d= 0,ls=0.0,diis 6 -392.7024983797 -7.92D-08 1.72D-06 2.21D-07 986.7
Total DFT energy = -392.702498379728
One electron energy = -1133.685332628997
Coulomb energy = 488.530850615064
Exchange-Corr. energy = -49.819709295155
Nuclear repulsion energy = 302.271692929359
Numeric. integr. density = 51.999999523723
Total iterative time = 43.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969595D+01
MO Center= -7.5D-01, -2.2D+00, -1.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553974 2 O s 31 0.464429 2 O s
39 0.025134 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960390D+01
MO Center= -4.0D-01, 2.4D+00, -7.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553964 5 O s 118 0.464545 5 O s
126 0.029115 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482617D+01
MO Center= 1.1D+00, 6.3D-01, 9.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560354 6 N s 147 0.458808 6 N s
155 0.038760 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481861D+01
MO Center= -9.7D-01, 1.3D-01, -4.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560346 3 N s 60 0.458809 3 N s
68 0.036808 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479770D+01
MO Center= 1.1D+00, -7.5D-01, 5.9D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560358 7 N s 176 0.458786 7 N s
184 0.041612 7 N s 188 -0.029971 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069144D+01
MO Center= -1.2D-01, 1.1D+00, -3.3D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.544999 4 C s 89 0.436098 4 C s
1 -0.154570 1 C s 2 -0.123709 1 C s
97 0.063345 4 C s 93 0.025894 4 C s
Vector 7 Occ=2.000000D+00 E=-1.069141D+01
MO Center= -1.9D-01, -8.4D-01, -2.3D-02, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.544993 1 C s 2 0.436046 1 C s
88 0.154588 4 C s 89 0.123678 4 C s
10 0.066976 1 C s 6 0.026575 1 C s
Vector 8 Occ=2.000000D+00 E=-1.253631D+00
MO Center= -3.1D-01, -1.2D+00, -1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.374619 2 O s 39 0.231994 2 O s
6 0.211109 1 C s 64 0.167486 3 N s
180 0.161202 7 N s 151 0.152868 6 N s
31 -0.128307 2 O s 93 0.110907 4 C s
10 0.092310 1 C s 2 -0.087942 1 C s
Vector 9 Occ=2.000000D+00 E=-1.208434D+00
MO Center= -1.5D-01, -7.4D-02, -9.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.309393 2 O s 39 0.225263 2 O s
122 -0.220052 5 O s 151 -0.218800 6 N s
93 -0.199925 4 C s 126 -0.166120 5 O s
64 -0.141052 3 N s 180 -0.119743 7 N s
31 -0.106126 2 O s 89 0.085246 4 C s
Vector 10 Occ=2.000000D+00 E=-1.149631D+00
MO Center= -3.3D-02, 1.2D+00, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.395689 5 O s 126 0.264346 5 O s
180 -0.201701 7 N s 151 -0.165805 6 N s
118 -0.136288 5 O s 35 0.127381 2 O s
93 0.118067 4 C s 95 0.111214 4 C py
91 0.094691 4 C py 124 -0.089251 5 O py
Vector 11 Occ=2.000000D+00 E=-1.046372D+00
MO Center= -3.2D-01, 1.2D-01, -3.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424731 3 N s 151 -0.228313 6 N s
68 0.179137 3 N s 180 -0.169385 7 N s
60 -0.145681 3 N s 155 -0.121166 6 N s
59 -0.093821 3 N s 184 -0.087308 7 N s
147 0.080487 6 N s 122 -0.079976 5 O s
Vector 12 Occ=2.000000D+00 E=-9.413386D-01
MO Center= 5.7D-01, 3.9D-03, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301797 6 N s 180 -0.295784 7 N s
6 -0.219853 1 C s 155 0.147145 6 N s
122 -0.137970 5 O s 93 0.136410 4 C s
184 -0.124630 7 N s 35 0.103276 2 O s
147 -0.101690 6 N s 176 0.099393 7 N s
Vector 13 Occ=2.000000D+00 E=-7.692809D-01
MO Center= -7.5D-03, -3.2D-03, -3.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.246397 4 C s 152 -0.175920 6 N px
225 -0.137987 10 H s 65 0.130937 3 N px
66 0.130886 3 N py 37 -0.121522 2 O py
148 -0.121011 6 N px 151 -0.113463 6 N s
215 -0.111909 9 H s 7 0.108609 1 C px
Vector 14 Occ=2.000000D+00 E=-7.549576D-01
MO Center= -2.9D-01, -5.7D-01, -1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.268811 1 C s 180 -0.178549 7 N s
37 0.173072 2 O py 153 0.129176 6 N py
94 0.123264 4 C px 33 0.117050 2 O py
65 0.115825 3 N px 64 -0.112958 3 N s
68 -0.111692 3 N s 66 -0.106375 3 N py
Vector 15 Occ=2.000000D+00 E=-6.738496D-01
MO Center= -5.0D-01, -5.3D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 -0.203053 3 N py 8 0.200359 1 C py
93 -0.162373 4 C s 62 -0.134164 3 N py
4 0.131761 1 C py 126 0.121732 5 O s
37 -0.118723 2 O py 122 0.116915 5 O s
65 0.111937 3 N px 36 -0.109509 2 O px
Vector 16 Occ=2.000000D+00 E=-6.351066D-01
MO Center= 1.5D-01, -5.9D-01, 1.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.198665 6 N py 38 0.159632 2 O pz
182 -0.159643 7 N py 149 0.130753 6 N py
39 -0.126343 2 O s 205 0.121465 8 H s
7 0.112879 1 C px 181 -0.112840 7 N px
34 0.109074 2 O pz 37 -0.107880 2 O py
Vector 17 Occ=2.000000D+00 E=-5.995617D-01
MO Center= -1.1D-01, 3.2D-01, -2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.185732 6 N px 94 -0.183912 4 C px
65 0.168920 3 N px 215 -0.160337 9 H s
148 0.123965 6 N px 90 -0.122546 4 C px
67 0.114631 3 N pz 225 0.115026 10 H s
61 0.112630 3 N px 156 0.112210 6 N px
Vector 18 Occ=2.000000D+00 E=-5.856481D-01
MO Center= 2.0D-01, 2.0D-02, -7.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.157837 6 N px 225 0.145681 10 H s
65 0.135956 3 N px 96 -0.126925 4 C pz
37 -0.123399 2 O py 154 -0.119194 6 N pz
9 -0.113974 1 C pz 183 -0.113858 7 N pz
67 -0.107714 3 N pz 148 0.106012 6 N px
Vector 19 Occ=2.000000D+00 E=-5.348350D-01
MO Center= -3.2D-01, -6.6D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.250148 2 O pz 39 -0.198352 2 O s
42 0.189899 2 O pz 34 0.170297 2 O pz
96 -0.152605 4 C pz 35 -0.139318 2 O s
154 -0.128520 6 N pz 37 0.127445 2 O py
125 -0.110415 5 O pz 41 0.106960 2 O py
Vector 20 Occ=2.000000D+00 E=-5.297664D-01
MO Center= -4.4D-01, 1.8D+00, -8.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.297782 5 O py 126 0.296568 5 O s
122 0.236935 5 O s 120 0.210836 5 O py
95 -0.205457 4 C py 128 0.192610 5 O py
93 -0.166796 4 C s 91 -0.133913 4 C py
36 0.120010 2 O px 40 0.098996 2 O px
Vector 21 Occ=2.000000D+00 E=-4.588208D-01
MO Center= -5.2D-01, -1.3D+00, -9.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.355306 2 O px 40 0.317616 2 O px
32 0.239431 2 O px 125 0.108266 5 O pz
37 -0.104600 2 O py 41 -0.099687 2 O py
97 0.093446 4 C s 129 0.091230 5 O pz
182 0.090258 7 N py 39 -0.089115 2 O s
Vector 22 Occ=2.000000D+00 E=-4.383188D-01
MO Center= 1.2D-01, 3.1D-01, -4.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.233420 5 O pz 183 -0.203393 7 N pz
129 0.197933 5 O pz 187 -0.165261 7 N pz
121 0.156203 5 O pz 96 0.147197 4 C pz
154 -0.132518 6 N pz 179 -0.131423 7 N pz
36 -0.124275 2 O px 38 0.114575 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.254482D-01
MO Center= 7.3D-01, -1.8D-01, 3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.261305 7 N px 180 0.234893 7 N s
184 0.218740 7 N s 185 0.215942 7 N px
177 0.183708 7 N px 123 0.155334 5 O px
182 -0.146629 7 N py 6 -0.136650 1 C s
127 0.132504 5 O px 151 -0.120739 6 N s
Vector 24 Occ=2.000000D+00 E=-4.017207D-01
MO Center= -2.6D-01, 1.2D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.313935 3 N pz 71 0.282136 3 N pz
154 -0.224213 6 N pz 63 0.202668 3 N pz
158 -0.202889 6 N pz 150 -0.143812 6 N pz
9 0.112394 1 C pz 38 -0.091747 2 O pz
69 -0.090138 3 N px 125 -0.089686 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.559088D-01
MO Center= -1.3D-01, 1.5D+00, -4.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.355815 5 O px 127 0.323608 5 O px
119 0.241343 5 O px 184 -0.163316 7 N s
159 -0.144165 6 N s 112 0.140421 4 C dxy
66 0.136823 3 N py 181 -0.104404 7 N px
182 0.104405 7 N py 152 0.096319 6 N px
Vector 26 Occ=2.000000D+00 E=-2.965959D-01
MO Center= 2.9D-01, 4.0D-01, 2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.241565 6 N pz 154 -0.233791 6 N pz
125 0.227751 5 O pz 183 0.216107 7 N pz
129 0.210395 5 O pz 187 0.210077 7 N pz
9 0.180043 1 C pz 13 0.167359 1 C pz
121 0.152924 5 O pz 150 -0.152545 6 N pz
Vector 27 Occ=0.000000D+00 E=-1.683275D-02
MO Center= -1.2D+00, -2.3D+00, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.601948 8 H s 188 1.559874 7 N s
101 1.347034 4 C s 16 -1.226009 1 C py
14 -1.105138 1 C s 72 0.881129 3 N s
217 -0.851032 9 H s 103 -0.476715 4 C py
159 -0.371310 6 N s 161 0.310419 6 N py
Vector 28 Occ=0.000000D+00 E= 5.548289D-03
MO Center= 4.7D-01, 2.2D-01, -5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.659456 10 H s 217 1.280874 9 H s
207 -1.207059 8 H s 188 -1.042595 7 N s
160 -0.801493 6 N px 72 -0.650223 3 N s
16 -0.607713 1 C py 226 0.575457 10 H s
161 -0.558273 6 N py 14 0.510320 1 C s
Vector 29 Occ=0.000000D+00 E= 1.186599D-02
MO Center= -1.3D-01, 3.6D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.296940 9 H s 227 -2.007699 10 H s
188 1.693951 7 N s 73 1.501999 3 N px
14 -1.419552 1 C s 160 1.403655 6 N px
159 -0.975854 6 N s 101 0.785078 4 C s
216 0.763636 9 H s 102 0.702301 4 C px
Vector 30 Occ=0.000000D+00 E= 4.004487D-02
MO Center= -2.7D-01, -6.3D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.717439 1 C s 16 2.577900 1 C py
72 -1.940543 3 N s 17 1.425210 1 C pz
159 1.301023 6 N s 97 1.271606 4 C s
103 1.013758 4 C py 188 -0.915926 7 N s
73 -0.893313 3 N px 190 -0.862031 7 N py
Vector 31 Occ=0.000000D+00 E= 4.854261D-02
MO Center= 1.1D-01, -5.7D-01, -1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.798493 1 C s 101 4.720485 4 C s
188 -2.918557 7 N s 72 -2.744562 3 N s
159 -1.901613 6 N s 10 1.809099 1 C s
207 -1.400683 8 H s 227 -1.348834 10 H s
15 1.336783 1 C px 97 1.278511 4 C s
Vector 32 Occ=0.000000D+00 E= 5.423007D-02
MO Center= 3.8D-02, -6.4D-02, -3.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -1.364153 5 O s 101 1.301961 4 C s
16 1.115679 1 C py 14 1.101654 1 C s
103 0.943013 4 C py 206 0.793074 8 H s
97 0.755310 4 C s 227 -0.739886 10 H s
15 0.663628 1 C px 188 -0.623168 7 N s
Vector 33 Occ=0.000000D+00 E= 6.109744D-02
MO Center= 3.6D-01, -3.1D-01, 6.5D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 3.770972 1 C px 188 -3.589242 7 N s
72 2.338456 3 N s 16 -2.002935 1 C py
217 1.701618 9 H s 101 -1.597170 4 C s
102 -1.465883 4 C px 130 1.422784 5 O s
159 1.386526 6 N s 103 -1.308671 4 C py
Vector 34 Occ=0.000000D+00 E= 6.364244D-02
MO Center= -9.9D-01, 2.8D-01, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.935752 3 N s 15 3.071480 1 C px
103 2.840397 4 C py 14 -2.645330 1 C s
130 -2.081915 5 O s 101 -1.948077 4 C s
207 1.733910 8 H s 159 1.581901 6 N s
43 1.388179 2 O s 102 -1.382626 4 C px
Vector 35 Occ=0.000000D+00 E= 7.756449D-02
MO Center= -2.4D-01, 1.7D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.411041 4 C s 16 -3.285901 1 C py
14 -3.047424 1 C s 188 2.205772 7 N s
72 2.098643 3 N s 159 -2.023709 6 N s
104 1.872520 4 C pz 17 -1.605685 1 C pz
190 1.164700 7 N py 130 -0.811451 5 O s
Vector 36 Occ=0.000000D+00 E= 8.627821D-02
MO Center= -1.2D-01, 8.5D-01, -7.5D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.677329 1 C py 101 -1.997432 4 C s
72 -1.783355 3 N s 43 1.769813 2 O s
159 1.464446 6 N s 207 1.425311 8 H s
102 -1.408743 4 C px 104 -1.373547 4 C pz
130 1.079538 5 O s 75 0.628740 3 N pz
Vector 37 Occ=0.000000D+00 E= 9.820284D-02
MO Center= -2.4D-01, -1.7D-01, 5.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.079056 1 C s 101 -8.099056 4 C s
188 -5.383882 7 N s 159 5.198819 6 N s
72 4.597554 3 N s 103 4.570997 4 C py
207 -2.915687 8 H s 160 -2.491895 6 N px
43 -2.117808 2 O s 161 -2.035344 6 N py
Vector 38 Occ=0.000000D+00 E= 1.062566D-01
MO Center= -2.7D-01, 8.3D-01, 2.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.911299 6 N s 102 -7.036079 4 C px
14 6.152041 1 C s 101 -5.112695 4 C s
72 -4.790620 3 N s 217 -3.701376 9 H s
15 -3.074848 1 C px 227 3.012173 10 H s
43 -1.943690 2 O s 103 1.441639 4 C py
Vector 39 Occ=0.000000D+00 E= 1.193910D-01
MO Center= 1.7D-01, -4.2D-01, 7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.191467 4 C s 14 18.658271 1 C s
188 -16.353477 7 N s 159 13.593884 6 N s
16 11.117858 1 C py 103 8.127025 4 C py
190 -4.085926 7 N py 161 -4.020613 6 N py
43 3.021196 2 O s 207 2.858481 8 H s
Vector 40 Occ=0.000000D+00 E= 1.339028D-01
MO Center= -3.7D-01, 1.6D-02, -8.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.270044 4 C s 14 -4.412833 1 C s
73 -3.423514 3 N px 16 -3.007389 1 C py
103 -2.288678 4 C py 10 1.911854 1 C s
160 -1.775000 6 N px 217 -1.524193 9 H s
216 -1.203689 9 H s 72 -1.065997 3 N s
Vector 41 Occ=0.000000D+00 E= 1.433265D-01
MO Center= -2.1D+00, 2.1D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.525873 1 C s 159 6.580065 6 N s
73 -4.934639 3 N px 16 4.665332 1 C py
101 -4.590099 4 C s 188 -4.362132 7 N s
217 -4.249168 9 H s 10 2.808965 1 C s
103 2.649569 4 C py 72 -2.131827 3 N s
Vector 42 Occ=0.000000D+00 E= 1.453229D-01
MO Center= 1.2D+00, 6.1D-01, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.977565 1 C s 101 -9.747052 4 C s
161 4.562425 6 N py 160 4.191589 6 N px
188 3.747756 7 N s 159 -3.691538 6 N s
16 3.650254 1 C py 103 3.170879 4 C py
227 -2.825655 10 H s 73 2.204151 3 N px
Vector 43 Occ=0.000000D+00 E= 1.540147D-01
MO Center= 1.4D+00, 3.7D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.818985 4 C s 188 -5.488051 7 N s
160 4.109916 6 N px 159 4.031628 6 N s
227 -3.175711 10 H s 73 3.077289 3 N px
14 -3.052654 1 C s 190 -2.641307 7 N py
16 -2.412912 1 C py 97 2.035946 4 C s
Vector 44 Occ=0.000000D+00 E= 1.651072D-01
MO Center= -1.4D-01, -9.4D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.791044 6 N s 188 -6.518069 7 N s
16 5.109656 1 C py 101 -3.941571 4 C s
190 -3.613614 7 N py 161 -3.185320 6 N py
103 2.406868 4 C py 206 2.413070 8 H s
72 2.381838 3 N s 160 2.040082 6 N px
Vector 45 Occ=0.000000D+00 E= 1.865430D-01
MO Center= 8.6D-02, -8.0D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.583775 4 C s 10 4.403300 1 C s
14 3.681971 1 C s 74 2.965332 3 N py
188 2.393855 7 N s 102 2.225900 4 C px
97 -2.127796 4 C s 190 1.897494 7 N py
189 1.353309 7 N px 159 -1.319566 6 N s
Vector 46 Occ=0.000000D+00 E= 1.933901D-01
MO Center= 6.0D-01, -4.5D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.809622 4 C s 188 3.891181 7 N s
189 -3.177995 7 N px 159 -2.558123 6 N s
15 2.340413 1 C px 160 2.325808 6 N px
190 2.123379 7 N py 73 -1.949264 3 N px
14 1.929051 1 C s 72 -1.589985 3 N s
Vector 47 Occ=0.000000D+00 E= 2.018587D-01
MO Center= 7.6D-01, -2.7D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.294898 6 N s 162 -2.793131 6 N pz
191 2.228645 7 N pz 43 -1.860497 2 O s
72 1.526037 3 N s 101 -1.442915 4 C s
46 -1.199291 2 O pz 104 1.147745 4 C pz
190 -1.081065 7 N py 97 -1.061188 4 C s
Vector 48 Occ=0.000000D+00 E= 2.100106D-01
MO Center= -2.7D-01, -1.4D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.443890 4 C s 72 -11.397655 3 N s
159 -7.145151 6 N s 97 4.399521 4 C s
10 3.274382 1 C s 16 -3.262284 1 C py
103 -3.214816 4 C py 43 -2.245790 2 O s
216 2.129101 9 H s 207 -1.741367 8 H s
Vector 49 Occ=0.000000D+00 E= 2.284023D-01
MO Center= -2.3D-01, -3.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.911886 1 C py 17 -2.913206 1 C pz
14 2.297197 1 C s 10 2.139888 1 C s
191 2.032323 7 N pz 206 1.997300 8 H s
190 -1.953439 7 N py 73 -1.933513 3 N px
216 -1.819986 9 H s 75 1.753611 3 N pz
Vector 50 Occ=0.000000D+00 E= 2.333964D-01
MO Center= -1.4D-01, -6.5D-01, 1.4D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.908897 1 C s 74 5.045486 3 N py
16 3.944974 1 C py 101 -3.785472 4 C s
72 -3.700974 3 N s 190 -3.500693 7 N py
15 -3.406480 1 C px 160 2.926265 6 N px
10 2.388694 1 C s 159 1.547055 6 N s
Vector 51 Occ=0.000000D+00 E= 2.388484D-01
MO Center= -1.6D-01, -1.4D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.041056 6 N s 72 -6.753033 3 N s
102 -3.502275 4 C px 161 3.165560 6 N py
101 -3.025014 4 C s 16 2.874581 1 C py
226 -2.787558 10 H s 73 -2.096154 3 N px
190 -1.835894 7 N py 17 -1.715675 1 C pz
Vector 52 Occ=0.000000D+00 E= 2.460143D-01
MO Center= -2.3D-01, -1.2D+00, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.840436 6 N s 14 -8.230811 1 C s
16 -5.141531 1 C py 161 -4.854422 6 N py
10 -4.345217 1 C s 188 -4.002082 7 N s
15 -3.876187 1 C px 97 -3.443952 4 C s
73 3.142245 3 N px 190 -2.909111 7 N py
Vector 53 Occ=0.000000D+00 E= 2.662573D-01
MO Center= -5.2D-02, 2.0D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.449134 6 N s 188 -6.843898 7 N s
73 -6.030383 3 N px 216 -5.588094 9 H s
226 -4.684922 10 H s 97 4.247441 4 C s
160 3.529825 6 N px 10 3.336198 1 C s
14 2.916569 1 C s 75 -1.912134 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.695059D-01
MO Center= 7.0D-02, -5.3D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.248074 6 N s 188 -8.015545 7 N s
190 -6.534980 7 N py 161 -4.571433 6 N py
16 3.662942 1 C py 45 -2.387355 2 O py
15 -2.068450 1 C px 189 -2.062257 7 N px
97 1.980734 4 C s 74 -1.733648 3 N py
Vector 55 Occ=0.000000D+00 E= 2.798425D-01
MO Center= -5.2D-01, -4.8D-01, -4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
206 -4.906158 8 H s 14 4.677480 1 C s
159 -4.080416 6 N s 46 3.670849 2 O pz
72 3.492839 3 N s 16 -3.411417 1 C py
43 3.415210 2 O s 74 3.422955 3 N py
188 -3.287197 7 N s 102 2.720070 4 C px
Vector 56 Occ=0.000000D+00 E= 2.890951D-01
MO Center= -4.7D-02, 6.8D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.061166 6 N s 188 -21.408414 7 N s
101 -12.812800 4 C s 14 12.606215 1 C s
190 -8.011427 7 N py 72 -7.513640 3 N s
16 6.623011 1 C py 161 -4.182236 6 N py
10 3.617865 1 C s 184 3.224187 7 N s
Vector 57 Occ=0.000000D+00 E= 3.015882D-01
MO Center= -2.3D-01, -3.4D-01, -2.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.675093 3 N s 101 -5.647155 4 C s
188 5.093678 7 N s 161 4.563871 6 N py
190 4.228871 7 N py 43 -3.305092 2 O s
130 -3.075340 5 O s 14 2.856339 1 C s
16 -2.737151 1 C py 97 -2.565230 4 C s
Vector 58 Occ=0.000000D+00 E= 3.029116D-01
MO Center= 7.8D-02, -2.6D-01, 4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.360802 7 N s 159 -12.597802 6 N s
161 9.393127 6 N py 190 7.391192 7 N py
72 -7.229081 3 N s 102 -4.477459 4 C px
216 4.421589 9 H s 73 4.186083 3 N px
43 4.096454 2 O s 206 -3.512674 8 H s
Vector 59 Occ=0.000000D+00 E= 3.216325D-01
MO Center= -2.5D-01, 1.3D+00, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.073409 7 N s 159 -8.762710 6 N s
72 -4.496837 3 N s 190 4.080368 7 N py
43 4.016742 2 O s 104 3.116322 4 C pz
206 -2.872057 8 H s 46 2.720936 2 O pz
17 -2.482634 1 C pz 10 -2.364338 1 C s
Vector 60 Occ=0.000000D+00 E= 3.280930D-01
MO Center= 2.1D-01, 4.0D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.399956 3 N s 73 6.806814 3 N px
101 6.723999 4 C s 160 6.253972 6 N px
14 -5.374888 1 C s 159 -5.342112 6 N s
226 -4.249649 10 H s 161 4.213342 6 N py
216 3.726762 9 H s 155 3.581615 6 N s
Vector 61 Occ=0.000000D+00 E= 3.389876D-01
MO Center= -5.5D-02, 1.3D+00, -6.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.782425 6 N s 188 -21.910663 7 N s
190 -7.698738 7 N py 161 -7.436758 6 N py
14 5.261004 1 C s 101 -5.253977 4 C s
102 -3.920692 4 C px 160 3.136337 6 N px
97 -3.040822 4 C s 103 2.923079 4 C py
Vector 62 Occ=0.000000D+00 E= 3.448247D-01
MO Center= -5.9D-02, 2.0D+00, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.615667 6 N s 188 -29.131039 7 N s
101 -26.166399 4 C s 14 25.934485 1 C s
103 12.790278 4 C py 16 11.435213 1 C py
190 -7.540191 7 N py 97 -6.590425 4 C s
161 -6.540122 6 N py 132 -4.036303 5 O py
Vector 63 Occ=0.000000D+00 E= 3.543640D-01
MO Center= 2.8D-01, 1.8D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.584324 7 N s 101 14.598368 4 C s
159 -13.462386 6 N s 14 -10.972792 1 C s
16 -10.249559 1 C py 160 -7.558930 6 N px
190 7.517850 7 N py 130 -6.056097 5 O s
103 -5.441199 4 C py 226 4.448735 10 H s
Vector 64 Occ=0.000000D+00 E= 3.750636D-01
MO Center= -5.8D-01, -8.1D-01, -3.8D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.263018 2 O s 101 -8.787647 4 C s
10 -5.804974 1 C s 72 5.588175 3 N s
97 -4.801006 4 C s 188 -4.649419 7 N s
16 4.514767 1 C py 159 -4.170289 6 N s
102 3.447224 4 C px 14 3.264951 1 C s
Vector 65 Occ=0.000000D+00 E= 3.852469D-01
MO Center= 5.0D-01, 1.1D-01, 7.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.222308 7 N s 160 9.235175 6 N px
159 -8.487317 6 N s 43 -8.147540 2 O s
72 7.348844 3 N s 226 -5.479786 10 H s
97 4.760061 4 C s 73 4.021776 3 N px
189 -3.756096 7 N px 10 -3.656154 1 C s
Vector 66 Occ=0.000000D+00 E= 4.041128D-01
MO Center= -5.6D-01, 9.2D-01, -5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.580816 5 O s 43 -9.129039 2 O s
188 -6.900648 7 N s 74 -6.547012 3 N py
161 -4.781305 6 N py 132 -4.098289 5 O py
97 -3.675338 4 C s 159 3.669705 6 N s
190 -3.277244 7 N py 206 2.891535 8 H s
Vector 67 Occ=0.000000D+00 E= 4.644703D-01
MO Center= -4.2D-01, 3.9D-02, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.830467 6 N s 216 -4.807680 9 H s
188 -4.261980 7 N s 130 4.154948 5 O s
101 -4.102680 4 C s 99 -3.086754 4 C py
68 -3.070107 3 N s 12 2.867936 1 C py
73 -2.877779 3 N px 226 -2.723888 10 H s
Vector 68 Occ=0.000000D+00 E= 5.047991D-01
MO Center= -3.5D-02, 1.4D-01, 9.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.404015 6 N s 188 -17.089317 7 N s
10 13.055043 1 C s 97 -9.916339 4 C s
101 -8.285168 4 C s 14 8.133669 1 C s
190 -6.956269 7 N py 161 -4.988178 6 N py
130 4.919513 5 O s 226 -4.582589 10 H s
Vector 69 Occ=0.000000D+00 E= 5.151540D-01
MO Center= -5.0D-01, -1.8D+00, 4.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.127436 1 C s 206 -3.419468 8 H s
159 3.358869 6 N s 14 2.876263 1 C s
73 -2.740467 3 N px 45 -2.282291 2 O py
43 -2.258212 2 O s 97 2.189748 4 C s
216 -1.749020 9 H s 12 -1.643773 1 C py
Vector 70 Occ=0.000000D+00 E= 5.331705D-01
MO Center= 1.9D-02, -4.2D-02, -8.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.728593 4 C s 10 10.913273 1 C s
159 -5.566979 6 N s 72 -5.369518 3 N s
101 5.042213 4 C s 93 -3.798451 4 C s
14 3.342988 1 C s 184 -3.167716 7 N s
11 2.949928 1 C px 6 -2.438139 1 C s
Vector 71 Occ=0.000000D+00 E= 5.479731D-01
MO Center= -6.9D-02, -3.8D-01, -6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.888608 1 C s 72 -6.420093 3 N s
97 5.321469 4 C s 101 4.323637 4 C s
6 -3.428162 1 C s 43 -3.084230 2 O s
216 2.866970 9 H s 68 -2.771082 3 N s
11 -2.231156 1 C px 159 -2.210071 6 N s
Vector 72 Occ=0.000000D+00 E= 5.792339D-01
MO Center= -2.1D-01, -8.6D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.074790 6 N s 188 -8.983422 7 N s
10 6.886689 1 C s 101 -4.734111 4 C s
14 4.397770 1 C s 97 -3.653317 4 C s
16 3.614264 1 C py 206 2.992271 8 H s
190 -2.604798 7 N py 155 2.495097 6 N s
Vector 73 Occ=0.000000D+00 E= 5.965953D-01
MO Center= -2.2D-01, -5.1D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.730522 1 C s 97 8.008426 4 C s
72 -7.462842 3 N s 101 4.164732 4 C s
12 4.084150 1 C py 68 -4.007386 3 N s
14 3.886730 1 C s 73 -3.126580 3 N px
6 -2.754733 1 C s 160 2.668467 6 N px
Vector 74 Occ=0.000000D+00 E= 6.066527D-01
MO Center= 4.0D-01, 1.6D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.216070 7 N s 14 9.014583 1 C s
72 -8.791693 3 N s 68 -6.889919 3 N s
101 -6.523630 4 C s 97 -5.692674 4 C s
10 5.380054 1 C s 16 5.124268 1 C py
159 5.051820 6 N s 226 4.698312 10 H s
Vector 75 Occ=0.000000D+00 E= 6.270228D-01
MO Center= -1.3D-01, 1.0D-01, 3.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.448012 4 C s 159 -7.802412 6 N s
188 6.764917 7 N s 99 -5.275871 4 C py
161 4.629969 6 N py 43 4.268024 2 O s
10 -4.024544 1 C s 160 3.631364 6 N px
72 -3.441234 3 N s 226 -3.177428 10 H s
Vector 76 Occ=0.000000D+00 E= 6.403076D-01
MO Center= -7.2D-02, -4.2D-01, -5.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.142862 4 C s 10 -6.018563 1 C s
72 -5.056121 3 N s 68 -4.774611 3 N s
99 -4.338760 4 C py 188 4.048941 7 N s
155 -3.320891 6 N s 16 3.092257 1 C py
159 -2.886104 6 N s 160 2.589026 6 N px
Vector 77 Occ=0.000000D+00 E= 6.566685D-01
MO Center= -2.6D-01, 8.6D-01, -1.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.330597 6 N s 97 -8.080959 4 C s
216 6.867275 9 H s 73 5.567869 3 N px
102 -5.280456 4 C px 72 -5.022219 3 N s
226 -4.484077 10 H s 98 -4.459812 4 C px
101 -4.054136 4 C s 161 3.886253 6 N py
Vector 78 Occ=0.000000D+00 E= 6.673384D-01
MO Center= 3.6D-01, 8.3D-03, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.678381 4 C s 188 6.345557 7 N s
11 -4.783089 1 C px 101 3.596896 4 C s
226 -3.338688 10 H s 130 -3.307992 5 O s
160 3.187506 6 N px 184 2.994782 7 N s
72 -2.927349 3 N s 189 -2.926748 7 N px
Vector 79 Occ=0.000000D+00 E= 6.996072D-01
MO Center= -5.3D-01, -7.5D-01, -2.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.435991 3 N s 14 -5.647093 1 C s
68 -5.126823 3 N s 10 -3.877271 1 C s
184 -2.767501 7 N s 155 -2.007503 6 N s
64 1.875204 3 N s 6 1.844707 1 C s
74 -1.740697 3 N py 160 1.354626 6 N px
Vector 80 Occ=0.000000D+00 E= 7.109014D-01
MO Center= -5.5D-01, 4.5D-01, -7.9D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.080837 3 N s 101 -5.012133 4 C s
10 -4.636538 1 C s 97 -3.720335 4 C s
155 -3.446837 6 N s 184 -2.890652 7 N s
69 2.836080 3 N px 73 2.827967 3 N px
12 -2.513566 1 C py 98 2.455501 4 C px
Vector 81 Occ=0.000000D+00 E= 7.221253D-01
MO Center= -1.2D-01, 2.7D-01, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.305560 3 N s 68 5.152631 3 N s
188 -3.587412 7 N s 12 -3.120504 1 C py
73 3.059156 3 N px 101 -3.061280 4 C s
155 -2.895880 6 N s 97 -2.391126 4 C s
99 2.402462 4 C py 216 2.299769 9 H s
Vector 82 Occ=0.000000D+00 E= 7.290706D-01
MO Center= -2.7D-01, 9.8D-01, 2.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.801254 4 C s 98 -5.047577 4 C px
10 4.646286 1 C s 43 -4.464330 2 O s
130 -4.373052 5 O s 72 -3.723862 3 N s
160 -3.597776 6 N px 12 -3.255404 1 C py
184 3.145302 7 N s 101 3.054382 4 C s
Vector 83 Occ=0.000000D+00 E= 7.502037D-01
MO Center= -2.1D-01, 2.1D-01, 3.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.586140 4 C s 14 -7.124379 1 C s
43 6.796069 2 O s 99 6.461087 4 C py
12 6.003097 1 C py 130 -5.164787 5 O s
159 -4.429916 6 N s 155 3.816305 6 N s
184 -3.760256 7 N s 70 2.933243 3 N py
Vector 84 Occ=0.000000D+00 E= 7.614484D-01
MO Center= 5.2D-01, 3.2D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.759594 3 N s 159 -4.481282 6 N s
188 -4.093266 7 N s 72 3.999606 3 N s
101 3.131900 4 C s 11 2.885810 1 C px
99 2.611621 4 C py 98 2.346292 4 C px
102 2.183976 4 C px 39 2.113937 2 O s
Vector 85 Occ=0.000000D+00 E= 7.783234D-01
MO Center= 4.5D-01, -1.9D-01, -1.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.339238 6 N s 184 5.659833 7 N s
159 -4.269634 6 N s 160 3.696462 6 N px
43 -3.489934 2 O s 226 -3.105485 10 H s
161 2.572176 6 N py 188 -2.500465 7 N s
12 -2.410729 1 C py 73 2.379892 3 N px
Vector 86 Occ=0.000000D+00 E= 7.909674D-01
MO Center= 4.7D-01, 1.0D-01, -5.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.737800 6 N s 97 -5.724156 4 C s
160 -3.448446 6 N px 188 -3.152551 7 N s
10 -3.122377 1 C s 161 -3.105440 6 N py
184 2.824794 7 N s 226 2.767250 10 H s
39 2.512553 2 O s 98 -2.438622 4 C px
Vector 87 Occ=0.000000D+00 E= 8.193954D-01
MO Center= 2.2D-02, -1.3D-01, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.433332 3 N s 14 -4.707807 1 C s
10 -4.575205 1 C s 188 4.397154 7 N s
101 4.312975 4 C s 72 -3.601545 3 N s
97 -3.570480 4 C s 184 -3.501000 7 N s
159 -2.738017 6 N s 64 -2.716216 3 N s
Vector 88 Occ=0.000000D+00 E= 8.347407D-01
MO Center= 3.9D-02, 2.5D-01, 2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.866058 1 C s 72 -8.250157 3 N s
184 -7.843349 7 N s 73 -6.402881 3 N px
155 -6.202283 6 N s 160 -5.978657 6 N px
159 4.685669 6 N s 216 -4.336641 9 H s
68 4.266029 3 N s 97 3.434631 4 C s
Vector 89 Occ=0.000000D+00 E= 8.385468D-01
MO Center= 6.3D-01, -8.2D-01, 2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.310650 7 N s 159 -13.449151 6 N s
97 8.812985 4 C s 14 -6.827770 1 C s
101 6.789034 4 C s 68 -6.016597 3 N s
160 4.933638 6 N px 161 3.873418 6 N py
226 -3.052786 10 H s 156 2.302566 6 N px
Vector 90 Occ=0.000000D+00 E= 8.571931D-01
MO Center= 1.6D-01, -5.1D-01, 2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.822721 6 N s 188 -9.761943 7 N s
10 8.149000 1 C s 68 -6.762491 3 N s
14 5.350108 1 C s 155 -4.794927 6 N s
97 4.500913 4 C s 101 -4.145293 4 C s
130 -3.373283 5 O s 126 -2.494906 5 O s
Vector 91 Occ=0.000000D+00 E= 8.638059D-01
MO Center= 5.3D-01, 1.5D-02, 1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.764389 6 N s 188 -8.514431 7 N s
101 -4.401658 4 C s 97 -3.728534 4 C s
160 -3.169625 6 N px 161 -3.021821 6 N py
14 2.873393 1 C s 155 -2.804577 6 N s
184 2.428537 7 N s 226 1.848689 10 H s
Vector 92 Occ=0.000000D+00 E= 8.882654D-01
MO Center= 3.3D-01, -6.3D-01, 2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.023256 6 N s 97 -6.025699 4 C s
184 -4.528655 7 N s 156 -2.846072 6 N px
186 -2.828217 7 N py 130 2.737324 5 O s
159 -2.442047 6 N s 10 2.385212 1 C s
101 2.381357 4 C s 74 -2.108666 3 N py
Vector 93 Occ=0.000000D+00 E= 9.128964D-01
MO Center= 3.8D-01, -7.8D-01, -2.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.491463 6 N s 188 -14.819166 7 N s
101 -8.372583 4 C s 155 -6.947456 6 N s
14 6.860567 1 C s 184 5.931064 7 N s
190 -5.410073 7 N py 16 4.946562 1 C py
161 -3.348246 6 N py 186 3.291733 7 N py
Vector 94 Occ=0.000000D+00 E= 9.309122D-01
MO Center= -2.3D-02, -7.4D-03, -9.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.411217 7 N s 155 -7.382933 6 N s
98 5.075288 4 C px 11 -4.484602 1 C px
188 3.959842 7 N s 185 -3.792663 7 N px
39 3.768624 2 O s 10 -3.614059 1 C s
159 -3.104348 6 N s 97 2.857475 4 C s
Vector 95 Occ=0.000000D+00 E= 9.435662D-01
MO Center= -2.2D-01, -4.2D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.473830 7 N s 188 -12.682338 7 N s
159 11.356645 6 N s 14 8.594600 1 C s
101 -8.588567 4 C s 155 -8.572427 6 N s
10 -7.819178 1 C s 68 5.113222 3 N s
97 -4.315880 4 C s 161 -3.768627 6 N py
Vector 96 Occ=0.000000D+00 E= 9.876130D-01
MO Center= 8.7D-02, -1.3D-01, 4.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.125655 6 N s 188 -10.484036 7 N s
155 -9.388962 6 N s 10 8.093844 1 C s
43 -7.527995 2 O s 99 -7.297483 4 C py
130 5.856090 5 O s 68 -5.804319 3 N s
190 -5.160888 7 N py 184 4.985889 7 N s
Vector 97 Occ=0.000000D+00 E= 1.004744D+00
MO Center= -7.1D-02, -7.1D-02, -7.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.811259 1 C s 43 -3.776257 2 O s
101 3.576202 4 C s 39 3.419118 2 O s
188 2.813643 7 N s 14 -2.463417 1 C s
16 -2.079219 1 C py 205 -1.955127 8 H s
42 1.804859 2 O pz 68 -1.791719 3 N s
Vector 98 Occ=0.000000D+00 E= 1.021760D+00
MO Center= -4.3D-02, -5.0D-02, -9.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.502659 4 C py 97 -5.793274 4 C s
188 5.569236 7 N s 68 5.474084 3 N s
155 4.235514 6 N s 130 -4.102482 5 O s
14 -4.025961 1 C s 101 3.606476 4 C s
126 -3.473858 5 O s 16 -3.336312 1 C py
Vector 99 Occ=0.000000D+00 E= 1.052356D+00
MO Center= -5.0D-01, -3.4D-01, -1.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.997200 3 N px 155 4.333061 6 N s
72 3.863796 3 N s 97 -3.314813 4 C s
39 3.253479 2 O s 184 2.997672 7 N s
215 2.396186 9 H s 27 -2.301216 1 C dyy
68 2.282482 3 N s 10 -2.149359 1 C s
Vector 100 Occ=0.000000D+00 E= 1.081720D+00
MO Center= -1.3D-01, 1.0D+00, -2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.000955 4 C py 130 -5.503547 5 O s
68 5.017042 3 N s 159 4.479964 6 N s
69 4.318141 3 N px 101 -3.729129 4 C s
14 3.434678 1 C s 103 3.155284 4 C py
128 3.013121 5 O py 126 -2.881524 5 O s
Vector 101 Occ=0.000000D+00 E= 1.096914D+00
MO Center= -1.3D-01, 2.5D-01, -7.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.133118 4 C s 155 -5.962165 6 N s
184 5.828998 7 N s 43 -4.658544 2 O s
99 -4.225064 4 C py 188 3.499938 7 N s
11 -3.170440 1 C px 68 -3.177227 3 N s
101 2.634049 4 C s 72 -2.300876 3 N s
Vector 102 Occ=0.000000D+00 E= 1.107123D+00
MO Center= -1.1D-01, -3.3D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.895593 7 N s 188 7.117096 7 N s
159 -6.664713 6 N s 10 -6.171130 1 C s
156 4.734927 6 N px 11 -4.421836 1 C px
185 -3.716727 7 N px 99 -2.997870 4 C py
225 -2.720228 10 H s 155 -2.215121 6 N s
Vector 103 Occ=0.000000D+00 E= 1.114569D+00
MO Center= -2.1D-01, -9.7D-01, -3.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.935261 2 O s 101 -7.099018 4 C s
97 7.060696 4 C s 68 -6.505294 3 N s
14 6.461161 1 C s 16 5.951407 1 C py
188 -4.453921 7 N s 155 -4.380782 6 N s
39 -4.106650 2 O s 126 -3.616976 5 O s
Vector 104 Occ=0.000000D+00 E= 1.149574D+00
MO Center= -7.8D-01, -6.4D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.693743 7 N s 10 -6.920121 1 C s
159 -4.358213 6 N s 12 -3.795687 1 C py
39 -3.712173 2 O s 11 -3.581098 1 C px
72 3.462331 3 N s 14 -2.602568 1 C s
69 2.310828 3 N px 185 -1.985339 7 N px
Vector 105 Occ=0.000000D+00 E= 1.181705D+00
MO Center= -4.4D-01, 5.2D-01, -5.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.220141 2 O s 97 5.184584 4 C s
12 3.732359 1 C py 184 -2.947458 7 N s
68 -2.632200 3 N s 126 2.619393 5 O s
11 2.502298 1 C px 130 -2.481606 5 O s
10 -2.336260 1 C s 69 -2.257565 3 N px
Vector 106 Occ=0.000000D+00 E= 1.203444D+00
MO Center= -1.5D-01, 6.2D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.976018 7 N s 68 6.375957 3 N s
97 -5.788066 4 C s 11 4.213638 1 C px
99 3.334924 4 C py 155 2.569135 6 N s
10 2.515124 1 C s 159 2.349833 6 N s
126 -2.216605 5 O s 156 -1.984203 6 N px
Vector 107 Occ=0.000000D+00 E= 1.219390D+00
MO Center= -2.2D-01, 1.6D+00, 2.2D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.818070 3 N s 97 -2.367750 4 C s
11 2.146767 1 C px 39 1.810218 2 O s
126 -1.600514 5 O s 70 -1.564447 3 N py
129 -1.565408 5 O pz 10 -1.516823 1 C s
184 -1.513353 7 N s 155 1.500021 6 N s
Vector 108 Occ=0.000000D+00 E= 1.233303D+00
MO Center= -4.2D-02, -2.8D-02, 6.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.688489 1 C s 184 -5.500586 7 N s
68 -5.000630 3 N s 12 4.669680 1 C py
157 -3.031485 6 N py 156 2.555606 6 N px
126 -2.461609 5 O s 97 2.421410 4 C s
188 -2.299008 7 N s 29 -2.093823 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.249285D+00
MO Center= -1.7D-01, 6.8D-01, -7.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.513765 4 C s 188 5.621498 7 N s
126 -5.129220 5 O s 101 4.587183 4 C s
159 -4.239187 6 N s 14 -4.148326 1 C s
68 -3.298638 3 N s 39 3.079505 2 O s
12 2.661038 1 C py 103 -2.220300 4 C py
Vector 110 Occ=0.000000D+00 E= 1.264031D+00
MO Center= -1.9D-01, 2.6D-02, 7.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.370597 2 O s 68 -5.373501 3 N s
12 4.946198 1 C py 10 4.042069 1 C s
98 -3.582993 4 C px 126 -3.449381 5 O s
11 3.214496 1 C px 157 2.859239 6 N py
155 2.374054 6 N s 70 -2.278381 3 N py
Vector 111 Occ=0.000000D+00 E= 1.293087D+00
MO Center= -3.7D-01, 1.1D-01, 1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.402572 1 C s 184 8.147784 7 N s
97 -7.567097 4 C s 159 7.430979 6 N s
70 6.453229 3 N py 188 -6.243347 7 N s
11 -6.118812 1 C px 155 -5.549041 6 N s
72 -3.626033 3 N s 98 3.474607 4 C px
Vector 112 Occ=0.000000D+00 E= 1.294345D+00
MO Center= -8.0D-02, -1.2D-01, 7.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.311411 4 C s 39 -6.983455 2 O s
12 -6.142149 1 C py 11 -3.899039 1 C px
184 3.579021 7 N s 155 -3.244849 6 N s
41 -2.872288 2 O py 99 -2.809157 4 C py
188 2.775869 7 N s 157 -2.741081 6 N py
Vector 113 Occ=0.000000D+00 E= 1.351227D+00
MO Center= 2.7D-01, -8.9D-02, 3.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.521501 7 N s 126 8.299833 5 O s
159 8.319822 6 N s 10 7.104820 1 C s
12 -7.026533 1 C py 157 6.493015 6 N py
188 -6.351980 7 N s 39 -5.900609 2 O s
99 -5.783037 4 C py 97 -4.842476 4 C s
Vector 114 Occ=0.000000D+00 E= 1.368159D+00
MO Center= 7.7D-02, 1.3D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.185218 1 C s 68 -4.386471 3 N s
69 -3.524069 3 N px 97 -3.295064 4 C s
12 2.931592 1 C py 99 -2.756256 4 C py
126 2.709821 5 O s 155 -2.494863 6 N s
188 -2.335591 7 N s 216 -2.167442 9 H s
Vector 115 Occ=0.000000D+00 E= 1.398924D+00
MO Center= -4.8D-01, -1.3D+00, 2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.061837 4 C s 68 4.321443 3 N s
12 -3.846524 1 C py 99 2.916235 4 C py
206 -2.814334 8 H s 159 -2.592009 6 N s
156 -2.257356 6 N px 157 -2.265233 6 N py
188 2.178817 7 N s 155 2.155706 6 N s
Vector 116 Occ=0.000000D+00 E= 1.426331D+00
MO Center= 7.4D-02, -3.7D-01, 5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.401654 4 C s 10 8.544292 1 C s
159 -6.961591 6 N s 68 6.388655 3 N s
184 -5.775307 7 N s 99 5.145247 4 C py
101 5.071304 4 C s 130 -3.584364 5 O s
157 -3.448370 6 N py 126 -3.285447 5 O s
Vector 117 Occ=0.000000D+00 E= 1.443706D+00
MO Center= 6.5D-02, 7.1D-01, -6.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.899428 5 O s 99 10.474380 4 C py
10 7.137702 1 C s 155 7.050572 6 N s
130 -4.880548 5 O s 159 4.679384 6 N s
98 -4.470027 4 C px 97 4.053175 4 C s
69 3.977633 3 N px 128 3.094474 5 O py
Vector 118 Occ=0.000000D+00 E= 1.465913D+00
MO Center= -8.2D-01, 1.9D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.549875 5 O s 99 7.157581 4 C py
216 -4.817070 9 H s 68 3.860846 3 N s
156 -3.782867 6 N px 159 3.666180 6 N s
97 -3.436437 4 C s 72 3.332712 3 N s
160 -3.018253 6 N px 226 2.932951 10 H s
Vector 119 Occ=0.000000D+00 E= 1.487193D+00
MO Center= -6.4D-02, 1.4D-01, -7.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.929884 1 C s 155 -4.695922 6 N s
39 4.298225 2 O s 188 -3.439610 7 N s
98 3.336542 4 C px 6 -3.242828 1 C s
24 -2.872241 1 C dxx 14 2.769226 1 C s
27 -2.746107 1 C dyy 68 2.578285 3 N s
Vector 120 Occ=0.000000D+00 E= 1.525931D+00
MO Center= 1.6D-01, 5.1D-01, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.398405 4 C s 184 6.919411 7 N s
126 6.468522 5 O s 99 -4.654472 4 C py
93 -4.623103 4 C s 157 4.263834 6 N py
159 -4.137652 6 N s 72 -4.111677 3 N s
114 -4.022357 4 C dyy 101 3.924225 4 C s
Vector 121 Occ=0.000000D+00 E= 1.545245D+00
MO Center= -1.9D-01, -2.1D-01, -3.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.635036 4 C s 10 6.980586 1 C s
68 -6.970853 3 N s 69 -5.468096 3 N px
99 -5.237886 4 C py 70 -5.120005 3 N py
156 4.903886 6 N px 24 -3.910062 1 C dxx
155 -3.782972 6 N s 39 3.683709 2 O s
Vector 122 Occ=0.000000D+00 E= 1.554021D+00
MO Center= -8.3D-02, 7.2D-01, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.504643 4 C s 10 10.905133 1 C s
72 -9.068574 3 N s 68 -8.011023 3 N s
99 -5.156279 4 C py 101 4.990379 4 C s
93 -4.810207 4 C s 126 4.741638 5 O s
159 -4.411248 6 N s 111 -4.222340 4 C dxx
Vector 123 Occ=0.000000D+00 E= 1.578270D+00
MO Center= 3.0D-01, 2.6D-01, 3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.723606 4 C s 99 -7.868325 4 C py
126 7.677228 5 O s 159 -7.153782 6 N s
155 -7.107720 6 N s 188 6.947284 7 N s
156 6.887486 6 N px 10 -5.641353 1 C s
225 -5.411130 10 H s 68 -5.126373 3 N s
Vector 124 Occ=0.000000D+00 E= 1.621022D+00
MO Center= -3.0D-01, -1.0D-01, 7.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.804316 1 C s 68 -2.347744 3 N s
155 2.030827 6 N s 73 -2.004272 3 N px
84 -1.693556 3 N dxz 43 -1.564378 2 O s
156 -1.458984 6 N px 216 -1.446306 9 H s
11 -1.379947 1 C px 200 1.275946 7 N dxz
Vector 125 Occ=0.000000D+00 E= 1.633339D+00
MO Center= 2.9D-02, 4.6D-02, 4.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.832771 6 N s 68 -4.872017 3 N s
156 -4.779832 6 N px 69 -4.230387 3 N px
98 -3.313188 4 C px 215 -2.949502 9 H s
184 2.644879 7 N s 10 2.195809 1 C s
64 2.195419 3 N s 151 -2.024719 6 N s
Vector 126 Occ=0.000000D+00 E= 1.635420D+00
MO Center= 1.5D-01, 1.3D-03, 4.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.244802 2 O s 70 -2.353297 3 N py
10 2.260533 1 C s 184 -2.028372 7 N s
24 -2.000093 1 C dxx 97 1.841615 4 C s
156 1.847544 6 N px 6 -1.829529 1 C s
14 1.682614 1 C s 69 -1.662302 3 N px
Vector 127 Occ=0.000000D+00 E= 1.725760D+00
MO Center= 5.3D-01, 7.9D-02, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.939874 1 C s 68 -1.930977 3 N s
202 1.573554 7 N dyz 184 -1.512963 7 N s
173 1.491182 6 N dyz 101 1.299900 4 C s
187 1.185464 7 N pz 171 1.148080 6 N dxz
12 1.106125 1 C py 69 -1.040769 3 N px
Vector 128 Occ=0.000000D+00 E= 1.732956D+00
MO Center= -1.3D-01, 1.2D+00, 3.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.123350 3 N s 12 -5.109926 1 C py
184 4.957370 7 N s 69 4.527790 3 N px
10 -4.169117 1 C s 155 3.259230 6 N s
72 2.937445 3 N s 156 -2.940790 6 N px
215 2.289027 9 H s 188 2.029509 7 N s
Vector 129 Occ=0.000000D+00 E= 1.822479D+00
MO Center= 3.2D-01, 2.3D-01, 2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.347589 3 N s 97 -7.057041 4 C s
184 4.538937 7 N s 10 -4.424853 1 C s
155 3.426414 6 N s 69 2.659908 3 N px
157 2.641375 6 N py 98 -2.505955 4 C px
6 -2.354559 1 C s 185 -2.259639 7 N px
Vector 130 Occ=0.000000D+00 E= 1.852263D+00
MO Center= -3.4D-01, -7.5D-01, -2.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.810981 1 C s 188 -1.998773 7 N s
155 -1.923291 6 N s 12 1.396036 1 C py
159 1.377488 6 N s 55 -1.207859 2 O dxz
185 1.189650 7 N px 186 1.096409 7 N py
113 0.982757 4 C dxz 72 -0.974642 3 N s
Vector 131 Occ=0.000000D+00 E= 1.871333D+00
MO Center= -2.2D-01, 1.3D-01, -2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.262931 7 N s 10 -6.691000 1 C s
14 -5.465592 1 C s 101 5.406239 4 C s
159 -5.021784 6 N s 11 -4.738740 1 C px
188 4.102825 7 N s 70 3.908195 3 N py
185 -3.542122 7 N px 68 3.416830 3 N s
Vector 132 Occ=0.000000D+00 E= 1.925669D+00
MO Center= 4.6D-01, -4.8D-01, 4.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.394432 7 N s 155 -9.275363 6 N s
186 6.019009 7 N py 10 -5.600302 1 C s
157 5.115894 6 N py 159 4.752831 6 N s
188 -4.675076 7 N s 12 -4.277907 1 C py
185 -3.739019 7 N px 180 -3.441320 7 N s
Vector 133 Occ=0.000000D+00 E= 1.950220D+00
MO Center= 4.1D-02, 2.2D-01, -1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.262741 3 N s 184 3.894021 7 N s
155 3.454140 6 N s 27 -2.887355 1 C dyy
39 2.797171 2 O s 215 -2.783976 9 H s
87 -2.457258 3 N dzz 72 -2.174532 3 N s
12 -2.129330 1 C py 24 -2.043876 1 C dxx
Vector 134 Occ=0.000000D+00 E= 1.987934D+00
MO Center= 4.3D-02, -8.8D-02, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.478591 6 N s 159 -5.979870 6 N s
188 3.604917 7 N s 68 2.873850 3 N s
101 2.068495 4 C s 10 -2.047312 1 C s
174 -1.885911 6 N dzz 225 -1.880152 10 H s
12 -1.686440 1 C py 184 1.662996 7 N s
Vector 135 Occ=0.000000D+00 E= 2.014178D+00
MO Center= 1.2D-01, -1.2D-02, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.437939 7 N s 155 -6.923174 6 N s
11 -5.572775 1 C px 68 -5.138715 3 N s
185 -4.446967 7 N px 98 3.314895 4 C px
188 3.207685 7 N s 156 3.077369 6 N px
159 -2.231643 6 N s 112 -2.176134 4 C dxy
Vector 136 Occ=0.000000D+00 E= 2.025882D+00
MO Center= 1.0D-01, -9.6D-02, -4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.413413 6 N s 184 -8.191291 7 N s
68 -7.910234 3 N s 159 -7.156217 6 N s
188 4.035776 7 N s 101 3.068164 4 C s
14 -2.807731 1 C s 72 2.716504 3 N s
160 2.514449 6 N px 12 2.327613 1 C py
Vector 137 Occ=0.000000D+00 E= 2.038592D+00
MO Center= 1.3D-02, -5.4D-01, 1.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.594675 6 N s 155 8.247029 6 N s
68 -6.743451 3 N s 188 4.827638 7 N s
97 3.885491 4 C s 225 -3.250049 10 H s
160 2.888126 6 N px 161 2.891232 6 N py
101 2.843696 4 C s 72 2.646870 3 N s
Vector 138 Occ=0.000000D+00 E= 2.134342D+00
MO Center= 4.2D-02, 2.7D-01, -7.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.456809 7 N s 215 5.087684 9 H s
225 4.853846 10 H s 114 4.673806 4 C dyy
82 -3.747495 3 N dxx 126 -3.616616 5 O s
10 -3.507839 1 C s 159 3.134889 6 N s
39 -3.091275 2 O s 155 -3.066293 6 N s
Vector 139 Occ=0.000000D+00 E= 2.149021D+00
MO Center= 3.7D-01, 2.0D-01, 3.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.097374 7 N s 159 -5.521047 6 N s
114 -4.074951 4 C dyy 68 3.516671 3 N s
186 -3.250825 7 N py 10 -3.023304 1 C s
190 2.699000 7 N py 43 2.598116 2 O s
99 2.601194 4 C py 172 2.432450 6 N dyy
Vector 140 Occ=0.000000D+00 E= 2.202002D+00
MO Center= -1.1D-01, -1.7D-01, -8.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.432134 7 N s 184 6.195440 7 N s
39 4.375666 2 O s 68 -4.190145 3 N s
205 -3.581539 8 H s 25 2.686905 1 C dxy
159 2.569175 6 N s 64 2.333665 3 N s
42 2.100865 2 O pz 10 1.965189 1 C s
Vector 141 Occ=0.000000D+00 E= 2.218620D+00
MO Center= 1.6D-01, -2.0D-01, 2.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.663600 7 N s 188 -8.610319 7 N s
159 5.332432 6 N s 155 -5.295484 6 N s
68 -4.578725 3 N s 101 -3.887265 4 C s
14 3.747370 1 C s 39 -3.499971 2 O s
25 3.146533 1 C dxy 180 -2.767129 7 N s
Vector 142 Occ=0.000000D+00 E= 2.252034D+00
MO Center= -1.9D-01, -5.4D-01, -1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.642209 2 O s 205 -3.998942 8 H s
184 2.497651 7 N s 188 -2.494852 7 N s
42 1.942921 2 O pz 12 1.838143 1 C py
201 -1.624841 7 N dyy 115 -1.442839 4 C dyz
213 1.400617 8 H pz 24 1.328697 1 C dxx
Vector 143 Occ=0.000000D+00 E= 2.285284D+00
MO Center= 8.1D-02, -3.9D-01, -3.3D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 4.047645 8 H s 184 3.914791 7 N s
188 -3.519588 7 N s 14 3.154695 1 C s
155 3.118441 6 N s 10 -2.975353 1 C s
43 2.749386 2 O s 39 -2.158290 2 O s
12 2.077315 1 C py 42 -2.060266 2 O pz
Vector 144 Occ=0.000000D+00 E= 2.305056D+00
MO Center= -1.8D-01, -4.4D-01, -7.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.847067 6 N s 215 3.843527 9 H s
188 3.183719 7 N s 27 3.152443 1 C dyy
159 -3.135959 6 N s 184 -2.943446 7 N s
25 2.769316 1 C dxy 199 2.449970 7 N dxy
24 -2.173001 1 C dxx 69 2.070463 3 N px
Vector 145 Occ=0.000000D+00 E= 2.376034D+00
MO Center= 8.7D-02, 8.2D-02, 4.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.443936 6 N s 39 -5.225832 2 O s
188 -5.095838 7 N s 215 4.343506 9 H s
155 -4.291843 6 N s 225 -4.171132 10 H s
72 -3.673921 3 N s 169 3.441665 6 N dxx
184 3.431670 7 N s 112 3.344484 4 C dxy
Vector 146 Occ=0.000000D+00 E= 2.470570D+00
MO Center= -1.9D-01, -9.1D-01, 8.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.887472 2 O s 12 5.602486 1 C py
225 -5.103001 10 H s 41 3.583337 2 O py
156 3.463511 6 N px 11 2.829998 1 C px
169 2.512794 6 N dxx 6 -2.165327 1 C s
27 -2.047700 1 C dyy 184 -2.039354 7 N s
Vector 147 Occ=0.000000D+00 E= 2.610339D+00
MO Center= -3.8D-01, -8.9D-01, -3.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.596759 2 O s 25 -4.127135 1 C dxy
99 2.466115 4 C py 159 2.316682 6 N s
24 -2.262003 1 C dxx 126 -2.271292 5 O s
188 -2.202423 7 N s 12 2.106508 1 C py
205 -1.789433 8 H s 10 1.675294 1 C s
Vector 148 Occ=0.000000D+00 E= 2.666016D+00
MO Center= -6.4D-02, 1.1D+00, -5.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.120749 4 C dxy 159 -3.211617 6 N s
188 3.178353 7 N s 101 3.009490 4 C s
14 -2.757792 1 C s 25 2.440387 1 C dxy
39 -2.350481 2 O s 155 2.246768 6 N s
126 2.020031 5 O s 16 -1.934407 1 C py
Vector 149 Occ=0.000000D+00 E= 2.704823D+00
MO Center= -3.4D-01, 1.2D+00, -4.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.158173 5 O s 99 -6.110306 4 C py
128 -5.334039 5 O py 39 -4.359628 2 O s
93 -4.044115 4 C s 184 3.930662 7 N s
12 -3.869601 1 C py 114 -3.831577 4 C dyy
155 -3.846308 6 N s 97 -2.920249 4 C s
Vector 150 Occ=0.000000D+00 E= 2.765225D+00
MO Center= -5.4D-01, -1.0D+00, 1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.632689 5 O s 184 3.825238 7 N s
99 -3.516575 4 C py 128 -2.973563 5 O py
12 -2.744450 1 C py 10 -2.632929 1 C s
97 -2.322559 4 C s 93 -2.287371 4 C s
205 -1.874125 8 H s 157 1.841002 6 N py
Vector 151 Occ=0.000000D+00 E= 2.900072D+00
MO Center= -1.5D-01, 3.8D-01, -2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.771387 3 N px 215 1.550190 9 H s
96 1.456030 4 C pz 10 -1.321108 1 C s
99 1.129526 4 C py 9 1.115812 1 C pz
126 -1.086167 5 O s 97 -1.067500 4 C s
92 -1.020975 4 C pz 184 0.819938 7 N s
Vector 152 Occ=0.000000D+00 E= 2.949001D+00
MO Center= -2.4D-01, -1.6D-01, -4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.504965 6 N s 9 1.433149 1 C pz
126 -1.436462 5 O s 39 1.373881 2 O s
188 1.341826 7 N s 96 -1.222809 4 C pz
12 1.053312 1 C py 156 1.025050 6 N px
5 -0.960968 1 C pz 206 -0.912281 8 H s
Vector 153 Occ=0.000000D+00 E= 3.052218D+00
MO Center= -3.5D-01, 3.4D-01, -3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.362649 9 H s 225 -4.156445 10 H s
69 3.985919 3 N px 156 3.568935 6 N px
159 -3.333071 6 N s 184 2.822562 7 N s
188 2.561967 7 N s 72 1.800601 3 N s
101 1.763098 4 C s 39 1.746299 2 O s
Vector 154 Occ=0.000000D+00 E= 3.182992D+00
MO Center= -2.0D-01, 1.7D-02, -7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.794657 2 O s 126 5.322053 5 O s
184 -4.034679 7 N s 43 -3.447580 2 O s
10 2.797725 1 C s 159 2.237703 6 N s
130 -2.055332 5 O s 114 -1.853395 4 C dyy
225 1.684196 10 H s 58 -1.604017 2 O dzz
Vector 155 Occ=0.000000D+00 E= 3.218531D+00
MO Center= -2.4D-01, 1.8D+00, -3.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.831969 5 O s 99 -4.746418 4 C py
184 4.208436 7 N s 155 -4.079463 6 N s
39 -3.388941 2 O s 143 -2.730033 5 O dyy
145 -2.720684 5 O dzz 140 -2.601838 5 O dxx
122 -2.394641 5 O s 157 2.265720 6 N py
Vector 156 Occ=0.000000D+00 E= 3.258638D+00
MO Center= -4.5D-01, -1.1D+00, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.965130 2 O s 126 -3.168007 5 O s
43 -2.953853 2 O s 12 2.769452 1 C py
114 2.431664 4 C dyy 58 -2.300368 2 O dzz
69 -2.283923 3 N px 101 2.182334 4 C s
53 -2.101754 2 O dxx 56 -2.031994 2 O dyy
Vector 157 Occ=0.000000D+00 E= 3.276211D+00
MO Center= -1.3D-01, -1.6D-01, -3.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.157117 5 O s 184 2.060265 7 N s
20 -1.439833 1 C dxz 99 -1.429383 4 C py
155 -1.396212 6 N s 157 1.355178 6 N py
68 -1.121630 3 N s 39 -1.101883 2 O s
107 0.980491 4 C dxz 26 0.940860 1 C dxz
Vector 158 Occ=0.000000D+00 E= 3.323105D+00
MO Center= -1.3D-01, 5.8D-01, -4.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.126770 7 N s 107 -1.408115 4 C dxz
39 -1.396122 2 O s 72 -1.298799 3 N s
126 1.236881 5 O s 11 -1.191316 1 C px
97 -1.155139 4 C s 113 1.053391 4 C dxz
43 1.029269 2 O s 10 -0.956576 1 C s
Vector 159 Occ=0.000000D+00 E= 3.361426D+00
MO Center= -2.4D-01, 1.1D-01, -1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.383984 1 C s 184 -2.223159 7 N s
126 -1.688660 5 O s 68 -1.508997 3 N s
99 1.468805 4 C py 12 1.208158 1 C py
109 -1.164247 4 C dyz 25 -0.966306 1 C dxy
215 0.957868 9 H s 159 0.840707 6 N s
Vector 160 Occ=0.000000D+00 E= 3.394289D+00
MO Center= -2.5D-01, 5.3D-01, -3.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.156071 4 C s 68 -4.409429 3 N s
99 -2.708446 4 C py 155 -2.652802 6 N s
11 -1.521193 1 C px 116 -1.368014 4 C dzz
184 1.363215 7 N s 159 -1.328114 6 N s
43 -1.294588 2 O s 69 -1.294539 3 N px
Vector 161 Occ=0.000000D+00 E= 3.442459D+00
MO Center= -9.3D-02, -1.3D-01, -2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.080672 7 N s 155 -5.454120 6 N s
126 3.875133 5 O s 99 -3.478452 4 C py
11 -2.992489 1 C px 98 2.383372 4 C px
10 -2.071114 1 C s 25 -2.018900 1 C dxy
68 -1.990820 3 N s 97 1.865456 4 C s
Vector 162 Occ=0.000000D+00 E= 3.453595D+00
MO Center= -1.8D-01, 3.5D-01, -4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.998940 1 C s 12 2.716135 1 C py
68 -2.342572 3 N s 225 -2.338173 10 H s
156 2.267469 6 N px 69 -1.569521 3 N px
155 -1.419442 6 N s 112 -1.334178 4 C dxy
205 1.269056 8 H s 97 1.182498 4 C s
Vector 163 Occ=0.000000D+00 E= 3.495969D+00
MO Center= -1.6D-01, -5.2D-01, 9.9D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.216134 2 O s 22 1.535100 1 C dyz
10 -1.502077 1 C s 28 -1.473031 1 C dyz
68 1.260576 3 N s 43 -1.008181 2 O s
225 0.973857 10 H s 188 0.948108 7 N s
24 -0.845144 1 C dxx 97 -0.778951 4 C s
Vector 164 Occ=0.000000D+00 E= 3.524854D+00
MO Center= -1.3D-01, 6.0D-01, -3.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.209560 3 N s 97 -2.724225 4 C s
69 2.496492 3 N px 112 -2.496392 4 C dxy
98 2.164400 4 C px 94 2.108303 4 C px
70 2.031953 3 N py 99 2.009479 4 C py
72 1.766770 3 N s 27 -1.487414 1 C dyy
Vector 165 Occ=0.000000D+00 E= 3.550425D+00
MO Center= -2.0D-02, -3.5D-02, -2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.985132 1 C s 68 -3.819414 3 N s
72 -3.733316 3 N s 69 -3.405157 3 N px
155 -2.828318 6 N s 159 2.696928 6 N s
215 -2.636142 9 H s 126 2.277870 5 O s
99 -2.089607 4 C py 112 1.970764 4 C dxy
Vector 166 Occ=0.000000D+00 E= 3.573720D+00
MO Center= -2.4D-01, 2.6D-01, -2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.300024 4 C s 155 -3.145564 6 N s
10 -3.052280 1 C s 70 -2.692558 3 N py
188 2.352456 7 N s 68 2.195084 3 N s
12 -1.991395 1 C py 99 -1.865660 4 C py
126 1.717342 5 O s 8 -1.700608 1 C py
Vector 167 Occ=0.000000D+00 E= 3.646838D+00
MO Center= 1.1D-01, -4.1D-01, 8.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.606742 2 O s 184 -3.294603 7 N s
10 -2.313884 1 C s 155 1.918336 6 N s
7 1.894218 1 C px 11 1.840149 1 C px
185 1.725374 7 N px 8 1.675787 1 C py
41 1.612867 2 O py 27 -1.374593 1 C dyy
Vector 168 Occ=0.000000D+00 E= 3.676229D+00
MO Center= -1.6D-01, -4.4D-02, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.826337 5 O s 184 4.720668 7 N s
188 3.563431 7 N s 10 -3.425900 1 C s
159 -3.227277 6 N s 155 -2.971823 6 N s
39 -2.784478 2 O s 68 -2.534090 3 N s
99 -2.434511 4 C py 95 -2.182892 4 C py
Vector 169 Occ=0.000000D+00 E= 3.707511D+00
MO Center= 5.9D-01, 1.3D-01, 1.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.878240 7 N s 39 2.752234 2 O s
155 1.866163 6 N s 97 -1.515623 4 C s
156 -1.471378 6 N px 8 1.449110 1 C py
185 1.258942 7 N px 25 -1.201060 1 C dxy
159 1.130324 6 N s 112 1.074848 4 C dxy
Vector 170 Occ=0.000000D+00 E= 3.761840D+00
MO Center= -2.7D-01, -2.5D-01, 4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.210953 4 C s 126 2.120610 5 O s
10 1.944424 1 C s 68 -1.905111 3 N s
99 -1.905546 4 C py 155 -1.654780 6 N s
156 1.366020 6 N px 95 -1.193858 4 C py
128 -1.158356 5 O py 69 -1.080552 3 N px
Vector 171 Occ=0.000000D+00 E= 3.790700D+00
MO Center= -7.0D-01, -1.9D+00, 3.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.802909 6 N s 184 -2.109112 7 N s
126 -2.065479 5 O s 188 -1.684169 7 N s
155 1.606637 6 N s 99 1.378274 4 C py
97 -1.276392 4 C s 12 1.193806 1 C py
25 -1.140965 1 C dxy 10 1.121711 1 C s
Vector 172 Occ=0.000000D+00 E= 3.878338D+00
MO Center= -3.6D-01, -7.8D-03, -5.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.875240 3 N s 99 4.063035 4 C py
155 3.486961 6 N s 126 -3.461948 5 O s
69 3.281289 3 N px 97 -2.878353 4 C s
72 2.680475 3 N s 10 -2.347831 1 C s
12 -2.111894 1 C py 156 -1.842376 6 N px
Vector 173 Occ=0.000000D+00 E= 3.907090D+00
MO Center= 3.6D-01, 7.4D-01, -4.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.481167 4 C s 184 2.814533 7 N s
188 1.736798 7 N s 226 -1.732904 10 H s
111 -1.684293 4 C dxx 93 -1.661042 4 C s
112 -1.668652 4 C dxy 157 1.660258 6 N py
114 1.391395 4 C dyy 160 1.370978 6 N px
Vector 174 Occ=0.000000D+00 E= 3.956818D+00
MO Center= -6.1D-01, -2.2D+00, 4.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.373844 5 O s 97 -1.366123 4 C s
39 1.295097 2 O s 99 0.992941 4 C py
10 -0.981760 1 C s 159 0.957697 6 N s
155 0.927745 6 N s 101 -0.919669 4 C s
209 -0.882996 8 H py 12 0.783288 1 C py
Vector 175 Occ=0.000000D+00 E= 3.960952D+00
MO Center= 9.6D-01, 1.4D-02, 4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.233294 7 N s 97 1.412383 4 C s
159 -1.356990 6 N s 156 1.259340 6 N px
126 1.237153 5 O s 99 -1.124795 4 C py
183 -1.124365 7 N pz 225 -1.093870 10 H s
155 -1.085023 6 N s 68 -1.038688 3 N s
Vector 176 Occ=0.000000D+00 E= 4.050360D+00
MO Center= -8.8D-02, 1.5D-01, -3.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.290590 3 N s 39 -1.810733 2 O s
25 1.688527 1 C dxy 216 1.543439 9 H s
12 -1.448835 1 C py 69 1.426130 3 N px
99 1.336267 4 C py 73 1.288333 3 N px
226 -1.290499 10 H s 70 -1.194920 3 N py
Vector 177 Occ=0.000000D+00 E= 4.088159D+00
MO Center= -1.6D-01, -5.8D-02, 1.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.953813 1 C s 72 -1.270631 3 N s
25 1.181220 1 C dxy 159 1.133794 6 N s
98 -1.093429 4 C px 69 -1.051154 3 N px
67 -1.003464 3 N pz 70 -1.001173 3 N py
157 0.982315 6 N py 215 -0.935935 9 H s
Vector 178 Occ=0.000000D+00 E= 4.109408D+00
MO Center= 7.5D-01, 2.8D-01, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.747262 6 N py 68 -1.558887 3 N s
155 -1.532320 6 N s 97 1.418917 4 C s
25 1.353194 1 C dxy 10 1.280598 1 C s
99 -1.253830 4 C py 27 1.026632 1 C dyy
69 -1.000874 3 N px 226 -0.986549 10 H s
Vector 179 Occ=0.000000D+00 E= 4.130879D+00
MO Center= -2.2D-01, 1.6D-01, -2.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.724745 3 N s 159 2.531364 6 N s
97 -2.371952 4 C s 126 -2.283319 5 O s
99 2.175856 4 C py 155 2.172345 6 N s
98 -2.058256 4 C px 72 1.772402 3 N s
156 -1.767398 6 N px 12 -1.749987 1 C py
Vector 180 Occ=0.000000D+00 E= 4.189014D+00
MO Center= -1.5D-01, -1.4D+00, 2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.987269 3 N s 10 -1.538962 1 C s
25 1.522104 1 C dxy 155 -1.381682 6 N s
206 -1.236040 8 H s 70 -1.204446 3 N py
226 -1.197712 10 H s 93 0.998506 4 C s
215 0.919007 9 H s 12 -0.910697 1 C py
Vector 181 Occ=0.000000D+00 E= 4.204837D+00
MO Center= -2.0D-01, -4.2D-02, -9.0D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.437329 3 N s 155 3.097300 6 N s
184 2.592937 7 N s 69 2.022989 3 N px
12 -1.901688 1 C py 111 -1.755582 4 C dxx
156 -1.692992 6 N px 27 -1.666302 1 C dyy
93 -1.655567 4 C s 98 -1.639789 4 C px
Vector 182 Occ=0.000000D+00 E= 4.265979D+00
MO Center= -5.7D-01, -2.6D-01, -5.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.797838 4 C py 155 2.572378 6 N s
68 2.469279 3 N s 114 -2.283050 4 C dyy
70 2.057187 3 N py 97 -1.639643 4 C s
156 -1.623105 6 N px 10 1.583746 1 C s
95 1.546018 4 C py 83 1.526862 3 N dxy
Vector 183 Occ=0.000000D+00 E= 4.308808D+00
MO Center= 5.0D-01, 5.3D-01, 6.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.989042 4 C s 68 4.583834 3 N s
69 3.210989 3 N px 156 -3.144167 6 N px
114 -2.499826 4 C dyy 155 2.493821 6 N s
99 2.360491 4 C py 10 -1.964381 1 C s
112 1.643183 4 C dxy 184 1.632203 7 N s
Vector 184 Occ=0.000000D+00 E= 4.880015D+00
MO Center= 2.4D-01, 4.2D-02, 2.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.368708 7 N s 80 1.204052 3 N dyz
97 1.005581 4 C s 167 0.991083 6 N dyz
11 -0.985887 1 C px 173 -0.854160 6 N dyz
185 -0.836599 7 N px 86 -0.815432 3 N dyz
7 -0.806510 1 C px 155 -0.724833 6 N s
Vector 185 Occ=0.000000D+00 E= 4.898996D+00
MO Center= 7.8D-01, -5.1D-01, 5.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.188809 7 N s 6 3.004070 1 C s
24 2.400620 1 C dxx 27 2.012903 1 C dyy
181 1.822536 7 N px 185 1.751575 7 N px
10 -1.614573 1 C s 7 1.523841 1 C px
198 -1.514720 7 N dxx 39 -1.493443 2 O s
Vector 186 Occ=0.000000D+00 E= 4.908412D+00
MO Center= 1.1D+00, 9.5D-02, 7.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.244955 6 N dxz 194 0.955814 7 N dxz
171 -0.935705 6 N dxz 167 -0.926414 6 N dyz
196 0.692412 7 N dyz 200 -0.621079 7 N dxz
173 0.598761 6 N dyz 93 0.545924 4 C s
73 0.527006 3 N px 26 -0.480458 1 C dxz
Vector 187 Occ=0.000000D+00 E= 4.951163D+00
MO Center= 3.9D-01, -3.8D-01, 2.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.544444 1 C s 97 -1.675071 4 C s
184 -1.514352 7 N s 6 -1.323684 1 C s
155 1.314942 6 N s 196 1.259175 7 N dyz
93 1.181929 4 C s 83 -1.087078 3 N dxy
66 -1.066139 3 N py 202 -1.037097 7 N dyz
Vector 188 Occ=0.000000D+00 E= 4.964516D+00
MO Center= 5.5D-01, -3.2D-01, 2.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.619995 1 C s 97 -1.855914 4 C s
155 1.713039 6 N s 184 -1.625485 7 N s
6 -1.025633 1 C s 194 0.999055 7 N dxz
93 0.993012 4 C s 66 -0.966364 3 N py
196 -0.900466 7 N dyz 95 -0.838133 4 C py
Vector 189 Occ=0.000000D+00 E= 5.014425D+00
MO Center= 2.1D-01, 3.8D-01, 1.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.532122 6 N s 97 -1.505481 4 C s
68 1.442046 3 N s 184 -1.231711 7 N s
70 1.180108 3 N py 157 -1.167901 6 N py
80 1.151537 3 N dyz 167 -1.155773 6 N dyz
86 -1.056598 3 N dyz 173 1.002278 6 N dyz
Vector 190 Occ=0.000000D+00 E= 5.060260D+00
MO Center= -5.4D-01, 9.3D-02, -2.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.708616 7 N s 68 2.641985 3 N s
10 -1.702337 1 C s 69 1.641137 3 N px
78 1.385949 3 N dxz 84 -1.327244 3 N dxz
12 -1.174616 1 C py 185 -0.829942 7 N px
87 -0.797266 3 N dzz 114 -0.738512 4 C dyy
Vector 191 Occ=0.000000D+00 E= 5.075904D+00
MO Center= 3.2D-01, 8.8D-02, 1.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.780152 7 N s 68 2.115588 3 N s
97 -1.993729 4 C s 157 1.619720 6 N py
10 -1.521133 1 C s 188 -1.317513 7 N s
186 1.158034 7 N py 225 -1.153111 10 H s
126 1.112294 5 O s 159 1.113106 6 N s
Vector 192 Occ=0.000000D+00 E= 5.088952D+00
MO Center= 4.2D-01, 1.7D-01, 2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.094077 7 N s 159 -1.776638 6 N s
157 -1.575849 6 N py 184 -1.525551 7 N s
155 1.467994 6 N s 186 -1.376452 7 N py
68 -1.066739 3 N s 126 -1.012897 5 O s
97 0.982016 4 C s 165 0.961132 6 N dxz
Vector 193 Occ=0.000000D+00 E= 5.113281D+00
MO Center= -5.6D-02, 2.9D-01, 3.7D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.171084 1 C s 184 -2.091528 7 N s
155 -2.005668 6 N s 215 1.988565 9 H s
188 -1.357850 7 N s 65 1.303794 3 N px
159 1.302194 6 N s 97 1.212268 4 C s
69 1.177424 3 N px 84 -1.143556 3 N dxz
Vector 194 Occ=0.000000D+00 E= 5.118347D+00
MO Center= -5.8D-01, -9.5D-01, -8.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.576476 3 N s 97 -1.863299 4 C s
12 -1.419475 1 C py 69 1.236617 3 N px
6 -1.081443 1 C s 64 -1.073920 3 N s
24 -1.020850 1 C dxx 99 0.988223 4 C py
36 0.958292 2 O px 87 -0.961483 3 N dzz
Vector 195 Occ=0.000000D+00 E= 5.140061D+00
MO Center= 6.3D-01, 2.7D-01, 4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.613284 6 N s 170 -2.096147 6 N dxy
157 1.787421 6 N py 68 -1.704012 3 N s
126 1.588767 5 O s 98 -1.451060 4 C px
14 -1.425369 1 C s 93 -1.394821 4 C s
156 -1.351788 6 N px 101 1.235469 4 C s
Vector 196 Occ=0.000000D+00 E= 5.207582D+00
MO Center= -3.4D-01, 2.1D+00, -5.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.492875 5 O pz 121 -1.206735 5 O pz
129 -0.875213 5 O pz 97 0.714067 4 C s
10 0.666989 1 C s 101 0.544276 4 C s
184 -0.530811 7 N s 84 -0.506767 3 N dxz
133 0.504494 5 O pz 171 0.492296 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.233605D+00
MO Center= -2.9D-01, 1.7D-01, -4.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.819000 7 N s 83 -2.744186 3 N dxy
99 -2.130508 4 C py 126 1.864836 5 O s
170 -1.685963 6 N dxy 77 1.558748 3 N dxy
12 -1.524551 1 C py 157 1.325998 6 N py
199 -1.319093 7 N dxy 155 -1.228062 6 N s
Vector 198 Occ=0.000000D+00 E= 5.276211D+00
MO Center= 8.3D-01, -1.4D-01, 5.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.845828 6 N s 184 -5.856579 7 N s
159 -2.731851 6 N s 186 -2.541595 7 N py
39 2.121857 2 O s 12 2.088714 1 C py
188 1.812230 7 N s 199 1.765184 7 N dxy
190 1.404043 7 N py 11 1.357130 1 C px
Vector 199 Occ=0.000000D+00 E= 5.302841D+00
MO Center= 9.3D-01, 1.8D-01, 7.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.448573 6 N s 184 -2.177552 7 N s
99 1.977349 4 C py 186 -1.480468 7 N py
101 1.472546 4 C s 156 -1.320272 6 N px
130 -1.237840 5 O s 170 -1.162891 6 N dxy
188 1.133406 7 N s 14 -1.079274 1 C s
Vector 200 Occ=0.000000D+00 E= 5.363962D+00
MO Center= -4.2D-01, -6.8D-01, -5.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.741180 7 N s 188 2.919468 7 N s
159 -2.757547 6 N s 101 2.524783 4 C s
11 -2.379831 1 C px 97 2.333735 4 C s
14 -2.050477 1 C s 185 -1.832059 7 N px
93 -1.692887 4 C s 83 1.567140 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.388863D+00
MO Center= -3.8D-01, 1.1D+00, -4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.934150 1 C s 188 -1.873487 7 N s
159 1.318115 6 N s 6 -1.306720 1 C s
24 -1.250724 1 C dxx 14 1.123496 1 C s
216 -1.102298 9 H s 68 1.053546 3 N s
85 1.054071 3 N dyy 123 -1.051470 5 O px
Vector 202 Occ=0.000000D+00 E= 5.596673D+00
MO Center= 7.9D-01, -4.2D-01, 5.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.978136 7 N s 159 3.486510 6 N s
188 -3.283066 7 N s 155 -3.242467 6 N s
25 2.507395 1 C dxy 97 -2.458950 4 C s
101 -2.353892 4 C s 180 -1.849588 7 N s
14 1.637069 1 C s 225 1.543347 10 H s
Vector 203 Occ=0.000000D+00 E= 5.718516D+00
MO Center= 4.7D-02, 6.8D-02, 1.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.455568 6 N s 215 -2.413632 9 H s
72 -2.089322 3 N s 112 1.984607 4 C dxy
225 1.823649 10 H s 184 -1.776413 7 N s
152 -1.686342 6 N px 65 -1.602195 3 N px
68 1.540647 3 N s 10 1.389142 1 C s
Vector 204 Occ=0.000000D+00 E= 5.787562D+00
MO Center= 6.0D-02, 4.0D-02, 8.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.708333 7 N s 112 -2.060492 4 C dxy
98 1.654625 4 C px 159 -1.626567 6 N s
25 -1.615160 1 C dxy 156 1.463680 6 N px
83 1.417077 3 N dxy 170 1.422731 6 N dxy
94 1.326643 4 C px 225 -1.299646 10 H s
Vector 205 Occ=0.000000D+00 E= 5.819202D+00
MO Center= -2.1D-01, -6.7D-01, 1.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.610219 7 N s 25 -1.262160 1 C dxy
12 -1.186160 1 C py 38 1.181790 2 O pz
114 1.147481 4 C dyy 112 -1.119643 4 C dxy
205 -1.025131 8 H s 82 -1.010856 3 N dxx
152 0.910711 6 N px 215 0.899584 9 H s
Vector 206 Occ=0.000000D+00 E= 5.947536D+00
MO Center= -4.2D-02, -6.7D-01, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.219226 6 N s 27 -1.915316 1 C dyy
7 1.726548 1 C px 11 1.626335 1 C px
184 -1.600900 7 N s 112 1.585791 4 C dxy
188 -1.449660 7 N s 181 1.323520 7 N px
68 1.289022 3 N s 170 1.289663 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.982493D+00
MO Center= 4.5D-02, 3.6D-01, 2.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.972200 3 N s 225 2.956705 10 H s
215 -2.782661 9 H s 155 -2.251441 6 N s
170 -1.890033 6 N dxy 82 1.836516 3 N dxx
156 -1.700667 6 N px 159 1.524916 6 N s
226 1.460534 10 H s 160 -1.406649 6 N px
Vector 208 Occ=0.000000D+00 E= 6.207351D+00
MO Center= -4.8D-01, -1.6D+00, -7.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.881256 2 O py 25 1.806164 1 C dxy
27 1.616412 1 C dyy 155 -1.600839 6 N s
8 -1.475972 1 C py 68 -1.452776 3 N s
33 1.079739 2 O py 7 -1.026474 1 C px
93 1.005786 4 C s 205 -0.965799 8 H s
Vector 209 Occ=0.000000D+00 E= 6.595105D+00
MO Center= -3.2D-01, 1.8D+00, -6.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.465482 4 C dyy 95 2.888405 4 C py
124 2.405656 5 O py 93 2.173771 4 C s
112 -1.796429 4 C dxy 143 -1.712407 5 O dyy
126 -1.672979 5 O s 155 -1.564189 6 N s
128 1.481135 5 O py 25 -1.361097 1 C dxy
Vector 210 Occ=0.000000D+00 E= 6.843866D+00
MO Center= -4.1D-01, 2.3D+00, -7.2D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.857358 5 O dxz 142 -0.970950 5 O dxz
113 0.492566 4 C dxz 138 0.459641 5 O dyz
49 0.253805 2 O dxz 144 -0.240362 5 O dyz
86 0.206127 3 N dyz 173 -0.165866 6 N dyz
71 0.152358 3 N pz 55 -0.148352 2 O dxz
Vector 211 Occ=0.000000D+00 E= 6.889350D+00
MO Center= -7.2D-01, -2.0D+00, -1.5D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.548663 2 O dxz 55 -0.956862 2 O dxz
25 -0.901516 1 C dxy 51 -0.561233 2 O dyz
12 0.520731 1 C py 48 -0.496943 2 O dxy
52 -0.491485 2 O dzz 70 0.425710 3 N py
188 -0.407331 7 N s 47 0.389775 2 O dxx
Vector 212 Occ=0.000000D+00 E= 6.906634D+00
MO Center= -4.1D-01, 2.2D+00, -7.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.268203 4 C dyy 112 -0.951422 4 C dxy
134 -0.928199 5 O dxx 126 -0.919778 5 O s
139 0.890074 5 O dzz 95 0.804435 4 C py
159 0.685170 6 N s 145 -0.630617 5 O dzz
93 0.623706 4 C s 99 0.621320 4 C py
Vector 213 Occ=0.000000D+00 E= 7.021687D+00
MO Center= -7.2D-01, -2.0D+00, -1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.392537 2 O s 49 -1.150947 2 O dxz
51 -1.128118 2 O dyz 42 0.899625 2 O pz
55 0.847483 2 O dxz 205 -0.838803 8 H s
57 0.829739 2 O dyz 25 -0.716536 1 C dxy
27 -0.682608 1 C dyy 52 -0.612340 2 O dzz
Vector 214 Occ=0.000000D+00 E= 7.089810D+00
MO Center= -4.2D-01, 2.2D+00, -7.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.911730 5 O dyz 144 -1.428104 5 O dyz
115 -1.029514 4 C dyz 184 0.601895 7 N s
129 0.537628 5 O pz 136 -0.451799 5 O dxz
39 -0.393417 2 O s 25 0.359496 1 C dxy
142 0.338423 5 O dxz 68 -0.318547 3 N s
Vector 215 Occ=0.000000D+00 E= 7.139299D+00
MO Center= -7.3D-01, -2.1D+00, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.717588 2 O s 48 -1.599743 2 O dxy
27 -1.433785 1 C dyy 54 1.435918 2 O dxy
184 1.275412 7 N s 40 0.947270 2 O px
25 0.881809 1 C dxy 180 -0.791543 7 N s
24 0.752365 1 C dxx 126 0.705347 5 O s
Vector 216 Occ=0.000000D+00 E= 7.259375D+00
MO Center= -6.8D-01, -1.5D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.838452 2 O s 6 -1.400177 1 C s
126 1.378659 5 O s 25 -1.295038 1 C dxy
205 -1.286421 8 H s 12 1.279247 1 C py
41 1.226809 2 O py 159 -1.146047 6 N s
24 -1.101734 1 C dxx 27 -1.087974 1 C dyy
Vector 217 Occ=0.000000D+00 E= 7.305629D+00
MO Center= -4.0D-01, 2.4D+00, -7.0D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.601138 4 C dxy 135 -1.762919 5 O dxy
141 1.674394 5 O dxy 127 -0.988439 5 O px
184 -0.795376 7 N s 111 -0.699901 4 C dxx
64 -0.623795 3 N s 151 0.626184 6 N s
39 -0.590967 2 O s 68 0.585415 3 N s
Vector 218 Occ=0.000000D+00 E= 7.343664D+00
MO Center= -4.7D-01, 1.3D+00, -8.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.478575 5 O s 39 -3.293225 2 O s
99 -2.966134 4 C py 114 -2.840004 4 C dyy
128 -2.798087 5 O py 184 2.405253 7 N s
159 -2.081580 6 N s 12 -1.975486 1 C py
111 -1.721070 4 C dxx 93 -1.685871 4 C s
Vector 219 Occ=0.000000D+00 E= 7.432790D+00
MO Center= -7.3D-01, -1.9D+00, -1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.021461 2 O s 126 -2.703149 5 O s
41 2.503920 2 O py 12 2.116182 1 C py
27 -1.672410 1 C dyy 14 1.620187 1 C s
101 -1.487783 4 C s 6 -1.454506 1 C s
99 1.403861 4 C py 11 1.287220 1 C px
Vector 220 Occ=0.000000D+00 E= 8.783163D+00
MO Center= -1.9D-01, -8.1D-01, -2.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.938617 1 C s 6 5.521951 1 C s
97 3.434298 4 C s 18 -3.080776 1 C dxx
23 -3.084739 1 C dzz 21 -3.050192 1 C dyy
24 -3.009127 1 C dxx 27 -2.986199 1 C dyy
29 -2.885653 1 C dzz 188 -2.000415 7 N s
Vector 221 Occ=0.000000D+00 E= 8.870742D+00
MO Center= -1.3D-01, 1.1D+00, -3.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.865377 4 C s 93 5.474551 4 C s
159 -3.733948 6 N s 114 -3.203683 4 C dyy
188 3.158651 7 N s 108 -3.055936 4 C dyy
110 -3.018136 4 C dzz 105 -2.987707 4 C dxx
116 -2.821588 4 C dzz 111 -2.778598 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272574D+01
MO Center= 1.1D+00, -1.9D-01, 7.3D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.072670 7 N s 155 -5.887906 6 N s
188 -5.098627 7 N s 180 4.939583 7 N s
159 4.484592 6 N s 151 -3.849295 6 N s
14 2.832433 1 C s 101 -2.578765 4 C s
197 -2.510107 7 N dzz 192 -2.496911 7 N dxx
Vector 223 Occ=0.000000D+00 E= 1.279988D+01
MO Center= -9.3D-01, 1.3D-01, -3.9D-02, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.338970 3 N s 64 6.494006 3 N s
81 -3.259191 3 N dzz 79 -3.218941 3 N dyy
76 -3.194742 3 N dxx 82 -2.959396 3 N dxx
85 -2.886456 3 N dyy 87 -2.774207 3 N dzz
72 -1.965194 3 N s 60 -1.878120 3 N s
Vector 224 Occ=0.000000D+00 E= 1.286807D+01
MO Center= 1.1D+00, 6.3D-02, 7.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.251033 6 N s 155 4.993002 6 N s
180 4.601328 7 N s 184 3.978951 7 N s
166 -2.535751 6 N dyy 168 -2.492388 6 N dzz
163 -2.451799 6 N dxx 172 -2.142918 6 N dyy
195 -2.135302 7 N dyy 169 -2.060313 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.768300D+01
MO Center= -7.0D-01, -1.5D+00, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.065823 2 O s 39 5.976370 2 O s
122 3.097961 5 O s 47 -3.069148 2 O dxx
50 -3.059762 2 O dyy 52 -3.051361 2 O dzz
56 -2.577779 2 O dyy 53 -2.561003 2 O dxx
58 -2.564999 2 O dzz 43 -2.526747 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777352D+01
MO Center= -4.6D-01, 1.7D+00, -8.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.709138 5 O s 122 6.839418 5 O s
39 -3.347702 2 O s 137 -3.072780 5 O dyy
134 -3.052932 5 O dxx 139 -3.059153 5 O dzz
35 -2.937044 2 O s 140 -2.712774 5 O dxx
99 -2.691157 4 C py 145 -2.703889 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.575618D+01
MO Center= -1.2D-01, 9.6D-01, -3.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.570826 4 C s 93 4.904648 4 C s
159 -4.408292 6 N s 89 -4.319525 4 C s
188 3.761098 7 N s 111 -3.202794 4 C dxx
114 -3.172105 4 C dyy 116 -3.171218 4 C dzz
10 -3.119223 1 C s 110 -2.724629 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.581442D+01
MO Center= -1.8D-01, -7.3D-01, -2.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.069891 1 C s 6 4.996515 1 C s
97 5.020034 4 C s 2 -4.328533 1 C s
29 -3.198036 1 C dzz 27 -3.096904 1 C dyy
24 -2.990234 1 C dxx 23 -2.729384 1 C dzz
18 -2.622164 1 C dxx 21 -2.604600 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.022537D+01
MO Center= 8.0D-01, -3.0D-01, 5.4D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.928448 7 N s 180 4.203248 7 N s
176 -3.500621 7 N s 188 -3.500665 7 N s
155 3.058509 6 N s 68 2.801135 3 N s
151 2.764294 6 N s 147 -2.188168 6 N s
201 -2.175887 7 N dyy 203 -2.120740 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.113499D+01
MO Center= 3.9D-01, -5.3D-02, 3.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.646579 7 N s 155 -5.631486 6 N s
68 -5.390305 3 N s 188 -5.115815 7 N s
159 4.105802 6 N s 180 2.945428 7 N s
64 -2.810467 3 N s 101 -2.796699 4 C s
176 -2.725892 7 N s 60 2.624188 3 N s
Vector 231 Occ=0.000000D+00 E= 5.127305D+01
MO Center= 8.9D-03, 3.6D-01, 2.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.011589 6 N s 68 5.688848 3 N s
159 4.415368 6 N s 64 3.597415 3 N s
60 -3.287735 3 N s 151 -3.248114 6 N s
147 3.075971 6 N s 188 -2.540287 7 N s
72 -2.487814 3 N s 82 -2.412262 3 N dxx
Vector 232 Occ=0.000000D+00 E= 6.706059D+01
MO Center= -5.2D-01, 8.6D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.021950 5 O s 122 4.165352 5 O s
118 -3.535467 5 O s 39 3.321723 2 O s
35 3.098416 2 O s 31 -2.519725 2 O s
117 2.212707 5 O s 140 -2.083833 5 O dxx
145 -2.081687 5 O dzz 143 -2.020636 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.740417D+01
MO Center= -6.4D-01, -6.7D-01, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.953215 2 O s 126 -5.333671 5 O s
35 4.193311 2 O s 31 -3.563389 2 O s
122 -2.826259 5 O s 184 -2.829884 7 N s
118 2.532307 5 O s 43 -2.393568 2 O s
30 2.218858 2 O s 99 2.188981 4 C py
center of mass
--------------
x = -0.11414509 y = 0.08650103 z = -0.04448638
moments of inertia (a.u.)
------------------
804.254709616196 -44.896278089568 -19.532645074815
-44.896278089568 240.199914694070 -3.433458787646
-19.532645074815 -3.433458787646 1036.183164184798
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.277559 3.043741 3.043741 -6.365041
1 0 1 0 -1.141860 -2.081200 -2.081200 3.020540
1 0 0 1 0.397773 1.114247 1.114247 -1.830721
2 2 0 0 -25.329792 -79.279047 -79.279047 133.228301
2 1 1 0 4.766451 -11.878463 -11.878463 28.523376
2 1 0 1 -0.168114 -5.351751 -5.351751 10.535388
2 0 2 0 -34.676000 -225.239740 -225.239740 415.803480
2 0 1 1 -2.955795 -0.678103 -0.678103 -1.599589
2 0 0 2 -29.065497 -16.090393 -16.090393 3.115289
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.369167 -1.899525 -0.041448 -0.002229 -0.005051 0.003277
2 O -1.413823 -4.189725 -0.291929 0.004693 0.000845 -0.000296
3 N -1.833052 0.243587 -0.088797 0.000176 0.001080 0.003718
4 C -0.222024 2.339870 -0.064254 -0.001115 0.001296 -0.004896
5 O -0.764894 4.552312 -0.132795 -0.000285 0.000180 0.002296
6 N 2.093072 1.193996 0.171248 0.000619 -0.000282 0.000333
7 N 1.997406 -1.409257 0.111728 0.000337 0.001177 -0.001730
8 H -1.288557 -5.133165 1.252300 -0.002815 0.001111 -0.000838
9 H -3.669892 0.331963 -0.563656 0.000269 0.000141 -0.001653
10 H 3.768297 2.080686 0.153386 0.000350 -0.000498 -0.000210
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 13.76 |
----------------------------------------
| WALL | 0.01 | 13.77 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 9 -392.70249838 -8.0D-04 0.00243 0.00069 0.05299 0.20956 1010.6
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 1.33863 -0.00243
2 Stretch 1 3 1.37363 0.00145
3 Stretch 1 7 1.28149 0.00047
4 Stretch 2 8 0.95990 -0.00149
5 Stretch 3 4 1.39911 0.00014
6 Stretch 3 9 1.00506 0.00016
7 Stretch 4 5 1.20605 0.00017
8 Stretch 4 6 1.37262 0.00133
9 Stretch 6 7 1.37887 0.00015
10 Stretch 6 10 1.00305 0.00008
11 Bend 1 2 8 110.98108 0.00079
12 Bend 1 3 4 108.10738 0.00038
13 Bend 1 3 9 126.04219 -0.00008
14 Bend 1 7 6 103.86203 0.00047
15 Bend 2 1 3 120.84835 0.00033
16 Bend 2 1 7 126.37883 0.00028
17 Bend 3 1 7 112.65140 -0.00065
18 Bend 3 4 5 128.62756 0.00011
19 Bend 3 4 6 101.21126 -0.00037
20 Bend 4 3 9 123.69166 -0.00041
21 Bend 4 6 7 113.98559 0.00016
22 Bend 4 6 10 125.54203 0.00020
23 Bend 5 4 6 130.10326 0.00023
24 Bend 7 6 10 119.97236 -0.00036
25 Torsion 1 3 4 5 178.64196 0.00047
26 Torsion 1 3 4 6 -3.93154 -0.00007
27 Torsion 1 7 6 4 -2.87748 -0.00013
28 Torsion 1 7 6 10 -175.20867 -0.00016
29 Torsion 2 1 3 4 -173.64849 0.00064
30 Torsion 2 1 3 9 -9.96353 0.00020
31 Torsion 2 1 7 6 176.06474 -0.00058
32 Torsion 3 1 2 8 -111.99894 0.00081
33 Torsion 3 1 7 6 0.07393 0.00009
34 Torsion 3 4 6 7 4.25616 0.00013
35 Torsion 3 4 6 10 176.08854 0.00011
36 Torsion 4 3 1 7 2.59213 0.00002
37 Torsion 5 4 3 9 14.48488 0.00083
38 Torsion 5 4 6 7 -178.37234 -0.00042
39 Torsion 5 4 6 10 -6.53996 -0.00044
40 Torsion 6 4 3 9 -168.08862 0.00029
41 Torsion 7 1 2 8 72.31124 0.00156
42 Torsion 7 1 3 9 166.27709 -0.00042
Restricting large step in mode 1 eval= 2.5D-07 step=-5.3D+03 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1011.9
Time prior to 1st pass: 1011.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7015281547 -6.95D+02 4.25D-04 9.82D-03 1018.6
d= 0,ls=0.0,diis 2 -392.7028892477 -1.36D-03 9.24D-05 2.81D-04 1025.4
d= 0,ls=0.0,diis 3 -392.7029458093 -5.66D-05 2.60D-05 8.29D-05 1032.3
d= 0,ls=0.0,diis 4 -392.7029533303 -7.52D-06 1.37D-05 1.19D-05 1038.9
d= 0,ls=0.0,diis 5 -392.7029548601 -1.53D-06 3.06D-06 5.85D-07 1045.6
d= 0,ls=0.0,diis 6 -392.7029549282 -6.82D-08 1.69D-06 2.32D-07 1052.5
Total DFT energy = -392.702954928246
One electron energy = -1133.823847948427
Coulomb energy = 488.598023692526
Exchange-Corr. energy = -49.821653059565
Nuclear repulsion energy = 302.344522387219
Numeric. integr. density = 51.999997132924
Total iterative time = 40.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969694D+01
MO Center= -7.7D-01, -2.2D+00, -1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553973 2 O s 31 0.464430 2 O s
39 0.025124 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960363D+01
MO Center= -3.9D-01, 2.4D+00, -7.4D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553964 5 O s 118 0.464547 5 O s
126 0.028904 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482573D+01
MO Center= 1.1D+00, 6.3D-01, 9.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560355 6 N s 147 0.458806 6 N s
155 0.038751 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481850D+01
MO Center= -9.7D-01, 1.4D-01, -5.7D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560346 3 N s 60 0.458808 3 N s
68 0.036774 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479731D+01
MO Center= 1.0D+00, -7.5D-01, 6.6D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560357 7 N s 176 0.458787 7 N s
184 0.041751 7 N s 188 -0.029734 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069180D+01
MO Center= -2.1D-01, -1.0D+00, -1.6D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566423 1 C s 2 0.453204 1 C s
10 0.067907 1 C s 6 0.027930 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069127D+01
MO Center= -1.2D-01, 1.2D+00, -4.3D-02, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566441 4 C s 89 0.453244 4 C s
97 0.067571 4 C s 93 0.026941 4 C s
Vector 8 Occ=2.000000D+00 E=-1.255179D+00
MO Center= -3.4D-01, -1.2D+00, -9.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.382135 2 O s 39 0.237342 2 O s
6 0.211256 1 C s 64 0.163467 3 N s
180 0.158540 7 N s 151 0.147211 6 N s
31 -0.130899 2 O s 93 0.105552 4 C s
10 0.093712 1 C s 2 -0.088253 1 C s
Vector 9 Occ=2.000000D+00 E=-1.208652D+00
MO Center= -1.3D-01, -4.6D-02, -6.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301757 2 O s 151 -0.224138 6 N s
39 0.219648 2 O s 122 -0.216157 5 O s
93 -0.201112 4 C s 126 -0.163055 5 O s
64 -0.147459 3 N s 180 -0.126176 7 N s
31 -0.103468 2 O s 89 0.085527 4 C s
Vector 10 Occ=2.000000D+00 E=-1.148685D+00
MO Center= -3.9D-02, 1.2D+00, -2.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.398775 5 O s 126 0.266467 5 O s
180 -0.200516 7 N s 151 -0.161437 6 N s
118 -0.137344 5 O s 35 0.123707 2 O s
93 0.121171 4 C s 95 0.111377 4 C py
91 0.094703 4 C py 124 -0.089918 5 O py
Vector 11 Occ=2.000000D+00 E=-1.045951D+00
MO Center= -3.2D-01, 1.3D-01, -3.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424983 3 N s 151 -0.227355 6 N s
68 0.179412 3 N s 180 -0.170780 7 N s
60 -0.145686 3 N s 155 -0.120851 6 N s
59 -0.093826 3 N s 184 -0.089180 7 N s
122 -0.080765 5 O s 147 0.080163 6 N s
Vector 12 Occ=2.000000D+00 E=-9.422728D-01
MO Center= 5.7D-01, 6.4D-03, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.303462 6 N s 180 -0.293841 7 N s
6 -0.219882 1 C s 155 0.147795 6 N s
122 -0.138785 5 O s 93 0.136243 4 C s
184 -0.123656 7 N s 35 0.104625 2 O s
147 -0.102287 6 N s 181 0.099746 7 N px
Vector 13 Occ=2.000000D+00 E=-7.700624D-01
MO Center= -5.6D-02, -1.2D-01, -1.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.236782 4 C s 152 -0.166414 6 N px
37 -0.138384 2 O py 66 0.138309 3 N py
225 -0.133704 10 H s 65 0.121703 3 N px
151 -0.115515 6 N s 7 0.114818 1 C px
148 -0.114555 6 N px 155 -0.106520 6 N s
Vector 14 Occ=2.000000D+00 E=-7.554525D-01
MO Center= -2.8D-01, -4.8D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.261014 1 C s 180 -0.177374 7 N s
37 0.165334 2 O py 65 0.127454 3 N px
153 0.127037 6 N py 94 0.121368 4 C px
64 -0.119841 3 N s 68 -0.116290 3 N s
93 0.114254 4 C s 215 -0.114758 9 H s
Vector 15 Occ=2.000000D+00 E=-6.724249D-01
MO Center= -4.9D-01, -5.1D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.202981 1 C py 66 -0.202000 3 N py
93 -0.164040 4 C s 4 0.133221 1 C py
62 -0.133368 3 N py 126 0.123596 5 O s
37 -0.121491 2 O py 122 0.118239 5 O s
65 0.112317 3 N px 70 -0.107482 3 N py
Vector 16 Occ=2.000000D+00 E=-6.367142D-01
MO Center= 1.4D-01, -5.9D-01, 2.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.197767 6 N py 38 0.157958 2 O pz
182 -0.155378 7 N py 149 0.130147 6 N py
39 -0.129349 2 O s 205 0.123499 8 H s
37 -0.113128 2 O py 181 -0.113410 7 N px
7 0.107954 1 C px 34 0.107878 2 O pz
Vector 17 Occ=2.000000D+00 E=-5.987318D-01
MO Center= -1.3D-01, 2.6D-01, -2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.181012 4 C px 152 -0.177023 6 N px
65 -0.161992 3 N px 215 0.155972 9 H s
90 0.120500 4 C px 67 -0.118824 3 N pz
148 -0.118054 6 N px 156 -0.108846 6 N px
61 -0.108024 3 N px 225 -0.106131 10 H s
Vector 18 Occ=2.000000D+00 E=-5.863218D-01
MO Center= 1.9D-01, 5.6D-02, -7.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.168552 6 N px 225 0.150885 10 H s
65 0.145753 3 N px 96 -0.122867 4 C pz
37 -0.116952 2 O py 9 -0.114067 1 C pz
148 0.113127 6 N px 154 -0.112789 6 N pz
183 -0.111010 7 N pz 69 0.107664 3 N px
Vector 19 Occ=2.000000D+00 E=-5.343960D-01
MO Center= -3.4D-01, -8.6D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.255382 2 O pz 39 -0.204358 2 O s
42 0.194282 2 O pz 34 0.173746 2 O pz
96 -0.153553 4 C pz 35 -0.143033 2 O s
154 -0.131385 6 N pz 37 0.124879 2 O py
125 -0.113540 5 O pz 158 -0.106686 6 N pz
Vector 20 Occ=2.000000D+00 E=-5.294896D-01
MO Center= -4.2D-01, 2.0D+00, -7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.308134 5 O py 126 0.308170 5 O s
122 0.244244 5 O s 120 0.218024 5 O py
95 -0.207271 4 C py 128 0.198785 5 O py
93 -0.179766 4 C s 91 -0.135490 4 C py
36 0.112129 2 O px 130 0.096928 5 O s
Vector 21 Occ=2.000000D+00 E=-4.634360D-01
MO Center= -5.3D-01, -1.3D+00, -7.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.349497 2 O px 40 0.310376 2 O px
32 0.235623 2 O px 125 0.110563 5 O pz
39 -0.097894 2 O s 37 -0.096945 2 O py
9 -0.094250 1 C pz 129 0.093228 5 O pz
41 -0.091180 2 O py 97 0.091447 4 C s
Vector 22 Occ=2.000000D+00 E=-4.370083D-01
MO Center= 1.6D-01, 2.9D-01, -4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.228309 5 O pz 183 -0.202713 7 N pz
129 0.193771 5 O pz 187 -0.164464 7 N pz
121 0.152822 5 O pz 96 0.143139 4 C pz
154 -0.139413 6 N pz 179 -0.130944 7 N pz
36 -0.119525 2 O px 38 0.118947 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.255268D-01
MO Center= 7.2D-01, -1.8D-01, 4.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.258039 7 N px 180 0.232535 7 N s
184 0.218320 7 N s 185 0.212143 7 N px
177 0.181586 7 N px 123 0.153941 5 O px
182 -0.148179 7 N py 6 -0.135423 1 C s
127 0.131199 5 O px 151 -0.119041 6 N s
Vector 24 Occ=2.000000D+00 E=-4.002563D-01
MO Center= -2.9D-01, 1.2D-01, 1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.315189 3 N pz 71 0.283584 3 N pz
154 -0.218968 6 N pz 63 0.203432 3 N pz
158 -0.198427 6 N pz 150 -0.140450 6 N pz
9 0.110479 1 C pz 38 -0.099522 2 O pz
125 -0.096412 5 O pz 69 -0.088588 3 N px
Vector 25 Occ=2.000000D+00 E=-3.557009D-01
MO Center= -1.3D-01, 1.5D+00, -4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.357506 5 O px 127 0.325056 5 O px
119 0.242527 5 O px 184 -0.162830 7 N s
159 -0.154331 6 N s 112 0.141255 4 C dxy
66 0.135167 3 N py 182 0.104614 7 N py
181 -0.101698 7 N px 152 0.095783 6 N px
Vector 26 Occ=2.000000D+00 E=-2.965561D-01
MO Center= 2.9D-01, 4.0D-01, 2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.242382 6 N pz 154 -0.234486 6 N pz
125 0.227686 5 O pz 183 0.216415 7 N pz
129 0.210368 5 O pz 187 0.210312 7 N pz
9 0.178115 1 C pz 13 0.165983 1 C pz
121 0.152901 5 O pz 150 -0.153053 6 N pz
Vector 27 Occ=0.000000D+00 E=-1.626462D-02
MO Center= -1.1D+00, -2.4D+00, 9.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.623688 8 H s 188 1.554236 7 N s
101 1.394218 4 C s 16 -1.257894 1 C py
14 -1.148786 1 C s 72 0.916535 3 N s
217 -0.848740 9 H s 103 -0.489787 4 C py
159 -0.356795 6 N s 161 0.307944 6 N py
Vector 28 Occ=0.000000D+00 E= 5.650844D-03
MO Center= 4.1D-01, 1.6D-01, -4.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.630339 10 H s 217 1.301597 9 H s
207 -1.233186 8 H s 188 -1.046969 7 N s
160 -0.778074 6 N px 16 -0.643255 1 C py
72 -0.627587 3 N s 226 0.561963 10 H s
161 -0.556452 6 N py 73 0.479409 3 N px
Vector 29 Occ=0.000000D+00 E= 1.193501D-02
MO Center= -6.9D-02, 3.8D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.278126 9 H s 227 -2.041830 10 H s
188 1.736251 7 N s 73 1.510484 3 N px
14 -1.428315 1 C s 160 1.430471 6 N px
159 -1.028992 6 N s 101 0.856066 4 C s
216 0.765182 9 H s 226 -0.710879 10 H s
Vector 30 Occ=0.000000D+00 E= 4.011631D-02
MO Center= -2.6D-01, -6.2D-01, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.657573 1 C s 16 2.529236 1 C py
72 -1.932412 3 N s 17 1.419097 1 C pz
97 1.256846 4 C s 159 1.094412 6 N s
103 0.975336 4 C py 104 0.858176 4 C pz
73 -0.813398 3 N px 190 -0.808923 7 N py
Vector 31 Occ=0.000000D+00 E= 4.866106D-02
MO Center= 1.0D-01, -5.3D-01, -2.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.751334 1 C s 101 4.756759 4 C s
188 -2.935397 7 N s 72 -2.770901 3 N s
159 -1.835605 6 N s 10 1.815194 1 C s
207 -1.376569 8 H s 227 -1.345626 10 H s
15 1.321967 1 C px 97 1.312707 4 C s
Vector 32 Occ=0.000000D+00 E= 5.530410D-02
MO Center= -1.9D-02, 8.6D-02, -3.8D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.525677 5 O s 16 -1.326187 1 C py
14 -1.265075 1 C s 103 -1.192358 4 C py
101 -1.116709 4 C s 15 -0.850016 1 C px
206 -0.805940 8 H s 227 0.806151 10 H s
97 -0.793611 4 C s 188 0.780014 7 N s
Vector 33 Occ=0.000000D+00 E= 6.110084D-02
MO Center= 2.7D-01, -4.5D-01, 2.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 4.001586 1 C px 188 -3.926084 7 N s
72 2.517295 3 N s 16 -1.932103 1 C py
217 1.738909 9 H s 101 -1.695757 4 C s
159 1.589681 6 N s 102 -1.546869 4 C px
130 1.277968 5 O s 74 -1.254059 3 N py
Vector 34 Occ=0.000000D+00 E= 6.367859D-02
MO Center= -8.9D-01, 2.6D-01, -3.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.674323 3 N s 103 2.886866 4 C py
15 2.691607 1 C px 14 -2.517919 1 C s
101 -2.100448 4 C s 130 -2.043285 5 O s
207 1.765930 8 H s 159 1.571062 6 N s
43 1.498599 2 O s 102 -1.271563 4 C px
Vector 35 Occ=0.000000D+00 E= 7.780138D-02
MO Center= -2.5D-01, 1.6D-01, 5.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.675775 4 C s 16 -3.383559 1 C py
14 -3.315698 1 C s 188 2.181715 7 N s
72 2.110978 3 N s 159 -2.034462 6 N s
104 1.880282 4 C pz 17 -1.597233 1 C pz
190 1.166713 7 N py 206 -0.809734 8 H s
Vector 36 Occ=0.000000D+00 E= 8.653194D-02
MO Center= -1.2D-01, 8.4D-01, -1.9D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.643597 1 C py 72 -1.899081 3 N s
43 1.888500 2 O s 101 -1.635148 4 C s
207 1.504166 8 H s 104 -1.380426 4 C pz
102 -1.322346 4 C px 130 1.176681 5 O s
14 -1.015907 1 C s 159 1.016642 6 N s
Vector 37 Occ=0.000000D+00 E= 9.865300D-02
MO Center= -2.2D-01, -1.4D-01, 5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.732392 4 C s 14 7.595099 1 C s
188 -5.559378 7 N s 159 5.067639 6 N s
72 4.890769 3 N s 103 4.429206 4 C py
207 -2.876894 8 H s 160 -2.433936 6 N px
102 2.198280 4 C px 161 -2.102990 6 N py
Vector 38 Occ=0.000000D+00 E= 1.068403D-01
MO Center= -2.5D-01, 8.3D-01, 2.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.161334 6 N s 102 -7.008711 4 C px
14 6.569717 1 C s 101 -5.544050 4 C s
72 -4.657438 3 N s 217 -3.663497 9 H s
227 3.058467 10 H s 15 -3.021522 1 C px
43 -1.970952 2 O s 103 1.672082 4 C py
Vector 39 Occ=0.000000D+00 E= 1.194109D-01
MO Center= 1.7D-01, -4.9D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.922439 4 C s 14 18.366706 1 C s
188 -16.020834 7 N s 159 13.222792 6 N s
16 11.047157 1 C py 103 8.035301 4 C py
190 -4.020134 7 N py 161 -3.939927 6 N py
43 2.998685 2 O s 207 2.922268 8 H s
Vector 40 Occ=0.000000D+00 E= 1.339374D-01
MO Center= -3.1D-01, 8.5D-04, -9.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.598624 4 C s 14 -4.790509 1 C s
16 -3.294337 1 C py 73 -3.247948 3 N px
103 -2.441203 4 C py 10 1.816902 1 C s
160 -1.712543 6 N px 217 -1.398329 9 H s
216 -1.157596 9 H s 226 1.023083 10 H s
Vector 41 Occ=0.000000D+00 E= 1.430500D-01
MO Center= -2.2D+00, 2.2D-01, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.039639 1 C s 159 6.580039 6 N s
101 -5.233483 4 C s 73 -5.174425 3 N px
16 4.982501 1 C py 217 -4.331045 9 H s
188 -4.150137 7 N s 10 2.821511 1 C s
103 2.797581 4 C py 72 -2.361465 3 N s
Vector 42 Occ=0.000000D+00 E= 1.453719D-01
MO Center= 1.2D+00, 6.1D-01, -2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.810566 1 C s 101 -9.414196 4 C s
161 4.746515 6 N py 160 4.215966 6 N px
188 4.199312 7 N s 159 -4.164832 6 N s
16 3.239807 1 C py 103 3.006562 4 C py
227 -2.792786 10 H s 73 2.428998 3 N px
Vector 43 Occ=0.000000D+00 E= 1.539640D-01
MO Center= 1.5D+00, 3.3D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.135511 4 C s 188 -5.459408 7 N s
159 4.047827 6 N s 160 3.992419 6 N px
14 -3.204565 1 C s 227 -3.176359 10 H s
73 2.864280 3 N px 190 -2.639966 7 N py
16 -2.544757 1 C py 97 2.042923 4 C s
Vector 44 Occ=0.000000D+00 E= 1.649074D-01
MO Center= -7.7D-02, -8.8D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.323796 6 N s 188 -6.899522 7 N s
16 5.835706 1 C py 101 -4.911392 4 C s
190 -3.883179 7 N py 161 -3.127710 6 N py
103 2.743019 4 C py 206 2.407296 8 H s
160 2.254069 6 N px 10 -2.028149 1 C s
Vector 45 Occ=0.000000D+00 E= 1.862563D-01
MO Center= 8.6D-02, -8.4D-01, 5.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.634578 4 C s 10 4.220641 1 C s
14 3.522553 1 C s 74 2.849143 3 N py
188 2.445903 7 N s 102 2.240986 4 C px
97 -2.006042 4 C s 190 1.986115 7 N py
159 -1.440705 6 N s 103 1.247557 4 C py
Vector 46 Occ=0.000000D+00 E= 1.927640D-01
MO Center= 6.0D-01, -4.3D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.821161 4 C s 188 4.013076 7 N s
189 -3.125467 7 N px 159 -2.951189 6 N s
15 2.450839 1 C px 160 2.363505 6 N px
190 2.264164 7 N py 73 -1.924256 3 N px
14 1.663744 1 C s 72 -1.423633 3 N s
Vector 47 Occ=0.000000D+00 E= 2.018366D-01
MO Center= 7.3D-01, -4.3D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.930466 6 N s 162 -2.680380 6 N pz
191 2.299081 7 N pz 43 -2.146267 2 O s
46 -1.314175 2 O pz 189 -0.988094 7 N px
104 0.982869 4 C pz 14 -0.915956 1 C s
190 -0.904997 7 N py 161 -0.897004 6 N py
Vector 48 Occ=0.000000D+00 E= 2.099815D-01
MO Center= -2.7D-01, -1.5D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.489754 4 C s 72 -11.538277 3 N s
159 -7.194841 6 N s 97 4.524901 4 C s
10 3.310152 1 C s 16 -3.294483 1 C py
103 -3.264281 4 C py 43 -2.280225 2 O s
216 2.067999 9 H s 207 -1.755445 8 H s
Vector 49 Occ=0.000000D+00 E= 2.272924D-01
MO Center= -2.9D-01, -3.7D-01, -1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.703648 1 C py 17 -2.880518 1 C pz
14 2.282309 1 C s 206 2.105268 8 H s
188 -1.969971 7 N s 10 1.933839 1 C s
75 1.926660 3 N pz 191 1.886248 7 N pz
73 -1.833373 3 N px 97 1.753547 4 C s
Vector 50 Occ=0.000000D+00 E= 2.326001D-01
MO Center= -1.8D-01, -5.3D-01, 1.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.809880 1 C s 74 5.278720 3 N py
16 4.511146 1 C py 101 -3.929426 4 C s
190 -3.599947 7 N py 15 -3.463905 1 C px
72 -3.480914 3 N s 160 3.074349 6 N px
10 2.500519 1 C s 102 1.701205 4 C px
Vector 51 Occ=0.000000D+00 E= 2.398220D-01
MO Center= -1.8D-01, -2.0D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.325515 6 N s 72 -6.359629 3 N s
102 -3.348383 4 C px 161 2.938574 6 N py
226 -2.837799 10 H s 101 -2.793052 4 C s
16 2.499319 1 C py 190 -1.936989 7 N py
17 -1.841487 1 C pz 73 -1.814586 3 N px
Vector 52 Occ=0.000000D+00 E= 2.460966D-01
MO Center= -2.3D-01, -1.2D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.021632 6 N s 14 8.261125 1 C s
16 5.408292 1 C py 161 5.145378 6 N py
10 4.398206 1 C s 188 4.264192 7 N s
15 3.891901 1 C px 97 3.378146 4 C s
73 -3.305235 3 N px 101 -3.127244 4 C s
Vector 53 Occ=0.000000D+00 E= 2.670046D-01
MO Center= -7.5D-02, 2.3D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.349404 6 N s 188 -6.698145 7 N s
73 -5.978859 3 N px 216 -5.451709 9 H s
226 -4.779844 10 H s 97 4.119410 4 C s
10 3.526807 1 C s 160 3.450849 6 N px
14 3.412605 1 C s 217 -1.823073 9 H s
Vector 54 Occ=0.000000D+00 E= 2.690253D-01
MO Center= 8.4D-02, -4.9D-01, -3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.974383 6 N s 188 -9.209219 7 N s
190 -7.450305 7 N py 16 4.661303 1 C py
161 -4.672402 6 N py 45 -2.358225 2 O py
15 -2.183922 1 C px 189 -2.190913 7 N px
101 -2.176734 4 C s 97 2.149253 4 C s
Vector 55 Occ=0.000000D+00 E= 2.775151D-01
MO Center= -5.5D-01, -5.9D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.553782 6 N s 206 5.305124 8 H s
72 -4.831450 3 N s 16 4.408839 1 C py
43 -3.928673 2 O s 46 -3.795437 2 O pz
190 -2.782553 7 N py 101 -2.672078 4 C s
102 -2.394330 4 C px 74 -1.978696 3 N py
Vector 56 Occ=0.000000D+00 E= 2.883819D-01
MO Center= 6.1D-03, 7.0D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -22.388756 7 N s 159 22.143631 6 N s
14 13.424104 1 C s 101 -12.996121 4 C s
190 -7.821215 7 N py 72 -6.227898 3 N s
16 5.928966 1 C py 161 -5.001844 6 N py
10 3.606374 1 C s 74 3.290257 3 N py
Vector 57 Occ=0.000000D+00 E= 3.012631D-01
MO Center= 1.5D-02, -3.5D-01, -1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.787488 7 N s 159 -9.332957 6 N s
161 8.839239 6 N py 72 -8.426332 3 N s
190 6.165996 7 N py 102 -4.698955 4 C px
216 4.650766 9 H s 43 4.458909 2 O s
73 4.089875 3 N px 206 -3.206965 8 H s
Vector 58 Occ=0.000000D+00 E= 3.018521D-01
MO Center= -2.1D-01, -3.4D-01, -7.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.252939 3 N s 101 -5.762499 4 C s
188 5.644213 7 N s 161 4.775934 6 N py
190 4.505975 7 N py 43 -3.266582 2 O s
14 2.994283 1 C s 130 -2.954063 5 O s
16 -2.787846 1 C py 97 -2.722319 4 C s
Vector 59 Occ=0.000000D+00 E= 3.214061D-01
MO Center= -3.3D-01, 1.5D+00, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.129982 7 N s 159 -5.447811 6 N s
43 3.798523 2 O s 72 -3.633507 3 N s
104 3.273454 4 C pz 17 -2.602636 1 C pz
206 -2.586274 8 H s 190 2.538219 7 N py
46 2.514662 2 O pz 133 -2.390345 5 O pz
Vector 60 Occ=0.000000D+00 E= 3.291249D-01
MO Center= 2.7D-01, 3.9D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.831924 3 N s 73 7.037735 3 N px
160 6.206442 6 N px 188 -5.528289 7 N s
101 5.044403 4 C s 226 -4.413331 10 H s
14 -3.970308 1 C s 216 3.829984 9 H s
161 3.550239 6 N py 155 3.463998 6 N s
Vector 61 Occ=0.000000D+00 E= 3.392870D-01
MO Center= -6.5D-02, 1.3D+00, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.775547 6 N s 188 -21.603084 7 N s
190 -7.522717 7 N py 161 -7.240653 6 N py
14 5.333400 1 C s 101 -5.198819 4 C s
102 -3.982586 4 C px 97 -3.062657 4 C s
103 2.958520 4 C py 160 2.898768 6 N px
Vector 62 Occ=0.000000D+00 E= 3.446175D-01
MO Center= -3.3D-02, 2.0D+00, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.019603 6 N s 188 -29.565909 7 N s
101 -26.964195 4 C s 14 26.362920 1 C s
103 13.083751 4 C py 16 12.021645 1 C py
190 -7.700378 7 N py 161 -6.894220 6 N py
97 -6.839468 4 C s 132 -4.166270 5 O py
Vector 63 Occ=0.000000D+00 E= 3.544443D-01
MO Center= 2.7D-01, 2.1D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.154409 7 N s 101 14.742199 4 C s
159 -14.537479 6 N s 14 -11.168533 1 C s
16 -10.424977 1 C py 190 7.870747 7 N py
160 -7.327633 6 N px 130 -6.011327 5 O s
103 -5.454731 4 C py 226 4.339623 10 H s
Vector 64 Occ=0.000000D+00 E= 3.746197D-01
MO Center= -5.6D-01, -1.1D+00, -4.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.739674 2 O s 101 -8.221550 4 C s
188 -6.419697 7 N s 97 -5.144254 4 C s
10 -5.059504 1 C s 16 4.457195 1 C py
72 4.145354 3 N s 102 3.213824 4 C px
206 -3.136458 8 H s 15 2.785555 1 C px
Vector 65 Occ=0.000000D+00 E= 3.842562D-01
MO Center= 3.6D-01, 2.5D-01, 6.3D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.723708 6 N s 160 -9.416702 6 N px
188 -9.185035 7 N s 72 -8.461512 3 N s
43 6.056276 2 O s 226 5.402572 10 H s
73 -5.005690 3 N px 10 4.918978 1 C s
161 -3.693815 6 N py 97 -3.366974 4 C s
Vector 66 Occ=0.000000D+00 E= 4.020892D-01
MO Center= -5.1D-01, 1.1D+00, -5.4D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.458006 5 O s 43 -7.359375 2 O s
188 -7.036167 7 N s 74 -6.138740 3 N py
161 -4.567476 6 N py 97 -4.255792 4 C s
132 -3.984173 5 O py 159 2.942395 6 N s
190 -2.522329 7 N py 45 -2.172621 2 O py
Vector 67 Occ=0.000000D+00 E= 4.658018D-01
MO Center= -4.2D-01, 1.6D-02, -1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -4.933427 9 H s 159 4.644208 6 N s
101 -4.107222 4 C s 130 4.029029 5 O s
188 -3.813369 7 N s 99 -3.130954 4 C py
73 -3.111513 3 N px 68 -3.089671 3 N s
12 2.982230 1 C py 69 -2.741207 3 N px
Vector 68 Occ=0.000000D+00 E= 5.049545D-01
MO Center= 1.2D-02, 2.7D-01, 2.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.457405 6 N s 188 -16.560251 7 N s
10 12.108503 1 C s 97 -9.855616 4 C s
101 -8.072146 4 C s 14 7.667950 1 C s
190 -6.701720 7 N py 130 4.883953 5 O s
161 -4.820885 6 N py 226 -4.508401 10 H s
Vector 69 Occ=0.000000D+00 E= 5.150813D-01
MO Center= -4.6D-01, -1.9D+00, 4.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.307888 1 C s 159 6.006155 6 N s
188 -3.663600 7 N s 14 3.561244 1 C s
206 -3.514502 8 H s 43 -2.607292 2 O s
73 -2.503672 3 N px 45 -2.433462 2 O py
216 -1.885484 9 H s 101 -1.766115 4 C s
Vector 70 Occ=0.000000D+00 E= 5.329222D-01
MO Center= -2.0D-02, -1.1D-01, -5.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.800497 4 C s 10 10.854724 1 C s
159 -5.499618 6 N s 72 -5.116082 3 N s
101 4.842152 4 C s 93 -3.826805 4 C s
14 3.528127 1 C s 184 -3.121692 7 N s
11 2.989002 1 C px 6 -2.398928 1 C s
Vector 71 Occ=0.000000D+00 E= 5.494325D-01
MO Center= -5.3D-02, -3.1D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.337183 1 C s 72 -6.566646 3 N s
97 6.053325 4 C s 101 4.961916 4 C s
159 -3.515121 6 N s 6 -3.332793 1 C s
216 2.992654 9 H s 68 -2.957591 3 N s
43 -2.890307 2 O s 11 -2.359941 1 C px
Vector 72 Occ=0.000000D+00 E= 5.766007D-01
MO Center= -2.4D-01, -9.1D-01, 3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.590372 6 N s 10 9.296131 1 C s
188 -9.031724 7 N s 14 5.142882 1 C s
101 -4.016442 4 C s 16 3.649701 1 C py
206 3.051455 8 H s 190 -2.685316 7 N py
184 -2.554438 7 N s 97 -2.414837 4 C s
Vector 73 Occ=0.000000D+00 E= 5.943266D-01
MO Center= -2.1D-01, -5.4D-01, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.533382 1 C s 72 -7.700837 3 N s
97 7.540365 4 C s 68 -4.591562 3 N s
12 4.120043 1 C py 14 3.992957 1 C s
101 3.849538 4 C s 73 -3.039211 3 N px
99 -2.862588 4 C py 6 -2.532116 1 C s
Vector 74 Occ=0.000000D+00 E= 6.066902D-01
MO Center= 4.4D-01, 1.3D-01, -7.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.649001 7 N s 14 -8.424556 1 C s
72 7.934747 3 N s 101 6.978751 4 C s
97 6.820023 4 C s 68 6.439292 3 N s
159 -6.039153 6 N s 16 -5.097384 1 C py
226 -4.833265 10 H s 10 -4.774409 1 C s
Vector 75 Occ=0.000000D+00 E= 6.315101D-01
MO Center= -1.1D-01, 1.5D-01, 1.9D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.459994 4 C s 159 -7.277398 6 N s
188 6.819289 7 N s 99 -6.305348 4 C py
10 -5.193001 1 C s 72 -5.166155 3 N s
43 4.652892 2 O s 161 4.626820 6 N py
160 3.885894 6 N px 155 -3.257420 6 N s
Vector 76 Occ=0.000000D+00 E= 6.413134D-01
MO Center= -7.9D-02, -2.6D-01, -4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.619864 4 C s 72 -4.526318 3 N s
68 -4.245818 3 N s 10 -4.212387 1 C s
16 3.226626 1 C py 99 -2.986639 4 C py
11 -2.941216 1 C px 155 -2.674213 6 N s
188 2.379813 7 N s 184 2.293999 7 N s
Vector 77 Occ=0.000000D+00 E= 6.572890D-01
MO Center= -2.5D-01, 9.1D-01, 7.6D-04, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.824520 6 N s 97 -8.646819 4 C s
216 6.700958 9 H s 73 5.423400 3 N px
102 -5.223431 4 C px 72 -5.070270 3 N s
98 -4.579286 4 C px 101 -4.286220 4 C s
226 -4.230849 10 H s 161 3.670029 6 N py
Vector 78 Occ=0.000000D+00 E= 6.670459D-01
MO Center= 3.5D-01, -1.7D-03, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.937907 4 C s 188 5.957954 7 N s
11 -4.517782 1 C px 226 -3.553281 10 H s
101 3.227161 4 C s 160 3.198926 6 N px
130 -3.096165 5 O s 189 -2.902058 7 N px
216 2.890344 9 H s 10 -2.772399 1 C s
Vector 79 Occ=0.000000D+00 E= 7.006937D-01
MO Center= -6.9D-01, -8.2D-01, -8.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.740373 3 N s 14 -6.258778 1 C s
10 -5.200507 1 C s 68 -5.106524 3 N s
184 -3.908008 7 N s 155 -2.774323 6 N s
6 2.358095 1 C s 64 2.047085 3 N s
73 1.830604 3 N px 74 -1.748357 3 N py
Vector 80 Occ=0.000000D+00 E= 7.119515D-01
MO Center= -4.1D-01, 4.1D-01, 5.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.847715 3 N s 101 -5.481983 4 C s
97 -4.026984 4 C s 10 -3.763360 1 C s
155 -2.813253 6 N s 12 -2.685349 1 C py
73 2.599839 3 N px 69 2.577083 3 N px
11 2.288730 1 C px 216 2.166158 9 H s
Vector 81 Occ=0.000000D+00 E= 7.234265D-01
MO Center= -6.4D-03, 2.5D-01, 6.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.740507 3 N s 72 4.436423 3 N s
12 -4.085398 1 C py 188 -3.110668 7 N s
43 -2.966266 2 O s 101 -2.759087 4 C s
155 -2.491723 6 N s 99 2.404341 4 C py
73 2.359093 3 N px 14 2.173690 1 C s
Vector 82 Occ=0.000000D+00 E= 7.291611D-01
MO Center= -3.6D-01, 1.0D+00, 8.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.414010 4 C s 98 -5.166928 4 C px
101 4.564946 4 C s 130 -4.578931 5 O s
10 4.498110 1 C s 72 -4.287915 3 N s
43 -3.472647 2 O s 93 -3.151991 4 C s
160 -3.156321 6 N px 184 3.155911 7 N s
Vector 83 Occ=0.000000D+00 E= 7.518525D-01
MO Center= -2.3D-01, 2.0D-01, 2.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.540699 4 C s 43 6.508739 2 O s
14 -6.091039 1 C s 99 5.969663 4 C py
12 5.575465 1 C py 130 -4.619568 5 O s
159 -4.025804 6 N s 155 3.778584 6 N s
184 -3.756536 7 N s 11 2.634102 1 C px
Vector 84 Occ=0.000000D+00 E= 7.613067D-01
MO Center= 4.4D-01, 3.4D-01, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.984243 3 N s 159 -4.814720 6 N s
101 4.188968 4 C s 72 4.105672 3 N s
188 -3.873250 7 N s 99 3.362246 4 C py
11 3.266021 1 C px 98 2.615223 4 C px
39 2.410574 2 O s 14 -2.354219 1 C s
Vector 85 Occ=0.000000D+00 E= 7.814955D-01
MO Center= 6.5D-01, -2.5D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.386088 6 N s 184 5.476021 7 N s
159 -5.146898 6 N s 160 4.061480 6 N px
43 -3.912540 2 O s 226 -3.500450 10 H s
161 3.074591 6 N py 12 -2.733839 1 C py
97 2.741391 4 C s 151 -2.378846 6 N s
Vector 86 Occ=0.000000D+00 E= 7.909503D-01
MO Center= 2.2D-01, 7.6D-02, -1.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.092614 6 N s 97 -4.870899 4 C s
160 -2.986569 6 N px 184 2.934455 7 N s
10 -2.768426 1 C s 161 -2.594677 6 N py
39 2.574410 2 O s 188 -2.531387 7 N s
98 -2.439846 4 C px 226 2.308464 10 H s
Vector 87 Occ=0.000000D+00 E= 8.192835D-01
MO Center= 9.1D-02, -1.8D-01, -2.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.661732 3 N s 188 5.991645 7 N s
14 -5.165353 1 C s 101 4.760510 4 C s
184 -3.785475 7 N s 159 -3.751018 6 N s
72 -3.731006 3 N s 10 -3.556275 1 C s
130 2.296273 5 O s 64 -2.274269 3 N s
Vector 88 Occ=0.000000D+00 E= 8.358684D-01
MO Center= 8.9D-02, 1.9D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.690736 1 C s 184 -8.292346 7 N s
72 -7.930157 3 N s 73 -6.229953 3 N px
155 -5.884556 6 N s 97 5.312539 4 C s
160 -4.995759 6 N px 188 4.496723 7 N s
216 -4.268574 9 H s 68 2.951691 3 N s
Vector 89 Occ=0.000000D+00 E= 8.379684D-01
MO Center= 5.3D-01, -7.5D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.725787 7 N s 159 13.907567 6 N s
97 -8.556870 4 C s 68 8.028656 3 N s
14 6.697020 1 C s 101 -6.351453 4 C s
160 -5.924282 6 N px 161 -3.980422 6 N py
226 3.683474 10 H s 72 -3.022050 3 N s
Vector 90 Occ=0.000000D+00 E= 8.541234D-01
MO Center= 1.5D-01, -4.6D-01, 3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.783610 6 N s 188 -9.593898 7 N s
10 9.315218 1 C s 68 -7.394443 3 N s
14 5.282589 1 C s 155 -4.988846 6 N s
97 4.697028 4 C s 101 -4.029007 4 C s
130 -3.494294 5 O s 126 -2.499401 5 O s
Vector 91 Occ=0.000000D+00 E= 8.630486D-01
MO Center= 5.8D-01, -7.0D-03, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.651221 6 N s 188 -8.679195 7 N s
97 -4.729860 4 C s 101 -4.321956 4 C s
160 -3.492664 6 N px 161 -3.252048 6 N py
14 2.895010 1 C s 155 -2.540495 6 N s
184 2.220556 7 N s 226 2.227697 10 H s
Vector 92 Occ=0.000000D+00 E= 8.890879D-01
MO Center= 1.9D-01, -5.6D-01, 2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.625754 6 N s 159 -5.713612 6 N s
184 -5.149820 7 N s 97 -5.115985 4 C s
101 4.186372 4 C s 186 -3.284127 7 N py
14 -3.010487 1 C s 188 2.913972 7 N s
16 -2.865183 1 C py 156 -2.701262 6 N px
Vector 93 Occ=0.000000D+00 E= 9.157787D-01
MO Center= 4.8D-01, -8.4D-01, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.894311 6 N s 188 -14.034410 7 N s
101 -7.812139 4 C s 14 6.635813 1 C s
155 -6.277229 6 N s 190 -5.163430 7 N py
184 4.933750 7 N s 16 4.698215 1 C py
161 -3.252125 6 N py 186 2.936864 7 N py
Vector 94 Occ=0.000000D+00 E= 9.337050D-01
MO Center= -3.2D-03, 9.9D-02, -9.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.699786 7 N s 155 -8.908522 6 N s
10 -5.977767 1 C s 98 5.435854 4 C px
11 -5.104399 1 C px 185 -4.395527 7 N px
68 3.231047 3 N s 39 3.069755 2 O s
101 -2.388871 4 C s 180 -2.255500 7 N s
Vector 95 Occ=0.000000D+00 E= 9.457772D-01
MO Center= -2.2D-01, -4.8D-01, 1.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.300902 7 N s 184 13.032850 7 N s
159 12.093564 6 N s 14 8.354809 1 C s
101 -8.361586 4 C s 155 -7.142466 6 N s
10 -6.443905 1 C s 97 -4.594941 4 C s
68 4.292856 3 N s 161 -3.911010 6 N py
Vector 96 Occ=0.000000D+00 E= 9.854345D-01
MO Center= 8.4D-02, -7.0D-02, 3.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.779911 6 N s 188 -10.588885 7 N s
155 -9.253941 6 N s 99 -7.256694 4 C py
10 7.002221 1 C s 43 -6.995558 2 O s
130 5.946553 5 O s 184 5.638986 7 N s
68 -5.082639 3 N s 190 -4.957795 7 N py
Vector 97 Occ=0.000000D+00 E= 1.007186D+00
MO Center= -1.6D-01, -2.8D-01, -9.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.805145 2 O s 101 -4.415619 4 C s
188 -3.519712 7 N s 14 3.443600 1 C s
39 -3.399936 2 O s 10 -3.137322 1 C s
16 2.896073 1 C py 205 2.283559 8 H s
42 -1.982781 2 O pz 69 -1.676397 3 N px
Vector 98 Occ=0.000000D+00 E= 1.018416D+00
MO Center= 1.9D-02, 1.1D-01, -4.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.719066 4 C s 99 6.430963 4 C py
68 6.380772 3 N s 155 4.572557 6 N s
188 4.181450 7 N s 10 -4.029250 1 C s
130 -3.508407 5 O s 126 -3.404856 5 O s
14 -3.333100 1 C s 12 -3.299879 1 C py
Vector 99 Occ=0.000000D+00 E= 1.052716D+00
MO Center= -5.6D-01, -4.0D-01, -1.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.990752 3 N px 155 4.549101 6 N s
72 4.159570 3 N s 97 -3.616613 4 C s
39 3.350681 2 O s 184 3.286650 7 N s
10 -2.923352 1 C s 68 2.701692 3 N s
27 -2.316798 1 C dyy 215 2.243070 9 H s
Vector 100 Occ=0.000000D+00 E= 1.083060D+00
MO Center= -1.2D-01, 1.0D+00, -2.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.992061 4 C py 130 -5.510884 5 O s
68 5.118876 3 N s 69 4.578562 3 N px
159 4.271649 6 N s 101 -3.731706 4 C s
14 3.451187 1 C s 103 3.137324 4 C py
128 2.959628 5 O py 126 -2.764218 5 O s
Vector 101 Occ=0.000000D+00 E= 1.096995D+00
MO Center= -1.2D-01, 2.1D-01, -5.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.370275 4 C s 184 6.873182 7 N s
155 -6.096392 6 N s 99 -4.522204 4 C py
188 4.354784 7 N s 43 -4.267999 2 O s
11 -3.621777 1 C px 68 -3.445742 3 N s
159 -3.128997 6 N s 156 2.894941 6 N px
Vector 102 Occ=0.000000D+00 E= 1.106259D+00
MO Center= -1.3D-01, -3.5D-01, -1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.818494 7 N s 184 -6.404893 7 N s
159 6.226099 6 N s 10 5.570847 1 C s
156 -4.321871 6 N px 11 3.840572 1 C px
185 3.303473 7 N px 225 2.651131 10 H s
99 2.224040 4 C py 190 -2.094177 7 N py
Vector 103 Occ=0.000000D+00 E= 1.112429D+00
MO Center= -2.4D-01, -9.9D-01, -3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.013406 2 O s 101 -7.045454 4 C s
97 6.726236 4 C s 14 6.261714 1 C s
68 -6.253470 3 N s 16 6.038551 1 C py
188 -4.681579 7 N s 155 -4.064928 6 N s
39 -3.939450 2 O s 126 -3.662007 5 O s
Vector 104 Occ=0.000000D+00 E= 1.148007D+00
MO Center= -7.6D-01, -5.4D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.811959 7 N s 10 -7.649003 1 C s
159 -4.570783 6 N s 12 -3.897314 1 C py
39 -3.914242 2 O s 11 -3.644253 1 C px
72 3.243418 3 N s 14 -2.329300 1 C s
69 2.208321 3 N px 185 -2.051389 7 N px
Vector 105 Occ=0.000000D+00 E= 1.181988D+00
MO Center= -4.2D-01, 5.1D-01, -4.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.260967 2 O s 97 5.164731 4 C s
12 3.986338 1 C py 184 -3.284781 7 N s
68 -2.912619 3 N s 11 2.571870 1 C px
126 2.551872 5 O s 130 -2.512509 5 O s
69 -2.369700 3 N px 226 -2.072238 10 H s
Vector 106 Occ=0.000000D+00 E= 1.204900D+00
MO Center= -1.2D-01, 5.0D-01, -8.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.318048 7 N s 68 -5.599719 3 N s
97 5.583843 4 C s 10 -4.888138 1 C s
11 -4.631278 1 C px 99 -3.798635 4 C py
126 2.871964 5 O s 155 -2.859349 6 N s
157 2.098002 6 N py 159 -2.044708 6 N s
Vector 107 Occ=0.000000D+00 E= 1.219227D+00
MO Center= -2.3D-01, 1.6D+00, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.861333 2 O s 11 1.752719 1 C px
68 1.750707 3 N s 129 -1.637477 5 O pz
10 -1.592105 1 C s 126 -1.572256 5 O s
70 -1.419165 3 N py 97 -1.348510 4 C s
98 -1.293257 4 C px 71 -1.224937 3 N pz
Vector 108 Occ=0.000000D+00 E= 1.228469D+00
MO Center= -5.3D-02, 1.6D-01, 4.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.504134 1 C s 68 -5.728971 3 N s
12 4.014290 1 C py 184 -3.740532 7 N s
97 3.570506 4 C s 157 -2.795778 6 N py
156 2.664582 6 N px 126 -2.092890 5 O s
188 -2.005261 7 N s 29 -1.869149 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.250912D+00
MO Center= -1.7D-01, 8.9D-01, -7.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.521101 4 C s 188 5.730994 7 N s
126 -4.680986 5 O s 101 4.288059 4 C s
14 -4.080633 1 C s 159 -4.055082 6 N s
10 -3.414544 1 C s 39 2.573574 2 O s
68 -2.399717 3 N s 103 -2.089525 4 C py
Vector 110 Occ=0.000000D+00 E= 1.266321D+00
MO Center= -2.5D-01, -1.2D-01, 6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.793018 2 O s 68 -5.946059 3 N s
12 5.073880 1 C py 126 -4.164672 5 O s
98 -3.832543 4 C px 11 3.120608 1 C px
10 2.944552 1 C s 70 -2.933443 3 N py
157 2.600513 6 N py 159 -2.448402 6 N s
Vector 111 Occ=0.000000D+00 E= 1.292438D+00
MO Center= -1.3D-01, -2.0D-01, 4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.339004 2 O s 184 -6.663163 7 N s
11 6.093690 1 C px 97 -5.595323 4 C s
12 5.145313 1 C py 155 4.928201 6 N s
41 3.146074 2 O py 126 -2.851724 5 O s
99 2.809718 4 C py 98 -2.547164 4 C px
Vector 112 Occ=0.000000D+00 E= 1.297894D+00
MO Center= -3.0D-01, 6.9D-02, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.439010 1 C s 97 -9.572894 4 C s
159 8.340269 6 N s 188 -7.272962 7 N s
184 7.209877 7 N s 70 6.554821 3 N py
11 -4.658682 1 C px 155 -4.540620 6 N s
12 4.284941 1 C py 72 -3.703104 3 N s
Vector 113 Occ=0.000000D+00 E= 1.349742D+00
MO Center= 2.1D-01, -9.8D-02, 3.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.452909 5 O s 184 8.364388 7 N s
159 7.811845 6 N s 12 -7.430877 1 C py
10 6.332612 1 C s 157 6.317852 6 N py
188 -5.964394 7 N s 39 -5.900953 2 O s
99 -5.850283 4 C py 97 -4.278170 4 C s
Vector 114 Occ=0.000000D+00 E= 1.370920D+00
MO Center= 1.0D-01, 1.5D-01, -3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.644071 1 C s 68 -4.251205 3 N s
97 -3.541017 4 C s 69 -3.506185 3 N px
99 -2.890159 4 C py 126 2.851707 5 O s
12 2.767092 1 C py 155 -2.374600 6 N s
188 -2.327222 7 N s 216 -2.113405 9 H s
Vector 115 Occ=0.000000D+00 E= 1.391814D+00
MO Center= -4.5D-01, -1.5D+00, 2.8D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.680687 4 C s 12 -3.378884 1 C py
68 3.181994 3 N s 206 -2.795089 8 H s
157 -2.420765 6 N py 159 -2.240713 6 N s
10 -1.667094 1 C s 99 1.667208 4 C py
188 1.674825 7 N s 72 1.643721 3 N s
Vector 116 Occ=0.000000D+00 E= 1.427237D+00
MO Center= 1.0D-01, -1.8D-01, 3.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.766294 4 C s 10 9.585424 1 C s
68 6.660372 3 N s 159 -6.560296 6 N s
99 6.274335 4 C py 184 -5.709387 7 N s
101 5.190752 4 C s 126 -4.379433 5 O s
130 -4.097620 5 O s 6 -3.382770 1 C s
Vector 117 Occ=0.000000D+00 E= 1.444515D+00
MO Center= 6.1D-02, 6.6D-01, -7.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -10.549446 5 O s 99 10.135048 4 C py
155 7.095365 6 N s 10 5.784014 1 C s
159 5.482783 6 N s 98 -4.822740 4 C px
130 -4.565953 5 O s 69 4.142494 3 N px
156 -3.131687 6 N px 128 3.044953 5 O py
Vector 118 Occ=0.000000D+00 E= 1.464771D+00
MO Center= -9.1D-01, 1.8D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -7.541280 5 O s 99 7.285473 4 C py
216 -5.029615 9 H s 156 -4.122818 6 N px
68 3.984433 3 N s 159 3.655295 6 N s
72 3.495415 3 N s 97 -3.274383 4 C s
160 -3.146118 6 N px 73 -3.039244 3 N px
Vector 119 Occ=0.000000D+00 E= 1.487313D+00
MO Center= 1.8D-02, 6.5D-02, -9.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.195551 1 C s 39 4.600708 2 O s
188 -4.191256 7 N s 155 -4.147202 6 N s
6 -3.547915 1 C s 24 -3.100274 1 C dxx
14 3.062332 1 C s 27 -2.877559 1 C dyy
98 2.635971 4 C px 68 2.299014 3 N s
Vector 120 Occ=0.000000D+00 E= 1.523664D+00
MO Center= 2.3D-01, 6.4D-01, 3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.111284 4 C s 184 7.020542 7 N s
126 6.569484 5 O s 93 -4.514116 4 C s
159 -4.364800 6 N s 157 4.331073 6 N py
99 -4.224931 4 C py 114 -4.049870 4 C dyy
101 3.795485 4 C s 72 -3.242892 3 N s
Vector 121 Occ=0.000000D+00 E= 1.548070D+00
MO Center= -2.0D-01, -1.1D-01, -1.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.554887 4 C s 68 -6.574121 3 N s
69 -5.453560 3 N px 70 -5.368011 3 N py
99 -5.288741 4 C py 10 5.158993 1 C s
156 4.651026 6 N px 24 -3.496831 1 C dxx
155 -3.509776 6 N s 14 3.424538 1 C s
Vector 122 Occ=0.000000D+00 E= 1.552426D+00
MO Center= -1.5D-01, 6.4D-01, 3.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.876421 4 C s 10 11.524743 1 C s
72 -9.723503 3 N s 68 -9.240135 3 N s
99 -6.298721 4 C py 101 5.198599 4 C s
126 5.115596 5 O s 93 -5.089204 4 C s
69 -4.812822 3 N px 159 -4.673935 6 N s
Vector 123 Occ=0.000000D+00 E= 1.576974D+00
MO Center= 3.5D-01, 2.0D-01, 5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.899206 4 C s 155 -6.816417 6 N s
126 6.739364 5 O s 156 6.753428 6 N px
99 -6.698328 4 C py 10 -6.539756 1 C s
159 -6.443308 6 N s 188 6.318920 7 N s
225 -5.265653 10 H s 98 4.853429 4 C px
Vector 124 Occ=0.000000D+00 E= 1.622532D+00
MO Center= -4.7D-01, 6.2D-02, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.205340 6 N s 84 2.032153 3 N dxz
69 -1.645777 3 N px 126 -1.644805 5 O s
11 1.602858 1 C px 97 -1.589057 4 C s
73 1.578427 3 N px 215 -1.563266 9 H s
70 -1.433190 3 N py 99 1.367025 4 C py
Vector 125 Occ=0.000000D+00 E= 1.635902D+00
MO Center= 9.6D-02, -5.6D-02, 1.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.711640 6 N s 68 -5.267098 3 N s
156 -4.847959 6 N px 69 -3.748597 3 N px
184 3.133368 7 N s 98 -2.951734 4 C px
215 -2.437566 9 H s 10 2.279784 1 C s
11 -2.174527 1 C px 64 2.158082 3 N s
Vector 126 Occ=0.000000D+00 E= 1.642574D+00
MO Center= 2.2D-01, -3.2D-02, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.591851 2 O s 10 2.259371 1 C s
184 -1.915244 7 N s 97 1.789805 4 C s
24 -1.750424 1 C dxx 70 -1.749877 3 N py
6 -1.710320 1 C s 200 1.616612 7 N dxz
26 1.589781 1 C dxz 27 -1.521181 1 C dyy
Vector 127 Occ=0.000000D+00 E= 1.725356D+00
MO Center= 5.3D-01, 9.4D-02, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.024231 1 C s 184 -1.901961 7 N s
68 -1.882326 3 N s 202 1.575748 7 N dyz
173 1.498198 6 N dyz 101 1.224784 4 C s
187 1.193229 7 N pz 171 1.138417 6 N dxz
12 1.091320 1 C py 69 -1.003327 3 N px
Vector 128 Occ=0.000000D+00 E= 1.732435D+00
MO Center= -1.3D-01, 1.2D+00, 2.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.483058 3 N s 12 -5.138837 1 C py
184 4.833730 7 N s 69 4.701756 3 N px
10 -4.365132 1 C s 72 3.144465 3 N s
155 3.051308 6 N s 156 -2.886052 6 N px
215 2.381115 9 H s 93 -1.931962 4 C s
Vector 129 Occ=0.000000D+00 E= 1.820185D+00
MO Center= 2.3D-01, 1.3D-01, 2.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.272497 3 N s 97 -6.933292 4 C s
184 4.224495 7 N s 10 -4.088633 1 C s
155 2.973331 6 N s 157 2.764016 6 N py
69 2.566744 3 N px 98 -2.330254 4 C px
6 -2.228492 1 C s 185 -1.996161 7 N px
Vector 130 Occ=0.000000D+00 E= 1.851264D+00
MO Center= -3.8D-01, -6.9D-01, -2.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.439529 6 N s 10 -2.117969 1 C s
70 -1.822955 3 N py 101 -1.714031 4 C s
97 -1.589867 4 C s 83 -1.556439 3 N dxy
98 -1.483779 4 C px 12 -1.414968 1 C py
186 -1.358632 7 N py 112 1.284667 4 C dxy
Vector 131 Occ=0.000000D+00 E= 1.873106D+00
MO Center= -9.3D-02, 1.2D-02, -2.3D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.076465 7 N s 10 -7.527888 1 C s
14 -5.436758 1 C s 159 -5.235828 6 N s
101 5.186039 4 C s 11 -4.984672 1 C px
188 4.629566 7 N s 185 -3.813210 7 N px
70 3.589892 3 N py 68 3.373533 3 N s
Vector 132 Occ=0.000000D+00 E= 1.925703D+00
MO Center= 5.0D-01, -5.3D-01, 5.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.826620 7 N s 155 -9.055640 6 N s
186 6.206236 7 N py 10 -5.703853 1 C s
157 5.199269 6 N py 188 -4.822068 7 N s
159 4.756536 6 N s 12 -4.427391 1 C py
185 -3.694767 7 N px 180 -3.512424 7 N s
Vector 133 Occ=0.000000D+00 E= 1.953452D+00
MO Center= -2.6D-02, 3.3D-01, -2.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.858528 3 N s 155 4.006475 6 N s
39 2.923839 2 O s 215 -2.791979 9 H s
27 -2.686592 1 C dyy 87 -2.414003 3 N dzz
72 -2.201764 3 N s 184 2.147643 7 N s
24 -1.928724 1 C dxx 97 -1.913972 4 C s
Vector 134 Occ=0.000000D+00 E= 1.982416D+00
MO Center= -1.1D-02, 1.0D-01, 3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.325523 6 N s 68 5.841831 3 N s
159 -4.718423 6 N s 188 2.510641 7 N s
12 -2.015327 1 C py 101 2.002987 4 C s
10 -1.955464 1 C s 174 -1.865867 6 N dzz
97 -1.711537 4 C s 151 -1.676798 6 N s
Vector 135 Occ=0.000000D+00 E= 2.013971D+00
MO Center= 1.2D-01, -1.2D-01, 1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.355453 7 N s 68 -5.788028 3 N s
11 -5.728415 1 C px 185 -4.609873 7 N px
155 -4.529377 6 N s 188 4.216771 7 N s
159 -3.881562 6 N s 156 3.163933 6 N px
98 3.104075 4 C px 112 -2.178617 4 C dxy
Vector 136 Occ=0.000000D+00 E= 2.027912D+00
MO Center= 1.9D-01, 5.3D-02, -2.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.247640 6 N s 68 -8.903691 3 N s
184 -8.315623 7 N s 159 -8.206327 6 N s
188 4.337700 7 N s 101 3.532492 4 C s
72 3.376344 3 N s 14 -3.139251 1 C s
160 3.079923 6 N px 225 -2.806040 10 H s
Vector 137 Occ=0.000000D+00 E= 2.040656D+00
MO Center= -2.7D-02, -6.6D-01, -4.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.793820 6 N s 155 7.140499 6 N s
68 -4.606951 3 N s 188 4.327990 7 N s
97 3.478974 4 C s 225 -3.081094 10 H s
184 2.973781 7 N s 161 2.643835 6 N py
101 2.578175 4 C s 160 2.575415 6 N px
Vector 138 Occ=0.000000D+00 E= 2.129552D+00
MO Center= 2.5D-02, 2.4D-01, -7.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.529982 7 N s 215 5.115469 9 H s
225 4.718354 10 H s 114 4.673448 4 C dyy
82 -3.738649 3 N dxx 126 -3.539104 5 O s
10 -3.520636 1 C s 39 -3.362056 2 O s
155 -2.957951 6 N s 159 2.940127 6 N s
Vector 139 Occ=0.000000D+00 E= 2.151144D+00
MO Center= 3.4D-01, 1.7D-01, 1.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.710899 7 N s 159 -5.174226 6 N s
114 -4.008434 4 C dyy 186 -3.275926 7 N py
10 -2.954310 1 C s 68 2.875451 3 N s
43 2.629696 2 O s 99 2.588064 4 C py
190 2.586417 7 N py 172 2.458002 6 N dyy
Vector 140 Occ=0.000000D+00 E= 2.200222D+00
MO Center= -2.7D-01, -3.6D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.214289 7 N s 39 5.071324 2 O s
184 4.978800 7 N s 205 -4.296217 8 H s
68 -2.947995 3 N s 42 2.406674 2 O pz
25 2.127604 1 C dxy 159 2.036368 6 N s
115 1.939548 4 C dyz 64 1.874711 3 N s
Vector 141 Occ=0.000000D+00 E= 2.214412D+00
MO Center= 2.7D-01, -5.0D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.702180 7 N s 188 -9.754759 7 N s
159 5.874400 6 N s 155 -5.671206 6 N s
68 -5.199940 3 N s 101 -4.020130 4 C s
14 3.959955 1 C s 25 3.535783 1 C dxy
39 -3.327393 2 O s 180 -2.917085 7 N s
Vector 142 Occ=0.000000D+00 E= 2.246555D+00
MO Center= -2.1D-01, -2.2D-01, -1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.009988 2 O s 205 -3.641426 8 H s
184 3.094575 7 N s 188 -2.312687 7 N s
115 -1.809144 4 C dyz 42 1.623640 2 O pz
201 -1.594766 7 N dyy 12 1.490274 1 C py
180 -1.338675 7 N s 24 1.314227 1 C dxx
Vector 143 Occ=0.000000D+00 E= 2.281054D+00
MO Center= 1.2D-01, -2.1D-01, 1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.554026 6 N s 188 -3.352192 7 N s
184 3.275721 7 N s 205 3.224362 8 H s
14 2.915121 1 C s 43 2.887141 2 O s
12 2.659065 1 C py 10 -2.486719 1 C s
114 -2.196318 4 C dyy 215 -2.195795 9 H s
Vector 144 Occ=0.000000D+00 E= 2.308765D+00
MO Center= -1.8D-01, -4.4D-01, -5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.783182 6 N s 215 3.808635 9 H s
159 -3.168699 6 N s 27 3.101308 1 C dyy
188 2.974514 7 N s 25 2.959243 1 C dxy
199 2.448954 7 N dxy 184 -2.388080 7 N s
205 -2.267366 8 H s 24 -2.102158 1 C dxx
Vector 145 Occ=0.000000D+00 E= 2.379932D+00
MO Center= 7.9D-02, 1.2D-01, 4.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.475691 6 N s 39 -5.155469 2 O s
188 -5.039841 7 N s 215 4.406731 9 H s
225 -4.181457 10 H s 155 -4.082099 6 N s
72 -3.745277 3 N s 112 3.439953 4 C dxy
169 3.423106 6 N dxx 82 -3.350686 3 N dxx
Vector 146 Occ=0.000000D+00 E= 2.478976D+00
MO Center= -1.7D-01, -9.2D-01, 8.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.996821 2 O s 12 5.352449 1 C py
225 -5.032505 10 H s 41 3.476008 2 O py
156 3.398005 6 N px 11 2.828884 1 C px
169 2.411127 6 N dxx 6 -2.197183 1 C s
157 2.142745 6 N py 184 -2.123161 7 N s
Vector 147 Occ=0.000000D+00 E= 2.615370D+00
MO Center= -4.0D-01, -9.1D-01, -1.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.362545 2 O s 25 -4.118314 1 C dxy
99 2.525881 4 C py 24 -2.439498 1 C dxx
126 -2.409059 5 O s 159 2.384277 6 N s
12 2.344923 1 C py 188 -2.322300 7 N s
205 -2.152922 8 H s 14 1.825784 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668779D+00
MO Center= -6.0D-02, 1.2D+00, -1.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.093416 4 C dxy 159 -3.110611 6 N s
188 3.011049 7 N s 101 2.896689 4 C s
14 -2.686979 1 C s 155 2.406059 6 N s
25 2.366203 1 C dxy 16 -1.859543 1 C py
172 -1.845407 6 N dyy 39 -1.834981 2 O s
Vector 149 Occ=0.000000D+00 E= 2.705125D+00
MO Center= -3.5D-01, 1.1D+00, -4.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.184559 5 O s 99 -6.036620 4 C py
128 -5.379401 5 O py 39 -4.233737 2 O s
93 -4.058967 4 C s 184 3.980840 7 N s
12 -3.958046 1 C py 114 -3.783559 4 C dyy
155 -3.672625 6 N s 97 -3.007022 4 C s
Vector 150 Occ=0.000000D+00 E= 2.759413D+00
MO Center= -5.3D-01, -1.1D+00, 1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.414196 5 O s 184 3.782511 7 N s
99 -3.402258 4 C py 10 -2.897944 1 C s
128 -2.889549 5 O py 12 -2.650472 1 C py
97 -2.465750 4 C s 93 -2.141100 4 C s
39 -1.945607 2 O s 205 -1.732731 8 H s
Vector 151 Occ=0.000000D+00 E= 2.900286D+00
MO Center= -1.6D-01, 2.9D-01, -3.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.760186 3 N px 215 1.579348 9 H s
96 1.400491 4 C pz 10 -1.208595 1 C s
126 -1.197275 5 O s 9 1.186723 1 C pz
99 1.165405 4 C py 97 -1.109541 4 C s
92 -0.983402 4 C pz 184 0.839212 7 N s
Vector 152 Occ=0.000000D+00 E= 2.945928D+00
MO Center= -2.4D-01, -7.5D-02, -4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.607661 6 N s 9 -1.401548 1 C pz
188 -1.401894 7 N s 96 1.280147 4 C pz
39 -1.204356 2 O s 126 1.100289 5 O s
101 -0.995484 4 C s 5 0.941947 1 C pz
68 0.936626 3 N s 206 0.902433 8 H s
Vector 153 Occ=0.000000D+00 E= 3.054649D+00
MO Center= -2.9D-01, 3.7D-01, -3.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.455394 9 H s 225 -4.246004 10 H s
69 4.123536 3 N px 156 3.615539 6 N px
159 -3.463111 6 N s 184 3.092629 7 N s
188 2.641672 7 N s 72 1.780496 3 N s
101 1.748750 4 C s 11 -1.675410 1 C px
Vector 154 Occ=0.000000D+00 E= 3.183740D+00
MO Center= -2.0D-01, -1.0D-01, -7.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.938659 2 O s 126 4.724650 5 O s
184 -4.163923 7 N s 43 -3.466663 2 O s
10 2.873374 1 C s 114 -2.087797 4 C dyy
130 -2.012798 5 O s 159 1.997618 6 N s
72 1.797833 3 N s 225 1.704641 10 H s
Vector 155 Occ=0.000000D+00 E= 3.213208D+00
MO Center= -2.7D-01, 2.0D+00, -3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.706304 5 O s 99 -4.484613 4 C py
155 -3.800085 6 N s 184 3.540293 7 N s
143 -2.764198 5 O dyy 145 -2.737653 5 O dzz
140 -2.626067 5 O dxx 39 -2.544930 2 O s
122 -2.348611 5 O s 157 2.100942 6 N py
Vector 156 Occ=0.000000D+00 E= 3.254567D+00
MO Center= -5.3D-01, -1.2D+00, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.207785 2 O s 126 -3.864180 5 O s
43 -2.968981 2 O s 12 2.869492 1 C py
58 -2.365501 2 O dzz 114 2.266968 4 C dyy
69 -2.214079 3 N px 53 -2.156614 2 O dxx
101 2.166469 4 C s 56 -2.102448 2 O dyy
Vector 157 Occ=0.000000D+00 E= 3.281995D+00
MO Center= -1.1D-01, 5.6D-02, -3.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.019659 5 O s 184 2.013125 7 N s
157 1.539676 6 N py 99 -1.430030 4 C py
20 -1.355298 1 C dxz 155 -1.298479 6 N s
107 1.122387 4 C dxz 68 -1.077678 3 N s
26 0.923883 1 C dxz 72 -0.885069 3 N s
Vector 158 Occ=0.000000D+00 E= 3.323376D+00
MO Center= -1.3D-01, 5.1D-01, -4.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.272356 7 N s 126 1.548255 5 O s
39 -1.388900 2 O s 72 -1.353603 3 N s
97 -1.313574 4 C s 107 -1.313369 4 C dxz
11 -1.212886 1 C px 43 1.047645 2 O s
156 0.985482 6 N px 113 0.973270 4 C dxz
Vector 159 Occ=0.000000D+00 E= 3.365396D+00
MO Center= -2.7D-01, 2.1D-02, -8.4D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.043800 1 C s 184 -2.606116 7 N s
126 -1.753442 5 O s 68 -1.571991 3 N s
99 1.575499 4 C py 12 1.542397 1 C py
109 -1.070740 4 C dyz 39 1.026362 2 O s
25 -0.983136 1 C dxy 29 -0.867995 1 C dzz
Vector 160 Occ=0.000000D+00 E= 3.395951D+00
MO Center= -2.5D-01, 4.8D-01, -3.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.083285 4 C s 68 -4.465582 3 N s
99 -2.832398 4 C py 155 -2.828726 6 N s
184 1.713971 7 N s 11 -1.695386 1 C px
159 -1.376263 6 N s 116 -1.342138 4 C dzz
95 1.286508 4 C py 130 1.282386 5 O s
Vector 161 Occ=0.000000D+00 E= 3.438844D+00
MO Center= -1.2D-01, -2.0D-01, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.747742 7 N s 155 -4.540231 6 N s
126 3.458958 5 O s 10 -3.087758 1 C s
11 -2.858493 1 C px 99 -2.730781 4 C py
98 1.820475 4 C px 25 -1.559110 1 C dxy
112 -1.346937 4 C dxy 185 -1.352572 7 N px
Vector 162 Occ=0.000000D+00 E= 3.447832D+00
MO Center= -1.5D-01, 4.1D-01, -4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.299850 3 N s 155 -3.250138 6 N s
10 3.014914 1 C s 156 2.756306 6 N px
225 -2.504185 10 H s 99 -2.369355 4 C py
12 2.275450 1 C py 69 -1.980871 3 N px
97 1.898136 4 C s 98 1.828891 4 C px
Vector 163 Occ=0.000000D+00 E= 3.491289D+00
MO Center= -1.6D-01, -4.6D-01, 6.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.287763 2 O s 68 1.879314 3 N s
22 1.572826 1 C dyz 28 -1.523565 1 C dyz
10 -1.316817 1 C s 69 0.968594 3 N px
43 -0.916409 2 O s 109 0.806512 4 C dyz
94 0.750942 4 C px 115 -0.752119 4 C dyz
Vector 164 Occ=0.000000D+00 E= 3.525574D+00
MO Center= -1.8D-01, 5.2D-01, -4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.267523 3 N s 69 2.617515 3 N px
112 -2.627547 4 C dxy 97 -2.554272 4 C s
99 2.170246 4 C py 98 2.134379 4 C px
94 1.998687 4 C px 72 1.874680 3 N s
70 1.822701 3 N py 27 -1.530156 1 C dyy
Vector 165 Occ=0.000000D+00 E= 3.551002D+00
MO Center= 2.5D-03, -2.9D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.030422 1 C s 68 -3.602648 3 N s
72 -3.411209 3 N s 69 -3.172922 3 N px
159 2.799698 6 N s 155 -2.650983 6 N s
215 -2.436934 9 H s 126 2.205230 5 O s
70 2.160964 3 N py 25 -1.925090 1 C dxy
Vector 166 Occ=0.000000D+00 E= 3.573054D+00
MO Center= -2.4D-01, 3.3D-01, -3.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.381573 4 C s 155 -3.455831 6 N s
70 -2.531019 3 N py 10 -2.495081 1 C s
188 2.230117 7 N s 99 -2.167444 4 C py
126 1.922586 5 O s 72 -1.893882 3 N s
215 -1.865074 9 H s 39 -1.752005 2 O s
Vector 167 Occ=0.000000D+00 E= 3.647819D+00
MO Center= 1.1D-01, -3.5D-01, 1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.433557 2 O s 184 -3.252604 7 N s
10 -2.446361 1 C s 11 1.896029 1 C px
155 1.905429 6 N s 7 1.839990 1 C px
185 1.677139 7 N px 8 1.592226 1 C py
41 1.555380 2 O py 27 -1.290811 1 C dyy
Vector 168 Occ=0.000000D+00 E= 3.678464D+00
MO Center= -1.7D-01, -8.8D-02, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.773687 5 O s 184 4.756219 7 N s
10 -3.634349 1 C s 188 3.596997 7 N s
159 -3.267442 6 N s 155 -2.868379 6 N s
39 -2.823993 2 O s 68 -2.358679 3 N s
99 -2.344015 4 C py 7 -2.156640 1 C px
Vector 169 Occ=0.000000D+00 E= 3.708170D+00
MO Center= 5.2D-01, 9.8D-02, 1.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.208926 7 N s 39 2.923698 2 O s
155 2.101199 6 N s 156 -1.611705 6 N px
97 -1.585609 4 C s 8 1.451964 1 C py
185 1.390454 7 N px 25 -1.256754 1 C dxy
159 1.246115 6 N s 11 1.204970 1 C px
Vector 170 Occ=0.000000D+00 E= 3.761806D+00
MO Center= -2.5D-01, -9.5D-02, 7.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.287188 5 O s 97 2.274470 4 C s
68 -2.206503 3 N s 10 2.070432 1 C s
99 -2.060943 4 C py 155 -1.735723 6 N s
156 1.419944 6 N px 95 -1.264203 4 C py
69 -1.236966 3 N px 128 -1.225539 5 O py
Vector 171 Occ=0.000000D+00 E= 3.796996D+00
MO Center= -6.6D-01, -1.9D+00, 4.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.976372 6 N s 184 -1.986585 7 N s
126 -1.909449 5 O s 188 -1.896557 7 N s
10 1.524741 1 C s 155 1.424246 6 N s
12 1.416923 1 C py 99 1.250850 4 C py
25 -1.213095 1 C dxy 97 -1.036510 4 C s
Vector 172 Occ=0.000000D+00 E= 3.874493D+00
MO Center= -3.4D-01, 5.4D-02, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.866135 3 N s 99 4.110136 4 C py
155 3.571095 6 N s 126 -3.477953 5 O s
69 3.411434 3 N px 97 -3.175345 4 C s
72 2.809028 3 N s 10 -2.488655 1 C s
12 -2.111132 1 C py 156 -1.865521 6 N px
Vector 173 Occ=0.000000D+00 E= 3.906328D+00
MO Center= 4.1D-01, 6.9D-01, 3.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.363181 4 C s 184 2.944239 7 N s
188 1.897103 7 N s 111 -1.728290 4 C dxx
226 -1.714273 10 H s 93 -1.666093 4 C s
112 -1.625134 4 C dxy 157 1.606137 6 N py
114 1.428587 4 C dyy 160 1.329803 6 N px
Vector 174 Occ=0.000000D+00 E= 3.963325D+00
MO Center= 9.1D-01, 1.8D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.366630 7 N s 97 1.440735 4 C s
156 1.300888 6 N px 159 -1.269925 6 N s
126 1.227234 5 O s 68 -1.184325 3 N s
99 -1.175961 4 C py 225 -1.143926 10 H s
155 -1.132320 6 N s 157 1.110599 6 N py
Vector 175 Occ=0.000000D+00 E= 3.965314D+00
MO Center= -5.5D-01, -2.3D+00, 4.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.204136 4 C s 39 1.171955 2 O s
126 -1.034996 5 O s 101 -0.993745 4 C s
12 0.960873 1 C py 10 -0.918642 1 C s
209 -0.872526 8 H py 159 0.783067 6 N s
56 -0.753991 2 O dyy 93 0.741223 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052117D+00
MO Center= -1.2D-01, 1.5D-01, -3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.243851 3 N s 39 -1.698013 2 O s
25 1.675414 1 C dxy 216 1.604460 9 H s
12 -1.445634 1 C py 69 1.405142 3 N px
73 1.340949 3 N px 226 -1.309296 10 H s
70 -1.254837 3 N py 99 1.246456 4 C py
Vector 177 Occ=0.000000D+00 E= 4.086704D+00
MO Center= -2.7D-01, -4.4D-02, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.946758 1 C s 25 1.309822 1 C dxy
72 -1.226715 3 N s 67 -1.045293 3 N pz
69 -1.028525 3 N px 215 -0.983427 9 H s
70 -0.977007 3 N py 98 -0.979890 4 C px
159 0.969456 6 N s 157 0.935121 6 N py
Vector 178 Occ=0.000000D+00 E= 4.108016D+00
MO Center= 6.9D-01, 2.0D-01, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.850114 6 N s 68 1.782786 3 N s
97 -1.622772 4 C s 99 1.568549 4 C py
157 -1.411157 6 N py 10 -1.280503 1 C s
25 -1.190072 1 C dxy 69 1.100295 3 N px
158 -1.025047 6 N pz 156 -1.014255 6 N px
Vector 179 Occ=0.000000D+00 E= 4.125604D+00
MO Center= -4.0D-02, 2.3D-01, 5.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.521793 6 N s 68 2.394100 3 N s
98 -2.199837 4 C px 126 -2.141571 5 O s
97 -1.931723 4 C s 157 1.926028 6 N py
99 1.836830 4 C py 12 -1.822362 1 C py
155 1.807052 6 N s 156 -1.628402 6 N px
Vector 180 Occ=0.000000D+00 E= 4.192983D+00
MO Center= 1.6D-01, -8.5D-01, 1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.324155 3 N s 155 -2.145553 6 N s
25 1.658390 1 C dxy 93 1.497994 4 C s
111 1.435592 4 C dxx 226 -1.415315 10 H s
27 1.316551 1 C dyy 156 1.236645 6 N px
101 -1.180153 4 C s 169 -1.135059 6 N dxx
Vector 181 Occ=0.000000D+00 E= 4.208376D+00
MO Center= -4.9D-01, -6.6D-01, 5.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.589141 3 N s 155 2.818674 6 N s
184 2.551747 7 N s 69 2.381370 3 N px
12 -2.039423 1 C py 10 -1.984509 1 C s
156 -1.537565 6 N px 98 -1.518582 4 C px
27 -1.364984 1 C dyy 111 -1.292731 4 C dxx
Vector 182 Occ=0.000000D+00 E= 4.260976D+00
MO Center= -5.8D-01, -1.7D-01, -2.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.834026 4 C py 155 2.568951 6 N s
68 2.317831 3 N s 70 2.169506 3 N py
114 -2.154293 4 C dyy 10 1.681018 1 C s
97 -1.606743 4 C s 83 1.535273 3 N dxy
156 -1.522397 6 N px 95 1.494939 4 C py
Vector 183 Occ=0.000000D+00 E= 4.311066D+00
MO Center= 4.7D-01, 5.3D-01, 3.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.041974 4 C s 68 4.616605 3 N s
69 3.230880 3 N px 156 -3.096016 6 N px
114 -2.531780 4 C dyy 155 2.433947 6 N s
99 2.398688 4 C py 10 -1.955586 1 C s
112 1.571719 4 C dxy 184 1.576077 7 N s
Vector 184 Occ=0.000000D+00 E= 4.879531D+00
MO Center= 1.9D-01, 3.5D-02, 2.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.875809 7 N s 80 1.251602 3 N dyz
167 0.991070 6 N dyz 173 -0.864077 6 N dyz
86 -0.840041 3 N dyz 196 0.807836 7 N dyz
11 -0.795577 1 C px 97 0.784389 4 C s
202 -0.710432 7 N dyz 155 -0.623698 6 N s
Vector 185 Occ=0.000000D+00 E= 4.898654D+00
MO Center= 7.9D-01, -5.5D-01, 5.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.434566 7 N s 6 -3.076873 1 C s
24 -2.467678 1 C dxx 27 -2.053695 1 C dyy
181 -1.881469 7 N px 185 -1.844213 7 N px
7 -1.625893 1 C px 10 1.617811 1 C s
198 1.576496 7 N dxx 39 1.465214 2 O s
Vector 186 Occ=0.000000D+00 E= 4.909125D+00
MO Center= 1.1D+00, 1.2D-01, 7.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.230340 6 N dxz 167 -0.980769 6 N dyz
171 -0.932201 6 N dxz 194 0.911956 7 N dxz
6 -0.657328 1 C s 173 0.653500 6 N dyz
196 0.607678 7 N dyz 184 0.603338 7 N s
93 0.580282 4 C s 200 -0.575985 7 N dxz
Vector 187 Occ=0.000000D+00 E= 4.952164D+00
MO Center= 4.4D-01, -4.2D-01, 3.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.262038 1 C s 97 -1.516463 4 C s
184 -1.470078 7 N s 196 1.343603 7 N dyz
155 1.147529 6 N s 6 -1.139041 1 C s
93 1.100112 4 C s 202 -1.096483 7 N dyz
83 -0.993505 3 N dxy 66 -0.956446 3 N py
Vector 188 Occ=0.000000D+00 E= 4.964692D+00
MO Center= 4.7D-01, -2.8D-01, 2.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.878510 1 C s 97 -1.977881 4 C s
184 -1.919599 7 N s 155 1.853804 6 N s
93 1.110780 4 C s 6 -1.069741 1 C s
66 -1.050559 3 N py 194 0.927918 7 N dxz
95 -0.919822 4 C py 83 -0.906349 3 N dxy
Vector 189 Occ=0.000000D+00 E= 5.013783D+00
MO Center= 2.5D-01, 3.9D-01, 1.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.576276 6 N s 97 -1.482095 4 C s
68 1.380771 3 N s 184 -1.321191 7 N s
167 -1.175896 6 N dyz 157 -1.166180 6 N py
80 1.104006 3 N dyz 70 1.088544 3 N py
86 -1.017540 3 N dyz 173 1.010660 6 N dyz
Vector 190 Occ=0.000000D+00 E= 5.057574D+00
MO Center= -5.8D-01, 9.0D-02, -3.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.398502 3 N s 184 2.272868 7 N s
69 1.618716 3 N px 10 -1.468525 1 C s
78 1.421425 3 N dxz 84 -1.376185 3 N dxz
12 -1.147007 1 C py 185 -0.833655 7 N px
87 -0.747508 3 N dzz 114 -0.744577 4 C dyy
Vector 191 Occ=0.000000D+00 E= 5.078071D+00
MO Center= 2.8D-01, 1.1D-01, 1.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.767531 7 N s 68 2.351808 3 N s
97 -2.028250 4 C s 157 1.655182 6 N py
10 -1.488200 1 C s 188 -1.367721 7 N s
159 1.193440 6 N s 186 1.173025 7 N py
225 -1.167156 10 H s 126 1.102230 5 O s
Vector 192 Occ=0.000000D+00 E= 5.090399D+00
MO Center= 4.4D-01, 1.6D-01, 3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.005400 7 N s 184 1.842307 7 N s
159 1.705000 6 N s 157 1.575956 6 N py
155 -1.429107 6 N s 186 1.372485 7 N py
68 1.292694 3 N s 97 -1.031615 4 C s
126 1.019216 5 O s 165 -0.988171 6 N dxz
Vector 193 Occ=0.000000D+00 E= 5.114280D+00
MO Center= -4.3D-02, 2.6D-01, -6.9D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.279672 1 C s 184 -2.285151 7 N s
215 1.972773 9 H s 155 -1.947137 6 N s
65 1.334589 3 N px 188 -1.338306 7 N s
97 1.302133 4 C s 159 1.301095 6 N s
84 -1.079180 3 N dxz 185 1.083495 7 N px
Vector 194 Occ=0.000000D+00 E= 5.121466D+00
MO Center= -6.1D-01, -9.9D-01, -8.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.392887 3 N s 97 -1.885215 4 C s
12 -1.402593 1 C py 69 1.216457 3 N px
64 -1.031137 3 N s 99 1.015875 4 C py
6 -1.009288 1 C s 36 0.953307 2 O px
24 -0.922261 1 C dxx 82 -0.917637 3 N dxx
Vector 195 Occ=0.000000D+00 E= 5.140224D+00
MO Center= 6.4D-01, 3.4D-01, 5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.687896 6 N s 170 -2.092098 6 N dxy
68 -2.066973 3 N s 157 1.781562 6 N py
126 1.547437 5 O s 98 -1.538582 4 C px
14 -1.401813 1 C s 156 -1.359133 6 N px
93 -1.347038 4 C s 101 1.225433 4 C s
Vector 196 Occ=0.000000D+00 E= 5.207329D+00
MO Center= -3.3D-01, 2.1D+00, -6.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.486551 5 O pz 121 -1.201918 5 O pz
129 -0.873745 5 O pz 97 0.774961 4 C s
10 0.610365 1 C s 184 -0.600703 7 N s
101 0.515004 4 C s 133 0.503745 5 O pz
171 0.494002 6 N dxz 84 -0.483945 3 N dxz
Vector 197 Occ=0.000000D+00 E= 5.236576D+00
MO Center= -2.6D-01, 1.6D-01, -9.0D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.010556 7 N s 83 -2.727218 3 N dxy
99 -2.112576 4 C py 126 1.882911 5 O s
170 -1.748088 6 N dxy 12 -1.609679 1 C py
77 1.536122 3 N dxy 199 -1.398154 7 N dxy
157 1.366850 6 N py 155 -1.316346 6 N s
Vector 198 Occ=0.000000D+00 E= 5.276863D+00
MO Center= 8.1D-01, -1.6D-01, 5.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.010119 6 N s 184 -5.905024 7 N s
159 -2.735654 6 N s 186 -2.588944 7 N py
39 2.085334 2 O s 12 2.045255 1 C py
188 1.835235 7 N s 199 1.733484 7 N dxy
190 1.417354 7 N py 11 1.340858 1 C px
Vector 199 Occ=0.000000D+00 E= 5.305705D+00
MO Center= 9.1D-01, 1.9D-01, 7.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.074381 6 N s 99 1.968120 4 C py
184 -1.877128 7 N s 101 1.507005 4 C s
186 -1.392009 7 N py 156 -1.270353 6 N px
130 -1.227574 5 O s 170 -1.192669 6 N dxy
14 -1.156743 1 C s 188 1.106350 7 N s
Vector 200 Occ=0.000000D+00 E= 5.360390D+00
MO Center= -4.7D-01, -6.5D-01, -5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.661358 7 N s 188 2.838236 7 N s
159 -2.707715 6 N s 101 2.440933 4 C s
11 -2.291566 1 C px 97 2.281909 4 C s
14 -1.935477 1 C s 185 -1.812924 7 N px
93 -1.704843 4 C s 83 1.616239 3 N dxy
Vector 201 Occ=0.000000D+00 E= 5.389317D+00
MO Center= -3.5D-01, 1.1D+00, -5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.020122 1 C s 188 -1.967792 7 N s
159 1.397507 6 N s 6 -1.289205 1 C s
14 1.235227 1 C s 24 -1.205623 1 C dxx
216 -1.104108 9 H s 68 1.078261 3 N s
70 -1.068894 3 N py 123 -1.050874 5 O px
Vector 202 Occ=0.000000D+00 E= 5.598088D+00
MO Center= 8.0D-01, -4.1D-01, 5.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.010792 7 N s 159 3.423923 6 N s
155 -3.285920 6 N s 188 -3.205037 7 N s
25 2.549590 1 C dxy 97 -2.388259 4 C s
101 -2.292141 4 C s 180 -1.855893 7 N s
14 1.598745 1 C s 225 1.576501 10 H s
Vector 203 Occ=0.000000D+00 E= 5.721348D+00
MO Center= 2.0D-02, 2.9D-02, 7.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.417738 6 N s 215 -2.394980 9 H s
72 -2.091452 3 N s 112 1.957129 4 C dxy
184 -1.869639 7 N s 225 1.758050 10 H s
152 -1.635889 6 N px 65 -1.610159 3 N px
68 1.499899 3 N s 10 1.392033 1 C s
Vector 204 Occ=0.000000D+00 E= 5.786116D+00
MO Center= 1.8D-02, -3.4D-02, 9.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.723786 7 N s 112 -2.184653 4 C dxy
25 -1.628298 1 C dxy 98 1.634378 4 C px
159 -1.621704 6 N s 83 1.436552 3 N dxy
170 1.425144 6 N dxy 156 1.389326 6 N px
94 1.376700 4 C px 66 1.272608 3 N py
Vector 205 Occ=0.000000D+00 E= 5.814330D+00
MO Center= -1.2D-01, -5.3D-01, 1.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.436614 7 N s 12 -1.278833 1 C py
114 1.261864 4 C dyy 38 1.079393 2 O pz
82 -1.050432 3 N dxx 25 -1.029224 1 C dxy
112 -1.017822 4 C dxy 205 -1.000564 8 H s
97 -0.971007 4 C s 215 0.913553 9 H s
Vector 206 Occ=0.000000D+00 E= 5.950866D+00
MO Center= -5.9D-02, -6.8D-01, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.208916 6 N s 27 -1.942880 1 C dyy
7 1.746244 1 C px 11 1.656773 1 C px
184 -1.579026 7 N s 112 1.548914 4 C dxy
188 -1.506397 7 N s 68 1.399818 3 N s
181 1.337653 7 N px 170 1.262646 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.989602D+00
MO Center= 1.5D-02, 3.5D-01, 2.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.915486 3 N s 225 3.005757 10 H s
215 -2.946082 9 H s 155 -2.290655 6 N s
82 1.920556 3 N dxx 170 -1.923076 6 N dxy
156 -1.716508 6 N px 159 1.596091 6 N s
226 1.440208 10 H s 160 -1.409527 6 N px
Vector 208 Occ=0.000000D+00 E= 6.217385D+00
MO Center= -5.0D-01, -1.6D+00, -6.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.902577 2 O py 25 1.854952 1 C dxy
27 1.579897 1 C dyy 155 -1.573845 6 N s
8 -1.486154 1 C py 68 -1.342532 3 N s
33 1.088900 2 O py 7 -1.035771 1 C px
93 1.035104 4 C s 205 -0.951028 8 H s
Vector 209 Occ=0.000000D+00 E= 6.589057D+00
MO Center= -3.2D-01, 1.8D+00, -6.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.435997 4 C dyy 95 2.880957 4 C py
124 2.398047 5 O py 93 2.123876 4 C s
112 -1.726427 4 C dxy 143 -1.705179 5 O dyy
126 -1.610191 5 O s 155 -1.546869 6 N s
128 1.453514 5 O py 25 -1.387336 1 C dxy
Vector 210 Occ=0.000000D+00 E= 6.844522D+00
MO Center= -4.0D-01, 2.3D+00, -7.4D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.869975 5 O dxz 142 -0.977471 5 O dxz
113 0.497483 4 C dxz 138 0.444821 5 O dyz
144 -0.233005 5 O dyz 86 0.218153 3 N dyz
173 -0.168854 6 N dyz 49 0.162690 2 O dxz
159 -0.161488 6 N s 139 0.151679 5 O dzz
Vector 211 Occ=0.000000D+00 E= 6.896940D+00
MO Center= -7.3D-01, -1.7D+00, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.310894 2 O dxz 25 -0.992702 1 C dxy
55 -0.819151 2 O dxz 12 0.622369 1 C py
52 -0.619920 2 O dzz 48 -0.600828 2 O dxy
188 -0.512457 7 N s 47 0.493966 2 O dxx
54 0.468328 2 O dxy 58 0.449931 2 O dzz
Vector 212 Occ=0.000000D+00 E= 6.906691D+00
MO Center= -4.2D-01, 2.0D+00, -8.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.184094 4 C dyy 134 -0.902826 5 O dxx
112 -0.887121 4 C dxy 139 0.859444 5 O dzz
126 -0.826939 5 O s 95 0.748132 4 C py
145 -0.607092 5 O dzz 159 0.590701 6 N s
85 0.572019 3 N dyy 93 0.562972 4 C s
Vector 213 Occ=0.000000D+00 E= 7.018414D+00
MO Center= -7.5D-01, -2.0D+00, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.324427 2 O s 49 -1.298654 2 O dxz
51 -1.129845 2 O dyz 55 0.955327 2 O dxz
42 0.855027 2 O pz 57 0.820514 2 O dyz
205 -0.802030 8 H s 68 0.763039 3 N s
25 -0.687767 1 C dxy 27 -0.605584 1 C dyy
Vector 214 Occ=0.000000D+00 E= 7.090122D+00
MO Center= -4.1D-01, 2.2D+00, -7.0D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.922053 5 O dyz 144 -1.434371 5 O dyz
115 -1.043798 4 C dyz 184 0.654504 7 N s
129 0.537097 5 O pz 136 -0.443902 5 O dxz
142 0.331964 5 O dxz 68 -0.320294 3 N s
84 -0.321484 3 N dxz 39 -0.311020 2 O s
Vector 215 Occ=0.000000D+00 E= 7.133153D+00
MO Center= -7.5D-01, -2.1D+00, -1.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.147547 2 O s 27 -1.527175 1 C dyy
48 -1.519267 2 O dxy 54 1.384340 2 O dxy
184 1.153661 7 N s 40 1.039590 2 O px
205 -0.860500 8 H s 25 0.769388 1 C dxy
180 -0.747774 7 N s 24 0.676238 1 C dxx
Vector 216 Occ=0.000000D+00 E= 7.267367D+00
MO Center= -6.9D-01, -1.4D+00, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.731926 2 O s 126 1.522602 5 O s
6 -1.414549 1 C s 25 -1.291553 1 C dxy
159 -1.262861 6 N s 41 1.255363 2 O py
12 1.244241 1 C py 24 -1.245120 1 C dxx
205 -1.185227 8 H s 27 -0.996971 1 C dyy
Vector 217 Occ=0.000000D+00 E= 7.304649D+00
MO Center= -3.9D-01, 2.4D+00, -7.3D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.609139 4 C dxy 135 -1.770464 5 O dxy
141 1.677254 5 O dxy 127 -0.979307 5 O px
184 -0.784553 7 N s 111 -0.684509 4 C dxx
151 0.623829 6 N s 64 -0.619163 3 N s
68 0.600211 3 N s 39 -0.582778 2 O s
Vector 218 Occ=0.000000D+00 E= 7.345034D+00
MO Center= -4.8D-01, 1.2D+00, -8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.367561 5 O s 39 -3.458011 2 O s
99 -2.888090 4 C py 114 -2.847180 4 C dyy
128 -2.767812 5 O py 184 2.377333 7 N s
12 -1.996975 1 C py 159 -1.984633 6 N s
93 -1.664294 4 C s 111 -1.649600 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.429171D+00
MO Center= -7.5D-01, -1.9D+00, -1.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.957343 2 O s 126 -2.768657 5 O s
41 2.502428 2 O py 12 2.115299 1 C py
27 -1.715094 1 C dyy 14 1.648336 1 C s
101 -1.545783 4 C s 99 1.448044 4 C py
6 -1.396962 1 C s 11 1.355235 1 C px
Vector 220 Occ=0.000000D+00 E= 8.783963D+00
MO Center= -2.0D-01, -8.0D-01, -1.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.963736 1 C s 6 5.517821 1 C s
97 3.493195 4 C s 18 -3.077383 1 C dxx
23 -3.079639 1 C dzz 21 -3.045132 1 C dyy
24 -3.002386 1 C dxx 27 -2.974592 1 C dyy
29 -2.883926 1 C dzz 188 -1.990214 7 N s
Vector 221 Occ=0.000000D+00 E= 8.868690D+00
MO Center= -1.3D-01, 1.1D+00, -4.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.832427 4 C s 93 5.474551 4 C s
159 -3.719548 6 N s 114 -3.196321 4 C dyy
188 3.155832 7 N s 108 -3.050922 4 C dyy
110 -3.015092 4 C dzz 105 -2.984833 4 C dxx
116 -2.815249 4 C dzz 111 -2.772386 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272514D+01
MO Center= 1.1D+00, -1.9D-01, 7.9D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.089918 7 N s 155 -5.868173 6 N s
188 -5.085608 7 N s 180 4.948113 7 N s
159 4.489380 6 N s 151 -3.846162 6 N s
14 2.816875 1 C s 101 -2.555307 4 C s
197 -2.513056 7 N dzz 192 -2.499630 7 N dxx
Vector 223 Occ=0.000000D+00 E= 1.280074D+01
MO Center= -9.4D-01, 1.4D-01, -5.0D-02, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.359287 3 N s 64 6.506279 3 N s
81 -3.266714 3 N dzz 79 -3.225506 3 N dyy
76 -3.201214 3 N dxx 82 -2.969040 3 N dxx
85 -2.893362 3 N dyy 87 -2.778216 3 N dzz
72 -1.942162 3 N s 60 -1.882048 3 N s
Vector 224 Occ=0.000000D+00 E= 1.286947D+01
MO Center= 1.1D+00, 5.9D-02, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.266065 6 N s 155 5.025282 6 N s
180 4.600345 7 N s 184 4.003183 7 N s
166 -2.545049 6 N dyy 168 -2.501783 6 N dzz
163 -2.460668 6 N dxx 172 -2.152956 6 N dyy
195 -2.134572 7 N dyy 169 -2.073520 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.768263D+01
MO Center= -7.2D-01, -1.5D+00, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.073885 2 O s 39 5.998859 2 O s
47 -3.073354 2 O dxx 50 -3.063448 2 O dyy
122 3.075612 5 O s 52 -3.057457 2 O dzz
56 -2.583783 2 O dyy 53 -2.566311 2 O dxx
58 -2.569094 2 O dzz 43 -2.502226 2 O s
Vector 226 Occ=0.000000D+00 E= 1.776994D+01
MO Center= -4.6D-01, 1.7D+00, -8.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.665096 5 O s 122 6.856957 5 O s
39 -3.321793 2 O s 137 -3.076940 5 O dyy
134 -3.057200 5 O dxx 139 -3.063514 5 O dzz
35 -2.913602 2 O s 140 -2.712166 5 O dxx
145 -2.702254 5 O dzz 99 -2.670620 4 C py
Vector 227 Occ=0.000000D+00 E= 3.575696D+01
MO Center= -1.2D-01, 1.0D+00, -3.9D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.749910 4 C s 93 4.981870 4 C s
89 -4.382700 4 C s 159 -4.325956 6 N s
188 3.624757 7 N s 111 -3.243487 4 C dxx
116 -3.219429 4 C dzz 114 -3.195160 4 C dyy
110 -2.763952 4 C dzz 105 -2.667526 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.582236D+01
MO Center= -1.9D-01, -7.9D-01, -1.7D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.240737 1 C s 6 5.077496 1 C s
97 4.602041 4 C s 2 -4.392487 1 C s
29 -3.242068 1 C dzz 27 -3.150602 1 C dyy
24 -3.038973 1 C dxx 23 -2.769988 1 C dzz
188 -2.728465 7 N s 18 -2.658656 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.022686D+01
MO Center= 7.8D-01, -3.1D-01, 5.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.959783 7 N s 180 4.195884 7 N s
176 -3.496331 7 N s 188 -3.465067 7 N s
155 3.028361 6 N s 68 2.869491 3 N s
151 2.739452 6 N s 147 -2.168135 6 N s
201 -2.172559 7 N dyy 203 -2.119469 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.113976D+01
MO Center= 4.7D-01, -4.3D-02, 4.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.734816 7 N s 155 -5.905710 6 N s
188 -5.210135 7 N s 68 -5.092603 3 N s
159 4.310087 6 N s 180 2.960620 7 N s
101 -2.825426 4 C s 176 -2.751204 7 N s
14 2.607586 1 C s 64 -2.620490 3 N s
Vector 231 Occ=0.000000D+00 E= 5.127843D+01
MO Center= -7.2D-02, 3.5D-01, 1.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.922122 3 N s 155 -5.752961 6 N s
159 4.257509 6 N s 64 3.716824 3 N s
60 -3.402349 3 N s 151 -3.148495 6 N s
147 2.967962 6 N s 72 -2.528730 3 N s
82 -2.509149 3 N dxx 85 -2.364572 3 N dyy
Vector 232 Occ=0.000000D+00 E= 6.705553D+01
MO Center= -5.1D-01, 9.9D-01, -9.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.131637 5 O s 122 4.251160 5 O s
118 -3.607892 5 O s 39 3.155144 2 O s
35 2.972153 2 O s 31 -2.413848 2 O s
117 2.258188 5 O s 140 -2.126303 5 O dxx
145 -2.123187 5 O dzz 143 -2.062737 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.739338D+01
MO Center= -6.6D-01, -7.9D-01, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.047154 2 O s 126 -5.112647 5 O s
35 4.282891 2 O s 31 -3.636065 2 O s
184 -2.863468 7 N s 122 -2.704910 5 O s
118 2.425619 5 O s 43 -2.383729 2 O s
30 2.264379 2 O s 53 -2.173644 2 O dxx
center of mass
--------------
x = -0.12503377 y = 0.09007692 z = -0.04157245
moments of inertia (a.u.)
------------------
804.535614872766 -47.864474787493 -20.388497187668
-47.864474787493 239.809962238975 -0.072470540361
-20.388497187668 -0.072470540361 1036.261068145036
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.242657 3.315409 3.315409 -6.873476
1 0 1 0 -1.180052 -2.184620 -2.184620 3.189188
1 0 0 1 0.378223 1.035435 1.035435 -1.692648
2 2 0 0 -25.429344 -79.258883 -79.258883 133.088422
2 1 1 0 4.443484 -12.590827 -12.590827 29.625138
2 1 0 1 -0.082236 -5.580692 -5.580692 11.079148
2 0 2 0 -34.502618 -225.338091 -225.338091 416.173563
2 0 1 1 -2.857306 0.185066 0.185066 -3.227438
2 0 0 2 -29.108350 -16.068849 -16.068849 3.029347
Line search:
step= 1.00 grad=-4.7D-04 hess= 1.7D-05 energy= -392.702955 mode=restrict
new step= 4.00 predicted energy= -392.704120
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 C 6.0000 -0.23592124 -1.00065114 0.01176610
2 O 8.0000 -0.83461265 -2.18273806 -0.07800272
3 N 7.0000 -0.98150433 0.15565963 -0.08405415
4 C 6.0000 -0.11315941 1.24656946 -0.07122047
5 O 8.0000 -0.36661291 2.43385461 -0.09269125
6 N 7.0000 1.08811689 0.60845398 0.10954927
7 N 7.0000 1.01034379 -0.77366676 0.09464301
8 H 1.0000 -0.48589464 -2.78127539 0.57914108
9 H 1.0000 -1.95783843 0.21718341 -0.30401599
10 H 1.0000 1.97608887 1.07685838 0.10253394
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.5958769323
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-8.2264274178 3.6478072865 -0.9517644618
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1056.3
Time prior to 1st pass: 1056.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.6911596830 -6.95D+02 1.25D-03 8.74D-02 1063.4
d= 0,ls=0.0,diis 2 -392.7032921888 -1.21D-02 2.79D-04 2.45D-03 1070.7
d= 0,ls=0.0,diis 3 -392.7037812809 -4.89D-04 8.32D-05 6.84D-04 1077.7
d= 0,ls=0.0,diis 4 -392.7038401670 -5.89D-05 4.45D-05 1.97D-04 1085.1
d= 0,ls=0.0,diis 5 -392.7038620151 -2.18D-05 1.17D-05 9.45D-06 1092.4
d= 0,ls=0.0,diis 6 -392.7038631799 -1.16D-06 4.89D-06 2.00D-06 1099.6
d= 0,ls=0.0,diis 7 -392.7038634207 -2.41D-07 1.75D-06 8.73D-08 1107.0
Total DFT energy = -392.703863420733
One electron energy = -1134.299772616898
Coulomb energy = 488.827975381857
Exchange-Corr. energy = -49.827943117987
Nuclear repulsion energy = 302.595876932296
Numeric. integr. density = 51.999994474793
Total iterative time = 50.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970043D+01
MO Center= -8.3D-01, -2.2D+00, -7.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553993 2 O s 31 0.464377 2 O s
39 0.025269 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960258D+01
MO Center= -3.7D-01, 2.4D+00, -9.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553998 5 O s 118 0.464473 5 O s
126 0.028518 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482427D+01
MO Center= 1.1D+00, 6.1D-01, 1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560356 6 N s 147 0.458804 6 N s
155 0.038701 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481811D+01
MO Center= -9.8D-01, 1.6D-01, -8.4D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560346 3 N s 60 0.458808 3 N s
68 0.036972 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479582D+01
MO Center= 1.0D+00, -7.7D-01, 9.5D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560353 7 N s 176 0.458790 7 N s
184 0.041966 7 N s 188 -0.029093 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069319D+01
MO Center= -2.4D-01, -1.0D+00, 1.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566468 1 C s 2 0.453247 1 C s
10 0.068739 1 C s 6 0.028002 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069092D+01
MO Center= -1.1D-01, 1.2D+00, -7.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566508 4 C s 89 0.453283 4 C s
97 0.067458 4 C s 93 0.026998 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260545D+00
MO Center= -4.1D-01, -1.4D+00, 1.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.402315 2 O s 39 0.251040 2 O s
6 0.211002 1 C s 64 0.151052 3 N s
180 0.149768 7 N s 31 -0.137784 2 O s
151 0.130760 6 N s 10 0.097363 1 C s
93 0.090459 4 C s 2 -0.088802 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209299D+00
MO Center= -7.8D-02, 2.1D-02, 3.6D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.279622 2 O s 151 -0.237745 6 N s
122 -0.204049 5 O s 39 0.202611 2 O s
93 -0.203463 4 C s 64 -0.164653 3 N s
126 -0.153119 5 O s 180 -0.144218 7 N s
31 -0.095700 2 O s 89 0.085841 4 C s
Vector 10 Occ=2.000000D+00 E=-1.145775D+00
MO Center= -5.4D-02, 1.3D+00, -4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.407140 5 O s 126 0.272176 5 O s
180 -0.197073 7 N s 151 -0.148468 6 N s
118 -0.140178 5 O s 93 0.130327 4 C s
35 0.113714 2 O s 95 0.111406 4 C py
91 0.094341 4 C py 124 -0.091572 5 O py
Vector 11 Occ=2.000000D+00 E=-1.044798D+00
MO Center= -3.4D-01, 1.3D-01, -4.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425343 3 N s 151 -0.223732 6 N s
68 0.181226 3 N s 180 -0.175075 7 N s
60 -0.145691 3 N s 155 -0.119575 6 N s
184 -0.095116 7 N s 59 -0.093836 3 N s
122 -0.083541 5 O s 147 0.078943 6 N s
Vector 12 Occ=2.000000D+00 E=-9.450608D-01
MO Center= 5.6D-01, 1.5D-02, 5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308950 6 N s 180 -0.287367 7 N s
6 -0.220073 1 C s 155 0.149327 6 N s
122 -0.141340 5 O s 93 0.135331 4 C s
184 -0.119882 7 N s 35 0.108390 2 O s
147 -0.104206 6 N s 181 0.100721 7 N px
Vector 13 Occ=2.000000D+00 E=-7.734941D-01
MO Center= -2.0D-01, -4.5D-01, 1.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.205207 4 C s 37 -0.179765 2 O py
66 0.152589 3 N py 6 -0.142520 1 C s
152 -0.137113 6 N px 7 0.128493 1 C px
33 -0.121173 2 O py 225 -0.117147 10 H s
151 -0.116560 6 N s 41 -0.115010 2 O py
Vector 14 Occ=2.000000D+00 E=-7.559782D-01
MO Center= -2.2D-01, -2.0D-01, -1.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.233896 1 C s 180 -0.169335 7 N s
93 0.161192 4 C s 65 0.153675 3 N px
37 0.139656 2 O py 215 -0.139224 9 H s
152 -0.134581 6 N px 64 -0.132529 3 N s
68 -0.122837 3 N s 153 0.119115 6 N py
Vector 15 Occ=2.000000D+00 E=-6.691870D-01
MO Center= -4.1D-01, -4.3D-01, -2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.207211 1 C py 66 -0.192027 3 N py
93 -0.163906 4 C s 4 0.135029 1 C py
62 -0.126442 3 N py 126 0.125887 5 O s
37 -0.123844 2 O py 182 0.124458 7 N py
122 0.121131 5 O s 65 0.115619 3 N px
Vector 16 Occ=2.000000D+00 E=-6.397195D-01
MO Center= 6.5D-02, -6.0D-01, 4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.189797 6 N py 38 0.145992 2 O pz
37 -0.139827 2 O py 182 -0.136353 7 N py
205 0.129087 8 H s 39 -0.127984 2 O s
149 0.124814 6 N py 6 0.118872 1 C s
181 -0.113856 7 N px 35 -0.105372 2 O s
Vector 17 Occ=2.000000D+00 E=-5.971456D-01
MO Center= -1.8D-01, -5.9D-02, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.152746 4 C px 67 -0.139855 3 N pz
9 -0.134055 1 C pz 215 0.125348 9 H s
152 -0.123583 6 N px 154 -0.117184 6 N pz
65 -0.115557 3 N px 38 -0.109231 2 O pz
183 -0.109633 7 N pz 71 -0.103800 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.879626D-01
MO Center= 1.8D-01, 2.9D-01, -8.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.212481 6 N px 65 0.187615 3 N px
225 0.170333 10 H s 148 0.142251 6 N px
61 0.123984 3 N px 94 -0.124376 4 C px
69 0.117393 3 N px 224 0.113649 10 H s
215 -0.110503 9 H s 156 0.109691 6 N px
Vector 19 Occ=2.000000D+00 E=-5.340795D-01
MO Center= -4.2D-01, -5.9D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.217108 2 O pz 39 -0.195479 2 O s
36 0.168808 2 O px 42 0.165939 2 O pz
34 0.147468 2 O pz 35 -0.135832 2 O s
40 0.127636 2 O px 96 -0.123964 4 C pz
124 0.117773 5 O py 32 0.115776 2 O px
Vector 20 Occ=2.000000D+00 E=-5.270772D-01
MO Center= -3.4D-01, 1.6D+00, -5.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.288872 5 O s 124 0.282198 5 O py
122 0.220952 5 O s 120 0.199626 5 O py
95 -0.182681 4 C py 93 -0.180459 4 C s
128 0.179084 5 O py 38 -0.124827 2 O pz
91 -0.120098 4 C py 42 -0.103296 2 O pz
Vector 21 Occ=2.000000D+00 E=-4.792433D-01
MO Center= -5.5D-01, -1.1D+00, -3.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.326571 2 O px 40 0.283089 2 O px
32 0.220559 2 O px 39 -0.118427 2 O s
9 -0.106482 1 C pz 125 0.106157 5 O pz
96 0.097308 4 C pz 42 -0.092607 2 O pz
129 0.089726 5 O pz 124 -0.088055 5 O py
Vector 22 Occ=2.000000D+00 E=-4.343936D-01
MO Center= 2.8D-01, 2.4D-01, -3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.213096 5 O pz 183 -0.193616 7 N pz
129 0.181497 5 O pz 187 -0.156415 7 N pz
154 -0.148081 6 N pz 121 0.142785 5 O pz
96 0.133291 4 C pz 180 0.130254 7 N s
158 -0.125364 6 N pz 38 0.124395 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.256503D-01
MO Center= 6.6D-01, -1.6D-01, 8.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.238696 7 N px 180 0.218252 7 N s
184 0.211430 7 N s 185 0.192930 7 N px
177 0.168511 7 N px 123 0.147139 5 O px
182 -0.146964 7 N py 6 -0.128156 1 C s
127 0.124968 5 O px 186 -0.120653 7 N py
Vector 24 Occ=2.000000D+00 E=-3.955431D-01
MO Center= -4.0D-01, 1.3D-01, -1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.318574 3 N pz 71 0.287955 3 N pz
63 0.205438 3 N pz 154 -0.201563 6 N pz
158 -0.183458 6 N pz 150 -0.129336 6 N pz
38 -0.124933 2 O pz 125 -0.117620 5 O pz
42 -0.114887 2 O pz 9 0.103126 1 C pz
Vector 25 Occ=2.000000D+00 E=-3.552203D-01
MO Center= -1.3D-01, 1.6D+00, -5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362155 5 O px 127 0.329215 5 O px
119 0.245893 5 O px 159 -0.174126 6 N s
184 -0.160031 7 N s 112 0.143116 4 C dxy
66 0.130176 3 N py 182 0.105324 7 N py
152 0.094440 6 N px 181 -0.094061 7 N px
Vector 26 Occ=2.000000D+00 E=-2.961448D-01
MO Center= 2.9D-01, 3.9D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.245612 6 N pz 154 -0.237198 6 N pz
125 0.226380 5 O pz 183 0.217817 7 N pz
187 0.211537 7 N pz 129 0.209467 5 O pz
9 0.172317 1 C pz 13 0.160848 1 C pz
150 -0.154974 6 N pz 121 0.152133 5 O pz
Vector 27 Occ=0.000000D+00 E=-1.455945D-02
MO Center= -9.0D-01, -2.4D+00, 8.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.697784 8 H s 101 1.552429 4 C s
188 1.554419 7 N s 16 -1.361627 1 C py
14 -1.244525 1 C s 72 1.009139 3 N s
217 -0.861185 9 H s 103 -0.533377 4 C py
159 -0.347033 6 N s 73 -0.309015 3 N px
Vector 28 Occ=0.000000D+00 E= 6.015991D-03
MO Center= 2.3D-01, -1.9D-02, -3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.535193 10 H s 217 1.361655 9 H s
207 -1.341325 8 H s 188 -1.044164 7 N s
16 -0.780420 1 C py 160 -0.708614 6 N px
72 -0.559861 3 N s 161 -0.547354 6 N py
73 0.521665 3 N px 226 0.523822 10 H s
Vector 29 Occ=0.000000D+00 E= 1.222669D-02
MO Center= 1.3D-01, 4.4D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.224197 9 H s 227 -2.137250 10 H s
188 1.890488 7 N s 73 1.532511 3 N px
160 1.498562 6 N px 14 -1.469410 1 C s
159 -1.201019 6 N s 101 1.052842 4 C s
216 0.768706 9 H s 226 -0.730775 10 H s
Vector 30 Occ=0.000000D+00 E= 4.029131D-02
MO Center= -2.5D-01, -5.7D-01, 2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.234869 1 C py 14 2.027610 1 C s
72 -1.659060 3 N s 17 1.411668 1 C pz
97 1.182299 4 C s 104 0.873384 4 C pz
103 0.800369 4 C py 75 -0.773515 3 N pz
160 0.749607 6 N px 43 0.696495 2 O s
Vector 31 Occ=0.000000D+00 E= 4.883629D-02
MO Center= 6.3D-02, -3.6D-01, -1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.635601 1 C s 101 4.954598 4 C s
72 -2.909837 3 N s 188 -2.915541 7 N s
10 1.818288 1 C s 159 -1.677944 6 N s
97 1.467030 4 C s 217 -1.416384 9 H s
227 -1.382154 10 H s 207 -1.287873 8 H s
Vector 32 Occ=0.000000D+00 E= 5.867175D-02
MO Center= -4.4D-01, 8.8D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.486483 4 C py 16 2.222054 1 C py
130 -2.202637 5 O s 15 1.672525 1 C px
188 -1.045733 7 N s 207 1.024653 8 H s
14 0.989191 1 C s 227 -0.911251 10 H s
159 0.871030 6 N s 97 0.732263 4 C s
Vector 33 Occ=0.000000D+00 E= 6.111141D-02
MO Center= 1.3D-01, -6.5D-01, 2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.753226 7 N s 15 4.346501 1 C px
72 2.736251 3 N s 159 2.039037 6 N s
101 -1.890814 4 C s 16 -1.852993 1 C py
217 1.798040 9 H s 102 -1.637297 4 C px
74 -1.334968 3 N py 130 1.102411 5 O s
Vector 34 Occ=0.000000D+00 E= 6.514273D-02
MO Center= -3.8D-01, -3.8D-01, 1.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.041377 3 N s 14 2.882347 1 C s
101 2.341652 4 C s 103 -2.238216 4 C py
43 -1.653128 2 O s 207 -1.603103 8 H s
15 -1.495853 1 C px 159 -1.409329 6 N s
130 1.301989 5 O s 10 1.264503 1 C s
Vector 35 Occ=0.000000D+00 E= 7.924505D-02
MO Center= -2.8D-01, 2.0D-01, 6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.257676 4 C s 14 3.926131 1 C s
16 3.472104 1 C py 72 -1.989583 3 N s
104 -1.879230 4 C pz 188 -1.823816 7 N s
159 1.746290 6 N s 17 1.576572 1 C pz
103 1.110006 4 C py 190 -0.973053 7 N py
Vector 36 Occ=0.000000D+00 E= 8.710179D-02
MO Center= -1.1D-01, 8.4D-01, -5.4D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.447002 1 C py 14 -2.201855 1 C s
72 -2.043954 3 N s 43 1.986821 2 O s
207 1.619859 8 H s 104 -1.460864 4 C pz
103 -1.447059 4 C py 130 1.434162 5 O s
188 1.162138 7 N s 102 -1.040253 4 C px
Vector 37 Occ=0.000000D+00 E= 9.933772D-02
MO Center= -1.9D-01, -1.7D-01, 4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.893250 4 C s 72 5.779541 3 N s
14 5.579489 1 C s 188 -5.580793 7 N s
159 4.361349 6 N s 103 3.732825 4 C py
207 -2.942547 8 H s 16 -2.827145 1 C py
102 2.805995 4 C px 160 -2.237084 6 N px
Vector 38 Occ=0.000000D+00 E= 1.085586D-01
MO Center= -2.0D-01, 8.7D-01, 1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.886957 6 N s 14 7.492386 1 C s
102 -6.837187 4 C px 101 -6.563109 4 C s
72 -4.178395 3 N s 217 -3.496753 9 H s
227 3.148710 10 H s 15 -2.801615 1 C px
103 2.248639 4 C py 43 -2.047128 2 O s
Vector 39 Occ=0.000000D+00 E= 1.191328D-01
MO Center= 1.6D-01, -7.1D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.519251 4 C s 14 -17.623289 1 C s
188 14.980537 7 N s 159 -11.949419 6 N s
16 -10.881780 1 C py 103 -7.895639 4 C py
190 3.779045 7 N py 161 3.641049 6 N py
207 -3.092634 8 H s 43 -2.887290 2 O s
Vector 40 Occ=0.000000D+00 E= 1.344022D-01
MO Center= -1.3D-01, 6.9D-03, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.374867 4 C s 14 -5.116623 1 C s
16 -3.301197 1 C py 73 -2.868827 3 N px
103 -2.411810 4 C py 160 -1.574193 6 N px
10 1.500994 1 C s 217 -1.072755 9 H s
216 -1.060441 9 H s 226 0.938413 10 H s
Vector 41 Occ=0.000000D+00 E= 1.421235D-01
MO Center= -2.4D+00, 2.3D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.816204 1 C s 159 7.221382 6 N s
101 -6.352732 4 C s 73 -5.848029 3 N px
16 5.707583 1 C py 217 -4.609496 9 H s
188 -4.253800 7 N s 72 -3.213882 3 N s
103 3.033453 4 C py 10 2.945599 1 C s
Vector 42 Occ=0.000000D+00 E= 1.451459D-01
MO Center= 1.2D+00, 6.2D-01, -1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.067947 1 C s 101 -7.690941 4 C s
188 5.616112 7 N s 159 -5.415679 6 N s
161 5.204454 6 N py 160 4.100995 6 N px
190 2.823609 7 N py 227 -2.742388 10 H s
73 2.429034 3 N px 103 2.390207 4 C py
Vector 43 Occ=0.000000D+00 E= 1.545905D-01
MO Center= 1.6D+00, 3.3D-01, -3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.323019 4 C s 188 -6.493414 7 N s
159 5.212461 6 N s 160 3.843936 6 N px
14 -3.690848 1 C s 190 -3.285657 7 N py
227 -3.235847 10 H s 73 2.426327 3 N px
161 -2.424049 6 N py 10 2.274822 1 C s
Vector 44 Occ=0.000000D+00 E= 1.660458D-01
MO Center= -8.9D-02, -8.7D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.936156 4 C s 16 -8.678973 1 C py
159 -7.542547 6 N s 188 6.419190 7 N s
14 -4.336197 1 C s 103 -4.099021 4 C py
190 3.906925 7 N py 10 2.782344 1 C s
160 -2.585370 6 N px 207 -2.581374 8 H s
Vector 45 Occ=0.000000D+00 E= 1.860882D-01
MO Center= 1.1D-01, -8.9D-01, -5.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.203413 4 C s 10 -3.586678 1 C s
14 -3.472147 1 C s 188 -2.519962 7 N s
74 -2.467751 3 N py 102 -2.171602 4 C px
190 -2.157628 7 N py 103 -1.602214 4 C py
159 1.553455 6 N s 72 -1.432735 3 N s
Vector 46 Occ=0.000000D+00 E= 1.901628D-01
MO Center= 5.8D-01, -4.4D-01, 7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.771879 4 C s 188 3.780689 7 N s
159 -3.244396 6 N s 189 -3.017618 7 N px
15 2.606294 1 C px 160 2.540923 6 N px
190 2.206948 7 N py 10 -1.893355 1 C s
73 -1.821836 3 N px 206 -1.686597 8 H s
Vector 47 Occ=0.000000D+00 E= 2.026506D-01
MO Center= 6.1D-01, -7.1D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 -2.383153 7 N pz 162 2.362704 6 N pz
43 2.262529 2 O s 159 -1.744048 6 N s
46 1.297498 2 O pz 189 1.282381 7 N px
206 -0.846685 8 H s 12 0.744100 1 C py
44 0.735186 2 O px 14 0.724434 1 C s
Vector 48 Occ=0.000000D+00 E= 2.095313D-01
MO Center= -3.0D-01, -1.3D-01, 5.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.510701 4 C s 72 -11.450119 3 N s
159 -7.403131 6 N s 97 4.673861 4 C s
16 -3.791501 1 C py 103 -3.400562 4 C py
10 3.214524 1 C s 43 -2.470537 2 O s
190 1.979833 7 N py 216 1.988588 9 H s
Vector 49 Occ=0.000000D+00 E= 2.234115D-01
MO Center= -3.0D-01, -4.9D-01, -3.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 4.515643 1 C py 14 4.264670 1 C s
188 -3.258167 7 N s 97 2.469385 4 C s
17 -2.313271 1 C pz 206 2.210506 8 H s
75 1.990968 3 N pz 159 -1.878462 6 N s
10 1.864012 1 C s 72 -1.847153 3 N s
Vector 50 Occ=0.000000D+00 E= 2.311151D-01
MO Center= -3.4D-01, -2.3D-01, -2.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.057008 1 C s 16 5.699282 1 C py
74 5.700641 3 N py 101 -4.275176 4 C s
15 -3.675577 1 C px 190 -3.461052 7 N py
160 3.146611 6 N px 72 -3.043354 3 N s
10 2.627936 1 C s 102 2.493006 4 C px
Vector 51 Occ=0.000000D+00 E= 2.410710D-01
MO Center= -2.5D-01, -4.7D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.316319 6 N s 72 -5.533614 3 N s
226 -2.879691 10 H s 101 -2.782480 4 C s
102 -2.613944 4 C px 190 -2.252090 7 N py
161 2.180814 6 N py 17 -2.014630 1 C pz
188 1.991784 7 N s 16 1.861893 1 C py
Vector 52 Occ=0.000000D+00 E= 2.469236D-01
MO Center= -1.4D-01, -1.1D+00, 8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.864193 1 C s 159 -7.386749 6 N s
161 6.013096 6 N py 16 5.862888 1 C py
188 5.558276 7 N s 10 4.521897 1 C s
101 -3.917406 4 C s 15 3.842193 1 C px
73 -3.483029 3 N px 72 -3.291201 3 N s
Vector 53 Occ=0.000000D+00 E= 2.627702D-01
MO Center= -2.0D-01, -6.0D-01, 3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.942818 6 N s 188 -11.540658 7 N s
190 -8.648789 7 N py 101 -8.496507 4 C s
16 8.099423 1 C py 14 6.617092 1 C s
72 -5.583896 3 N s 43 -4.057771 2 O s
161 -3.810320 6 N py 206 2.712092 8 H s
Vector 54 Occ=0.000000D+00 E= 2.684247D-01
MO Center= -5.3D-02, 1.6D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.106352 1 C s 73 -4.829562 3 N px
159 4.555285 6 N s 216 -4.392014 9 H s
226 -4.141536 10 H s 10 3.731158 1 C s
188 -3.597077 7 N s 97 2.843756 4 C s
160 2.793476 6 N px 74 2.500354 3 N py
Vector 55 Occ=0.000000D+00 E= 2.758830D-01
MO Center= -3.2D-01, -2.0D-01, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.192236 6 N s 101 4.737407 4 C s
206 -4.410895 8 H s 216 -4.333619 9 H s
72 4.230154 3 N s 73 -4.199927 3 N px
14 -3.877287 1 C s 97 3.510297 4 C s
188 -3.313920 7 N s 43 2.851016 2 O s
Vector 56 Occ=0.000000D+00 E= 2.884211D-01
MO Center= 8.8D-02, 5.5D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.407364 7 N s 159 -19.463239 6 N s
14 -11.396086 1 C s 101 10.403358 4 C s
190 7.063722 7 N py 161 6.223637 6 N py
74 -3.485466 3 N py 10 -3.400042 1 C s
16 -3.243023 1 C py 160 3.186845 6 N px
Vector 57 Occ=0.000000D+00 E= 2.983429D-01
MO Center= -5.7D-02, -2.4D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.957685 3 N s 188 -7.716480 7 N s
161 -7.329788 6 N py 102 4.933761 4 C px
216 -4.822617 9 H s 43 -4.396211 2 O s
101 3.886030 4 C s 73 -3.760803 3 N px
14 -3.527007 1 C s 189 -3.342213 7 N px
Vector 58 Occ=0.000000D+00 E= 3.026686D-01
MO Center= -2.5D-01, -3.4D-01, 2.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.366800 3 N s 188 6.101318 7 N s
101 -6.053040 4 C s 190 4.885813 7 N py
161 4.233878 6 N py 43 -3.564119 2 O s
14 3.200380 1 C s 97 -3.195365 4 C s
16 -3.025124 1 C py 159 -2.598331 6 N s
Vector 59 Occ=0.000000D+00 E= 3.216145D-01
MO Center= -3.8D-01, 1.6D+00, -5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.370404 4 C pz 43 3.127375 2 O s
188 -2.961446 7 N s 159 2.888692 6 N s
17 -2.754301 1 C pz 72 -2.561445 3 N s
133 -2.459288 5 O pz 16 2.225958 1 C py
206 -2.213819 8 H s 46 2.158510 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.326558D-01
MO Center= 2.8D-01, 3.9D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.849219 7 N s 72 -9.113918 3 N s
73 -7.571261 3 N px 160 -5.695052 6 N px
226 4.529527 10 H s 216 -4.137180 9 H s
155 -2.803630 6 N s 227 2.803166 10 H s
190 2.765058 7 N py 217 -2.772647 9 H s
Vector 61 Occ=0.000000D+00 E= 3.399488D-01
MO Center= -6.7D-02, 1.2D+00, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.790815 6 N s 188 -22.561654 7 N s
14 7.466749 1 C s 190 -7.229930 7 N py
101 -6.942680 4 C s 161 -6.525658 6 N py
103 4.011076 4 C py 102 -3.953225 4 C px
97 -3.765110 4 C s 43 -3.342928 2 O s
Vector 62 Occ=0.000000D+00 E= 3.445071D-01
MO Center= -6.5D-03, 2.0D+00, -6.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.588796 6 N s 101 -25.794197 4 C s
188 -25.544393 7 N s 14 24.665281 1 C s
103 12.409123 4 C py 16 11.999066 1 C py
161 -6.948470 6 N py 97 -6.646567 4 C s
190 -6.411810 7 N py 160 -5.002593 6 N px
Vector 63 Occ=0.000000D+00 E= 3.553736D-01
MO Center= 2.4D-01, 3.6D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -21.839798 7 N s 159 21.418160 6 N s
101 -18.715371 4 C s 14 15.174768 1 C s
16 12.771921 1 C py 190 -9.708014 7 N py
103 7.160550 4 C py 130 6.283928 5 O s
161 -6.285844 6 N py 160 5.832226 6 N px
Vector 64 Occ=0.000000D+00 E= 3.731392D-01
MO Center= -4.3D-01, -1.1D+00, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.457143 2 O s 188 -9.596372 7 N s
101 -5.849948 4 C s 97 -5.074170 4 C s
160 -4.174137 6 N px 16 3.914056 1 C py
74 3.440775 3 N py 189 2.893291 7 N px
10 -2.874838 1 C s 45 2.667257 2 O py
Vector 65 Occ=0.000000D+00 E= 3.847485D-01
MO Center= -1.5D-02, 2.5D-01, 4.6D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.151782 6 N s 72 9.677894 3 N s
160 8.896988 6 N px 10 -6.782603 1 C s
73 6.292114 3 N px 188 6.080706 7 N s
226 -5.004678 10 H s 101 -3.928011 4 C s
184 3.612486 7 N s 161 3.424849 6 N py
Vector 66 Occ=0.000000D+00 E= 4.006189D-01
MO Center= -4.6D-01, 1.2D+00, -5.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.254063 5 O s 188 -6.455894 7 N s
74 -5.782248 3 N py 43 -5.174677 2 O s
97 -4.496813 4 C s 161 -4.053976 6 N py
132 -3.785471 5 O py 45 -1.925828 2 O py
15 1.781337 1 C px 99 -1.679301 4 C py
Vector 67 Occ=0.000000D+00 E= 4.702170D-01
MO Center= -4.0D-01, -5.6D-02, -1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.357375 9 H s 159 -5.130755 6 N s
101 4.713981 4 C s 73 3.919059 3 N px
130 -3.780691 5 O s 12 -3.274579 1 C py
99 3.262918 4 C py 188 3.188193 7 N s
68 3.139306 3 N s 69 2.801507 3 N px
Vector 68 Occ=0.000000D+00 E= 5.031642D-01
MO Center= 6.6D-02, 2.1D-01, -7.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.647371 6 N s 188 -13.871507 7 N s
10 9.037251 1 C s 97 -8.206802 4 C s
101 -6.982139 4 C s 14 6.425635 1 C s
190 -5.627246 7 N py 161 -4.157969 6 N py
130 4.041674 5 O s 226 -3.732513 10 H s
Vector 69 Occ=0.000000D+00 E= 5.176214D-01
MO Center= -3.3D-01, -1.4D+00, 3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.463657 6 N s 10 7.942241 1 C s
188 -6.827349 7 N s 97 -6.654474 4 C s
101 -3.406921 4 C s 206 -3.296910 8 H s
14 3.189555 1 C s 43 -3.143700 2 O s
190 -3.080072 7 N py 130 2.804151 5 O s
Vector 70 Occ=0.000000D+00 E= 5.354619D-01
MO Center= -8.0D-02, -5.4D-01, 2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.379215 4 C s 10 12.114895 1 C s
101 4.748584 4 C s 159 -4.510392 6 N s
72 -4.266823 3 N s 14 3.913318 1 C s
93 -3.726467 4 C s 11 2.986889 1 C px
184 -2.905408 7 N s 73 -2.807613 3 N px
Vector 71 Occ=0.000000D+00 E= 5.489852D-01
MO Center= -1.2D-01, -1.8D-01, -2.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.422164 6 N s 97 -6.556348 4 C s
101 -6.416171 4 C s 72 5.643082 3 N s
188 -5.060626 7 N s 10 -3.612213 1 C s
216 -3.529723 9 H s 68 2.735613 3 N s
11 2.711353 1 C px 155 2.334294 6 N s
Vector 72 Occ=0.000000D+00 E= 5.692041D-01
MO Center= -2.5D-01, -8.0D-01, 3.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.752902 1 C s 188 -8.625902 7 N s
159 7.732053 6 N s 14 7.251057 1 C s
72 -6.344437 3 N s 6 -4.467179 1 C s
16 3.570023 1 C py 43 -3.157946 2 O s
190 -3.080071 7 N py 184 -2.988073 7 N s
Vector 73 Occ=0.000000D+00 E= 5.960808D-01
MO Center= 4.7D-02, -5.8D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.469258 3 N s 10 -6.010660 1 C s
68 5.412341 3 N s 97 -4.851430 4 C s
99 4.150352 4 C py 12 -3.718962 1 C py
14 -3.668704 1 C s 188 3.591385 7 N s
155 3.148371 6 N s 43 -2.690649 2 O s
Vector 74 Occ=0.000000D+00 E= 6.082557D-01
MO Center= 3.3D-01, -1.2D-02, 1.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.233154 7 N s 97 8.508111 4 C s
159 -7.869847 6 N s 101 7.613617 4 C s
14 -7.521622 1 C s 72 6.201531 3 N s
68 5.118954 3 N s 16 -4.811041 1 C py
226 -4.383219 10 H s 10 -4.332870 1 C s
Vector 75 Occ=0.000000D+00 E= 6.367523D-01
MO Center= -1.5D-01, -4.4D-01, -3.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.596831 4 C s 72 -8.537164 3 N s
99 -6.461804 4 C py 68 -5.892637 3 N s
10 -5.453750 1 C s 188 5.440183 7 N s
159 -4.770349 6 N s 16 4.431218 1 C py
43 4.120921 2 O s 160 3.931656 6 N px
Vector 76 Occ=0.000000D+00 E= 6.445712D-01
MO Center= -7.0D-02, 7.0D-01, 2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
161 3.714102 6 N py 11 3.200917 1 C px
188 3.195418 7 N s 10 -3.054905 1 C s
190 2.768841 7 N py 226 -2.705619 10 H s
206 -2.380685 8 H s 43 2.214887 2 O s
159 -2.177202 6 N s 74 -2.096163 3 N py
Vector 77 Occ=0.000000D+00 E= 6.583924D-01
MO Center= -1.2D-01, 8.6D-01, 1.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.317521 4 C s 159 -10.248687 6 N s
216 -5.477982 9 H s 98 5.072737 4 C px
72 4.900027 3 N s 102 4.842756 4 C px
101 4.654363 4 C s 73 -4.554149 3 N px
11 -4.162999 1 C px 184 4.039402 7 N s
Vector 78 Occ=0.000000D+00 E= 6.662754D-01
MO Center= 2.4D-01, -3.2D-02, -1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 4.614904 9 H s 97 4.528007 4 C s
226 -4.245389 10 H s 159 4.083928 6 N s
72 -3.850226 3 N s 11 -3.569942 1 C px
188 3.461921 7 N s 73 3.070950 3 N px
160 2.938663 6 N px 10 -2.620072 1 C s
Vector 79 Occ=0.000000D+00 E= 6.983600D-01
MO Center= -7.7D-01, -8.1D-01, -5.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.964345 3 N s 10 -6.404195 1 C s
14 -6.291752 1 C s 184 -5.031932 7 N s
68 -4.115196 3 N s 97 -3.803248 4 C s
73 3.137359 3 N px 155 -3.018102 6 N s
6 2.746839 1 C s 11 2.175037 1 C px
Vector 80 Occ=0.000000D+00 E= 7.168208D-01
MO Center= -3.1D-01, -2.8D-02, 8.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.923002 4 C s 14 -5.447530 1 C s
97 4.689623 4 C s 72 -4.098345 3 N s
12 3.313613 1 C py 68 -2.647772 3 N s
10 2.523718 1 C s 73 -2.455683 3 N px
159 2.415300 6 N s 155 2.336129 6 N s
Vector 81 Occ=0.000000D+00 E= 7.234096D-01
MO Center= 1.9D-02, 7.4D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.072020 4 C s 43 -4.624009 2 O s
12 -4.520395 1 C py 130 -4.486854 5 O s
99 3.525248 4 C py 10 3.234456 1 C s
160 -3.097849 6 N px 226 3.034791 10 H s
16 -2.886439 1 C py 132 2.309001 5 O py
Vector 82 Occ=0.000000D+00 E= 7.305846D-01
MO Center= -2.8D-01, 7.0D-01, 1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.214731 4 C s 101 6.644499 4 C s
72 -5.151977 3 N s 98 -4.245114 4 C px
14 -3.879076 1 C s 188 3.682121 7 N s
130 -3.634398 5 O s 155 3.632312 6 N s
68 -3.435302 3 N s 73 -2.924501 3 N px
Vector 83 Occ=0.000000D+00 E= 7.559917D-01
MO Center= 5.9D-02, 2.4D-01, 4.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.710449 6 N s 43 3.174409 2 O s
68 -2.880258 3 N s 12 2.754521 1 C py
98 -1.878024 4 C px 99 1.773103 4 C py
156 -1.714893 6 N px 184 -1.685942 7 N s
72 -1.546608 3 N s 130 -1.542132 5 O s
Vector 84 Occ=0.000000D+00 E= 7.602573D-01
MO Center= -9.8D-02, 1.8D-01, 9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.658692 4 C s 68 7.263456 3 N s
99 6.167611 4 C py 14 -5.707803 1 C s
159 -5.703291 6 N s 11 4.540613 1 C px
43 4.233399 2 O s 72 4.109588 3 N s
130 -3.626666 5 O s 188 -3.336565 7 N s
Vector 85 Occ=0.000000D+00 E= 7.853855D-01
MO Center= 1.1D+00, -7.1D-02, 2.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.626469 6 N s 155 -6.640319 6 N s
160 -4.897992 6 N px 97 -4.143006 4 C s
226 3.934872 10 H s 161 -3.523569 6 N py
72 -3.294902 3 N s 184 -2.797790 7 N s
73 -2.479316 3 N px 151 2.421851 6 N s
Vector 86 Occ=0.000000D+00 E= 7.965038D-01
MO Center= -3.3D-01, -2.8D-01, 3.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.754100 7 N s 43 4.633469 2 O s
12 3.382698 1 C py 155 -2.038894 6 N s
98 1.919495 4 C px 11 1.712388 1 C px
39 -1.490630 2 O s 70 1.459883 3 N py
185 1.461729 7 N px 99 1.275322 4 C py
Vector 87 Occ=0.000000D+00 E= 8.215675D-01
MO Center= 3.0D-01, -2.2D-01, -2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.644863 7 N s 159 -8.445980 6 N s
14 -6.428216 1 C s 101 6.143116 4 C s
184 -3.606103 7 N s 97 3.295855 4 C s
72 -3.080757 3 N s 68 2.531609 3 N s
103 -2.269489 4 C py 99 -2.109148 4 C py
Vector 88 Occ=0.000000D+00 E= 8.335828D-01
MO Center= -2.7D-01, -4.2D-01, 4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.771298 3 N s 159 8.689749 6 N s
97 -8.307650 4 C s 188 -7.377241 7 N s
72 -6.638439 3 N s 160 -5.796994 6 N px
226 4.242421 10 H s 184 -4.068863 7 N s
11 3.578450 1 C px 64 -3.594817 3 N s
Vector 89 Occ=0.000000D+00 E= 8.412584D-01
MO Center= 2.7D-01, -6.2D-02, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.144554 7 N s 188 -9.056933 7 N s
10 -7.500934 1 C s 97 -6.782674 4 C s
72 6.738612 3 N s 73 5.536134 3 N px
155 5.018541 6 N s 216 3.860027 9 H s
160 3.465180 6 N px 159 3.374841 6 N s
Vector 90 Occ=0.000000D+00 E= 8.463268D-01
MO Center= 5.5D-01, -3.4D-01, 2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.033046 6 N s 10 11.581580 1 C s
188 -11.251547 7 N s 14 6.150766 1 C s
155 -5.228078 6 N s 101 -4.404006 4 C s
68 -3.940565 3 N s 73 -3.817354 3 N px
160 -3.466180 6 N px 216 -3.346182 9 H s
Vector 91 Occ=0.000000D+00 E= 8.603947D-01
MO Center= 6.3D-01, -6.3D-02, 9.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.023691 6 N s 188 -10.311239 7 N s
97 -5.843781 4 C s 101 -4.565959 4 C s
160 -4.260527 6 N px 161 -3.886970 6 N py
14 3.696997 1 C s 155 -3.174744 6 N s
72 -2.942111 3 N s 226 2.821435 10 H s
Vector 92 Occ=0.000000D+00 E= 8.872008D-01
MO Center= 9.6D-02, -4.3D-01, 1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.976058 6 N s 155 -8.633862 6 N s
188 -7.224519 7 N s 101 -6.947300 4 C s
184 5.436269 7 N s 14 5.356014 1 C s
16 4.426494 1 C py 97 4.289531 4 C s
186 3.977315 7 N py 190 -3.977224 7 N py
Vector 93 Occ=0.000000D+00 E= 9.339969D-01
MO Center= 5.4D-01, -6.2D-01, -2.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.775151 7 N s 159 -11.182672 6 N s
155 10.807599 6 N s 188 9.716515 7 N s
101 8.074132 4 C s 14 -7.429080 1 C s
16 -5.106584 1 C py 190 4.430277 7 N py
10 3.932960 1 C s 103 -2.954838 4 C py
Vector 94 Occ=0.000000D+00 E= 9.387269D-01
MO Center= -3.2D-02, -2.0D-01, 1.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.100052 7 N s 10 -8.115730 1 C s
155 -6.048200 6 N s 68 5.119725 3 N s
11 -4.739133 1 C px 185 -4.646002 7 N px
98 4.550366 4 C px 159 -2.932408 6 N s
188 2.306285 7 N s 180 -2.018398 7 N s
Vector 95 Occ=0.000000D+00 E= 9.549178D-01
MO Center= -2.3D-01, -5.9D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.856874 6 N s 188 -12.713450 7 N s
14 6.708107 1 C s 101 -6.720258 4 C s
184 3.974056 7 N s 161 -3.614459 6 N py
155 -3.559605 6 N s 190 -3.559268 7 N py
16 3.453940 1 C py 97 -2.976703 4 C s
Vector 96 Occ=0.000000D+00 E= 9.758421D-01
MO Center= 1.8D-01, 2.6D-02, -1.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.701630 7 N s 159 10.680655 6 N s
155 -8.385097 6 N s 184 7.894830 7 N s
99 -6.796620 4 C py 43 -6.478825 2 O s
130 6.248298 5 O s 12 -4.882871 1 C py
190 -4.609222 7 N py 161 -4.254022 6 N py
Vector 97 Occ=0.000000D+00 E= 9.947184D-01
MO Center= -2.0D-01, -1.4D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.028510 4 C s 68 6.845643 3 N s
99 5.822509 4 C py 155 5.403965 6 N s
188 4.525834 7 N s 10 -4.487721 1 C s
69 4.490830 3 N px 14 -4.365460 1 C s
43 -4.059508 2 O s 184 4.042366 7 N s
Vector 98 Occ=0.000000D+00 E= 1.029120D+00
MO Center= -9.7D-02, 2.4D-02, 3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.192975 4 C s 68 -4.989917 3 N s
10 4.951278 1 C s 43 -4.039645 2 O s
99 -3.936818 4 C py 155 -3.788751 6 N s
39 3.497636 2 O s 101 3.203635 4 C s
126 2.174294 5 O s 188 2.184939 7 N s
Vector 99 Occ=0.000000D+00 E= 1.051352D+00
MO Center= -5.9D-01, -4.0D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.205685 1 C s 155 -4.886383 6 N s
69 -4.494921 3 N px 72 -4.495900 3 N s
97 4.138571 4 C s 184 -4.065619 7 N s
39 -3.680470 2 O s 68 -3.466246 3 N s
126 -2.794420 5 O s 114 2.306882 4 C dyy
Vector 100 Occ=0.000000D+00 E= 1.086451D+00
MO Center= -8.9D-02, 1.0D+00, -1.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.236372 4 C py 130 -5.656793 5 O s
68 5.497563 3 N s 69 4.948517 3 N px
101 -3.525516 4 C s 159 3.312061 6 N s
14 3.114161 1 C s 10 -2.963412 1 C s
103 2.938255 4 C py 128 2.774097 5 O py
Vector 101 Occ=0.000000D+00 E= 1.097388D+00
MO Center= -4.9D-02, -1.1D-01, -4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.247986 7 N s 188 6.821399 7 N s
159 -6.260818 6 N s 97 6.166979 4 C s
156 5.505096 6 N px 155 -4.957922 6 N s
11 -4.830511 1 C px 99 -4.370037 4 C py
68 -3.978461 3 N s 185 -3.752817 7 N px
Vector 102 Occ=0.000000D+00 E= 1.104192D+00
MO Center= -4.0D-01, -5.4D-01, -4.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.376267 7 N s 97 -4.760707 4 C s
14 -3.662208 1 C s 101 3.473088 4 C s
16 -3.259874 1 C py 159 -2.945716 6 N s
155 2.676928 6 N s 41 -2.049770 2 O py
103 -2.047737 4 C py 190 1.921064 7 N py
Vector 103 Occ=0.000000D+00 E= 1.106084D+00
MO Center= -3.2D-01, -8.1D-01, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.267721 2 O s 101 -6.032824 4 C s
16 5.402208 1 C py 14 4.447081 1 C s
68 -4.348731 3 N s 188 -4.134215 7 N s
12 3.701890 1 C py 39 -3.401092 2 O s
126 -3.208071 5 O s 69 -3.036689 3 N px
Vector 104 Occ=0.000000D+00 E= 1.150839D+00
MO Center= -6.7D-01, -4.0D-01, -1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.103975 1 C s 184 -7.668080 7 N s
159 4.312766 6 N s 39 4.119360 2 O s
12 3.539841 1 C py 11 3.323040 1 C px
72 -2.420612 3 N s 130 -2.220290 5 O s
14 1.977079 1 C s 185 1.919704 7 N px
Vector 105 Occ=0.000000D+00 E= 1.179925D+00
MO Center= -3.8D-01, 2.1D-01, 1.4D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.905946 7 N s 39 5.745753 2 O s
12 4.681590 1 C py 11 3.773120 1 C px
97 3.336803 4 C s 130 -2.754354 5 O s
226 -2.058619 10 H s 69 -1.967431 3 N px
68 -1.946091 3 N s 126 1.933190 5 O s
Vector 106 Occ=0.000000D+00 E= 1.196568D+00
MO Center= -4.2D-02, 4.6D-01, 3.6D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.343781 7 N s 10 8.190293 1 C s
97 -6.042251 4 C s 68 4.834181 3 N s
99 4.606093 4 C py 11 4.072224 1 C px
126 -3.817613 5 O s 155 3.568974 6 N s
157 -2.519980 6 N py 14 -2.432922 1 C s
Vector 107 Occ=0.000000D+00 E= 1.221176D+00
MO Center= -9.6D-02, 1.3D+00, 7.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.489929 1 C s 39 -2.219015 2 O s
157 -2.172390 6 N py 68 -1.803688 3 N s
184 -1.724516 7 N s 98 1.409839 4 C px
129 1.383173 5 O pz 41 -1.219784 2 O py
102 1.221993 4 C px 101 1.211590 4 C s
Vector 108 Occ=0.000000D+00 E= 1.228312D+00
MO Center= -2.2D-01, 1.1D+00, -6.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.312421 3 N s 97 -5.803603 4 C s
10 -4.698097 1 C s 156 -2.432335 6 N px
11 2.407380 1 C px 155 1.921955 6 N s
14 -1.906522 1 C s 12 -1.846999 1 C py
41 1.707304 2 O py 39 1.527115 2 O s
Vector 109 Occ=0.000000D+00 E= 1.252300D+00
MO Center= -1.6D-01, 1.3D+00, -6.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.724910 4 C s 188 5.537155 7 N s
126 -4.280651 5 O s 10 -4.186565 1 C s
159 -3.570248 6 N s 101 3.477754 4 C s
14 -3.282514 1 C s 157 -2.992607 6 N py
127 -2.188086 5 O px 102 -1.962273 4 C px
Vector 110 Occ=0.000000D+00 E= 1.273689D+00
MO Center= -2.7D-01, -4.3D-01, 9.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.038237 3 N s 97 -6.541870 4 C s
39 -4.630551 2 O s 126 4.361401 5 O s
12 -3.708813 1 C py 159 3.426163 6 N s
70 3.163200 3 N py 98 3.008182 4 C px
188 -2.492538 7 N s 184 -2.433196 7 N s
Vector 111 Occ=0.000000D+00 E= 1.284052D+00
MO Center= -2.4D-01, -4.5D-02, -1.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.510126 2 O s 184 -8.256331 7 N s
11 8.055088 1 C px 155 6.106851 6 N s
12 5.742399 1 C py 126 -4.327208 5 O s
98 -3.874751 4 C px 159 -3.090733 6 N s
41 3.031383 2 O py 70 -2.924925 3 N py
Vector 112 Occ=0.000000D+00 E= 1.310836D+00
MO Center= -1.8D-01, -9.9D-02, 1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.027572 1 C s 97 -9.585391 4 C s
159 9.495505 6 N s 188 -8.367543 7 N s
184 7.713516 7 N s 70 5.776460 3 N py
12 5.622428 1 C py 68 -5.478254 3 N s
155 -4.834510 6 N s 72 -4.509985 3 N s
Vector 113 Occ=0.000000D+00 E= 1.343437D+00
MO Center= 1.7D-02, -5.2D-02, 2.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.996580 5 O s 184 -8.371385 7 N s
12 8.197444 1 C py 99 6.211720 4 C py
39 6.018561 2 O s 159 -6.035342 6 N s
157 -5.860506 6 N py 188 4.613828 7 N s
10 -4.465250 1 C s 186 -3.679888 7 N py
Vector 114 Occ=0.000000D+00 E= 1.376974D+00
MO Center= -2.5D-01, -6.5D-01, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.155024 4 C s 68 3.957108 3 N s
12 -3.049441 1 C py 10 -2.701626 1 C s
69 2.261994 3 N px 126 -2.152496 5 O s
159 -2.031655 6 N s 184 -2.026834 7 N s
70 -1.945901 3 N py 99 1.925608 4 C py
Vector 115 Occ=0.000000D+00 E= 1.380302D+00
MO Center= 3.0D-02, -7.6D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.856918 7 N s 157 2.402100 6 N py
10 -2.293556 1 C s 69 2.235709 3 N px
206 2.215147 8 H s 99 2.186565 4 C py
126 -2.154706 5 O s 226 -2.016240 10 H s
216 1.929333 9 H s 98 -1.880800 4 C px
Vector 116 Occ=0.000000D+00 E= 1.429492D+00
MO Center= 1.5D-01, 1.8D-01, 7.6D-04, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.623850 1 C s 97 9.729865 4 C s
99 9.130400 4 C py 126 -7.386887 5 O s
68 6.848203 3 N s 130 -5.086802 5 O s
101 4.821671 4 C s 184 -4.750490 7 N s
155 4.609260 6 N s 6 -4.417463 1 C s
Vector 117 Occ=0.000000D+00 E= 1.450613D+00
MO Center= 5.5D-02, 3.9D-01, -8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.529423 5 O s 99 8.181913 4 C py
159 7.510920 6 N s 155 7.163241 6 N s
98 -5.828523 4 C px 69 4.256410 3 N px
156 -4.027452 6 N px 215 3.538313 9 H s
130 -3.146288 5 O s 226 -2.771760 10 H s
Vector 118 Occ=0.000000D+00 E= 1.461945D+00
MO Center= -1.0D+00, 1.6D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.536112 4 C py 126 -6.378010 5 O s
216 -5.496869 9 H s 156 -4.290467 6 N px
68 4.241554 3 N s 72 4.027433 3 N s
39 -3.394813 2 O s 73 -3.381704 3 N px
160 -3.314880 6 N px 226 3.324552 10 H s
Vector 119 Occ=0.000000D+00 E= 1.481144D+00
MO Center= 8.1D-02, -1.2D-01, -7.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.008891 1 C s 188 -5.311177 7 N s
39 4.635804 2 O s 159 4.611992 6 N s
97 -4.512448 4 C s 126 -3.690861 5 O s
6 -3.412179 1 C s 14 3.166447 1 C s
24 -2.792290 1 C dxx 27 -2.665286 1 C dyy
Vector 120 Occ=0.000000D+00 E= 1.518008D+00
MO Center= 1.4D-01, 8.1D-01, 3.0D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.573540 7 N s 97 5.814652 4 C s
126 5.015719 5 O s 157 4.188787 6 N py
155 -4.123478 6 N s 99 -3.264908 4 C py
114 -3.175092 4 C dyy 93 -3.145321 4 C s
159 -2.858419 6 N s 186 2.617831 7 N py
Vector 121 Occ=0.000000D+00 E= 1.544917D+00
MO Center= -1.1D-01, 8.9D-01, -2.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.133384 4 C s 72 -7.393022 3 N s
101 6.838306 4 C s 10 6.640822 1 C s
93 -6.272763 4 C s 159 -5.548928 6 N s
126 5.417727 5 O s 111 -5.374307 4 C dxx
68 -5.057644 3 N s 114 -4.593289 4 C dyy
Vector 122 Occ=0.000000D+00 E= 1.558046D+00
MO Center= -1.4D-01, -1.4D-01, -1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.136997 4 C s 68 -11.015614 3 N s
99 -8.634003 4 C py 69 -8.251422 3 N px
10 7.835822 1 C s 72 -6.323455 3 N s
156 6.161607 6 N px 155 -5.184773 6 N s
12 4.476397 1 C py 215 -4.314843 9 H s
Vector 123 Occ=0.000000D+00 E= 1.572195D+00
MO Center= 3.1D-01, -2.3D-02, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.395929 1 C s 156 -5.083496 6 N px
14 4.611592 1 C s 98 -4.396574 4 C px
155 4.325817 6 N s 225 4.004743 10 H s
70 -3.977543 3 N py 24 -3.893433 1 C dxx
6 -3.851737 1 C s 160 -3.863523 6 N px
Vector 124 Occ=0.000000D+00 E= 1.614155D+00
MO Center= -3.8D-01, 1.9D-01, 1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.655122 6 N s 126 -3.406357 5 O s
99 3.133795 4 C py 156 -2.876759 6 N px
98 -2.830936 4 C px 97 -2.616932 4 C s
69 -2.364993 3 N px 188 -2.311043 7 N s
11 2.257323 1 C px 159 2.094783 6 N s
Vector 125 Occ=0.000000D+00 E= 1.648680D+00
MO Center= 1.4D-01, -9.3D-02, -8.5D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.172526 6 N s 184 4.988380 7 N s
68 -4.322749 3 N s 156 -4.143197 6 N px
11 -3.442245 1 C px 70 3.245912 3 N py
101 2.532964 4 C s 69 -2.431498 3 N px
93 -2.312262 4 C s 126 2.268652 5 O s
Vector 126 Occ=0.000000D+00 E= 1.664384D+00
MO Center= 1.7D-01, 1.4D-01, 5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.603277 2 O s 26 2.305087 1 C dxz
68 1.962168 3 N s 200 1.898435 7 N dxz
205 -1.271497 8 H s 72 1.044037 3 N s
187 -0.957130 7 N pz 40 0.929950 2 O px
42 0.927639 2 O pz 142 -0.918255 5 O dxz
Vector 127 Occ=0.000000D+00 E= 1.724123D+00
MO Center= 4.9D-01, 1.7D-01, 3.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.037850 7 N s 10 -2.476852 1 C s
68 2.332332 3 N s 202 -1.528384 7 N dyz
173 -1.504452 6 N dyz 11 -1.415366 1 C px
12 -1.322021 1 C py 187 -1.218978 7 N pz
157 1.210334 6 N py 69 1.193319 3 N px
Vector 128 Occ=0.000000D+00 E= 1.734552D+00
MO Center= -1.1D-01, 1.0D+00, 7.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.420387 3 N s 12 -5.534687 1 C py
69 5.188581 3 N px 10 -4.631840 1 C s
184 3.947958 7 N s 72 3.705140 3 N s
215 2.730277 9 H s 156 -2.707832 6 N px
39 -2.690108 2 O s 64 -2.313961 3 N s
Vector 129 Occ=0.000000D+00 E= 1.814861D+00
MO Center= -4.2D-02, -2.2D-01, 2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.554993 3 N s 97 -6.266722 4 C s
10 -3.969467 1 C s 184 3.341143 7 N s
157 2.826932 6 N py 69 2.600194 3 N px
64 -1.996581 3 N s 70 -1.953684 3 N py
99 1.954706 4 C py 6 -1.927808 1 C s
Vector 130 Occ=0.000000D+00 E= 1.843113D+00
MO Center= -4.7D-01, -4.4D-01, -3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.438102 6 N s 101 3.173323 4 C s
97 3.148115 4 C s 159 -3.156717 6 N s
70 2.546682 3 N py 98 2.513188 4 C px
83 2.461303 3 N dxy 14 -2.399667 1 C s
184 2.073714 7 N s 112 -1.751824 4 C dxy
Vector 131 Occ=0.000000D+00 E= 1.885433D+00
MO Center= 2.1D-01, -2.9D-01, 4.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.159379 7 N s 10 -8.996691 1 C s
11 -5.595261 1 C px 14 -5.254771 1 C s
188 4.518447 7 N s 101 4.401434 4 C s
159 -4.349485 6 N s 185 -4.133485 7 N px
69 3.811499 3 N px 72 3.292940 3 N s
Vector 132 Occ=0.000000D+00 E= 1.925740D+00
MO Center= 5.1D-01, -6.1D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.122563 7 N s 155 -8.427292 6 N s
186 6.340138 7 N py 10 -5.824208 1 C s
157 5.176583 6 N py 188 -4.845559 7 N s
159 4.531124 6 N s 12 -4.428612 1 C py
101 -3.715965 4 C s 180 -3.566315 7 N s
Vector 133 Occ=0.000000D+00 E= 1.963994D+00
MO Center= -1.1D-01, 9.1D-01, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.742491 2 O s 68 2.679872 3 N s
113 -1.939082 4 C dxz 26 1.468749 1 C dxz
86 -1.441071 3 N dyz 142 1.283249 5 O dxz
173 1.278323 6 N dyz 184 -1.098714 7 N s
200 0.964627 7 N dxz 215 -0.888860 9 H s
Vector 134 Occ=0.000000D+00 E= 1.968831D+00
MO Center= -1.3D-01, 7.1D-02, -6.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.730292 3 N s 155 9.966935 6 N s
97 -3.519600 4 C s 159 -3.348209 6 N s
99 2.976971 4 C py 87 -2.765569 3 N dzz
215 -2.676693 9 H s 101 2.442608 4 C s
27 -2.373316 1 C dyy 12 -2.195764 1 C py
Vector 135 Occ=0.000000D+00 E= 2.014686D+00
MO Center= 1.1D-01, -2.3D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.883927 7 N s 11 -5.924072 1 C px
185 -4.816843 7 N px 188 4.434838 7 N s
68 -4.361464 3 N s 159 -4.268845 6 N s
155 -3.268755 6 N s 98 2.918716 4 C px
156 2.772360 6 N px 157 -2.284972 6 N py
Vector 136 Occ=0.000000D+00 E= 2.033150D+00
MO Center= 2.4D-01, 2.5D-01, 4.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.217378 6 N s 68 -9.801368 3 N s
159 -9.758763 6 N s 184 -7.121639 7 N s
188 4.765020 7 N s 72 4.688147 3 N s
101 4.149897 4 C s 160 3.817541 6 N px
14 -3.612169 1 C s 225 -3.537140 10 H s
Vector 137 Occ=0.000000D+00 E= 2.050705D+00
MO Center= -4.3D-02, -8.2D-01, -2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.091358 6 N s 184 -5.772359 7 N s
155 -4.780397 6 N s 188 -4.448757 7 N s
225 2.823416 10 H s 97 -2.308974 4 C s
185 2.317788 7 N px 161 -2.265080 6 N py
101 -2.106148 4 C s 114 2.082835 4 C dyy
Vector 138 Occ=0.000000D+00 E= 2.117519D+00
MO Center= -2.0D-02, 7.3D-02, -5.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.087481 7 N s 215 5.076437 9 H s
114 4.171780 4 C dyy 225 4.003635 10 H s
39 -3.892490 2 O s 82 -3.596246 3 N dxx
10 -3.331155 1 C s 72 3.115289 3 N s
126 -3.079039 5 O s 169 -2.571456 6 N dxx
Vector 139 Occ=0.000000D+00 E= 2.146609D+00
MO Center= 2.3D-01, 7.9D-03, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.203355 4 C dyy 159 4.207231 6 N s
188 -4.200258 7 N s 186 3.109894 7 N py
12 -2.902615 1 C py 43 -2.604593 2 O s
172 -2.329891 6 N dyy 225 2.304185 10 H s
126 -2.231646 5 O s 10 2.160687 1 C s
Vector 140 Occ=0.000000D+00 E= 2.182294D+00
MO Center= -6.3D-01, -1.1D+00, -6.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.469092 2 O s 205 -5.412213 8 H s
42 2.486113 2 O pz 40 2.466198 2 O px
27 -2.003396 1 C dyy 68 1.670677 3 N s
215 -1.620816 9 H s 212 -1.596995 8 H py
57 -1.514698 2 O dyz 184 1.482163 7 N s
Vector 141 Occ=0.000000D+00 E= 2.207635D+00
MO Center= 5.5D-01, -7.8D-01, 6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.583882 7 N s 188 -11.709644 7 N s
159 6.919140 6 N s 155 -6.284214 6 N s
68 -5.559254 3 N s 14 4.117107 1 C s
25 4.118830 1 C dxy 101 -3.851764 4 C s
198 -3.478785 7 N dxx 180 -3.452557 7 N s
Vector 142 Occ=0.000000D+00 E= 2.233292D+00
MO Center= -3.9D-02, 6.6D-01, -7.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.977835 7 N s 188 -2.748306 7 N s
115 -2.297690 4 C dyz 14 2.176613 1 C s
39 2.168993 2 O s 144 -1.667235 5 O dyz
201 -1.595268 7 N dyy 205 -1.590104 8 H s
180 -1.514161 7 N s 101 -1.498144 4 C s
Vector 143 Occ=0.000000D+00 E= 2.270232D+00
MO Center= -2.9D-02, 3.4D-02, 5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.613811 6 N s 215 -3.456602 9 H s
12 3.419808 1 C py 43 3.265308 2 O s
188 -3.243741 7 N s 205 2.667867 8 H s
225 -2.608050 10 H s 41 2.523997 2 O py
25 -2.464142 1 C dxy 114 -2.338311 4 C dyy
Vector 144 Occ=0.000000D+00 E= 2.325943D+00
MO Center= -1.6D-01, -4.2D-01, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.073344 6 N s 159 -3.788347 6 N s
205 -3.253760 8 H s 215 3.139485 9 H s
25 2.948518 1 C dxy 27 2.668115 1 C dyy
188 2.454620 7 N s 199 2.262006 7 N dxy
39 1.991176 2 O s 69 1.933589 3 N px
Vector 145 Occ=0.000000D+00 E= 2.390815D+00
MO Center= 5.9D-02, 2.7D-01, 4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.370426 6 N s 188 -4.667122 7 N s
215 4.610889 9 H s 39 -4.511286 2 O s
225 -4.309823 10 H s 72 -3.944343 3 N s
112 3.676751 4 C dxy 82 -3.537001 3 N dxx
155 -3.447336 6 N s 169 3.398664 6 N dxx
Vector 146 Occ=0.000000D+00 E= 2.511311D+00
MO Center= -1.3D-01, -9.4D-01, 7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.882927 2 O s 225 -4.681005 10 H s
12 4.480357 1 C py 41 3.167242 2 O py
156 3.138255 6 N px 11 2.670946 1 C px
157 2.596515 6 N py 6 -2.199211 1 C s
215 2.187980 9 H s 169 2.029068 6 N dxx
Vector 147 Occ=0.000000D+00 E= 2.612684D+00
MO Center= -4.6D-01, -1.1D+00, 4.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.745130 2 O s 25 -4.007374 1 C dxy
12 2.977010 1 C py 24 -2.682226 1 C dxx
205 -2.687019 8 H s 14 2.469562 1 C s
101 -2.335286 4 C s 188 -2.315886 7 N s
41 2.253111 2 O py 6 -2.163271 1 C s
Vector 148 Occ=0.000000D+00 E= 2.673751D+00
MO Center= -3.9D-03, 1.4D+00, -3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.025115 4 C dxy 159 -2.915240 6 N s
155 2.627205 6 N s 25 2.484313 1 C dxy
188 2.438921 7 N s 101 2.236398 4 C s
14 -2.187473 1 C s 172 -1.937419 6 N dyy
141 1.815661 5 O dxy 127 -1.475875 5 O px
Vector 149 Occ=0.000000D+00 E= 2.704477D+00
MO Center= -3.3D-01, 1.7D+00, -6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.215903 5 O s 99 -6.359713 4 C py
128 -5.945624 5 O py 184 4.643298 7 N s
39 -4.573959 2 O s 12 -4.526630 1 C py
93 -4.314566 4 C s 97 -3.842059 4 C s
114 -3.791316 4 C dyy 155 -3.407284 6 N s
Vector 150 Occ=0.000000D+00 E= 2.754947D+00
MO Center= -5.8D-01, -1.9D+00, 1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.200052 1 C s 126 -2.905030 5 O s
39 2.858841 2 O s 101 2.574563 4 C s
184 -2.535115 7 N s 97 1.947767 4 C s
99 1.904759 4 C py 16 -1.808745 1 C py
43 -1.724290 2 O s 188 1.699349 7 N s
Vector 151 Occ=0.000000D+00 E= 2.899515D+00
MO Center= -1.8D-01, -7.7D-02, -1.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.597933 3 N px 215 1.494626 9 H s
9 1.425288 1 C pz 126 -1.342078 5 O s
99 1.222929 4 C py 97 -1.197081 4 C s
96 1.160237 4 C pz 5 -0.994522 1 C pz
101 -0.826079 4 C s 92 -0.819253 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.937754D+00
MO Center= -2.3D-01, 2.5D-01, -4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.988753 4 C s 159 -1.589710 6 N s
96 -1.483619 4 C pz 188 1.373885 7 N s
16 -1.257970 1 C py 68 -1.218523 3 N s
9 1.212420 1 C pz 92 0.991701 4 C pz
97 0.992274 4 C s 39 0.935485 2 O s
Vector 153 Occ=0.000000D+00 E= 3.060952D+00
MO Center= -4.4D-02, 4.7D-01, -7.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.625479 9 H s 225 -4.518874 10 H s
69 4.422267 3 N px 184 3.916509 7 N s
159 -3.823031 6 N s 156 3.742860 6 N px
188 2.794208 7 N s 11 -2.007468 1 C px
101 1.824797 4 C s 14 -1.783656 1 C s
Vector 154 Occ=0.000000D+00 E= 3.184790D+00
MO Center= -2.3D-01, -2.5D-01, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.799936 2 O s 184 -4.114636 7 N s
43 -3.191253 2 O s 114 -3.136673 4 C dyy
10 2.714399 1 C s 72 2.710718 3 N s
69 1.852245 3 N px 157 -1.809241 6 N py
16 -1.790407 1 C py 27 -1.782690 1 C dyy
Vector 155 Occ=0.000000D+00 E= 3.200362D+00
MO Center= -4.1D-01, 2.1D+00, -7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.658065 5 O s 99 -3.420232 4 C py
143 -2.827040 5 O dyy 155 -2.788318 6 N s
145 -2.725534 5 O dzz 140 -2.681427 5 O dxx
122 -2.036440 5 O s 14 1.993775 1 C s
130 -1.918968 5 O s 159 1.552548 6 N s
Vector 156 Occ=0.000000D+00 E= 3.240170D+00
MO Center= -6.4D-01, -1.1D+00, -8.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.245707 2 O s 126 -4.802902 5 O s
12 2.933449 1 C py 43 -2.734067 2 O s
58 -2.322645 2 O dzz 53 -2.195587 2 O dxx
56 -2.159818 2 O dyy 69 -2.130318 3 N px
184 -2.019742 7 N s 188 2.028135 7 N s
Vector 157 Occ=0.000000D+00 E= 3.290615D+00
MO Center= -1.1D-01, 3.0D-01, -3.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.591674 7 N s 126 2.217581 5 O s
157 1.358071 6 N py 99 -1.339504 4 C py
107 1.316260 4 C dxz 20 -1.221572 1 C dxz
205 -1.096204 8 H s 155 -1.021365 6 N s
113 -0.868541 4 C dxz 26 0.848062 1 C dxz
Vector 158 Occ=0.000000D+00 E= 3.320550D+00
MO Center= -1.5D-01, 4.3D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.448477 7 N s 126 2.199050 5 O s
39 -1.504197 2 O s 72 -1.442421 3 N s
97 -1.444693 4 C s 11 -1.271980 1 C px
107 -1.163247 4 C dxz 99 -1.071384 4 C py
43 1.037015 2 O s 156 1.013507 6 N px
Vector 159 Occ=0.000000D+00 E= 3.381980D+00
MO Center= -4.2D-01, -1.2D-01, -1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.593101 1 C s 184 -3.630194 7 N s
97 -3.225889 4 C s 99 2.281322 4 C py
12 2.176136 1 C py 155 1.848276 6 N s
11 1.806019 1 C px 185 1.336637 7 N px
74 1.275756 3 N py 95 -1.247021 4 C py
Vector 160 Occ=0.000000D+00 E= 3.405252D+00
MO Center= -1.3D-01, 1.6D-01, -1.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.389516 4 C s 68 -3.707340 3 N s
155 -2.189331 6 N s 39 2.042524 2 O s
25 -1.417142 1 C dxy 10 1.281720 1 C s
99 -1.286469 4 C py 205 -1.273768 8 H s
11 -1.158777 1 C px 126 -1.107926 5 O s
Vector 161 Occ=0.000000D+00 E= 3.427111D+00
MO Center= -1.2D-01, 2.3D-01, -3.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.251461 3 N s 99 3.756368 4 C py
97 -3.241314 4 C s 155 3.249048 6 N s
69 2.873257 3 N px 156 -2.483137 6 N px
184 -2.485836 7 N s 225 2.315409 10 H s
10 -2.270047 1 C s 126 -1.979885 5 O s
Vector 162 Occ=0.000000D+00 E= 3.432111D+00
MO Center= -1.7D-01, -2.1D-01, -1.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.189169 7 N s 155 -4.245010 6 N s
126 3.714366 5 O s 99 -2.514457 4 C py
11 -2.485529 1 C px 39 -1.975587 2 O s
10 -1.899434 1 C s 98 1.644231 4 C px
25 -1.577196 1 C dxy 112 -1.539270 4 C dxy
Vector 163 Occ=0.000000D+00 E= 3.474980D+00
MO Center= -1.7D-01, 1.7D-01, -3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.077184 6 N s 39 -1.732119 2 O s
112 1.626548 4 C dxy 98 -1.532055 4 C px
68 -1.483966 3 N s 156 -1.296963 6 N px
22 -1.255703 1 C dyz 28 1.252010 1 C dyz
126 -1.150513 5 O s 109 -1.048820 4 C dyz
Vector 164 Occ=0.000000D+00 E= 3.529497D+00
MO Center= -2.3D-01, 3.6D-01, -5.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.224397 3 N s 69 2.795598 3 N px
112 -2.744014 4 C dxy 99 2.481902 4 C py
97 -2.346073 4 C s 72 2.092911 3 N s
98 1.990948 4 C px 94 1.801380 4 C px
27 -1.584952 1 C dyy 70 1.459896 3 N py
Vector 165 Occ=0.000000D+00 E= 3.556644D+00
MO Center= 3.4D-02, -4.4D-02, 5.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.073020 1 C s 159 2.751359 6 N s
70 2.652399 3 N py 68 -2.619150 3 N s
72 -2.606946 3 N s 69 -2.425867 3 N px
155 -2.176734 6 N s 215 -1.934265 9 H s
25 -1.878204 1 C dxy 126 1.773433 5 O s
Vector 166 Occ=0.000000D+00 E= 3.576440D+00
MO Center= -2.3D-01, 3.8D-01, -3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.335498 4 C s 155 -4.080676 6 N s
99 -2.856113 4 C py 72 -2.838840 3 N s
126 2.444592 5 O s 39 -2.426121 2 O s
215 -2.398280 9 H s 70 -2.082562 3 N py
188 2.028393 7 N s 10 -1.752681 1 C s
Vector 167 Occ=0.000000D+00 E= 3.651268D+00
MO Center= 1.3D-01, -2.4D-01, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.069299 2 O s 184 -3.251512 7 N s
10 -2.736504 1 C s 11 2.019578 1 C px
155 2.015183 6 N s 7 1.781290 1 C px
185 1.634562 7 N px 41 1.441433 2 O py
8 1.391014 1 C py 25 -1.371695 1 C dxy
Vector 168 Occ=0.000000D+00 E= 3.683388D+00
MO Center= -2.1D-01, -1.4D-01, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.440714 5 O s 184 -4.462377 7 N s
10 4.255291 1 C s 188 -3.515634 7 N s
159 3.156717 6 N s 215 -2.453785 9 H s
39 2.403455 2 O s 155 2.369302 6 N s
95 2.077342 4 C py 14 2.063913 1 C s
Vector 169 Occ=0.000000D+00 E= 3.710617D+00
MO Center= 3.6D-01, 2.5D-02, 2.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.045955 7 N s 39 -3.332214 2 O s
155 -2.635588 6 N s 156 1.861245 6 N px
185 -1.697149 7 N px 97 1.666106 4 C s
11 -1.654172 1 C px 159 -1.575651 6 N s
8 -1.496353 1 C py 25 1.490245 1 C dxy
Vector 170 Occ=0.000000D+00 E= 3.766578D+00
MO Center= -2.6D-01, 2.1D-01, -5.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.740211 3 N s 126 -2.655957 5 O s
99 2.446361 4 C py 97 -2.397637 4 C s
10 -2.067972 1 C s 155 1.884903 6 N s
69 1.575152 3 N px 156 -1.423530 6 N px
95 1.380767 4 C py 128 1.365791 5 O py
Vector 171 Occ=0.000000D+00 E= 3.804693D+00
MO Center= -5.3D-01, -2.1D+00, 3.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.239529 6 N s 188 -2.305829 7 N s
10 2.205620 1 C s 12 1.819009 1 C py
184 -1.623452 7 N s 25 -1.418815 1 C dxy
126 -1.373630 5 O s 190 -1.324911 7 N py
39 1.189990 2 O s 16 1.104701 1 C py
Vector 172 Occ=0.000000D+00 E= 3.858632D+00
MO Center= -2.8D-01, 1.5D-01, -5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.550659 3 N s 99 3.967798 4 C py
97 -3.879570 4 C s 69 3.632124 3 N px
155 3.576362 6 N s 126 -3.201665 5 O s
72 3.069655 3 N s 10 -2.875324 1 C s
12 -2.126148 1 C py 156 -1.877428 6 N px
Vector 173 Occ=0.000000D+00 E= 3.903447D+00
MO Center= 4.6D-01, 4.9D-01, 2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.192759 7 N s 97 2.963650 4 C s
188 2.239455 7 N s 39 -1.832653 2 O s
10 -1.794315 1 C s 111 -1.764182 4 C dxx
226 -1.656993 10 H s 93 -1.637897 4 C s
12 -1.555558 1 C py 112 -1.467814 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.971943D+00
MO Center= 9.4D-01, -5.0D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.453293 7 N s 97 1.612013 4 C s
159 -1.355108 6 N s 126 1.286996 5 O s
156 1.228811 6 N px 99 -1.212917 4 C py
157 1.203828 6 N py 155 -1.196878 6 N s
183 -1.143049 7 N pz 225 -1.112468 10 H s
Vector 175 Occ=0.000000D+00 E= 3.998840D+00
MO Center= -5.1D-01, -2.2D+00, 3.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.542509 3 N s 184 -2.094033 7 N s
11 1.231383 1 C px 12 -1.077682 1 C py
155 0.932185 6 N s 41 0.858922 2 O py
209 0.857206 8 H py 156 -0.809515 6 N px
101 0.789096 4 C s 10 0.781823 1 C s
Vector 176 Occ=0.000000D+00 E= 4.056091D+00
MO Center= -1.9D-01, 1.4D-01, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.072892 3 N s 216 1.759007 9 H s
25 1.594541 1 C dxy 39 -1.539788 2 O s
73 1.491584 3 N px 12 -1.400228 1 C py
69 1.359590 3 N px 70 -1.363120 3 N py
226 -1.339575 10 H s 11 1.178394 1 C px
Vector 177 Occ=0.000000D+00 E= 4.078559D+00
MO Center= -5.6D-01, -1.2D-01, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.887923 1 C s 25 1.631771 1 C dxy
67 -1.090215 3 N pz 71 0.986985 3 N pz
72 -0.981807 3 N s 215 -0.981097 9 H s
69 -0.900195 3 N px 63 0.821366 3 N pz
157 0.765623 6 N py 39 -0.719315 2 O s
Vector 178 Occ=0.000000D+00 E= 4.103174D+00
MO Center= 5.7D-01, 2.3D-03, 6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.469761 3 N s 155 2.353897 6 N s
99 2.108688 4 C py 126 -1.823124 5 O s
97 -1.719508 4 C s 156 -1.680973 6 N px
69 1.262896 3 N px 12 -1.250815 1 C py
98 -1.240156 4 C px 158 -1.176326 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.118265D+00
MO Center= 4.1D-01, 4.2D-01, 5.1D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.459355 6 N py 70 -2.024066 3 N py
159 2.030750 6 N s 98 -2.011006 4 C px
25 1.922462 1 C dxy 184 1.826529 7 N s
12 -1.763580 1 C py 39 -1.742296 2 O s
186 1.415973 7 N py 68 1.379645 3 N s
Vector 180 Occ=0.000000D+00 E= 4.192547D+00
MO Center= 7.7D-02, -1.6D-01, 6.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.448317 6 N s 184 2.287720 7 N s
72 -2.159207 3 N s 68 2.128308 3 N s
25 -1.838624 1 C dxy 27 -1.841674 1 C dyy
93 -1.818936 4 C s 111 -1.746903 4 C dxx
156 -1.599522 6 N px 101 1.458064 4 C s
Vector 181 Occ=0.000000D+00 E= 4.223185D+00
MO Center= -1.9D-01, -1.4D+00, 2.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.387297 3 N s 155 3.817475 6 N s
99 3.145941 4 C py 69 2.825011 3 N px
97 -2.236626 4 C s 114 -1.948544 4 C dyy
156 -1.951467 6 N px 95 1.391263 4 C py
12 -1.321512 1 C py 206 -1.299454 8 H s
Vector 182 Occ=0.000000D+00 E= 4.256372D+00
MO Center= -7.8D-01, -1.3D-01, -6.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.459226 3 N py 10 2.406801 1 C s
99 1.591060 4 C py 157 -1.513081 6 N py
83 1.503143 3 N dxy 11 -1.364575 1 C px
114 -1.309472 4 C dyy 39 -1.261061 2 O s
155 1.243082 6 N s 24 -1.100306 1 C dxx
Vector 183 Occ=0.000000D+00 E= 4.318094D+00
MO Center= 4.3D-01, 5.1D-01, 5.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.173126 4 C s 68 -4.615172 3 N s
69 -3.249336 3 N px 156 2.880674 6 N px
114 2.462922 4 C dyy 99 -2.399866 4 C py
155 -2.192766 6 N s 10 2.016208 1 C s
12 1.577836 1 C py 184 -1.465838 7 N s
Vector 184 Occ=0.000000D+00 E= 4.875609D+00
MO Center= 1.4D-01, -7.0D-02, 2.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.286906 3 N dyz 196 0.957129 7 N dyz
167 0.880024 6 N dyz 86 -0.851292 3 N dyz
202 -0.804703 7 N dyz 173 -0.793538 6 N dyz
194 0.680496 7 N dxz 70 0.628036 3 N py
184 0.617916 7 N s 200 -0.451018 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.901034D+00
MO Center= 7.6D-01, -5.0D-01, 8.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.684648 7 N s 6 -3.094683 1 C s
24 -2.493591 1 C dxx 27 -2.028730 1 C dyy
185 -1.948468 7 N px 181 -1.901892 7 N px
7 -1.734391 1 C px 198 1.633921 7 N dxx
10 1.477192 1 C s 11 -1.473846 1 C px
Vector 186 Occ=0.000000D+00 E= 4.911669D+00
MO Center= 1.0D+00, 1.1D-01, 8.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 -1.174816 6 N dxz 6 1.145640 1 C s
184 -1.036947 7 N s 167 1.024543 6 N dyz
171 0.910002 6 N dxz 24 0.877125 1 C dxx
185 0.836875 7 N px 194 -0.836123 7 N dxz
27 0.740087 1 C dyy 173 -0.714593 6 N dyz
Vector 187 Occ=0.000000D+00 E= 4.954527D+00
MO Center= 6.3D-01, -5.8D-01, 6.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.555429 7 N dyz 202 -1.221194 7 N dyz
10 1.029100 1 C s 184 -0.900852 7 N s
194 -0.838665 7 N dxz 97 -0.762952 4 C s
80 -0.688614 3 N dyz 93 0.654286 4 C s
200 0.633259 7 N dxz 28 0.622218 1 C dyz
Vector 188 Occ=0.000000D+00 E= 4.968180D+00
MO Center= 1.8D-01, -1.6D-01, 1.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.641629 1 C s 184 -2.801991 7 N s
97 -2.325533 4 C s 155 2.198312 6 N s
93 1.488038 4 C s 66 -1.296281 3 N py
6 -1.169350 1 C s 95 -1.172424 4 C py
83 -1.140249 3 N dxy 186 -1.141063 7 N py
Vector 189 Occ=0.000000D+00 E= 5.013048D+00
MO Center= 3.2D-01, 3.8D-01, 2.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.645471 6 N s 184 -1.577795 7 N s
97 -1.446800 4 C s 68 1.268581 3 N s
167 -1.220984 6 N dyz 159 -1.160896 6 N s
157 -1.116594 6 N py 173 1.023528 6 N dyz
80 0.982215 3 N dyz 86 -0.918874 3 N dyz
Vector 190 Occ=0.000000D+00 E= 5.046819D+00
MO Center= -6.1D-01, 5.5D-02, -5.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.664606 3 N s 78 1.445976 3 N dxz
84 -1.371988 3 N dxz 69 1.326701 3 N px
184 1.322081 7 N s 188 1.159319 7 N s
12 -1.027494 1 C py 159 -0.936534 6 N s
10 -0.915076 1 C s 215 0.691717 9 H s
Vector 191 Occ=0.000000D+00 E= 5.083227D+00
MO Center= 3.2D-01, 1.7D-01, 2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.339016 3 N s 97 -1.726446 4 C s
184 1.629974 7 N s 157 1.350895 6 N py
188 -1.138863 7 N s 159 1.073560 6 N s
225 -1.062697 10 H s 165 0.925251 6 N dxz
200 0.910507 7 N dxz 171 -0.904814 6 N dxz
Vector 192 Occ=0.000000D+00 E= 5.095688D+00
MO Center= 3.3D-01, 1.7D-01, 3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.904869 7 N s 68 2.136357 3 N s
188 -2.036891 7 N s 157 1.811997 6 N py
159 1.763638 6 N s 97 -1.605904 4 C s
186 1.519418 7 N py 155 -1.423991 6 N s
10 -1.392337 1 C s 126 1.221645 5 O s
Vector 193 Occ=0.000000D+00 E= 5.119693D+00
MO Center= -2.4D-02, 3.1D-01, -1.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.627918 7 N s 10 2.472676 1 C s
155 -1.962888 6 N s 215 1.930629 9 H s
97 1.540394 4 C s 65 1.415981 3 N px
188 -1.144604 7 N s 159 1.134815 6 N s
185 1.076135 7 N px 25 0.998921 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.125331D+00
MO Center= -6.2D-01, -1.2D+00, -5.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.310800 3 N s 97 -1.892695 4 C s
12 -1.282515 1 C py 155 1.180041 6 N s
11 1.111397 1 C px 69 1.006622 3 N px
99 0.956690 4 C py 36 0.856354 2 O px
72 0.834764 3 N s 38 -0.803808 2 O pz
Vector 195 Occ=0.000000D+00 E= 5.142974D+00
MO Center= 5.7D-01, 4.1D-01, 5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.350934 3 N s 155 -2.556558 6 N s
170 2.021568 6 N dxy 157 -1.707692 6 N py
98 1.672778 4 C px 126 -1.397712 5 O s
14 1.310490 1 C s 156 1.311216 6 N px
93 1.240400 4 C s 101 -1.238974 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206601D+00
MO Center= -3.0D-01, 2.0D+00, -7.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.452795 5 O pz 121 -1.175047 5 O pz
97 0.953757 4 C s 68 -0.916961 3 N s
184 -0.876737 7 N s 129 -0.857271 5 O pz
10 0.508641 1 C s 171 0.498936 6 N dxz
133 0.495521 5 O pz 104 -0.457453 4 C pz
Vector 197 Occ=0.000000D+00 E= 5.242189D+00
MO Center= -1.1D-01, 1.1D-01, -7.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.717599 7 N s 83 -2.525961 3 N dxy
99 -2.029962 4 C py 126 1.907021 5 O s
170 -1.911611 6 N dxy 12 -1.852180 1 C py
155 -1.699605 6 N s 199 -1.651125 7 N dxy
157 1.423249 6 N py 77 1.393015 3 N dxy
Vector 198 Occ=0.000000D+00 E= 5.277972D+00
MO Center= 7.3D-01, -1.6D-01, 6.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.203791 6 N s 184 -5.706419 7 N s
159 -2.606780 6 N s 186 -2.606289 7 N py
39 1.955835 2 O s 12 1.835948 1 C py
188 1.800711 7 N s 199 1.559378 7 N dxy
190 1.372783 7 N py 193 -1.282322 7 N dxy
Vector 199 Occ=0.000000D+00 E= 5.314752D+00
MO Center= 8.3D-01, 1.3D-01, 8.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.110201 6 N s 99 1.967168 4 C py
101 1.862894 4 C s 14 -1.555171 1 C s
188 1.478417 7 N s 97 1.331861 4 C s
11 -1.281069 1 C px 170 -1.263060 6 N dxy
130 -1.246403 5 O s 186 -1.246488 7 N py
Vector 200 Occ=0.000000D+00 E= 5.340489D+00
MO Center= -6.4D-01, -3.8D-01, -5.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.111927 7 N s 159 -2.682387 6 N s
188 2.569688 7 N s 68 2.315831 3 N s
101 2.014860 4 C s 97 1.876683 4 C s
83 1.761218 3 N dxy 11 -1.741551 1 C px
93 -1.596211 4 C s 185 -1.600418 7 N px
Vector 201 Occ=0.000000D+00 E= 5.390246D+00
MO Center= -2.3D-01, 1.1D+00, -5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.180364 7 N s 10 2.164083 1 C s
159 1.608148 6 N s 14 1.385213 1 C s
11 1.179557 1 C px 6 -1.168997 1 C s
70 -1.161679 3 N py 98 -1.120743 4 C px
216 -1.113409 9 H s 160 -1.077446 6 N px
Vector 202 Occ=0.000000D+00 E= 5.600199D+00
MO Center= 8.2D-01, -3.9D-01, 8.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.230039 7 N s 155 -3.486889 6 N s
159 3.186103 6 N s 188 -2.919272 7 N s
25 2.616318 1 C dxy 97 -2.037444 4 C s
101 -2.037755 4 C s 180 -1.894343 7 N s
225 1.653012 10 H s 199 1.506157 7 N dxy
Vector 203 Occ=0.000000D+00 E= 5.729275D+00
MO Center= -5.3D-02, 4.0D-02, -4.2D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.350262 6 N s 184 -2.335292 7 N s
215 -2.333360 9 H s 72 -2.104928 3 N s
112 2.021059 4 C dxy 65 -1.662441 3 N px
225 1.647814 10 H s 152 -1.548394 6 N px
68 1.410803 3 N s 10 1.402978 1 C s
Vector 204 Occ=0.000000D+00 E= 5.781871D+00
MO Center= -1.3D-01, -4.4D-01, 2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.608813 7 N s 112 2.389162 4 C dxy
25 1.654043 1 C dxy 98 -1.442298 4 C px
159 1.441259 6 N s 83 -1.433920 3 N dxy
94 -1.428724 4 C px 68 -1.311413 3 N s
170 -1.283890 6 N dxy 66 -1.251245 3 N py
Vector 205 Occ=0.000000D+00 E= 5.802080D+00
MO Center= 1.3D-01, -7.2D-02, 1.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.568149 4 C dyy 97 1.529419 4 C s
12 1.360772 1 C py 82 1.134272 3 N dxx
226 -1.007887 10 H s 215 -0.903271 9 H s
164 -0.849853 6 N dxy 160 0.832292 6 N px
170 0.824706 6 N dxy 126 0.798074 5 O s
Vector 206 Occ=0.000000D+00 E= 5.957882D+00
MO Center= -9.6D-02, -7.0D-01, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.237468 6 N s 27 -2.002323 1 C dyy
7 1.771978 1 C px 11 1.607739 1 C px
68 1.598786 3 N s 188 -1.524732 7 N s
112 1.432894 4 C dxy 184 -1.408570 7 N s
181 1.367306 7 N px 69 1.242794 3 N px
Vector 207 Occ=0.000000D+00 E= 6.009236D+00
MO Center= -6.0D-02, 3.2D-01, 1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.696083 3 N s 215 -3.379868 9 H s
225 3.083848 10 H s 155 -2.417069 6 N s
82 2.152096 3 N dxx 170 -1.992637 6 N dxy
159 1.762305 6 N s 156 -1.720147 6 N px
184 -1.548411 7 N s 221 -1.503173 9 H px
Vector 208 Occ=0.000000D+00 E= 6.253094D+00
MO Center= -5.4D-01, -1.5D+00, -2.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.998039 1 C dxy 37 -1.950336 2 O py
8 -1.509901 1 C py 155 -1.512585 6 N s
27 1.482435 1 C dyy 93 1.135258 4 C s
7 -1.116814 1 C px 33 1.105047 2 O py
68 -1.095521 3 N s 184 -0.983262 7 N s
Vector 209 Occ=0.000000D+00 E= 6.568594D+00
MO Center= -3.1D-01, 1.7D+00, -8.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.303786 4 C dyy 95 2.846224 4 C py
124 2.358107 5 O py 93 1.953796 4 C s
143 -1.668511 5 O dyy 112 -1.516274 4 C dxy
25 -1.489648 1 C dxy 126 -1.441823 5 O s
155 -1.439806 6 N s 128 1.365727 5 O py
Vector 210 Occ=0.000000D+00 E= 6.846016D+00
MO Center= -3.7D-01, 2.4D+00, -9.1D-02, r^2= 4.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.885510 5 O dxz 142 -0.985066 5 O dxz
113 0.505414 4 C dxz 138 0.404378 5 O dyz
86 0.232672 3 N dyz 159 -0.216097 6 N s
144 -0.212592 5 O dyz 139 0.180299 5 O dzz
134 -0.175286 5 O dxx 173 -0.171632 6 N dyz
Vector 211 Occ=0.000000D+00 E= 6.903216D+00
MO Center= -4.0D-01, 2.1D+00, -9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.148713 4 C dyy 134 -0.906283 5 O dxx
139 0.873045 5 O dzz 126 -0.834452 5 O s
112 -0.742406 4 C dxy 95 0.731457 4 C py
99 0.621273 4 C py 188 -0.621484 7 N s
145 -0.602900 5 O dzz 111 -0.581670 4 C dxx
Vector 212 Occ=0.000000D+00 E= 6.915867D+00
MO Center= -7.9D-01, -1.9D+00, -7.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.235812 1 C dxy 52 0.921309 2 O dzz
48 0.818969 2 O dxy 47 -0.779747 2 O dxx
11 -0.722530 1 C px 54 -0.692667 2 O dxy
184 0.650114 7 N s 58 -0.645085 2 O dzz
24 -0.600272 1 C dxx 43 -0.551858 2 O s
Vector 213 Occ=0.000000D+00 E= 6.992214D+00
MO Center= -8.2D-01, -2.1D+00, -8.3D-02, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.373022 2 O dxz 51 1.296131 2 O dyz
68 -1.016746 3 N s 55 -0.994947 2 O dxz
57 -0.905325 2 O dyz 39 -0.859264 2 O s
42 -0.635162 2 O pz 184 0.632799 7 N s
25 0.620130 1 C dxy 28 -0.600208 1 C dyz
Vector 214 Occ=0.000000D+00 E= 7.093339D+00
MO Center= -3.8D-01, 2.3D+00, -8.0D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.937348 5 O dyz 144 -1.447255 5 O dyz
115 -1.086733 4 C dyz 184 0.698774 7 N s
129 0.536976 5 O pz 114 0.533348 4 C dyy
136 -0.419539 5 O dxz 155 -0.375339 6 N s
84 -0.337015 3 N dxz 142 0.313632 5 O dxz
Vector 215 Occ=0.000000D+00 E= 7.126197D+00
MO Center= -8.1D-01, -2.0D+00, -7.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.988249 2 O s 27 -1.642866 1 C dyy
40 1.348434 2 O px 205 -1.294967 8 H s
49 -1.280013 2 O dxz 48 -1.021197 2 O dxy
54 1.006970 2 O dxy 55 0.963235 2 O dxz
184 0.934515 7 N s 42 0.779841 2 O pz
Vector 216 Occ=0.000000D+00 E= 7.287497D+00
MO Center= -6.9D-01, -8.6D-01, -7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.137835 2 O s 126 2.355062 5 O s
159 -1.635031 6 N s 24 -1.466790 1 C dxx
41 1.398686 2 O py 6 -1.391719 1 C s
128 -1.180560 5 O py 25 -1.113284 1 C dxy
12 1.097200 1 C py 114 -1.097794 4 C dyy
Vector 217 Occ=0.000000D+00 E= 7.301000D+00
MO Center= -3.6D-01, 2.3D+00, -9.1D-02, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.615020 4 C dxy 135 -1.817742 5 O dxy
141 1.710829 5 O dxy 127 -0.978785 5 O px
184 -0.838124 7 N s 159 0.781675 6 N s
39 -0.773820 2 O s 64 -0.609590 3 N s
151 0.603555 6 N s 68 0.567882 3 N s
Vector 218 Occ=0.000000D+00 E= 7.353736D+00
MO Center= -5.2D-01, 7.6D-01, -7.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.990390 5 O s 39 -4.517393 2 O s
114 -2.795996 4 C dyy 99 -2.669554 4 C py
128 -2.642118 5 O py 12 -2.298516 1 C py
184 2.175903 7 N s 93 -1.569426 4 C s
159 -1.480083 6 N s 111 -1.422477 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.423373D+00
MO Center= -8.1D-01, -1.8D+00, -8.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.570481 5 O s 41 -2.410229 2 O py
39 -2.265249 2 O s 12 -1.885961 1 C py
188 1.749541 7 N s 27 1.740314 1 C dyy
101 1.741040 4 C s 14 -1.705506 1 C s
54 -1.669324 2 O dxy 11 -1.546547 1 C px
Vector 220 Occ=0.000000D+00 E= 8.786743D+00
MO Center= -2.2D-01, -7.8D-01, 4.0D-03, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.031546 1 C s 6 5.509845 1 C s
97 3.682071 4 C s 18 -3.064790 1 C dxx
23 -3.061540 1 C dzz 21 -3.027552 1 C dyy
24 -2.972780 1 C dxx 27 -2.929103 1 C dyy
29 -2.873826 1 C dzz 188 -1.900244 7 N s
Vector 221 Occ=0.000000D+00 E= 8.862414D+00
MO Center= -1.3D-01, 1.1D+00, -6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.733656 4 C s 93 5.473495 4 C s
159 -3.619817 6 N s 114 -3.164424 4 C dyy
188 3.111060 7 N s 108 -3.033935 4 C dyy
110 -3.003571 4 C dzz 105 -2.974325 4 C dxx
116 -2.793989 4 C dzz 111 -2.751391 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272386D+01
MO Center= 1.0D+00, -2.1D-01, 1.0D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.110891 7 N s 155 -5.812615 6 N s
188 -5.031847 7 N s 180 4.959076 7 N s
159 4.481674 6 N s 151 -3.857282 6 N s
14 2.770571 1 C s 197 -2.514290 7 N dzz
192 -2.500237 7 N dxx 101 -2.485798 4 C s
Vector 223 Occ=0.000000D+00 E= 1.280320D+01
MO Center= -9.6D-01, 1.5D-01, -7.9D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.452283 3 N s 64 6.513291 3 N s
81 -3.279612 3 N dzz 79 -3.237206 3 N dyy
76 -3.211412 3 N dxx 82 -2.996006 3 N dxx
85 -2.909490 3 N dyy 87 -2.790539 3 N dzz
72 -1.905070 3 N s 60 -1.888618 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287483D+01
MO Center= 1.0D+00, 4.2D-02, 1.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.277961 6 N s 155 5.099028 6 N s
180 4.605808 7 N s 184 4.081098 7 N s
166 -2.557028 6 N dyy 168 -2.513802 6 N dzz
163 -2.471831 6 N dxx 172 -2.169336 6 N dyy
195 -2.137322 7 N dyy 169 -2.097643 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767763D+01
MO Center= -7.7D-01, -1.4D+00, -8.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.045076 2 O s 39 6.006014 2 O s
122 3.134160 5 O s 47 -3.061272 2 O dxx
50 -3.050453 2 O dyy 52 -3.053151 2 O dzz
56 -2.581448 2 O dyy 53 -2.559764 2 O dxx
58 -2.562466 2 O dzz 43 -2.453609 2 O s
Vector 226 Occ=0.000000D+00 E= 1.775562D+01
MO Center= -4.5D-01, 1.7D+00, -9.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.478196 5 O s 122 6.856217 5 O s
39 -3.363558 2 O s 137 -3.065449 5 O dyy
134 -3.046439 5 O dxx 139 -3.052969 5 O dzz
35 -2.970471 2 O s 140 -2.689177 5 O dxx
145 -2.676526 5 O dzz 99 -2.574522 4 C py
Vector 227 Occ=0.000000D+00 E= 3.575578D+01
MO Center= -1.2D-01, 1.1D+00, -6.6D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.976872 4 C s 93 5.095017 4 C s
89 -4.464176 4 C s 159 -4.074359 6 N s
188 3.325755 7 N s 111 -3.288992 4 C dxx
116 -3.276402 4 C dzz 114 -3.199907 4 C dyy
110 -2.813605 4 C dzz 105 -2.719329 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.584681D+01
MO Center= -2.2D-01, -8.6D-01, 8.0D-03, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.534079 1 C s 6 5.196620 1 C s
2 -4.476875 1 C s 97 3.979941 4 C s
29 -3.301120 1 C dzz 27 -3.212637 1 C dyy
24 -3.103919 1 C dxx 188 -2.871736 7 N s
23 -2.823799 1 C dzz 18 -2.704799 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.024096D+01
MO Center= 7.2D-01, -3.2D-01, 7.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.002030 7 N s 180 4.174420 7 N s
176 -3.478650 7 N s 188 -3.408945 7 N s
68 3.137654 3 N s 155 2.975625 6 N s
151 2.667841 6 N s 201 -2.159153 7 N dyy
147 -2.114300 6 N s 203 -2.110016 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.115124D+01
MO Center= 6.8D-01, -7.9D-03, 7.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.879588 7 N s 155 6.597170 6 N s
188 5.367295 7 N s 159 -4.782467 6 N s
68 4.202764 3 N s 147 -2.977208 6 N s
180 -2.945903 7 N s 151 2.925225 6 N s
101 2.856641 4 C s 176 2.772331 7 N s
Vector 231 Occ=0.000000D+00 E= 5.129392D+01
MO Center= -2.8D-01, 3.1D-01, -1.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.538755 3 N s 155 -4.950457 6 N s
64 3.986362 3 N s 159 3.836162 6 N s
60 -3.672942 3 N s 151 -2.825114 6 N s
82 -2.748121 3 N dxx 72 -2.642201 3 N s
147 2.625479 6 N s 85 -2.562997 3 N dyy
Vector 232 Occ=0.000000D+00 E= 6.703364D+01
MO Center= -4.8D-01, 1.4D+00, -9.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.429880 5 O s 122 4.501478 5 O s
118 -3.817306 5 O s 39 2.594756 2 O s
35 2.552004 2 O s 117 2.390060 5 O s
140 -2.246286 5 O dxx 145 -2.240681 5 O dzz
143 -2.183094 5 O dyy 31 -2.061516 2 O s
Vector 233 Occ=0.000000D+00 E= 6.737414D+01
MO Center= -7.4D-01, -1.2D+00, -8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.324565 2 O s 35 4.543660 2 O s
126 -4.396595 5 O s 31 -3.847693 2 O s
184 -2.905005 7 N s 43 -2.424127 2 O s
30 2.396698 2 O s 53 -2.289889 2 O dxx
56 -2.300323 2 O dyy 58 -2.290628 2 O dzz
center of mass
--------------
x = -0.15400545 y = 0.09979574 z = -0.02582868
moments of inertia (a.u.)
------------------
804.791487723182 -56.085135937608 -22.210691364302
-56.085135937608 239.100580326629 13.829466855234
-22.210691364302 13.829466855234 1035.945824287459
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.156757 4.034835 4.034835 -8.226427
1 0 1 0 -1.291391 -2.469599 -2.469599 3.647807
1 0 0 1 0.294096 0.622930 0.622930 -0.951764
2 2 0 0 -25.647275 -79.262946 -79.262946 132.878617
2 1 1 0 3.583140 -14.551847 -14.551847 32.686833
2 1 0 1 0.133434 -6.043494 -6.043494 12.220423
2 0 2 0 -33.968037 -225.406881 -225.406881 416.845726
2 0 1 1 -2.331743 3.744245 3.744245 -9.820234
2 0 0 2 -29.328323 -16.062556 -16.062556 2.796789
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.445827 -1.890956 0.022235 0.012720 -0.013700 0.009733
2 O -1.577189 -4.124777 -0.147404 0.010710 0.002327 0.001147
3 N -1.854774 0.294154 -0.158839 0.002966 0.005613 0.003557
4 C -0.213840 2.355675 -0.134587 -0.001944 -0.004313 -0.012653
5 O -0.692798 4.599318 -0.175161 -0.001775 0.012516 0.005643
6 N 2.056243 1.149811 0.207018 -0.004159 -0.004893 0.003488
7 N 1.909273 -1.462018 0.178849 -0.014624 -0.005496 -0.006431
8 H -0.918208 -5.255848 1.094418 -0.005711 0.005186 -0.002756
9 H -3.699778 0.410417 -0.574507 0.002477 0.000441 -0.001413
10 H 3.734266 2.034967 0.193761 -0.000660 0.002320 -0.000315
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.40 |
----------------------------------------
| WALL | 0.01 | 14.42 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 10 -392.70386342 -1.4D-03 0.01483 0.00406 0.10074 0.39516 1131.6
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 1.32809 -0.00883
2 Stretch 1 3 1.37918 0.00831
3 Stretch 1 7 1.26948 -0.01483
4 Stretch 2 8 0.95482 -0.00723
5 Stretch 3 4 1.39437 -0.00424
6 Stretch 3 9 1.00269 -0.00207
7 Stretch 4 5 1.21423 0.01251
8 Stretch 4 6 1.37220 -0.00092
9 Stretch 6 7 1.38439 0.00406
10 Stretch 6 10 1.00397 0.00050
11 Bend 1 2 8 110.29093 0.00066
12 Bend 1 3 4 108.58088 0.00164
13 Bend 1 3 9 126.37531 -0.00040
14 Bend 1 7 6 103.55411 0.00155
15 Bend 2 1 3 119.85740 -0.00011
16 Bend 2 1 7 127.30862 -0.00003
17 Bend 3 1 7 112.66505 0.00006
18 Bend 3 4 5 129.40916 0.00334
19 Bend 3 4 6 100.51931 -0.00523
20 Bend 4 3 9 124.08294 -0.00124
21 Bend 4 6 7 114.43559 0.00189
22 Bend 4 6 10 123.80799 -0.00225
23 Bend 5 4 6 129.77528 0.00171
24 Bend 7 6 10 121.02442 0.00033
25 Torsion 1 3 4 5 -177.36360 0.00165
26 Torsion 1 3 4 6 -3.22035 -0.00019
27 Torsion 1 7 6 4 -4.90196 -0.00125
28 Torsion 1 7 6 10 -175.45994 -0.00085
29 Torsion 2 1 3 4 -175.11673 0.00055
30 Torsion 2 1 3 9 -6.03319 0.00048
31 Torsion 2 1 7 6 177.70888 -0.00029
32 Torsion 3 1 2 8 -137.33658 0.00113
33 Torsion 3 1 7 6 2.49106 0.00078
34 Torsion 3 4 6 7 5.01977 0.00058
35 Torsion 3 4 6 10 175.27900 0.00046
36 Torsion 4 3 1 7 0.49829 -0.00042
37 Torsion 5 4 3 9 13.24511 0.00162
38 Torsion 5 4 6 7 179.13188 -0.00113
39 Torsion 5 4 6 10 -10.60889 -0.00125
40 Torsion 6 4 3 9 -172.61164 -0.00021
41 Torsion 7 1 2 8 47.75245 0.00225
42 Torsion 7 1 3 9 169.58182 -0.00050
Restricting large step in mode 1 eval= 1.0D-06 step=-9.6D+02 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1132.8
Time prior to 1st pass: 1132.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7028319887 -6.95D+02 4.58D-04 1.11D-02 1140.2
d= 0,ls=0.0,diis 2 -392.7043745088 -1.54D-03 9.74D-05 3.11D-04 1147.4
d= 0,ls=0.0,diis 3 -392.7044367271 -6.22D-05 2.76D-05 1.25D-04 1154.5
d= 0,ls=0.0,diis 4 -392.7044480043 -1.13D-05 1.41D-05 1.38D-05 1161.8
d= 0,ls=0.0,diis 5 -392.7044496905 -1.69D-06 4.34D-06 1.86D-06 1169.1
d= 0,ls=0.0,diis 6 -392.7044498706 -1.80D-07 1.86D-06 2.45D-07 1176.4
Total DFT energy = -392.704449870579
One electron energy = -1134.145829359225
Coulomb energy = 488.750911296090
Exchange-Corr. energy = -49.825634713055
Nuclear repulsion energy = 302.516102905611
Numeric. integr. density = 51.999991475466
Total iterative time = 43.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970204D+01
MO Center= -8.5D-01, -2.2D+00, -5.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553991 2 O s 31 0.464374 2 O s
39 0.025291 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960220D+01
MO Center= -3.6D-01, 2.4D+00, -1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464476 5 O s
126 0.028323 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482433D+01
MO Center= 1.1D+00, 6.1D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458892 6 N s
155 0.038447 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481840D+01
MO Center= -9.9D-01, 1.6D-01, -8.1D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560313 3 N s 60 0.458911 3 N s
68 0.036585 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479438D+01
MO Center= 1.0D+00, -7.7D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560338 7 N s 176 0.458847 7 N s
184 0.041519 7 N s 188 -0.028919 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069354D+01
MO Center= -2.5D-01, -1.0D+00, 3.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566472 1 C s 2 0.453287 1 C s
10 0.068701 1 C s 6 0.027814 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069088D+01
MO Center= -1.1D-01, 1.2D+00, -8.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566519 4 C s 89 0.453300 4 C s
97 0.067222 4 C s 93 0.026908 4 C s
Vector 8 Occ=2.000000D+00 E=-1.263615D+00
MO Center= -4.6D-01, -1.5D+00, 3.2D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.418741 2 O s 39 0.261324 2 O s
6 0.208508 1 C s 31 -0.143405 2 O s
64 0.139618 3 N s 180 0.138987 7 N s
151 0.116584 6 N s 10 0.096140 1 C s
30 -0.092345 2 O s 2 -0.088135 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209131D+00
MO Center= -3.6D-02, 1.3D-01, 6.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256738 2 O s 151 -0.245113 6 N s
93 -0.208257 4 C s 122 -0.205800 5 O s
39 0.187224 2 O s 64 -0.172669 3 N s
180 -0.154118 7 N s 126 -0.152438 5 O s
31 -0.087840 2 O s 89 0.087354 4 C s
Vector 10 Occ=2.000000D+00 E=-1.144505D+00
MO Center= -4.9D-02, 1.3D+00, -4.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.407685 5 O s 126 0.273297 5 O s
180 -0.197723 7 N s 151 -0.149810 6 N s
118 -0.140373 5 O s 93 0.129850 4 C s
95 0.111580 4 C py 35 0.108473 2 O s
91 0.094250 4 C py 124 -0.091491 5 O py
Vector 11 Occ=2.000000D+00 E=-1.044044D+00
MO Center= -3.5D-01, 1.3D-01, -3.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424925 3 N s 151 -0.225604 6 N s
68 0.182887 3 N s 180 -0.171972 7 N s
60 -0.145552 3 N s 155 -0.119659 6 N s
184 -0.094458 7 N s 59 -0.093754 3 N s
122 -0.082862 5 O s 147 0.079515 6 N s
Vector 12 Occ=2.000000D+00 E=-9.427359D-01
MO Center= 5.5D-01, 6.9D-03, 5.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.306935 6 N s 180 -0.288808 7 N s
6 -0.220595 1 C s 155 0.147451 6 N s
122 -0.140998 5 O s 93 0.135410 4 C s
184 -0.120371 7 N s 35 0.108343 2 O s
147 -0.103369 6 N s 181 0.100850 7 N px
Vector 13 Occ=2.000000D+00 E=-7.755394D-01
MO Center= -2.6D-01, -6.2D-01, 2.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.199592 2 O py 93 -0.187250 4 C s
6 0.160210 1 C s 66 -0.152787 3 N py
33 0.134712 2 O py 7 -0.132074 1 C px
41 0.125385 2 O py 152 0.123490 6 N px
151 0.114835 6 N s 205 -0.114024 8 H s
Vector 14 Occ=2.000000D+00 E=-7.563091D-01
MO Center= -1.8D-01, -8.6D-02, -1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.217613 1 C s 93 0.182856 4 C s
180 -0.163632 7 N s 65 0.160780 3 N px
152 -0.146688 6 N px 215 -0.145311 9 H s
64 -0.136619 3 N s 37 0.126954 2 O py
68 -0.123815 3 N s 153 0.115885 6 N py
Vector 15 Occ=2.000000D+00 E=-6.675779D-01
MO Center= -4.2D-01, -4.2D-01, -1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.208870 1 C py 66 -0.192113 3 N py
93 -0.163144 4 C s 4 0.136099 1 C py
37 -0.126190 2 O py 62 -0.126343 3 N py
126 0.124847 5 O s 182 0.124974 7 N py
122 0.121524 5 O s 65 0.115525 3 N px
Vector 16 Occ=2.000000D+00 E=-6.403820D-01
MO Center= 7.6D-02, -5.6D-01, 4.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.191034 6 N py 37 -0.145880 2 O py
182 -0.134704 7 N py 38 0.133170 2 O pz
205 0.126415 8 H s 149 0.125636 6 N py
6 0.124367 1 C s 39 -0.123975 2 O s
181 -0.114086 7 N px 66 -0.105097 3 N py
Vector 17 Occ=2.000000D+00 E=-5.970400D-01
MO Center= -1.9D-01, -7.9D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.152059 4 C px 67 -0.138231 3 N pz
9 -0.137512 1 C pz 152 -0.124925 6 N px
215 0.125466 9 H s 38 -0.121104 2 O pz
65 -0.116945 3 N px 154 -0.115362 6 N pz
183 -0.109277 7 N pz 71 -0.102707 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.889369D-01
MO Center= 1.5D-01, 2.7D-01, -7.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.210471 6 N px 65 0.188666 3 N px
225 0.167853 10 H s 148 0.140766 6 N px
61 0.124688 3 N px 94 -0.125167 4 C px
69 0.117592 3 N px 215 -0.112013 9 H s
224 0.111316 10 H s 156 0.108245 6 N px
Vector 19 Occ=2.000000D+00 E=-5.342634D-01
MO Center= -4.4D-01, -3.9D-01, -9.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.197296 2 O pz 39 -0.189037 2 O s
36 0.187031 2 O px 42 0.150625 2 O pz
124 0.146849 5 O py 40 0.141944 2 O px
126 0.136605 5 O s 34 0.133914 2 O pz
35 -0.130604 2 O s 32 0.128158 2 O px
Vector 20 Occ=2.000000D+00 E=-5.257735D-01
MO Center= -3.3D-01, 1.4D+00, -6.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.273183 5 O s 124 0.263927 5 O py
122 0.204959 5 O s 120 0.186695 5 O py
93 -0.172185 4 C s 95 -0.168835 4 C py
128 0.165999 5 O py 38 -0.154075 2 O pz
42 -0.127688 2 O pz 91 -0.111159 4 C py
Vector 21 Occ=2.000000D+00 E=-4.848700D-01
MO Center= -5.4D-01, -9.8D-01, -2.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.316340 2 O px 40 0.271526 2 O px
32 0.213705 2 O px 39 -0.125389 2 O s
42 -0.105796 2 O pz 9 -0.105017 1 C pz
38 -0.102494 2 O pz 125 0.101993 5 O pz
124 -0.099721 5 O py 96 0.096545 4 C pz
Vector 22 Occ=2.000000D+00 E=-4.330073D-01
MO Center= 2.9D-01, 2.9D-01, -2.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.214887 5 O pz 183 -0.195672 7 N pz
129 0.183143 5 O pz 187 -0.158294 7 N pz
154 -0.155391 6 N pz 121 0.143982 5 O pz
96 0.133838 4 C pz 158 -0.131611 6 N pz
179 -0.126138 7 N pz 38 0.124878 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.239250D-01
MO Center= 6.7D-01, -1.4D-01, 9.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.238474 7 N px 180 0.218868 7 N s
184 0.212239 7 N s 185 0.194046 7 N px
177 0.168106 7 N px 182 -0.149068 7 N py
123 0.148065 5 O px 6 -0.128574 1 C s
127 0.126092 5 O px 186 -0.123514 7 N py
Vector 24 Occ=2.000000D+00 E=-3.941148D-01
MO Center= -4.3D-01, 1.4D-01, -1.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.318987 3 N pz 71 0.288598 3 N pz
63 0.205728 3 N pz 154 -0.194395 6 N pz
158 -0.177001 6 N pz 38 -0.133385 2 O pz
125 -0.125224 5 O pz 150 -0.124745 6 N pz
42 -0.123645 2 O pz 129 -0.107966 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.545096D-01
MO Center= -1.2D-01, 1.6D+00, -6.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362044 5 O px 127 0.329329 5 O px
119 0.245827 5 O px 159 -0.175573 6 N s
184 -0.158025 7 N s 112 0.142179 4 C dxy
66 0.129527 3 N py 182 0.106826 7 N py
181 -0.094896 7 N px 152 0.093753 6 N px
Vector 26 Occ=2.000000D+00 E=-2.940064D-01
MO Center= 2.9D-01, 3.6D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.246079 6 N pz 154 0.237078 6 N pz
125 -0.223588 5 O pz 183 -0.220301 7 N pz
187 -0.214714 7 N pz 129 -0.207323 5 O pz
9 -0.171463 1 C pz 13 -0.161061 1 C pz
150 0.154891 6 N pz 121 -0.150270 5 O pz
Vector 27 Occ=0.000000D+00 E=-1.400389D-02
MO Center= -8.5D-01, -2.5D+00, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.732799 8 H s 101 1.637378 4 C s
188 1.557589 7 N s 16 -1.418389 1 C py
14 -1.285292 1 C s 72 1.051825 3 N s
217 -0.864276 9 H s 103 -0.557414 4 C py
159 -0.374236 6 N s 73 -0.318774 3 N px
Vector 28 Occ=0.000000D+00 E= 6.078028D-03
MO Center= 1.7D-01, -9.3D-02, -4.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.498103 10 H s 207 1.388893 8 H s
217 -1.381817 9 H s 188 0.996942 7 N s
16 0.851572 1 C py 160 0.685993 6 N px
73 -0.529531 3 N px 161 0.527562 6 N py
72 0.513706 3 N s 226 -0.511220 10 H s
Vector 29 Occ=0.000000D+00 E= 1.222113D-02
MO Center= 2.1D-01, 4.5D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.189232 9 H s 227 -2.158797 10 H s
188 1.887440 7 N s 73 1.506831 3 N px
160 1.508808 6 N px 14 -1.471602 1 C s
159 -1.205974 6 N s 101 1.136212 4 C s
216 0.756939 9 H s 226 -0.733866 10 H s
Vector 30 Occ=0.000000D+00 E= 4.059670D-02
MO Center= -2.7D-01, -5.4D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.996268 1 C py 14 1.745077 1 C s
72 -1.546942 3 N s 17 1.435544 1 C pz
97 1.183566 4 C s 104 0.875286 4 C pz
75 -0.799658 3 N pz 160 0.720520 6 N px
103 0.668533 4 C py 43 0.623697 2 O s
Vector 31 Occ=0.000000D+00 E= 4.890382D-02
MO Center= 4.0D-02, -3.3D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.575175 1 C s 101 4.948545 4 C s
72 -2.899409 3 N s 188 -2.897701 7 N s
10 1.798861 1 C s 159 -1.601474 6 N s
97 1.479564 4 C s 217 -1.452608 9 H s
227 -1.366069 10 H s 207 -1.257893 8 H s
Vector 32 Occ=0.000000D+00 E= 5.906957D-02
MO Center= -7.0D-01, 9.4D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.741226 4 C py 16 2.319581 1 C py
130 -2.273636 5 O s 15 2.134191 1 C px
188 -1.313920 7 N s 207 1.218233 8 H s
72 1.145998 3 N s 159 1.147605 6 N s
43 1.048274 2 O s 101 -0.955544 4 C s
Vector 33 Occ=0.000000D+00 E= 6.114949D-02
MO Center= 2.2D-01, -5.6D-01, 2.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.908256 7 N s 15 -4.234387 1 C px
72 -2.590480 3 N s 159 -2.062029 6 N s
16 2.036584 1 C py 217 -1.763871 9 H s
101 1.747304 4 C s 102 1.578387 4 C px
74 1.277591 3 N py 130 -1.256298 5 O s
Vector 34 Occ=0.000000D+00 E= 6.635959D-02
MO Center= -2.3D-01, -5.2D-01, -7.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.962840 1 C s 72 -2.867008 3 N s
101 2.481171 4 C s 103 -1.927722 4 C py
43 -1.602020 2 O s 159 -1.505770 6 N s
207 -1.435046 8 H s 10 1.219015 1 C s
15 -1.179152 1 C px 130 0.918025 5 O s
Vector 35 Occ=0.000000D+00 E= 7.976292D-02
MO Center= -2.8D-01, 2.9D-01, 4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -4.037899 4 C s 14 4.001624 1 C s
16 3.043490 1 C py 104 -1.771199 4 C pz
72 -1.653679 3 N s 188 -1.610975 7 N s
17 1.574340 1 C pz 159 1.499376 6 N s
103 1.304995 4 C py 74 0.860986 3 N py
Vector 36 Occ=0.000000D+00 E= 8.706183D-02
MO Center= -1.4D-01, 8.3D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.472292 1 C py 14 -2.119084 1 C s
72 -2.010218 3 N s 43 1.956425 2 O s
104 -1.678237 4 C pz 207 1.601183 8 H s
130 1.464608 5 O s 103 -1.404496 4 C py
188 1.220452 7 N s 101 -0.944840 4 C s
Vector 37 Occ=0.000000D+00 E= 9.916758D-02
MO Center= -1.7D-01, -2.7D-01, 3.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.189903 3 N s 188 -5.353464 7 N s
101 -5.013714 4 C s 14 4.746827 1 C s
159 3.944812 6 N s 16 -3.426995 1 C py
103 3.427169 4 C py 207 -3.089829 8 H s
102 2.944266 4 C px 43 -2.295707 2 O s
Vector 38 Occ=0.000000D+00 E= 1.089464D-01
MO Center= -2.1D-01, 8.8D-01, 1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.140816 6 N s 14 7.728096 1 C s
101 -6.768507 4 C s 102 -6.722895 4 C px
72 -3.990581 3 N s 217 -3.421548 9 H s
227 3.123877 10 H s 15 -2.688513 1 C px
103 2.440215 4 C py 43 -2.077660 2 O s
Vector 39 Occ=0.000000D+00 E= 1.190589D-01
MO Center= 1.6D-01, -7.9D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.562604 4 C s 14 -17.455877 1 C s
188 14.664696 7 N s 159 -11.578472 6 N s
16 -10.890931 1 C py 103 -7.878249 4 C py
190 3.672647 7 N py 161 3.521036 6 N py
207 -3.172731 8 H s 43 -2.864668 2 O s
Vector 40 Occ=0.000000D+00 E= 1.349821D-01
MO Center= -1.1D-01, 3.9D-02, -5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.566492 4 C s 14 -4.585563 1 C s
73 -2.982181 3 N px 16 -2.750337 1 C py
103 -2.115091 4 C py 160 -1.649985 6 N px
10 1.466421 1 C s 217 -1.114970 9 H s
216 -1.089108 9 H s 161 -1.021949 6 N py
Vector 41 Occ=0.000000D+00 E= 1.419821D-01
MO Center= -2.4D+00, 2.1D-01, -4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.485664 1 C s 159 7.829626 6 N s
101 -6.256816 4 C s 16 5.919713 1 C py
73 -5.822542 3 N px 188 -4.896149 7 N s
217 -4.611843 9 H s 72 -3.350796 3 N s
103 3.046498 4 C py 10 2.935295 1 C s
Vector 42 Occ=0.000000D+00 E= 1.456135D-01
MO Center= 1.2D+00, 6.3D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.095329 1 C s 101 -7.289194 4 C s
188 5.706811 7 N s 159 -5.262293 6 N s
161 5.081577 6 N py 160 3.928122 6 N px
190 2.915388 7 N py 227 -2.722662 10 H s
103 2.323719 4 C py 74 2.197077 3 N py
Vector 43 Occ=0.000000D+00 E= 1.545852D-01
MO Center= 1.6D+00, 3.9D-01, 6.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.558572 4 C s 188 -7.278862 7 N s
159 5.986305 6 N s 160 3.985215 6 N px
190 -3.720141 7 N py 14 -3.509540 1 C s
227 -3.274848 10 H s 161 -2.749721 6 N py
73 2.607668 3 N px 10 2.064919 1 C s
Vector 44 Occ=0.000000D+00 E= 1.683383D-01
MO Center= -1.8D-01, -9.3D-01, -5.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.184989 4 C s 16 -9.783949 1 C py
159 -7.397144 6 N s 14 -6.173852 1 C s
188 6.017374 7 N s 103 -4.620916 4 C py
190 3.713788 7 N py 10 3.463603 1 C s
207 -3.010494 8 H s 160 -2.402929 6 N px
Vector 45 Occ=0.000000D+00 E= 1.865962D-01
MO Center= 1.4D-01, -8.7D-01, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.977799 4 C s 14 -3.946037 1 C s
10 -3.138795 1 C s 188 -2.375946 7 N s
74 -2.331482 3 N py 102 -2.108590 4 C px
190 -2.113755 7 N py 103 -1.996879 4 C py
72 -1.399361 3 N s 159 1.372323 6 N s
Vector 46 Occ=0.000000D+00 E= 1.899993D-01
MO Center= 5.6D-01, -4.2D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.854209 4 C s 188 3.386558 7 N s
159 -3.180974 6 N s 189 -2.992962 7 N px
15 2.610585 1 C px 160 2.511239 6 N px
10 -2.144318 1 C s 190 2.032677 7 N py
73 -1.880189 3 N px 206 -1.780634 8 H s
Vector 47 Occ=0.000000D+00 E= 2.034517D-01
MO Center= 6.0D-01, -7.5D-01, 8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.433213 7 N pz 162 -2.307123 6 N pz
43 -2.119657 2 O s 159 1.851645 6 N s
189 -1.262956 7 N px 46 -1.231625 2 O pz
206 0.771028 8 H s 44 -0.762504 2 O px
12 -0.753468 1 C py 14 -0.646866 1 C s
Vector 48 Occ=0.000000D+00 E= 2.095183D-01
MO Center= -3.7D-01, -7.1D-02, 7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.772902 4 C s 72 -10.826447 3 N s
159 -7.482955 6 N s 16 -4.515087 1 C py
97 4.434923 4 C s 103 -3.562354 4 C py
10 2.871716 1 C s 43 -2.559474 2 O s
190 2.217140 7 N py 216 2.006331 9 H s
Vector 49 Occ=0.000000D+00 E= 2.220343D-01
MO Center= -2.3D-01, -5.7D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.614025 1 C s 16 5.031784 1 C py
72 -4.017473 3 N s 188 -3.826914 7 N s
97 3.024988 4 C s 10 2.689847 1 C s
206 2.440790 8 H s 159 -2.130584 6 N s
17 -2.045432 1 C pz 75 1.766895 3 N pz
Vector 50 Occ=0.000000D+00 E= 2.315547D-01
MO Center= -3.6D-01, -1.9D-01, -9.3D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.769908 1 C s 74 5.728637 3 N py
16 5.672258 1 C py 101 -4.119256 4 C s
15 -3.783678 1 C px 190 -3.526697 7 N py
160 3.202624 6 N px 72 -2.738063 3 N s
102 2.703457 4 C px 10 2.356068 1 C s
Vector 51 Occ=0.000000D+00 E= 2.409051D-01
MO Center= -2.7D-01, -5.8D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.065617 6 N s 72 -5.494480 3 N s
226 -3.007200 10 H s 101 -2.917662 4 C s
190 -2.379123 7 N py 102 -2.233241 4 C px
17 -2.116488 1 C pz 16 2.061523 1 C py
188 1.948994 7 N s 161 1.862496 6 N py
Vector 52 Occ=0.000000D+00 E= 2.473002D-01
MO Center= -1.3D-01, -1.1D+00, 8.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.005043 1 C s 159 -6.706419 6 N s
16 6.254874 1 C py 161 6.132456 6 N py
188 5.891838 7 N s 10 4.639902 1 C s
101 -4.475496 4 C s 15 3.649291 1 C px
72 -3.461888 3 N s 73 -3.460273 3 N px
Vector 53 Occ=0.000000D+00 E= 2.590399D-01
MO Center= -2.2D-01, -5.8D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.885442 6 N s 188 -11.801042 7 N s
101 -9.472553 4 C s 190 -8.391289 7 N py
16 7.969761 1 C py 14 7.901583 1 C s
72 -6.000374 3 N s 43 -4.209792 2 O s
161 -3.753662 6 N py 206 2.828358 8 H s
Vector 54 Occ=0.000000D+00 E= 2.688674D-01
MO Center= -1.8D-02, 2.0D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 5.011723 3 N px 216 4.731610 9 H s
14 -4.409089 1 C s 226 4.141151 10 H s
159 -3.835205 6 N s 10 -3.482400 1 C s
188 3.237133 7 N s 97 -3.009987 4 C s
160 -2.932332 6 N px 74 -2.478971 3 N py
Vector 55 Occ=0.000000D+00 E= 2.774807D-01
MO Center= -3.0D-01, -1.9D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.838637 1 C s 101 -6.650771 4 C s
159 -5.910144 6 N s 72 -4.500378 3 N s
206 4.411060 8 H s 216 4.268078 9 H s
73 4.167269 3 N px 97 -3.560242 4 C s
43 -3.083489 2 O s 74 2.916085 3 N py
Vector 56 Occ=0.000000D+00 E= 2.889873D-01
MO Center= 6.9D-02, 5.2D-01, -3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.436087 7 N s 159 -19.670660 6 N s
14 -9.265981 1 C s 101 8.320323 4 C s
190 7.165977 7 N py 161 6.833840 6 N py
10 -3.440257 1 C s 74 -3.032913 3 N py
160 2.870738 6 N px 184 -2.868746 7 N s
Vector 57 Occ=0.000000D+00 E= 2.976628D-01
MO Center= -1.0D-01, -1.5D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.995811 3 N s 161 -6.436919 6 N py
101 5.029101 4 C s 102 4.788719 4 C px
188 -4.754292 7 N s 216 -4.725849 9 H s
14 -4.477713 1 C s 43 -4.303061 2 O s
73 -3.584750 3 N px 189 -3.391628 7 N px
Vector 58 Occ=0.000000D+00 E= 3.042845D-01
MO Center= -2.4D-01, -3.0D-01, 3.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.228478 3 N s 188 6.403201 7 N s
101 -6.181479 4 C s 190 5.046442 7 N py
161 4.153657 6 N py 43 -3.591942 2 O s
14 3.399847 1 C s 97 -3.336930 4 C s
159 -3.128539 6 N s 16 -3.021511 1 C py
Vector 59 Occ=0.000000D+00 E= 3.218099D-01
MO Center= -3.8D-01, 1.6D+00, -4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.853849 7 N s 159 4.670257 6 N s
104 3.346298 4 C pz 43 3.020857 2 O s
17 -2.750896 1 C pz 16 2.568070 1 C py
72 -2.522887 3 N s 133 -2.438970 5 O pz
206 -2.248414 8 H s 161 -2.199271 6 N py
Vector 60 Occ=0.000000D+00 E= 3.327015D-01
MO Center= 2.4D-01, 3.8D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.635830 7 N s 72 -8.730532 3 N s
73 -7.706548 3 N px 160 -5.770879 6 N px
226 4.495661 10 H s 216 -4.294656 9 H s
190 3.028906 7 N py 217 -2.873446 9 H s
159 -2.782124 6 N s 227 2.793093 10 H s
Vector 61 Occ=0.000000D+00 E= 3.393113D-01
MO Center= -5.2D-02, 1.1D+00, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.910332 6 N s 188 -23.244426 7 N s
14 8.077002 1 C s 101 -7.576284 4 C s
190 -7.277075 7 N py 161 -6.430286 6 N py
103 4.352452 4 C py 97 -4.040966 4 C s
102 -3.808019 4 C px 43 -3.510240 2 O s
Vector 62 Occ=0.000000D+00 E= 3.449716D-01
MO Center= 3.5D-02, 2.0D+00, -6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.599487 6 N s 101 -24.026032 4 C s
188 -23.477010 7 N s 14 22.963455 1 C s
103 11.602731 4 C py 16 11.129738 1 C py
97 -6.396567 4 C s 161 -6.379418 6 N py
160 -5.718490 6 N px 190 -5.626413 7 N py
Vector 63 Occ=0.000000D+00 E= 3.566626D-01
MO Center= 2.3D-01, 4.2D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.322479 6 N s 188 -24.522842 7 N s
101 -21.330529 4 C s 14 17.733981 1 C s
16 14.448163 1 C py 190 -10.577844 7 N py
103 8.325820 4 C py 161 -7.569093 6 N py
130 6.644528 5 O s 72 -4.477756 3 N s
Vector 64 Occ=0.000000D+00 E= 3.729014D-01
MO Center= -3.6D-01, -9.7D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.239479 2 O s 188 -9.891269 7 N s
101 -5.144435 4 C s 97 -5.067952 4 C s
160 -4.880364 6 N px 16 3.650506 1 C py
74 3.506083 3 N py 159 3.366408 6 N s
226 3.073696 10 H s 189 3.016048 7 N px
Vector 65 Occ=0.000000D+00 E= 3.853528D-01
MO Center= -1.0D-01, 1.4D-01, 5.1D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.423116 3 N s 160 8.705036 6 N px
159 -8.621987 6 N s 10 -7.094791 1 C s
73 6.315143 3 N px 101 -5.192719 4 C s
226 -4.934809 10 H s 188 4.211301 7 N s
184 3.647084 7 N s 16 3.328686 1 C py
Vector 66 Occ=0.000000D+00 E= 4.001203D-01
MO Center= -4.9D-01, 1.2D+00, -5.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.163402 5 O s 74 -5.801640 3 N py
188 -5.552273 7 N s 43 -5.035692 2 O s
97 -4.427353 4 C s 132 -3.762448 5 O py
161 -3.727844 6 N py 45 -1.976209 2 O py
15 1.778641 1 C px 99 -1.643236 4 C py
Vector 67 Occ=0.000000D+00 E= 4.693637D-01
MO Center= -4.0D-01, -1.7D-02, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.269189 6 N s 101 -5.539388 4 C s
216 -5.347553 9 H s 130 4.121746 5 O s
188 -4.096411 7 N s 73 -3.867603 3 N px
99 -3.312802 4 C py 12 3.229906 1 C py
16 3.076396 1 C py 68 -3.081331 3 N s
Vector 68 Occ=0.000000D+00 E= 5.020817D-01
MO Center= 7.5D-02, 1.5D-01, -7.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.277934 6 N s 188 -13.926098 7 N s
10 9.171212 1 C s 97 -7.542323 4 C s
101 -6.810389 4 C s 14 6.597876 1 C s
190 -5.549877 7 N py 161 -4.228718 6 N py
130 3.866722 5 O s 226 -3.495735 10 H s
Vector 69 Occ=0.000000D+00 E= 5.182811D-01
MO Center= -3.1D-01, -1.1D+00, 2.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.534895 6 N s 97 -7.618944 4 C s
10 7.093160 1 C s 188 -5.897484 7 N s
43 -3.100835 2 O s 206 -3.084394 8 H s
190 -2.839051 7 N py 130 2.774281 5 O s
226 -2.518382 10 H s 72 2.198112 3 N s
Vector 70 Occ=0.000000D+00 E= 5.376005D-01
MO Center= -5.1D-02, -6.3D-01, -4.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.630673 4 C s 10 12.015314 1 C s
101 5.755139 4 C s 159 -5.780793 6 N s
72 -4.140344 3 N s 93 -3.833140 4 C s
14 3.085777 1 C s 6 -2.884475 1 C s
11 2.710424 1 C px 73 -2.654724 3 N px
Vector 71 Occ=0.000000D+00 E= 5.477142D-01
MO Center= -1.5D-01, -2.8D-01, -9.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.519812 6 N s 188 -6.581350 7 N s
101 -5.951264 4 C s 97 -5.623927 4 C s
72 4.909891 3 N s 216 -3.659381 9 H s
11 2.902277 1 C px 68 2.568053 3 N s
14 2.407169 1 C s 73 -2.370278 3 N px
Vector 72 Occ=0.000000D+00 E= 5.695466D-01
MO Center= -2.2D-01, -7.8D-01, 2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.529725 1 C s 188 -8.013287 7 N s
14 7.539399 1 C s 72 -7.186855 3 N s
159 6.625305 6 N s 6 -4.762533 1 C s
97 3.860315 4 C s 16 3.487650 1 C py
43 -3.399426 2 O s 12 3.156950 1 C py
Vector 73 Occ=0.000000D+00 E= 5.987290D-01
MO Center= 1.7D-01, -4.5D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.855464 3 N s 10 -5.963079 1 C s
68 5.827042 3 N s 188 5.396392 7 N s
14 -4.536047 1 C s 99 4.482671 4 C py
12 -3.747879 1 C py 97 -3.363090 4 C s
155 3.330952 6 N s 16 -3.139828 1 C py
Vector 74 Occ=0.000000D+00 E= 6.102607D-01
MO Center= 1.9D-01, -1.5D-01, 7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.505031 7 N s 97 8.735973 4 C s
159 -7.942140 6 N s 101 7.726329 4 C s
14 -6.978766 1 C s 72 5.125052 3 N s
16 -4.448828 1 C py 68 4.291825 3 N s
160 3.938761 6 N px 10 -3.831775 1 C s
Vector 75 Occ=0.000000D+00 E= 6.374202D-01
MO Center= -2.1D-01, -5.2D-01, -3.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.904900 4 C s 72 -9.167650 3 N s
68 -6.093213 3 N s 99 -5.691911 4 C py
16 5.027169 1 C py 10 -4.667058 1 C s
188 4.594540 7 N s 43 3.819129 2 O s
159 -3.726600 6 N s 160 3.594904 6 N px
Vector 76 Occ=0.000000D+00 E= 6.455848D-01
MO Center= -8.7D-02, 8.4D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.977774 1 C s 188 -3.883513 7 N s
161 -3.705212 6 N py 226 3.323309 10 H s
97 -2.953219 4 C s 99 2.953883 4 C py
43 -2.807053 2 O s 11 -2.740877 1 C px
160 -2.471797 6 N px 206 2.345749 8 H s
Vector 77 Occ=0.000000D+00 E= 6.581753D-01
MO Center= -1.3D-01, 8.2D-01, -3.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.311142 4 C s 159 -10.225774 6 N s
216 -5.532073 9 H s 98 5.135622 4 C px
72 4.895923 3 N s 102 4.894878 4 C px
73 -4.617812 3 N px 101 4.282406 4 C s
11 -4.105095 1 C px 184 4.049497 7 N s
Vector 78 Occ=0.000000D+00 E= 6.664100D-01
MO Center= 2.3D-01, -6.0D-02, -3.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.687211 4 C s 216 4.415903 9 H s
72 -3.999245 3 N s 159 4.011449 6 N s
226 -3.954507 10 H s 11 -3.806062 1 C px
188 2.983020 7 N s 73 2.835873 3 N px
160 2.831330 6 N px 189 -2.549969 7 N px
Vector 79 Occ=0.000000D+00 E= 6.966904D-01
MO Center= -7.2D-01, -8.6D-01, -1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.536284 3 N s 10 -6.405843 1 C s
14 -6.275529 1 C s 184 -5.050680 7 N s
97 -4.226875 4 C s 68 -3.561457 3 N s
73 3.252278 3 N px 159 2.819590 6 N s
6 2.747503 1 C s 155 -2.650705 6 N s
Vector 80 Occ=0.000000D+00 E= 7.172622D-01
MO Center= -3.0D-01, -4.9D-02, 7.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.952976 4 C s 14 -5.725751 1 C s
97 4.756350 4 C s 72 -3.667844 3 N s
12 3.037450 1 C py 159 2.844089 6 N s
10 2.499716 1 C s 73 -2.368278 3 N px
130 -2.363907 5 O s 216 -2.285263 9 H s
Vector 81 Occ=0.000000D+00 E= 7.232872D-01
MO Center= 2.6D-02, 7.5D-01, -1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.664548 4 C s 12 4.595544 1 C py
43 4.596120 2 O s 130 4.577628 5 O s
99 -3.731449 4 C py 16 3.212519 1 C py
160 3.173005 6 N px 226 -3.119316 10 H s
10 -2.888303 1 C s 72 -2.573873 3 N s
Vector 82 Occ=0.000000D+00 E= 7.313788D-01
MO Center= -2.5D-01, 7.1D-01, 1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.075870 4 C s 101 7.143222 4 C s
72 -5.230530 3 N s 98 -4.195898 4 C px
14 -4.160624 1 C s 155 3.741122 6 N s
130 -3.720370 5 O s 188 3.396305 7 N s
73 -3.058853 3 N px 10 2.758147 1 C s
Vector 83 Occ=0.000000D+00 E= 7.556090D-01
MO Center= 1.0D-01, 7.8D-02, 5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.292750 3 N s 14 -4.072026 1 C s
72 3.823214 3 N s 101 3.741220 4 C s
98 3.000558 4 C px 159 -2.836200 6 N s
155 -2.720098 6 N s 16 -2.099168 1 C py
99 2.036613 4 C py 39 1.992723 2 O s
Vector 84 Occ=0.000000D+00 E= 7.593497D-01
MO Center= -2.1D-01, 2.7D-01, 6.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.212444 4 C s 99 6.000669 4 C py
159 -5.114725 6 N s 14 -4.920314 1 C s
43 4.935960 2 O s 68 4.882430 3 N s
11 4.337640 1 C px 155 4.323115 6 N s
12 4.035259 1 C py 130 -3.676261 5 O s
Vector 85 Occ=0.000000D+00 E= 7.838310D-01
MO Center= 1.0D+00, 9.7D-03, 6.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.385694 6 N s 155 -6.138553 6 N s
160 -4.692258 6 N px 97 -3.712596 4 C s
226 3.617840 10 H s 72 -3.168956 3 N s
161 -3.000625 6 N py 73 -2.446148 3 N px
184 -2.345487 7 N s 151 2.314008 6 N s
Vector 86 Occ=0.000000D+00 E= 8.000163D-01
MO Center= -2.3D-01, -3.3D-01, 2.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.082089 2 O s 184 -4.923895 7 N s
12 3.702096 1 C py 97 -2.661774 4 C s
188 -2.347611 7 N s 155 -2.123171 6 N s
11 1.923507 1 C px 161 -1.725967 6 N py
98 1.668569 4 C px 99 1.562503 4 C py
Vector 87 Occ=0.000000D+00 E= 8.224219D-01
MO Center= 2.9D-01, -2.2D-01, -9.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.376628 7 N s 159 -10.526622 6 N s
14 -6.877138 1 C s 101 6.722050 4 C s
97 5.731813 4 C s 184 -2.830607 7 N s
161 2.527744 6 N py 103 -2.461380 4 C py
43 -2.194884 2 O s 99 -2.075453 4 C py
Vector 88 Occ=0.000000D+00 E= 8.310532D-01
MO Center= -3.9D-01, -2.8D-01, -1.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.769078 3 N s 72 -7.810029 3 N s
97 -7.406878 4 C s 160 -4.939040 6 N px
184 -4.724390 7 N s 159 4.450257 6 N s
10 -4.401094 1 C s 226 4.048040 10 H s
64 -3.883942 3 N s 130 3.447538 5 O s
Vector 89 Occ=0.000000D+00 E= 8.413485D-01
MO Center= 7.3D-02, 2.4D-01, 5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.422667 1 C s 184 -8.281208 7 N s
155 -6.875820 6 N s 73 -6.762878 3 N px
97 6.417494 4 C s 72 -6.286324 3 N s
160 -5.159137 6 N px 159 5.102603 6 N s
216 -5.080480 9 H s 130 -2.469330 5 O s
Vector 90 Occ=0.000000D+00 E= 8.464371D-01
MO Center= 8.3D-01, -7.0D-01, 5.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.904607 7 N s 159 -13.525577 6 N s
14 -6.262928 1 C s 101 5.375659 4 C s
10 -4.950550 1 C s 184 -4.198179 7 N s
161 2.518769 6 N py 97 2.346440 4 C s
72 -2.223423 3 N s 99 -2.218951 4 C py
Vector 91 Occ=0.000000D+00 E= 8.604224D-01
MO Center= 6.7D-01, -9.9D-02, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.076330 6 N s 188 -10.507048 7 N s
97 -5.849507 4 C s 101 -4.622042 4 C s
160 -4.323358 6 N px 14 3.891378 1 C s
161 -3.824662 6 N py 155 -3.438181 6 N s
72 -2.850039 3 N s 226 2.806268 10 H s
Vector 92 Occ=0.000000D+00 E= 8.848628D-01
MO Center= 5.0D-02, -4.6D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.783405 6 N s 155 -8.147801 6 N s
188 -7.365733 7 N s 101 -7.138102 4 C s
14 5.525810 1 C s 184 5.023927 7 N s
16 4.619479 1 C py 190 -4.023935 7 N py
97 4.002772 4 C s 186 3.987638 7 N py
Vector 93 Occ=0.000000D+00 E= 9.349878D-01
MO Center= 1.8D-01, -1.6D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.786996 7 N s 155 -12.939333 6 N s
159 8.346706 6 N s 101 -8.189117 4 C s
10 -7.667610 1 C s 14 7.422364 1 C s
188 -7.183298 7 N s 16 4.972739 1 C py
98 4.909545 4 C px 11 -4.801132 1 C px
Vector 94 Occ=0.000000D+00 E= 9.428805D-01
MO Center= 2.9D-01, -5.8D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.167274 6 N s 188 -5.098518 7 N s
10 3.969628 1 C s 68 -2.855836 3 N s
190 -2.463039 7 N py 185 2.407485 7 N px
186 1.887425 7 N py 14 1.653807 1 C s
157 1.649478 6 N py 184 -1.649997 7 N s
Vector 95 Occ=0.000000D+00 E= 9.559019D-01
MO Center= -2.5D-01, -7.7D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.299264 6 N s 188 -12.137801 7 N s
101 -6.642329 4 C s 14 6.555759 1 C s
16 4.077818 1 C py 190 -3.664293 7 N py
161 -3.214461 6 N py 72 -3.007813 3 N s
155 -2.925003 6 N s 43 2.587729 2 O s
Vector 96 Occ=0.000000D+00 E= 9.732061D-01
MO Center= 2.3D-01, 7.1D-02, 3.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.367234 7 N s 159 -11.215186 6 N s
184 -9.278286 7 N s 155 8.067330 6 N s
43 6.580395 2 O s 130 -6.159443 5 O s
99 6.023863 4 C py 12 5.445699 1 C py
190 4.611099 7 N py 161 4.489404 6 N py
Vector 97 Occ=0.000000D+00 E= 9.881212D-01
MO Center= -1.6D-01, 1.6D-02, -5.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.978956 3 N s 97 -7.911136 4 C s
99 6.767502 4 C py 155 6.427890 6 N s
10 -6.225890 1 C s 188 5.211183 7 N s
69 4.991776 3 N px 159 -4.393932 6 N s
184 4.167942 7 N s 14 -3.972110 1 C s
Vector 98 Occ=0.000000D+00 E= 1.033672D+00
MO Center= -1.4D-01, -1.9D-02, 3.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.902281 4 C s 43 -4.656678 2 O s
10 4.387640 1 C s 68 -4.394625 3 N s
101 4.408240 4 C s 188 3.814906 7 N s
155 -3.615975 6 N s 99 -3.522862 4 C py
39 3.132087 2 O s 16 -2.497252 1 C py
Vector 99 Occ=0.000000D+00 E= 1.049606D+00
MO Center= -5.2D-01, -3.2D-01, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.303568 1 C s 155 -4.476889 6 N s
184 -4.246280 7 N s 72 -4.105511 3 N s
39 -4.016043 2 O s 69 -3.965675 3 N px
97 3.621551 4 C s 126 -3.353419 5 O s
68 -2.889054 3 N s 114 2.443638 4 C dyy
Vector 100 Occ=0.000000D+00 E= 1.086456D+00
MO Center= -8.9D-02, 1.0D+00, 3.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.667354 4 C py 130 -5.397074 5 O s
69 4.743262 3 N px 68 4.348126 3 N s
10 -3.310799 1 C s 101 -3.290442 4 C s
14 2.861637 1 C s 128 2.770105 5 O py
103 2.681500 4 C py 126 -2.601039 5 O s
Vector 101 Occ=0.000000D+00 E= 1.097126D+00
MO Center= -1.2D-01, -2.0D-01, -7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.446020 7 N s 188 7.478893 7 N s
159 -7.131372 6 N s 156 5.634615 6 N px
97 5.323714 4 C s 99 -4.749890 4 C py
11 -4.691066 1 C px 68 -4.662917 3 N s
155 -4.334334 6 N s 185 -3.599361 7 N px
Vector 102 Occ=0.000000D+00 E= 1.102505D+00
MO Center= -6.0D-01, -1.2D+00, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.040277 2 O s 101 -6.451692 4 C s
188 -6.106464 7 N s 16 6.037298 1 C py
14 5.255723 1 C s 97 5.241063 4 C s
68 -2.811711 3 N s 103 2.684858 4 C py
126 -2.650828 5 O s 155 -2.624506 6 N s
Vector 103 Occ=0.000000D+00 E= 1.106776D+00
MO Center= -1.9D-01, -8.8D-02, -1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.724356 2 O s 184 -3.987578 7 N s
69 -3.940965 3 N px 12 3.020656 1 C py
68 -2.677542 3 N s 72 -2.373405 3 N s
39 -2.324486 2 O s 97 -2.147660 4 C s
215 -2.149163 9 H s 155 1.877722 6 N s
Vector 104 Occ=0.000000D+00 E= 1.152398D+00
MO Center= -6.7D-01, -4.8D-01, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.445434 1 C s 184 -6.529371 7 N s
39 3.805113 2 O s 159 3.523561 6 N s
12 3.159767 1 C py 11 2.802730 1 C px
72 -2.274343 3 N s 130 -2.114343 5 O s
68 -1.982885 3 N s 14 1.831665 1 C s
Vector 105 Occ=0.000000D+00 E= 1.179745D+00
MO Center= -3.3D-01, 2.0D-01, 3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.468422 7 N s 39 6.240493 2 O s
12 4.903616 1 C py 11 4.148842 1 C px
97 2.931436 4 C s 130 -2.909086 5 O s
10 2.505174 1 C s 226 -2.079185 10 H s
126 1.913664 5 O s 186 -1.774118 7 N py
Vector 106 Occ=0.000000D+00 E= 1.196106D+00
MO Center= -6.7D-02, 5.0D-01, -3.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.206696 1 C s 184 -7.759580 7 N s
97 -6.324983 4 C s 68 5.053329 3 N s
99 4.690799 4 C py 11 3.961925 1 C px
155 3.743170 6 N s 126 -3.612015 5 O s
188 -2.727336 7 N s 14 -2.537764 1 C s
Vector 107 Occ=0.000000D+00 E= 1.221407D+00
MO Center= -6.3D-02, 1.0D+00, 7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.559952 1 C s 39 -2.453476 2 O s
68 -2.432910 3 N s 157 -2.408631 6 N py
184 -1.652468 7 N s 97 1.544473 4 C s
98 1.543162 4 C px 41 -1.500218 2 O py
11 -1.481288 1 C px 102 1.452541 4 C px
Vector 108 Occ=0.000000D+00 E= 1.230526D+00
MO Center= -2.5D-01, 1.4D+00, -8.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.053603 3 N s 97 -6.038308 4 C s
10 -3.238040 1 C s 11 2.788641 1 C px
184 -2.676372 7 N s 14 -2.596370 1 C s
155 2.515883 6 N s 156 -2.311581 6 N px
99 1.884833 4 C py 39 1.811898 2 O s
Vector 109 Occ=0.000000D+00 E= 1.252510D+00
MO Center= -1.7D-01, 1.3D+00, -5.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.111102 4 C s 188 5.370185 7 N s
126 -4.235033 5 O s 159 -3.414515 6 N s
10 -3.375499 1 C s 101 3.347481 4 C s
157 -3.242501 6 N py 14 -2.918322 1 C s
72 -2.297679 3 N s 127 -2.209189 5 O px
Vector 110 Occ=0.000000D+00 E= 1.269413D+00
MO Center= -1.7D-01, -5.1D-01, 1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.190482 3 N s 97 -7.048924 4 C s
184 -5.435294 7 N s 10 -3.178429 1 C s
126 2.977951 5 O s 11 2.954213 1 C px
156 -2.396743 6 N px 155 2.263556 6 N s
72 2.189022 3 N s 159 2.084448 6 N s
Vector 111 Occ=0.000000D+00 E= 1.284390D+00
MO Center= -3.8D-01, 7.3D-02, -3.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.574888 2 O s 11 7.644895 1 C px
184 -7.326280 7 N s 12 6.493875 1 C py
155 6.059627 6 N s 126 -5.970646 5 O s
159 -5.139784 6 N s 98 -4.745398 4 C px
70 -4.364618 3 N py 188 3.444153 7 N s
Vector 112 Occ=0.000000D+00 E= 1.311115D+00
MO Center= -1.8D-01, -1.2D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.423154 1 C s 97 -9.260319 4 C s
159 8.762522 6 N s 188 -7.863682 7 N s
12 6.754813 1 C py 184 6.114223 7 N s
68 -5.859141 3 N s 70 5.554229 3 N py
72 -4.357343 3 N s 155 -4.076576 6 N s
Vector 113 Occ=0.000000D+00 E= 1.340738D+00
MO Center= 6.1D-02, 3.0D-02, 3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.104003 5 O s 184 9.053974 7 N s
12 -7.515787 1 C py 159 6.473648 6 N s
99 -6.310713 4 C py 157 6.280120 6 N py
39 -5.710947 2 O s 10 5.231164 1 C s
188 -4.944416 7 N s 186 3.730984 7 N py
Vector 114 Occ=0.000000D+00 E= 1.376859D+00
MO Center= 1.3D-01, 2.1D-01, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.518771 4 C s 68 3.586517 3 N s
69 3.099386 3 N px 10 -2.974421 1 C s
126 -2.659106 5 O s 12 -2.486907 1 C py
99 2.488473 4 C py 226 -2.250959 10 H s
70 -2.096557 3 N py 160 2.003513 6 N px
Vector 115 Occ=0.000000D+00 E= 1.382090D+00
MO Center= -3.3D-01, -1.6D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.937935 4 C s 184 -4.209605 7 N s
157 -3.023067 6 N py 206 -2.837147 8 H s
159 -2.473675 6 N s 68 2.086324 3 N s
12 -1.977346 1 C py 98 1.369791 4 C px
11 1.362032 1 C px 70 -1.315188 3 N py
Vector 116 Occ=0.000000D+00 E= 1.430299D+00
MO Center= 1.3D-01, 2.6D-01, -1.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.996993 1 C s 99 10.011279 4 C py
97 8.873668 4 C s 126 -8.329281 5 O s
68 7.045168 3 N s 130 -5.330459 5 O s
155 5.169553 6 N s 101 4.585195 4 C s
6 -4.504023 1 C s 184 -4.507239 7 N s
Vector 117 Occ=0.000000D+00 E= 1.451467D+00
MO Center= -3.5D-02, 3.3D-01, -9.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.306804 6 N s 155 6.850891 6 N s
126 -6.795927 5 O s 99 6.432594 4 C py
98 -5.663587 4 C px 69 3.911743 3 N px
215 3.570633 9 H s 156 -3.478085 6 N px
216 3.434668 9 H s 226 -3.153894 10 H s
Vector 118 Occ=0.000000D+00 E= 1.458889D+00
MO Center= -9.1D-01, 3.6D-02, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.571632 4 C py 126 -6.303899 5 O s
216 -4.817518 9 H s 156 -4.740701 6 N px
39 -4.064575 2 O s 68 4.033029 3 N s
72 3.818763 3 N s 155 3.480144 6 N s
159 3.318294 6 N s 97 -3.089145 4 C s
Vector 119 Occ=0.000000D+00 E= 1.478903D+00
MO Center= 4.6D-02, -6.8D-02, -7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.978220 1 C s 159 6.229158 6 N s
97 -5.911501 4 C s 188 -5.892816 7 N s
126 -5.170029 5 O s 39 4.229893 2 O s
99 3.766381 4 C py 6 -3.213354 1 C s
93 2.927914 4 C s 14 2.843729 1 C s
Vector 120 Occ=0.000000D+00 E= 1.517899D+00
MO Center= 1.4D-01, 7.9D-01, -2.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.280246 7 N s 126 4.009170 5 O s
157 4.021682 6 N py 97 3.888633 4 C s
155 -3.437242 6 N s 114 -2.710795 4 C dyy
186 2.665951 7 N py 12 -2.609942 1 C py
93 -2.527376 4 C s 70 -2.260278 3 N py
Vector 121 Occ=0.000000D+00 E= 1.543869D+00
MO Center= -1.2D-01, 8.7D-01, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.928079 4 C s 72 -7.546538 3 N s
10 6.970572 1 C s 101 6.848746 4 C s
93 -6.335914 4 C s 111 -5.439919 4 C dxx
159 -5.453177 6 N s 68 -5.330108 3 N s
126 5.242811 5 O s 114 -4.646074 4 C dyy
Vector 122 Occ=0.000000D+00 E= 1.558289D+00
MO Center= -3.5D-02, -3.7D-02, -1.2D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.381527 4 C s 68 -10.303359 3 N s
99 -8.423415 4 C py 69 -8.077545 3 N px
156 6.593872 6 N px 10 5.890876 1 C s
155 -5.556776 6 N s 72 -5.428381 3 N s
12 4.685958 1 C py 215 -4.410339 9 H s
Vector 123 Occ=0.000000D+00 E= 1.572044D+00
MO Center= 2.1D-01, -1.3D-01, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.351500 1 C s 14 4.906446 1 C s
72 -4.394647 3 N s 98 -4.277919 4 C px
24 -4.201534 1 C dxx 156 -4.150463 6 N px
6 -4.079671 1 C s 70 -4.056920 3 N py
155 3.717889 6 N s 160 -3.427292 6 N px
Vector 124 Occ=0.000000D+00 E= 1.612774D+00
MO Center= -3.6D-01, 1.9D-01, 3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.233389 6 N s 126 -3.686424 5 O s
99 3.637070 4 C py 97 -3.110929 4 C s
156 -3.109953 6 N px 98 -2.860814 4 C px
11 2.370823 1 C px 188 -2.378825 7 N s
39 2.346910 2 O s 69 -2.242987 3 N px
Vector 125 Occ=0.000000D+00 E= 1.648851D+00
MO Center= 1.2D-01, -1.3D-01, -1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.670295 6 N s 184 5.295035 7 N s
156 -3.853597 6 N px 11 -3.620338 1 C px
70 3.477562 3 N py 68 -3.453241 3 N s
101 3.069476 4 C s 126 2.648020 5 O s
93 -2.503287 4 C s 14 -2.449091 1 C s
Vector 126 Occ=0.000000D+00 E= 1.665276D+00
MO Center= 1.5D-01, 1.6D-01, 6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.898882 3 N s 39 3.485813 2 O s
26 2.208626 1 C dxz 200 1.793024 7 N dxz
69 1.771365 3 N px 72 1.703443 3 N s
10 -1.606588 1 C s 11 1.308057 1 C px
99 1.287639 4 C py 205 -1.202008 8 H s
Vector 127 Occ=0.000000D+00 E= 1.723584D+00
MO Center= 5.2D-01, 1.6D-01, 4.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.955360 7 N s 10 -2.277771 1 C s
68 2.072414 3 N s 202 -1.556974 7 N dyz
173 -1.526679 6 N dyz 11 -1.394495 1 C px
187 -1.240772 7 N pz 126 1.230395 5 O s
157 1.207092 6 N py 12 -1.151426 1 C py
Vector 128 Occ=0.000000D+00 E= 1.735072D+00
MO Center= -1.2D-01, 1.1D+00, -3.0D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.341389 3 N s 12 -5.717953 1 C py
69 5.207868 3 N px 10 -4.522682 1 C s
72 3.674392 3 N s 184 3.672936 7 N s
39 -3.137887 2 O s 215 2.795628 9 H s
156 -2.677887 6 N px 64 -2.353086 3 N s
Vector 129 Occ=0.000000D+00 E= 1.816324D+00
MO Center= -7.5D-02, -2.2D-01, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.852712 3 N s 97 -6.118808 4 C s
10 -4.342333 1 C s 184 3.561459 7 N s
157 2.848789 6 N py 69 2.770510 3 N px
64 -2.092045 3 N s 70 -2.030710 3 N py
99 1.973223 4 C py 87 -1.874819 3 N dzz
Vector 130 Occ=0.000000D+00 E= 1.842092D+00
MO Center= -4.4D-01, -3.8D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.669658 6 N s 97 3.516232 4 C s
159 -3.349726 6 N s 101 3.079714 4 C s
98 2.558111 4 C px 83 2.421693 3 N dxy
70 2.368356 3 N py 14 -2.254928 1 C s
184 1.854093 7 N s 112 -1.773795 4 C dxy
Vector 131 Occ=0.000000D+00 E= 1.885879D+00
MO Center= 2.2D-01, -2.8D-01, 5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.187673 7 N s 10 -8.922773 1 C s
11 -5.652027 1 C px 14 -5.360877 1 C s
101 4.475053 4 C s 188 4.372812 7 N s
159 -4.225986 6 N s 185 -4.090109 7 N px
69 3.881363 3 N px 72 3.392396 3 N s
Vector 132 Occ=0.000000D+00 E= 1.926005D+00
MO Center= 4.9D-01, -6.1D-01, 9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.989936 7 N s 155 -8.163210 6 N s
186 6.274009 7 N py 10 -5.628084 1 C s
157 5.105571 6 N py 188 -4.786864 7 N s
159 4.388884 6 N s 12 -4.292230 1 C py
101 -3.730736 4 C s 14 3.544183 1 C s
Vector 133 Occ=0.000000D+00 E= 1.963183D+00
MO Center= -1.1D-01, 5.1D-01, 2.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.101201 3 N s 155 7.089983 6 N s
97 -2.900785 4 C s 159 -2.389228 6 N s
99 1.969785 4 C py 87 -1.878044 3 N dzz
12 -1.865889 1 C py 151 -1.559048 6 N s
156 -1.565314 6 N px 64 -1.501265 3 N s
Vector 134 Occ=0.000000D+00 E= 1.970518D+00
MO Center= -2.0D-01, 4.5D-01, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.702883 3 N s 155 7.075430 6 N s
99 2.413602 4 C py 39 2.331581 2 O s
215 -2.293993 9 H s 97 -2.170876 4 C s
87 -2.091822 3 N dzz 159 -2.099406 6 N s
101 1.975188 4 C s 27 -1.839132 1 C dyy
Vector 135 Occ=0.000000D+00 E= 2.013116D+00
MO Center= 7.1D-02, -2.5D-01, 3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.755205 7 N s 11 -5.539696 1 C px
185 -4.514697 7 N px 188 4.395762 7 N s
159 -4.369563 6 N s 68 -4.335438 3 N s
98 2.691494 4 C px 156 2.579345 6 N px
157 -2.409198 6 N py 155 -2.361445 6 N s
Vector 136 Occ=0.000000D+00 E= 2.033000D+00
MO Center= 2.8D-01, 3.3D-01, 2.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.973031 6 N s 159 -10.302924 6 N s
68 -9.516766 3 N s 184 -7.249433 7 N s
188 5.103667 7 N s 72 4.797979 3 N s
101 4.623937 4 C s 14 -3.932847 1 C s
160 3.918965 6 N px 225 -3.774644 10 H s
Vector 137 Occ=0.000000D+00 E= 2.054226D+00
MO Center= 2.3D-02, -8.1D-01, -2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.240326 7 N s 159 -6.547023 6 N s
188 4.445173 7 N s 155 3.268470 6 N s
185 -2.949465 7 N px 10 -2.623436 1 C s
225 -2.440007 10 H s 11 -2.419728 1 C px
161 2.060851 6 N py 114 -2.044518 4 C dyy
Vector 138 Occ=0.000000D+00 E= 2.117954D+00
MO Center= -4.3D-02, -1.8D-02, -5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.655233 7 N s 215 4.864003 9 H s
39 -4.176590 2 O s 225 3.766236 10 H s
114 3.621594 4 C dyy 82 -3.395124 3 N dxx
10 -3.309360 1 C s 72 3.293499 3 N s
205 2.837746 8 H s 126 -2.775181 5 O s
Vector 139 Occ=0.000000D+00 E= 2.146653D+00
MO Center= 1.8D-01, -3.3D-03, -4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.510368 4 C dyy 159 4.179803 6 N s
188 -3.983414 7 N s 12 -3.196575 1 C py
186 2.885919 7 N py 225 2.667282 10 H s
43 -2.630555 2 O s 126 -2.539363 5 O s
215 2.310312 9 H s 172 -2.239547 6 N dyy
Vector 140 Occ=0.000000D+00 E= 2.172505D+00
MO Center= -6.4D-01, -1.2D+00, -4.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.684289 2 O s 205 -5.448840 8 H s
68 2.879697 3 N s 40 2.757463 2 O px
27 -2.314271 1 C dyy 42 2.306479 2 O pz
215 -1.727133 9 H s 212 -1.670324 8 H py
184 1.626515 7 N s 55 1.568375 2 O dxz
Vector 141 Occ=0.000000D+00 E= 2.208021D+00
MO Center= 5.4D-01, -7.8D-01, 7.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.657577 7 N s 188 -11.652165 7 N s
159 6.864906 6 N s 155 -6.139076 6 N s
68 -5.403654 3 N s 25 4.156108 1 C dxy
14 4.027420 1 C s 101 -3.712215 4 C s
180 -3.516047 7 N s 198 -3.483938 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.230960D+00
MO Center= -4.9D-03, 7.3D-01, -3.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.654824 7 N s 188 -2.839773 7 N s
14 2.328793 1 C s 115 -2.251281 4 C dyz
39 1.996062 2 O s 144 -1.637431 5 O dyz
101 -1.568278 4 C s 201 -1.490341 7 N dyy
180 -1.366948 7 N s 203 -1.359829 7 N dzz
Vector 143 Occ=0.000000D+00 E= 2.265189D+00
MO Center= -4.4D-02, 1.5D-01, 6.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -3.661876 9 H s 155 3.539099 6 N s
188 -3.466682 7 N s 12 3.414771 1 C py
43 3.308347 2 O s 225 -2.802781 10 H s
205 2.614915 8 H s 41 2.527700 2 O py
114 -2.289110 4 C dyy 25 -2.270740 1 C dxy
Vector 144 Occ=0.000000D+00 E= 2.333749D+00
MO Center= -1.8D-01, -4.9D-01, 3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.177354 6 N s 159 -3.881637 6 N s
205 -3.729552 8 H s 215 2.975784 9 H s
25 2.808780 1 C dxy 27 2.566589 1 C dyy
188 2.495364 7 N s 39 2.343443 2 O s
199 2.146266 7 N dxy 70 -1.945928 3 N py
Vector 145 Occ=0.000000D+00 E= 2.387891D+00
MO Center= 7.0D-02, 3.6D-01, 4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.374598 6 N s 188 -4.620287 7 N s
215 4.628037 9 H s 225 -4.485642 10 H s
39 -4.101803 2 O s 72 -3.976362 3 N s
112 3.689652 4 C dxy 155 -3.617140 6 N s
82 -3.553130 3 N dxx 169 3.510932 6 N dxx
Vector 146 Occ=0.000000D+00 E= 2.519533D+00
MO Center= -1.3D-01, -1.0D+00, 7.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.943091 2 O s 12 4.357338 1 C py
225 -4.368551 10 H s 41 3.166801 2 O py
156 2.970075 6 N px 11 2.655093 1 C px
157 2.568773 6 N py 6 -2.215780 1 C s
27 -2.006566 1 C dyy 35 -2.009731 2 O s
Vector 147 Occ=0.000000D+00 E= 2.605208D+00
MO Center= -4.7D-01, -1.2D+00, 6.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.918772 2 O s 25 -3.927142 1 C dxy
12 3.146299 1 C py 205 -2.753754 8 H s
24 -2.594694 1 C dxx 14 2.539927 1 C s
101 -2.364503 4 C s 41 2.324762 2 O py
6 -2.206331 1 C s 188 -2.190022 7 N s
Vector 148 Occ=0.000000D+00 E= 2.669009D+00
MO Center= 8.8D-03, 1.4D+00, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.007395 4 C dxy 159 -3.056220 6 N s
25 2.603526 1 C dxy 155 2.582215 6 N s
188 2.512064 7 N s 101 2.225309 4 C s
14 -2.197920 1 C s 172 -1.914278 6 N dyy
141 1.782224 5 O dxy 127 -1.439685 5 O px
Vector 149 Occ=0.000000D+00 E= 2.701536D+00
MO Center= -3.2D-01, 1.9D+00, -8.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.366557 5 O s 99 -6.423008 4 C py
128 -6.027011 5 O py 39 -5.074476 2 O s
12 -4.697241 1 C py 184 4.687071 7 N s
93 -4.276928 4 C s 97 -4.176173 4 C s
114 -3.779833 4 C dyy 155 -3.461338 6 N s
Vector 150 Occ=0.000000D+00 E= 2.767276D+00
MO Center= -6.0D-01, -2.0D+00, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.237747 2 O s 101 3.144710 4 C s
10 3.045144 1 C s 16 -2.335133 1 C py
68 -2.229999 3 N s 43 -2.199175 2 O s
188 2.162293 7 N s 14 -2.069104 1 C s
184 -1.815757 7 N s 97 1.565935 4 C s
Vector 151 Occ=0.000000D+00 E= 2.898040D+00
MO Center= -1.9D-01, -1.4D-01, -2.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.589452 3 N px 215 1.479964 9 H s
9 1.459353 1 C pz 126 -1.420545 5 O s
99 1.272228 4 C py 97 -1.232323 4 C s
96 1.109209 4 C pz 5 -1.019289 1 C pz
101 -0.898603 4 C s 72 0.850176 3 N s
Vector 152 Occ=0.000000D+00 E= 2.937264D+00
MO Center= -2.3D-01, 3.0D-01, -4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.242149 4 C s 96 -1.510751 4 C pz
159 -1.512960 6 N s 16 -1.350317 1 C py
68 -1.326357 3 N s 188 1.298736 7 N s
9 1.171170 1 C pz 39 1.147883 2 O s
14 -1.119644 1 C s 97 1.083663 4 C s
Vector 153 Occ=0.000000D+00 E= 3.058687D+00
MO Center= -2.2D-02, 4.9D-01, -3.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.607546 9 H s 225 -4.514685 10 H s
69 4.404376 3 N px 159 -3.973752 6 N s
184 3.888876 7 N s 156 3.753154 6 N px
188 2.872827 7 N s 11 -2.007859 1 C px
101 1.924865 4 C s 14 -1.870186 1 C s
Vector 154 Occ=0.000000D+00 E= 3.187458D+00
MO Center= -2.6D-01, -4.8D-02, -2.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.494192 2 O s 184 -3.858551 7 N s
114 -3.221019 4 C dyy 43 -2.835562 2 O s
72 2.733197 3 N s 10 2.432411 1 C s
99 2.051625 4 C py 69 2.039303 3 N px
157 -1.880475 6 N py 16 -1.861898 1 C py
Vector 155 Occ=0.000000D+00 E= 3.199514D+00
MO Center= -4.4D-01, 1.8D+00, -9.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.493207 5 O s 99 -2.868267 4 C py
143 -2.696119 5 O dyy 140 -2.577849 5 O dxx
145 -2.579040 5 O dzz 155 -2.395991 6 N s
39 2.267572 2 O s 130 -2.241983 5 O s
43 -2.006057 2 O s 14 1.840604 1 C s
Vector 156 Occ=0.000000D+00 E= 3.237272D+00
MO Center= -6.3D-01, -9.9D-01, -6.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.854320 2 O s 126 -4.704091 5 O s
12 2.845616 1 C py 43 -2.496946 2 O s
58 -2.208818 2 O dzz 69 -2.217859 3 N px
53 -2.128062 2 O dxx 114 2.130901 4 C dyy
56 -2.101014 2 O dyy 188 1.983575 7 N s
Vector 157 Occ=0.000000D+00 E= 3.292287D+00
MO Center= -1.2D-01, 2.1D-01, -2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.766299 7 N s 126 2.113858 5 O s
107 1.276637 4 C dxz 20 -1.250901 1 C dxz
157 1.222424 6 N py 99 -1.215863 4 C py
205 -1.128585 8 H s 12 -0.958294 1 C py
155 -0.910953 6 N s 26 0.864299 1 C dxz
Vector 158 Occ=0.000000D+00 E= 3.322408D+00
MO Center= -1.6D-01, 4.5D-01, -5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.479080 7 N s 126 2.239489 5 O s
39 -1.743280 2 O s 72 -1.483895 3 N s
97 -1.481713 4 C s 11 -1.343450 1 C px
107 -1.184362 4 C dxz 99 -1.064881 4 C py
43 1.040450 2 O s 156 0.982637 6 N px
Vector 159 Occ=0.000000D+00 E= 3.382127D+00
MO Center= -3.8D-01, -6.3D-02, -1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.247014 1 C s 97 -3.494886 4 C s
184 -2.738596 7 N s 12 2.000682 1 C py
11 1.612921 1 C px 99 1.547782 4 C py
155 1.456984 6 N s 157 1.323695 6 N py
74 1.275950 3 N py 225 -1.240725 10 H s
Vector 160 Occ=0.000000D+00 E= 3.411519D+00
MO Center= -8.2D-02, 1.1D-01, -5.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.902786 3 N s 97 -4.701341 4 C s
155 3.066617 6 N s 10 -2.347389 1 C s
99 2.203397 4 C py 25 1.775441 1 C dxy
156 -1.586377 6 N px 69 1.522681 3 N px
11 1.455378 1 C px 72 1.395401 3 N s
Vector 161 Occ=0.000000D+00 E= 3.421481D+00
MO Center= -2.2D-01, -9.5D-03, -3.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.448472 7 N s 99 4.334548 4 C py
68 4.155783 3 N s 155 3.641301 6 N s
126 -3.434676 5 O s 39 2.729672 2 O s
69 2.565835 3 N px 97 -2.115277 4 C s
156 -2.098910 6 N px 11 2.062498 1 C px
Vector 162 Occ=0.000000D+00 E= 3.432252D+00
MO Center= -1.6D-01, -6.7D-02, -8.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.146644 7 N s 155 -2.997315 6 N s
126 2.963243 5 O s 10 -2.522271 1 C s
11 -1.886078 1 C px 39 -1.847497 2 O s
159 1.430555 6 N s 114 -1.346889 4 C dyy
99 -1.286997 4 C py 97 -1.234650 4 C s
Vector 163 Occ=0.000000D+00 E= 3.475184D+00
MO Center= -1.6D-01, 4.1D-01, -4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.818552 6 N s 112 1.965500 4 C dxy
98 -1.873916 4 C px 156 -1.815782 6 N px
39 -1.587513 2 O s 126 -1.488506 5 O s
184 -1.444163 7 N s 28 1.079703 1 C dyz
109 -1.083303 4 C dyz 115 1.074641 4 C dyz
Vector 164 Occ=0.000000D+00 E= 3.529022D+00
MO Center= -2.3D-01, 3.7D-01, -5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.768662 3 N s 112 -2.483867 4 C dxy
69 2.469913 3 N px 97 -2.311686 4 C s
99 2.216763 4 C py 98 1.972775 4 C px
94 1.930434 4 C px 70 1.653663 3 N py
72 1.658887 3 N s 27 -1.520771 1 C dyy
Vector 165 Occ=0.000000D+00 E= 3.555886D+00
MO Center= 3.8D-02, -2.7D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.882874 1 C s 72 -3.101811 3 N s
68 -2.961273 3 N s 69 -2.738859 3 N px
155 -2.645333 6 N s 159 2.624150 6 N s
70 2.158168 3 N py 215 -2.168133 9 H s
126 2.128298 5 O s 25 -1.836059 1 C dxy
Vector 166 Occ=0.000000D+00 E= 3.578008D+00
MO Center= -2.3D-01, 2.4D-01, -2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.527710 4 C s 155 -3.718137 6 N s
99 -2.852917 4 C py 39 -2.612428 2 O s
72 -2.554411 3 N s 70 -2.396314 3 N py
10 -2.377360 1 C s 126 2.217293 5 O s
215 -2.226103 9 H s 188 1.976200 7 N s
Vector 167 Occ=0.000000D+00 E= 3.648986D+00
MO Center= 1.2D-01, -3.0D-01, 3.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.345927 2 O s 184 -3.622890 7 N s
10 -2.327880 1 C s 155 2.205976 6 N s
11 2.131432 1 C px 7 1.914911 1 C px
185 1.803568 7 N px 25 -1.592167 1 C dxy
41 1.542548 2 O py 8 1.481714 1 C py
Vector 168 Occ=0.000000D+00 E= 3.678417D+00
MO Center= -2.2D-01, -7.2D-02, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.588697 1 C s 126 -4.411489 5 O s
184 -4.299814 7 N s 188 -3.444442 7 N s
159 3.096795 6 N s 215 -2.476583 9 H s
155 2.354702 6 N s 39 2.127679 2 O s
95 2.129379 4 C py 14 2.002673 1 C s
Vector 169 Occ=0.000000D+00 E= 3.712519D+00
MO Center= 3.5D-01, 4.5D-02, 6.7D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.963694 7 N s 39 -3.206245 2 O s
155 -2.633947 6 N s 156 1.851075 6 N px
97 1.696952 4 C s 159 -1.655165 6 N s
185 -1.639345 7 N px 11 -1.614533 1 C px
25 1.541021 1 C dxy 8 -1.484499 1 C py
Vector 170 Occ=0.000000D+00 E= 3.765411D+00
MO Center= -2.7D-01, 2.8D-01, -6.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.730419 3 N s 126 -2.678349 5 O s
99 2.461257 4 C py 97 -2.407477 4 C s
10 -1.985719 1 C s 155 1.870124 6 N s
69 1.610223 3 N px 156 -1.409707 6 N px
95 1.380808 4 C py 128 1.386153 5 O py
Vector 171 Occ=0.000000D+00 E= 3.804238D+00
MO Center= -4.7D-01, -2.2D+00, 3.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.283800 6 N s 188 -2.412364 7 N s
10 2.263536 1 C s 12 1.865821 1 C py
184 -1.547081 7 N s 25 -1.492167 1 C dxy
190 -1.393344 7 N py 39 1.342609 2 O s
126 -1.247964 5 O s 16 1.088747 1 C py
Vector 172 Occ=0.000000D+00 E= 3.854447D+00
MO Center= -3.1D-01, 1.7D-01, -5.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.406250 3 N s 97 -3.901577 4 C s
99 3.738680 4 C py 69 3.625728 3 N px
155 3.397392 6 N s 72 3.078147 3 N s
10 -2.949873 1 C s 126 -2.923756 5 O s
12 -2.245336 1 C py 156 -1.883077 6 N px
Vector 173 Occ=0.000000D+00 E= 3.904377D+00
MO Center= 4.4D-01, 4.3D-01, 2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.194636 7 N s 97 2.818231 4 C s
188 2.258640 7 N s 39 -2.150062 2 O s
10 -2.030020 1 C s 12 -1.770078 1 C py
111 -1.738769 4 C dxx 226 -1.604245 10 H s
93 -1.573318 4 C s 112 -1.493867 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.972657D+00
MO Center= 9.2D-01, -1.1D-01, 9.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.437870 7 N s 97 1.571572 4 C s
159 -1.375627 6 N s 126 1.258116 5 O s
156 1.239057 6 N px 155 -1.176503 6 N s
99 -1.137484 4 C py 183 -1.136398 7 N pz
157 1.124462 6 N py 225 -1.072441 10 H s
Vector 175 Occ=0.000000D+00 E= 4.013339D+00
MO Center= -4.5D-01, -2.0D+00, 3.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.663215 3 N s 184 -2.520455 7 N s
11 1.449383 1 C px 155 1.153586 6 N s
41 1.027799 2 O py 156 -0.957456 6 N px
188 -0.935981 7 N s 25 -0.888878 1 C dxy
12 -0.843837 1 C py 209 0.826127 8 H py
Vector 176 Occ=0.000000D+00 E= 4.052430D+00
MO Center= -1.6D-01, 1.0D-01, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.213553 3 N s 216 1.747118 9 H s
25 1.627279 1 C dxy 39 -1.551114 2 O s
70 -1.468064 3 N py 73 1.471460 3 N px
12 -1.423398 1 C py 69 1.312554 3 N px
226 -1.313843 10 H s 11 1.293711 1 C px
Vector 177 Occ=0.000000D+00 E= 4.077517D+00
MO Center= -5.8D-01, -1.5D-01, -2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.935110 1 C s 25 1.678282 1 C dxy
67 -1.096458 3 N pz 68 -1.075390 3 N s
69 -1.039326 3 N px 71 0.998810 3 N pz
72 -0.974635 3 N s 215 -0.910047 9 H s
157 0.892246 6 N py 63 0.830631 3 N pz
Vector 178 Occ=0.000000D+00 E= 4.104622D+00
MO Center= 5.7D-01, -2.5D-03, 7.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.576082 3 N s 155 2.374636 6 N s
99 2.115947 4 C py 126 -1.845693 5 O s
156 -1.706345 6 N px 97 -1.648906 4 C s
12 -1.503108 1 C py 98 -1.377122 4 C px
69 1.321607 3 N px 158 -1.180600 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.119188D+00
MO Center= 4.1D-01, 3.9D-01, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.370105 6 N py 70 -1.945754 3 N py
159 1.945273 6 N s 98 -1.913073 4 C px
25 1.753515 1 C dxy 12 -1.687041 1 C py
184 1.672297 7 N s 39 -1.661661 2 O s
186 1.364449 7 N py 68 1.353098 3 N s
Vector 180 Occ=0.000000D+00 E= 4.194827D+00
MO Center= -1.8D-01, -2.5D-01, 4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.498604 7 N s 72 -2.237128 3 N s
25 -1.848962 1 C dxy 27 -1.833118 1 C dyy
111 -1.678493 4 C dxx 93 -1.668173 4 C s
155 1.592799 6 N s 159 -1.582357 6 N s
101 1.331720 4 C s 97 1.288629 4 C s
Vector 181 Occ=0.000000D+00 E= 4.223962D+00
MO Center= 6.8D-02, -7.3D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.555265 3 N s 155 4.368370 6 N s
99 3.495068 4 C py 69 2.685845 3 N px
114 -2.327666 4 C dyy 156 -2.309375 6 N px
97 -2.192678 4 C s 95 1.729701 4 C py
126 -1.352806 5 O s 130 -1.347741 5 O s
Vector 182 Occ=0.000000D+00 E= 4.267714D+00
MO Center= -7.1D-01, -6.4D-01, 1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.390124 1 C s 70 2.261641 3 N py
39 -1.567689 2 O s 11 -1.463985 1 C px
157 -1.396098 6 N py 72 -1.343426 3 N s
83 1.308315 3 N dxy 69 -1.294448 3 N px
98 1.096512 4 C px 14 1.075525 1 C s
Vector 183 Occ=0.000000D+00 E= 4.313630D+00
MO Center= 3.8D-01, 4.7D-01, 5.8D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.094578 4 C s 68 -4.526691 3 N s
69 -3.194393 3 N px 156 2.913371 6 N px
114 2.482068 4 C dyy 99 -2.409344 4 C py
155 -2.249508 6 N s 10 1.872010 1 C s
12 1.544536 1 C py 184 -1.495682 7 N s
Vector 184 Occ=0.000000D+00 E= 4.876447D+00
MO Center= 1.3D-01, -7.3D-02, 3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.284546 3 N dyz 196 0.950267 7 N dyz
167 0.863125 6 N dyz 86 -0.850073 3 N dyz
202 -0.799469 7 N dyz 173 -0.780601 6 N dyz
194 0.701732 7 N dxz 70 0.607044 3 N py
184 0.555916 7 N s 200 -0.468673 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.900904D+00
MO Center= 7.5D-01, -4.7D-01, 1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.708582 7 N s 6 -2.964373 1 C s
24 -2.416228 1 C dxx 27 -1.996122 1 C dyy
185 -1.894344 7 N px 181 -1.848068 7 N px
7 -1.708558 1 C px 198 1.581325 7 N dxx
11 -1.458305 1 C px 97 1.411102 4 C s
Vector 186 Occ=0.000000D+00 E= 4.912340D+00
MO Center= 1.0D+00, 9.0D-02, 9.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.242369 1 C s 184 -1.182265 7 N s
165 -1.121676 6 N dxz 167 1.049083 6 N dyz
24 0.976850 1 C dxx 185 0.903522 7 N px
171 0.873740 6 N dxz 27 0.831589 1 C dyy
194 -0.818113 7 N dxz 181 0.741246 7 N px
Vector 187 Occ=0.000000D+00 E= 4.954416D+00
MO Center= 5.7D-01, -5.3D-01, 7.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.512970 7 N dyz 10 1.375580 1 C s
184 -1.204628 7 N s 202 -1.194412 7 N dyz
97 -1.119069 4 C s 93 0.816837 4 C s
194 -0.763558 7 N dxz 83 -0.690176 3 N dxy
80 -0.664405 3 N dyz 155 0.648716 6 N s
Vector 188 Occ=0.000000D+00 E= 4.963671D+00
MO Center= 2.1D-01, -1.7D-01, 2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.510793 1 C s 184 -2.408095 7 N s
97 -2.349170 4 C s 155 2.155279 6 N s
93 1.447805 4 C s 66 -1.268999 3 N py
6 -1.192010 1 C s 95 -1.139756 4 C py
83 -1.087044 3 N dxy 186 -1.054171 7 N py
Vector 189 Occ=0.000000D+00 E= 5.012816D+00
MO Center= 3.1D-01, 3.9D-01, 2.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.605376 6 N s 97 -1.492546 4 C s
184 -1.483738 7 N s 68 1.364034 3 N s
167 -1.224900 6 N dyz 159 -1.217235 6 N s
157 -1.049973 6 N py 80 1.044116 3 N dyz
173 1.035148 6 N dyz 86 -0.969055 3 N dyz
Vector 190 Occ=0.000000D+00 E= 5.044958D+00
MO Center= -6.5D-01, 5.9D-02, -5.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.751494 3 N s 78 1.484741 3 N dxz
84 -1.399656 3 N dxz 69 1.368231 3 N px
188 1.338779 7 N s 159 -1.144837 6 N s
12 -1.099654 1 C py 184 1.023877 7 N s
114 -0.731262 4 C dyy 155 0.734678 6 N s
Vector 191 Occ=0.000000D+00 E= 5.080940D+00
MO Center= 3.4D-01, 1.9D-01, 3.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.763721 3 N s 184 2.183685 7 N s
97 -1.936166 4 C s 157 1.561639 6 N py
188 -1.315481 7 N s 10 -1.304443 1 C s
159 1.209993 6 N s 225 -1.139217 10 H s
186 1.053210 7 N py 171 -0.866786 6 N dxz
Vector 192 Occ=0.000000D+00 E= 5.095342D+00
MO Center= 3.3D-01, 8.6D-02, 4.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.216101 7 N s 68 2.172053 3 N s
10 -1.849368 1 C s 188 -1.698173 7 N s
97 -1.630259 4 C s 157 1.608780 6 N py
159 1.454401 6 N s 186 1.427707 7 N py
155 -1.127302 6 N s 126 1.109793 5 O s
Vector 193 Occ=0.000000D+00 E= 5.115505D+00
MO Center= -2.1D-02, 4.3D-01, -8.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.276276 6 N s 10 2.200630 1 C s
184 -1.958956 7 N s 215 1.741299 9 H s
188 -1.413472 7 N s 159 1.332482 6 N s
65 1.251716 3 N px 25 1.117418 1 C dxy
97 1.109202 4 C s 185 1.053586 7 N px
Vector 194 Occ=0.000000D+00 E= 5.124889D+00
MO Center= -6.1D-01, -1.2D+00, -3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.734152 3 N s 97 -1.786900 4 C s
155 1.189525 6 N s 11 1.154121 1 C px
12 -1.145011 1 C py 38 -0.905856 2 O pz
99 0.875859 4 C py 69 0.869746 3 N px
170 -0.872637 6 N dxy 72 0.814707 3 N s
Vector 195 Occ=0.000000D+00 E= 5.143694D+00
MO Center= 5.7D-01, 3.1D-01, 6.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.406756 3 N s 155 -2.238922 6 N s
170 1.987196 6 N dxy 157 -1.790932 6 N py
98 1.587041 4 C px 126 -1.474763 5 O s
14 1.276106 1 C s 156 1.229387 6 N px
101 -1.223238 4 C s 93 1.203611 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206991D+00
MO Center= -2.9D-01, 2.0D+00, -8.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.435235 5 O pz 68 -1.185104 3 N s
121 -1.160891 5 O pz 97 1.024907 4 C s
184 -0.994119 7 N s 129 -0.846420 5 O pz
10 0.557270 1 C s 171 0.507912 6 N dxz
133 0.490994 5 O pz 39 -0.462412 2 O s
Vector 197 Occ=0.000000D+00 E= 5.243007D+00
MO Center= -1.2D-01, 1.5D-01, -4.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.614041 7 N s 83 -2.444643 3 N dxy
99 -1.945842 4 C py 126 1.883459 5 O s
170 -1.833307 6 N dxy 12 -1.803964 1 C py
199 -1.590234 7 N dxy 155 -1.548996 6 N s
77 1.353831 3 N dxy 157 1.332058 6 N py
Vector 198 Occ=0.000000D+00 E= 5.277801D+00
MO Center= 7.4D-01, -1.7D-01, 8.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.190575 6 N s 184 -5.776047 7 N s
159 -2.609792 6 N s 186 -2.616333 7 N py
39 1.995183 2 O s 12 1.879866 1 C py
188 1.797088 7 N s 199 1.606666 7 N dxy
190 1.371228 7 N py 193 -1.306859 7 N dxy
Vector 199 Occ=0.000000D+00 E= 5.309703D+00
MO Center= 8.5D-01, 1.1D-01, 9.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.258863 6 N s 101 2.011655 4 C s
99 1.973947 4 C py 14 -1.636610 1 C s
188 1.615506 7 N s 170 -1.338992 6 N dxy
97 1.311999 4 C s 93 -1.297576 4 C s
11 -1.288869 1 C px 130 -1.272911 5 O s
Vector 200 Occ=0.000000D+00 E= 5.329795D+00
MO Center= -6.5D-01, -2.6D-01, -4.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.947273 7 N s 159 -2.742852 6 N s
188 2.545311 7 N s 68 2.525019 3 N s
101 1.859623 4 C s 83 1.849465 3 N dxy
97 1.648256 4 C s 11 -1.586104 1 C px
185 -1.527376 7 N px 93 -1.509046 4 C s
Vector 201 Occ=0.000000D+00 E= 5.388059D+00
MO Center= -2.6D-01, 1.1D+00, -5.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.176931 7 N s 10 2.135358 1 C s
159 1.565217 6 N s 14 1.431986 1 C s
6 -1.172086 1 C s 11 1.172019 1 C px
70 -1.140124 3 N py 216 -1.117848 9 H s
98 -1.091652 4 C px 101 -1.082448 4 C s
Vector 202 Occ=0.000000D+00 E= 5.598065D+00
MO Center= 8.0D-01, -3.9D-01, 1.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.368546 7 N s 155 -3.546661 6 N s
159 3.071716 6 N s 188 -2.856009 7 N s
25 2.696880 1 C dxy 97 -1.991779 4 C s
101 -1.955645 4 C s 180 -1.946386 7 N s
225 1.571576 10 H s 199 1.489772 7 N dxy
Vector 203 Occ=0.000000D+00 E= 5.727319D+00
MO Center= -6.2D-02, 1.7D-01, -3.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.626745 6 N s 184 -2.324170 7 N s
215 -2.298083 9 H s 112 2.143788 4 C dxy
72 -2.104056 3 N s 225 1.794749 10 H s
65 -1.706443 3 N px 152 -1.623639 6 N px
156 -1.414311 6 N px 10 1.398387 1 C s
Vector 204 Occ=0.000000D+00 E= 5.774951D+00
MO Center= -2.0D-01, -6.8D-01, 3.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.542064 7 N s 112 -2.271930 4 C dxy
25 -1.658834 1 C dxy 68 1.517592 3 N s
83 1.391670 3 N dxy 94 1.359060 4 C px
98 1.291204 4 C px 66 1.202168 3 N py
159 -1.162225 6 N s 12 -1.154462 1 C py
Vector 205 Occ=0.000000D+00 E= 5.799636D+00
MO Center= 2.2D-01, 9.3D-02, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.624360 4 C dyy 97 1.559360 4 C s
12 1.286460 1 C py 82 1.182922 3 N dxx
226 -1.016203 10 H s 215 -0.962145 9 H s
170 0.927006 6 N dxy 126 0.876252 5 O s
153 -0.872641 6 N py 160 0.851769 6 N px
Vector 206 Occ=0.000000D+00 E= 5.957453D+00
MO Center= -9.0D-02, -7.2D-01, 3.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.362593 6 N s 27 -2.047097 1 C dyy
7 1.760151 1 C px 68 1.571043 3 N s
11 1.562461 1 C px 188 -1.420455 7 N s
112 1.370024 4 C dxy 181 1.356168 7 N px
184 -1.340722 7 N s 69 1.284280 3 N px
Vector 207 Occ=0.000000D+00 E= 6.002030D+00
MO Center= -7.1D-02, 3.2D-01, 1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.685126 3 N s 215 -3.316486 9 H s
225 3.018139 10 H s 155 -2.402983 6 N s
82 2.116876 3 N dxx 170 -1.913353 6 N dxy
159 1.744309 6 N s 156 -1.698074 6 N px
184 -1.502839 7 N s 221 -1.484411 9 H px
Vector 208 Occ=0.000000D+00 E= 6.278827D+00
MO Center= -5.6D-01, -1.4D+00, -1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.973158 1 C dxy 37 -1.968495 2 O py
8 -1.526540 1 C py 155 -1.450925 6 N s
27 1.423041 1 C dyy 93 1.177568 4 C s
7 -1.121987 1 C px 33 1.107019 2 O py
68 -1.041971 3 N s 114 1.036263 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.564941D+00
MO Center= -3.1D-01, 1.7D+00, -9.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.230539 4 C dyy 95 2.812823 4 C py
124 2.325770 5 O py 93 1.898856 4 C s
143 -1.642908 5 O dyy 25 -1.565180 1 C dxy
112 -1.480380 4 C dxy 126 -1.400308 5 O s
155 -1.384396 6 N s 128 1.334637 5 O py
Vector 210 Occ=0.000000D+00 E= 6.846535D+00
MO Center= -3.6D-01, 2.4D+00, -1.1D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.887778 5 O dxz 142 -0.986093 5 O dxz
113 0.508232 4 C dxz 138 0.402180 5 O dyz
86 0.230525 3 N dyz 159 -0.221651 6 N s
144 -0.211665 5 O dyz 139 0.179013 5 O dzz
134 -0.177064 5 O dxx 173 -0.169449 6 N dyz
Vector 211 Occ=0.000000D+00 E= 6.902662D+00
MO Center= -3.9D-01, 2.2D+00, -1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.112066 4 C dyy 134 -0.917261 5 O dxx
139 0.882630 5 O dzz 126 -0.806517 5 O s
112 -0.724007 4 C dxy 95 0.713188 4 C py
99 0.613673 4 C py 145 -0.604561 5 O dzz
111 -0.587272 4 C dxx 188 -0.567441 7 N s
Vector 212 Occ=0.000000D+00 E= 6.916545D+00
MO Center= -8.1D-01, -2.0D+00, -5.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.232508 1 C dxy 52 0.936981 2 O dzz
11 -0.871523 1 C px 48 0.818813 2 O dxy
47 -0.793482 2 O dxx 184 0.764438 7 N s
54 -0.719898 2 O dxy 58 -0.646137 2 O dzz
24 -0.591366 1 C dxx 39 -0.576199 2 O s
Vector 213 Occ=0.000000D+00 E= 6.982217D+00
MO Center= -8.3D-01, -2.1D+00, -6.2D-02, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.365862 2 O dyz 49 1.316294 2 O dxz
68 -0.960535 3 N s 57 -0.954840 2 O dyz
55 -0.946201 2 O dxz 39 -0.710434 2 O s
25 0.622651 1 C dxy 28 -0.615449 1 C dyz
42 -0.576838 2 O pz 114 -0.522297 4 C dyy
Vector 214 Occ=0.000000D+00 E= 7.094254D+00
MO Center= -3.8D-01, 2.3D+00, -9.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.934042 5 O dyz 144 -1.444079 5 O dyz
115 -1.096491 4 C dyz 184 0.694464 7 N s
114 0.570079 4 C dyy 129 0.534699 5 O pz
136 -0.413538 5 O dxz 155 -0.380939 6 N s
84 -0.334661 3 N dxz 142 0.309168 5 O dxz
Vector 215 Occ=0.000000D+00 E= 7.128859D+00
MO Center= -8.2D-01, -2.0D+00, -5.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.162728 2 O s 27 -1.647775 1 C dyy
40 1.452588 2 O px 205 -1.390315 8 H s
49 -1.369568 2 O dxz 55 1.037399 2 O dxz
184 0.899375 7 N s 54 0.853046 2 O dxy
25 0.828034 1 C dxy 48 -0.820817 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.291026D+00
MO Center= -6.7D-01, -6.3D-01, -7.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.853364 2 O s 126 2.671682 5 O s
159 -1.653003 6 N s 41 1.523491 2 O py
24 -1.453823 1 C dxx 6 -1.343165 1 C s
128 -1.326018 5 O py 114 -1.247460 4 C dyy
111 -1.142852 4 C dxx 12 1.067695 1 C py
Vector 217 Occ=0.000000D+00 E= 7.299510D+00
MO Center= -3.6D-01, 2.3D+00, -1.1D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.590374 4 C dxy 135 -1.831646 5 O dxy
141 1.720630 5 O dxy 127 -0.983084 5 O px
184 -0.848535 7 N s 159 0.781765 6 N s
39 -0.747702 2 O s 64 -0.598528 3 N s
151 0.593996 6 N s 156 -0.560439 6 N px
Vector 218 Occ=0.000000D+00 E= 7.358693D+00
MO Center= -5.4D-01, 6.5D-01, -7.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.990144 5 O s 39 -5.126120 2 O s
114 -2.785719 4 C dyy 99 -2.675794 4 C py
128 -2.640377 5 O py 12 -2.605146 1 C py
184 2.097407 7 N s 93 -1.558595 4 C s
159 -1.417882 6 N s 111 -1.397712 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.423554D+00
MO Center= -8.3D-01, -1.9D+00, -5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.231783 2 O py 126 -2.039177 5 O s
188 -1.976847 7 N s 101 -1.795965 4 C s
54 1.737792 2 O dxy 14 1.692248 1 C s
205 1.667025 8 H s 27 -1.612809 1 C dyy
48 -1.543477 2 O dxy 12 1.522311 1 C py
Vector 220 Occ=0.000000D+00 E= 8.788119D+00
MO Center= -2.3D-01, -7.7D-01, 2.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.052385 1 C s 6 5.508403 1 C s
97 3.702752 4 C s 18 -3.058813 1 C dxx
23 -3.056911 1 C dzz 21 -3.024202 1 C dyy
24 -2.956954 1 C dxx 27 -2.923278 1 C dyy
29 -2.871027 1 C dzz 93 1.886354 4 C s
Vector 221 Occ=0.000000D+00 E= 8.861765D+00
MO Center= -1.3D-01, 1.1D+00, -7.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.700953 4 C s 93 5.478330 4 C s
159 -3.579581 6 N s 114 -3.151065 4 C dyy
188 3.075611 7 N s 108 -3.031309 4 C dyy
110 -3.001691 4 C dzz 105 -2.971895 4 C dxx
116 -2.786481 4 C dzz 111 -2.747288 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272693D+01
MO Center= 1.0D+00, -2.1D-01, 1.2D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.094159 7 N s 155 -5.803822 6 N s
188 -5.025950 7 N s 180 4.966017 7 N s
159 4.473762 6 N s 151 -3.855232 6 N s
14 2.753266 1 C s 197 -2.515699 7 N dzz
192 -2.501610 7 N dxx 101 -2.473115 4 C s
Vector 223 Occ=0.000000D+00 E= 1.280663D+01
MO Center= -9.7D-01, 1.6D-01, -7.6D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.445141 3 N s 64 6.517331 3 N s
81 -3.279339 3 N dzz 79 -3.238047 3 N dyy
76 -3.212151 3 N dxx 82 -2.990812 3 N dxx
85 -2.907375 3 N dyy 87 -2.790544 3 N dzz
72 -1.928155 3 N s 60 -1.888567 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287772D+01
MO Center= 1.0D+00, 4.4D-02, 1.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.277888 6 N s 155 5.116262 6 N s
180 4.607346 7 N s 184 4.060495 7 N s
166 -2.559082 6 N dyy 168 -2.514309 6 N dzz
163 -2.472806 6 N dxx 172 -2.165772 6 N dyy
195 -2.137131 7 N dyy 169 -2.100781 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767815D+01
MO Center= -7.7D-01, -1.4D+00, -7.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.005258 2 O s 39 5.977775 2 O s
122 3.219799 5 O s 47 -3.044229 2 O dxx
50 -3.032748 2 O dyy 52 -3.038951 2 O dzz
56 -2.568658 2 O dyy 53 -2.546101 2 O dxx
58 -2.550420 2 O dzz 126 2.534081 5 O s
Vector 226 Occ=0.000000D+00 E= 1.775281D+01
MO Center= -4.5D-01, 1.7D+00, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.396333 5 O s 122 6.825067 5 O s
39 -3.453451 2 O s 35 -3.055952 2 O s
137 -3.048332 5 O dyy 134 -3.029624 5 O dxx
139 -3.036171 5 O dzz 140 -2.670222 5 O dxx
145 -2.657239 5 O dzz 143 -2.536040 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.574872D+01
MO Center= -1.1D-01, 1.1D+00, -7.5D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.070255 4 C s 93 5.137108 4 C s
89 -4.500265 4 C s 159 -3.961745 6 N s
111 -3.309626 4 C dxx 116 -3.301728 4 C dzz
114 -3.217782 4 C dyy 188 3.175014 7 N s
110 -2.835754 4 C dzz 105 -2.741925 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.584169D+01
MO Center= -2.4D-01, -9.0D-01, 2.9D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.627107 1 C s 6 5.234153 1 C s
2 -4.513063 1 C s 97 3.607219 4 C s
29 -3.325918 1 C dzz 27 -3.244134 1 C dyy
24 -3.137488 1 C dxx 188 -2.889399 7 N s
23 -2.846399 1 C dzz 18 -2.726360 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.022699D+01
MO Center= 7.0D-01, -3.1D-01, 8.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.925249 7 N s 180 4.153163 7 N s
176 -3.457024 7 N s 188 -3.396096 7 N s
68 3.200613 3 N s 155 3.028612 6 N s
151 2.682311 6 N s 147 -2.133157 6 N s
201 -2.143400 7 N dyy 203 -2.093514 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.113954D+01
MO Center= 6.4D-01, -2.7D-02, 8.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.894606 7 N s 155 6.403341 6 N s
188 5.312881 7 N s 159 -4.642218 6 N s
68 4.349311 3 N s 180 -2.997799 7 N s
147 -2.881225 6 N s 151 2.820005 6 N s
176 2.804914 7 N s 101 2.760064 4 C s
Vector 231 Occ=0.000000D+00 E= 5.128746D+01
MO Center= -2.4D-01, 3.3D-01, -2.1D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.395050 3 N s 155 -5.178645 6 N s
159 4.033278 6 N s 64 3.929508 3 N s
60 -3.612181 3 N s 151 -2.913260 6 N s
147 2.714529 6 N s 82 -2.693032 3 N dxx
72 -2.655989 3 N s 85 -2.515952 3 N dyy
Vector 232 Occ=0.000000D+00 E= 6.702673D+01
MO Center= -4.6D-01, 1.6D+00, -1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.561102 5 O s 122 4.599183 5 O s
118 -3.900095 5 O s 117 2.442119 5 O s
35 2.358621 2 O s 39 2.324284 2 O s
140 -2.294244 5 O dxx 145 -2.288366 5 O dzz
143 -2.230801 5 O dyy 134 -2.100217 5 O dxx
Vector 233 Occ=0.000000D+00 E= 6.737966D+01
MO Center= -7.7D-01, -1.3D+00, -7.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.446806 2 O s 35 4.646818 2 O s
126 -4.089350 5 O s 31 -3.932247 2 O s
184 -2.882504 7 N s 30 2.449152 2 O s
43 -2.447559 2 O s 56 -2.350728 2 O dyy
53 -2.337487 2 O dxx 58 -2.338483 2 O dzz
center of mass
--------------
x = -0.16335448 y = 0.10553492 z = -0.01483524
moments of inertia (a.u.)
------------------
803.216388128200 -58.225124661660 -22.826209888220
-58.225124661660 240.665075405593 20.871107180056
-22.826209888220 20.871107180056 1035.433548073595
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.136913 4.262781 4.262781 -8.662476
1 0 1 0 -1.335774 -2.626447 -2.626447 3.917120
1 0 0 1 0.251821 0.345806 0.345806 -0.439791
2 2 0 0 -25.628063 -79.683553 -79.683553 133.739042
2 1 1 0 3.416280 -15.003459 -15.003459 33.423197
2 1 0 1 0.172648 -6.177838 -6.177838 12.528324
2 0 2 0 -33.676716 -224.909103 -224.909103 416.141490
2 0 1 1 -2.032180 5.534819 5.534819 -13.101818
2 0 0 2 -29.467987 -16.140495 -16.140495 2.813003
Line search:
step= 1.00 grad=-5.8D-04 hess=-7.3D-06 energy= -392.704450 mode=negative
new step= 2.00 predicted energy= -392.705051
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 C 6.0000 -0.26091923 -0.99843114 0.05453360
2 O 8.0000 -0.86052380 -2.16255254 -0.03018988
3 N 7.0000 -0.99790533 0.16494609 -0.07805910
4 C 6.0000 -0.11012084 1.24788254 -0.08983711
5 O 8.0000 -0.36085138 2.43764946 -0.12815136
6 N 7.0000 1.09125604 0.60871957 0.12076847
7 N 7.0000 0.99262700 -0.76903070 0.13626996
8 H 1.0000 -0.41123596 -2.81581936 0.48769687
9 H 1.0000 -1.97536941 0.23283797 -0.30478050
10 H 1.0000 1.99204884 1.05404623 0.09939785
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.4439126762
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.0517014945 4.1592742139 0.1069937128
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1180.2
Time prior to 1st pass: 1180.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7029141299 -6.95D+02 4.81D-04 1.11D-02 1187.1
d= 0,ls=0.0,diis 2 -392.7044540921 -1.54D-03 9.65D-05 3.01D-04 1194.4
d= 0,ls=0.0,diis 3 -392.7045162011 -6.21D-05 2.63D-05 1.06D-04 1201.1
d= 0,ls=0.0,diis 4 -392.7045258650 -9.66D-06 1.33D-05 1.37D-05 1207.8
d= 0,ls=0.0,diis 5 -392.7045275205 -1.66D-06 4.07D-06 1.44D-06 1214.7
d= 0,ls=0.0,diis 6 -392.7045276567 -1.36D-07 1.77D-06 2.38D-07 1221.4
Total DFT energy = -392.704527656704
One electron energy = -1134.007373973545
Coulomb energy = 488.682401596651
Exchange-Corr. energy = -49.823467956045
Nuclear repulsion energy = 302.443912676235
Numeric. integr. density = 51.999992353766
Total iterative time = 41.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970356D+01
MO Center= -8.6D-01, -2.2D+00, -3.0D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553989 2 O s 31 0.464370 2 O s
39 0.025316 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960183D+01
MO Center= -3.6D-01, 2.4D+00, -1.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464479 5 O s
126 0.028127 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482408D+01
MO Center= 1.1D+00, 6.1D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560330 6 N s 147 0.458896 6 N s
155 0.038465 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481825D+01
MO Center= -1.0D+00, 1.6D-01, -7.8D-02, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560315 3 N s 60 0.458916 3 N s
68 0.036532 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479280D+01
MO Center= 9.9D-01, -7.7D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560339 7 N s 176 0.458857 7 N s
184 0.041267 7 N s 188 -0.028864 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069411D+01
MO Center= -2.6D-01, -1.0D+00, 5.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566473 1 C s 2 0.453294 1 C s
10 0.068901 1 C s 6 0.027750 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069108D+01
MO Center= -1.1D-01, 1.2D+00, -9.0D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566526 4 C s 89 0.453297 4 C s
97 0.067064 4 C s 93 0.026886 4 C s
Vector 8 Occ=2.000000D+00 E=-1.267001D+00
MO Center= -5.0D-01, -1.6D+00, 4.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.432197 2 O s 39 0.269342 2 O s
6 0.205729 1 C s 31 -0.148012 2 O s
64 0.129038 3 N s 180 0.128781 7 N s
151 0.103734 6 N s 30 -0.095307 2 O s
10 0.094476 1 C s 2 -0.087315 1 C s
Vector 9 Occ=2.000000D+00 E=-1.208613D+00
MO Center= -1.6D-03, 2.2D-01, 8.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.250780 6 N s 35 0.235539 2 O s
93 -0.212209 4 C s 122 -0.207792 5 O s
64 -0.178895 3 N s 39 0.172833 2 O s
180 -0.162217 7 N s 126 -0.151784 5 O s
89 0.088527 4 C s 97 -0.087367 4 C s
Vector 10 Occ=2.000000D+00 E=-1.143244D+00
MO Center= -4.4D-02, 1.3D+00, -5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.407869 5 O s 126 0.274199 5 O s
180 -0.198508 7 N s 151 -0.151487 6 N s
118 -0.140440 5 O s 93 0.129105 4 C s
95 0.111690 4 C py 35 0.103941 2 O s
91 0.094179 4 C py 124 -0.091312 5 O py
Vector 11 Occ=2.000000D+00 E=-1.043154D+00
MO Center= -3.5D-01, 1.4D-01, -3.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424556 3 N s 151 -0.227222 6 N s
68 0.184721 3 N s 180 -0.168982 7 N s
60 -0.145449 3 N s 155 -0.119727 6 N s
59 -0.093687 3 N s 184 -0.093667 7 N s
122 -0.082199 5 O s 147 0.080008 6 N s
Vector 12 Occ=2.000000D+00 E=-9.403734D-01
MO Center= 5.4D-01, -1.5D-03, 6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.305074 6 N s 180 -0.290104 7 N s
6 -0.221171 1 C s 155 0.145946 6 N s
122 -0.140562 5 O s 93 0.135303 4 C s
184 -0.121063 7 N s 35 0.108283 2 O s
147 -0.102602 6 N s 181 0.100934 7 N px
Vector 13 Occ=2.000000D+00 E=-7.778542D-01
MO Center= -3.1D-01, -7.7D-01, 3.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.216309 2 O py 6 0.172741 1 C s
93 -0.170333 4 C s 66 -0.150705 3 N py
33 0.146182 2 O py 7 -0.134414 1 C px
41 0.133739 2 O py 205 -0.123183 8 H s
151 0.112914 6 N s 152 0.111266 6 N px
Vector 14 Occ=2.000000D+00 E=-7.563071D-01
MO Center= -1.5D-01, 1.2D-02, -9.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.202796 1 C s 93 0.199780 4 C s
65 0.165411 3 N px 180 -0.158133 7 N s
152 -0.155726 6 N px 215 -0.149113 9 H s
64 -0.138883 3 N s 68 -0.123930 3 N s
37 0.115038 2 O py 61 0.114631 3 N px
Vector 15 Occ=2.000000D+00 E=-6.660768D-01
MO Center= -4.2D-01, -4.1D-01, -1.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.209852 1 C py 66 -0.191287 3 N py
93 -0.161672 4 C s 4 0.136686 1 C py
37 -0.127467 2 O py 62 -0.125695 3 N py
182 0.125749 7 N py 126 0.123293 5 O s
122 0.121732 5 O s 65 0.115463 3 N px
Vector 16 Occ=2.000000D+00 E=-6.408284D-01
MO Center= 8.7D-02, -5.1D-01, 5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.191679 6 N py 37 -0.151884 2 O py
182 -0.132727 7 N py 6 0.129451 1 C s
149 0.126101 6 N py 205 0.123370 8 H s
38 0.118440 2 O pz 39 -0.118693 2 O s
66 -0.113910 3 N py 181 -0.114148 7 N px
Vector 17 Occ=2.000000D+00 E=-5.969122D-01
MO Center= -2.0D-01, -1.0D-01, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.150073 4 C px 9 0.141779 1 C pz
67 0.137292 3 N pz 38 0.132865 2 O pz
152 0.125172 6 N px 215 -0.124801 9 H s
65 0.117048 3 N px 154 0.114169 6 N pz
42 0.109571 2 O pz 183 0.109511 7 N pz
Vector 18 Occ=2.000000D+00 E=-5.898659D-01
MO Center= 1.1D-01, 2.5D-01, -5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.208803 6 N px 65 0.190424 3 N px
225 0.165330 10 H s 148 0.139562 6 N px
94 -0.127322 4 C px 61 0.125918 3 N px
69 0.117930 3 N px 215 -0.114548 9 H s
9 -0.109511 1 C pz 224 0.109030 10 H s
Vector 19 Occ=2.000000D+00 E=-5.344582D-01
MO Center= -4.5D-01, -2.1D-01, -8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.203892 2 O px 39 -0.183508 2 O s
38 0.175433 2 O pz 124 0.169413 5 O py
126 0.161236 5 O s 40 0.155329 2 O px
122 0.142253 5 O s 32 0.139591 2 O px
42 0.133727 2 O pz 35 -0.126160 2 O s
Vector 20 Occ=2.000000D+00 E=-5.243614D-01
MO Center= -3.2D-01, 1.1D+00, -6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.255441 5 O s 124 0.243388 5 O py
122 0.187049 5 O s 38 -0.179438 2 O pz
120 0.172154 5 O py 93 -0.161935 4 C s
95 -0.153433 4 C py 128 0.151386 5 O py
42 -0.149509 2 O pz 96 0.128788 4 C pz
Vector 21 Occ=2.000000D+00 E=-4.903356D-01
MO Center= -5.3D-01, -8.5D-01, -7.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.303778 2 O px 40 0.257859 2 O px
32 0.205309 2 O px 39 -0.132734 2 O s
38 -0.114887 2 O pz 42 -0.115006 2 O pz
124 -0.114363 5 O py 9 -0.101668 1 C pz
125 0.097920 5 O pz 95 0.095945 4 C py
Vector 22 Occ=2.000000D+00 E=-4.317768D-01
MO Center= 2.9D-01, 3.3D-01, -1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.216338 5 O pz 183 -0.197325 7 N pz
129 0.184499 5 O pz 154 -0.161731 6 N pz
187 -0.159864 7 N pz 121 0.144952 5 O pz
158 -0.137036 6 N pz 96 0.134333 4 C pz
179 -0.127190 7 N pz 38 0.124495 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.222610D-01
MO Center= 6.7D-01, -1.3D-01, 1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.238342 7 N px 180 0.219393 7 N s
184 0.212919 7 N s 185 0.195213 7 N px
177 0.167800 7 N px 182 -0.150896 7 N py
123 0.149056 5 O px 6 -0.128881 1 C s
127 0.127276 5 O px 186 -0.126053 7 N py
Vector 24 Occ=2.000000D+00 E=-3.927482D-01
MO Center= -4.6D-01, 1.5D-01, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.319199 3 N pz 71 0.289216 3 N pz
63 0.205944 3 N pz 154 -0.187797 6 N pz
158 -0.171047 6 N pz 38 -0.140900 2 O pz
125 -0.132180 5 O pz 42 -0.131315 2 O pz
150 -0.120564 6 N pz 129 -0.114023 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.537979D-01
MO Center= -1.2D-01, 1.6D+00, -7.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.361877 5 O px 127 0.329435 5 O px
119 0.245726 5 O px 159 -0.174857 6 N s
184 -0.155688 7 N s 112 0.141180 4 C dxy
66 0.129089 3 N py 182 0.108227 7 N py
181 -0.095781 7 N px 152 0.093104 6 N px
Vector 26 Occ=2.000000D+00 E=-2.919413D-01
MO Center= 3.0D-01, 3.4D-01, 4.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.246370 6 N pz 154 0.236795 6 N pz
183 -0.222624 7 N pz 125 -0.220965 5 O pz
187 -0.217732 7 N pz 129 -0.205322 5 O pz
9 -0.170646 1 C pz 13 -0.161353 1 C pz
150 0.154748 6 N pz 121 -0.148522 5 O pz
Vector 27 Occ=0.000000D+00 E=-1.353894D-02
MO Center= -8.1D-01, -2.5D+00, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.762851 8 H s 101 1.707572 4 C s
188 1.554267 7 N s 16 -1.465515 1 C py
14 -1.318247 1 C s 72 1.091590 3 N s
217 -0.867613 9 H s 103 -0.575458 4 C py
159 -0.389736 6 N s 227 -0.330630 10 H s
Vector 28 Occ=0.000000D+00 E= 6.139126D-03
MO Center= 1.4D-01, -1.6D-01, -5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.469099 10 H s 207 1.435370 8 H s
217 -1.394536 9 H s 188 0.966086 7 N s
16 0.913564 1 C py 160 0.669750 6 N px
73 -0.531136 3 N px 161 0.511185 6 N py
226 -0.501361 10 H s 72 0.473689 3 N s
Vector 29 Occ=0.000000D+00 E= 1.217785D-02
MO Center= 2.7D-01, 4.6D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -2.172534 10 H s 217 2.161438 9 H s
188 1.894258 7 N s 160 1.517655 6 N px
14 -1.480835 1 C s 73 1.487802 3 N px
101 1.213968 4 C s 159 -1.217214 6 N s
16 -0.750780 1 C py 216 0.748837 9 H s
Vector 30 Occ=0.000000D+00 E= 4.085076D-02
MO Center= -2.9D-01, -5.1D-01, 3.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.676199 1 C py 17 1.470642 1 C pz
72 -1.386996 3 N s 14 1.362339 1 C s
97 1.180886 4 C s 104 0.885608 4 C pz
75 -0.825831 3 N pz 160 0.684240 6 N px
73 -0.574860 3 N px 43 0.527352 2 O s
Vector 31 Occ=0.000000D+00 E= 4.890538D-02
MO Center= 1.9D-02, -2.9D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.556399 1 C s 101 4.916806 4 C s
72 -2.907122 3 N s 188 -2.887334 7 N s
10 1.782529 1 C s 159 -1.526188 6 N s
97 1.501803 4 C s 217 -1.484843 9 H s
227 -1.358344 10 H s 73 -1.238246 3 N px
Vector 32 Occ=0.000000D+00 E= 5.928180D-02
MO Center= -9.1D-01, 8.9D-01, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.884600 4 C py 15 2.508932 1 C px
16 2.359370 1 C py 130 -2.246498 5 O s
188 -1.601712 7 N s 72 1.524102 3 N s
101 -1.449277 4 C s 159 1.442914 6 N s
43 1.368687 2 O s 207 1.338404 8 H s
Vector 33 Occ=0.000000D+00 E= 6.114115D-02
MO Center= 3.1D-01, -4.4D-01, 3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.049646 7 N s 15 -4.080654 1 C px
72 -2.398274 3 N s 16 2.233869 1 C py
159 -2.055484 6 N s 217 -1.704524 9 H s
101 1.555767 4 C s 102 1.497168 4 C px
130 -1.415739 5 O s 207 1.268988 8 H s
Vector 34 Occ=0.000000D+00 E= 6.782720D-02
MO Center= -1.1D-01, -5.7D-01, -3.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.967245 1 C s 72 -2.694420 3 N s
101 2.580825 4 C s 103 -1.652778 4 C py
159 -1.650311 6 N s 43 -1.509791 2 O s
207 -1.255867 8 H s 10 1.160684 1 C s
15 -0.930058 1 C px 102 0.877534 4 C px
Vector 35 Occ=0.000000D+00 E= 8.015711D-02
MO Center= -2.8D-01, 4.2D-01, 2.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.005495 1 C s 101 -3.677414 4 C s
16 2.494622 1 C py 104 -1.603945 4 C pz
17 1.533082 1 C pz 103 1.490526 4 C py
188 -1.406934 7 N s 72 -1.228804 3 N s
159 1.234691 6 N s 74 0.880141 3 N py
Vector 36 Occ=0.000000D+00 E= 8.716636D-02
MO Center= -1.8D-01, 8.1D-01, -5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.321518 1 C py 14 -2.083213 1 C s
104 -1.911958 4 C pz 43 1.852033 2 O s
72 -1.815454 3 N s 207 1.508502 8 H s
130 1.420818 5 O s 103 -1.328983 4 C py
188 1.316045 7 N s 101 -1.106005 4 C s
Vector 37 Occ=0.000000D+00 E= 9.886701D-02
MO Center= -1.4D-01, -3.9D-01, 3.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.576334 3 N s 188 -5.126877 7 N s
101 -4.155391 4 C s 16 -4.051402 1 C py
14 3.997507 1 C s 159 3.569775 6 N s
207 -3.270478 8 H s 103 3.143825 4 C py
102 3.029439 4 C px 43 -2.485704 2 O s
Vector 38 Occ=0.000000D+00 E= 1.092338D-01
MO Center= -2.1D-01, 9.0D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.330502 6 N s 14 7.885591 1 C s
101 -6.904984 4 C s 102 -6.617196 4 C px
72 -3.796988 3 N s 217 -3.345148 9 H s
227 3.093476 10 H s 103 2.591862 4 C py
15 -2.576233 1 C px 188 -2.124387 7 N s
Vector 39 Occ=0.000000D+00 E= 1.188664D-01
MO Center= 1.6D-01, -8.5D-01, 2.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.664884 4 C s 14 -17.310265 1 C s
188 14.372043 7 N s 159 -11.250665 6 N s
16 -10.907993 1 C py 103 -7.873979 4 C py
190 3.573749 7 N py 161 3.413435 6 N py
207 -3.243792 8 H s 43 -2.848200 2 O s
Vector 40 Occ=0.000000D+00 E= 1.355251D-01
MO Center= -1.4D-01, 7.4D-02, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.379405 4 C s 14 -3.672330 1 C s
73 -3.200622 3 N px 16 -1.884137 1 C py
160 -1.789879 6 N px 103 -1.662210 4 C py
10 1.493459 1 C s 217 -1.277644 9 H s
161 -1.223335 6 N py 216 -1.147768 9 H s
Vector 41 Occ=0.000000D+00 E= 1.418238D-01
MO Center= -2.3D+00, 2.0D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.386901 1 C s 159 8.263854 6 N s
101 -6.389741 4 C s 16 6.177553 1 C py
73 -5.655491 3 N px 188 -5.388758 7 N s
217 -4.554547 9 H s 72 -3.400925 3 N s
103 3.124644 4 C py 10 2.867886 1 C s
Vector 42 Occ=0.000000D+00 E= 1.460483D-01
MO Center= 1.2D+00, 6.3D-01, 6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.903689 1 C s 101 -6.835042 4 C s
188 5.843692 7 N s 159 -5.233427 6 N s
161 4.963671 6 N py 160 3.775628 6 N px
190 3.015997 7 N py 227 -2.685353 10 H s
103 2.214418 4 C py 74 2.150701 3 N py
Vector 43 Occ=0.000000D+00 E= 1.543717D-01
MO Center= 1.6D+00, 4.4D-01, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.809695 7 N s 101 -6.664166 4 C s
159 -6.499845 6 N s 160 -4.099636 6 N px
190 3.998971 7 N py 227 3.296239 10 H s
14 3.051966 1 C s 161 2.908399 6 N py
73 -2.823209 3 N px 74 1.975001 3 N py
Vector 44 Occ=0.000000D+00 E= 1.711497D-01
MO Center= -2.6D-01, -1.0D+00, -4.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.597145 4 C s 16 -10.564941 1 C py
14 -7.302555 1 C s 159 -7.310050 6 N s
188 5.716146 7 N s 103 -4.922549 4 C py
10 4.229223 1 C s 190 3.609563 7 N py
207 -3.408719 8 H s 160 -2.306457 6 N px
Vector 45 Occ=0.000000D+00 E= 1.874431D-01
MO Center= 2.0D-01, -7.8D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.090979 4 C s 14 -4.465231 1 C s
103 -2.606814 4 C py 188 -2.250028 7 N s
10 -2.209359 1 C s 190 -2.100053 7 N py
74 -2.004774 3 N py 102 -1.986144 4 C px
16 -1.935265 1 C py 72 -1.387719 3 N s
Vector 46 Occ=0.000000D+00 E= 1.900191D-01
MO Center= 5.1D-01, -4.0D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.934695 4 C s 159 -3.125912 6 N s
189 -2.918569 7 N px 188 2.903129 7 N s
101 2.537019 4 C s 15 2.476639 1 C px
10 -2.395970 1 C s 160 2.403813 6 N px
73 -2.014499 3 N px 206 -1.963990 8 H s
Vector 47 Occ=0.000000D+00 E= 2.042694D-01
MO Center= 5.8D-01, -7.9D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.510875 7 N pz 159 2.340089 6 N s
162 -2.248809 6 N pz 43 -1.829947 2 O s
189 -1.179102 7 N px 46 -1.143798 2 O pz
101 -0.806509 4 C s 12 -0.753493 1 C py
17 -0.744716 1 C pz 44 -0.724221 2 O px
Vector 48 Occ=0.000000D+00 E= 2.088971D-01
MO Center= -4.2D-01, 5.1D-03, 8.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.174946 4 C s 72 -9.530719 3 N s
159 -7.480071 6 N s 16 -5.588664 1 C py
97 3.998871 4 C s 103 -3.788851 4 C py
43 -2.549317 2 O s 190 2.519869 7 N py
10 2.205344 1 C s 188 2.120590 7 N s
Vector 49 Occ=0.000000D+00 E= 2.208338D-01
MO Center= -1.4D-01, -6.8D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.845583 1 C s 72 -6.444570 3 N s
16 5.260054 1 C py 188 -4.289198 7 N s
97 3.661452 4 C s 10 3.542937 1 C s
206 2.723637 8 H s 159 -2.604826 6 N s
184 1.761230 7 N s 17 -1.710493 1 C pz
Vector 50 Occ=0.000000D+00 E= 2.319828D-01
MO Center= -3.8D-01, -1.4D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.381604 1 C s 74 5.692655 3 N py
16 5.537643 1 C py 15 -3.873076 1 C px
101 -3.818704 4 C s 190 -3.559554 7 N py
160 3.188925 6 N px 102 2.929977 4 C px
72 -2.376951 3 N s 10 2.046975 1 C s
Vector 51 Occ=0.000000D+00 E= 2.409734D-01
MO Center= -2.9D-01, -6.9D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.866444 6 N s 72 -5.690850 3 N s
101 -3.322543 4 C s 226 -3.142724 10 H s
16 2.574870 1 C py 190 -2.584362 7 N py
17 -2.259178 1 C pz 206 2.091704 8 H s
189 -1.870341 7 N px 102 -1.831517 4 C px
Vector 52 Occ=0.000000D+00 E= 2.476388D-01
MO Center= -1.4D-01, -1.0D+00, 9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.383308 1 C s 16 6.781191 1 C py
161 6.099000 6 N py 188 5.978826 7 N s
159 -5.801820 6 N s 101 -5.224581 4 C s
10 4.802219 1 C s 72 -3.662598 3 N s
73 -3.398870 3 N px 15 3.375241 1 C px
Vector 53 Occ=0.000000D+00 E= 2.555196D-01
MO Center= -2.2D-01, -5.6D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.657727 6 N s 188 -11.812488 7 N s
101 -9.886840 4 C s 14 8.347071 1 C s
190 -8.116726 7 N py 16 7.506312 1 C py
72 -6.208012 3 N s 43 -4.212239 2 O s
161 -3.843265 6 N py 103 2.837095 4 C py
Vector 54 Occ=0.000000D+00 E= 2.692229D-01
MO Center= -7.1D-03, 2.3D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 5.239451 3 N px 216 5.056666 9 H s
226 4.232713 10 H s 159 -3.955655 6 N s
14 -3.697555 1 C s 10 -3.276482 1 C s
97 -3.205161 4 C s 188 3.214295 7 N s
160 -3.089436 6 N px 72 -2.382905 3 N s
Vector 55 Occ=0.000000D+00 E= 2.788383D-01
MO Center= -2.7D-01, -1.4D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.698782 1 C s 101 -8.603124 4 C s
72 -4.471955 3 N s 206 4.265846 8 H s
74 4.137822 3 N py 216 3.901569 9 H s
73 3.824849 3 N px 43 -3.436715 2 O s
97 -3.388110 4 C s 159 -3.258641 6 N s
Vector 56 Occ=0.000000D+00 E= 2.903509D-01
MO Center= 4.8D-02, 4.3D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.041641 7 N s 159 -19.381116 6 N s
161 7.728193 6 N py 190 7.285787 7 N py
14 -5.651759 1 C s 101 5.021335 4 C s
72 -4.392047 3 N s 10 -3.324023 1 C s
184 -2.533837 7 N s 102 -2.434861 4 C px
Vector 57 Occ=0.000000D+00 E= 2.975865D-01
MO Center= -1.7D-01, -3.9D-02, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.064835 3 N s 159 -6.298809 6 N s
101 5.908421 4 C s 14 -5.154779 1 C s
161 -5.171157 6 N py 102 4.461890 4 C px
216 -4.258598 9 H s 43 -4.007881 2 O s
189 -3.360812 7 N px 73 -3.146983 3 N px
Vector 58 Occ=0.000000D+00 E= 3.059709D-01
MO Center= -2.3D-01, -2.3D-01, 4.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.024455 3 N s 188 6.784318 7 N s
101 -6.441680 4 C s 190 5.216724 7 N py
161 4.038020 6 N py 159 -3.881267 6 N s
14 3.784068 1 C s 43 -3.713882 2 O s
97 -3.505879 4 C s 16 -2.875997 1 C py
Vector 59 Occ=0.000000D+00 E= 3.219211D-01
MO Center= -3.7D-01, 1.5D+00, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.939028 7 N s 159 6.642590 6 N s
104 3.306238 4 C pz 43 2.995900 2 O s
16 2.879071 1 C py 17 -2.738817 1 C pz
161 -2.731844 6 N py 190 -2.642814 7 N py
72 -2.486701 3 N s 133 -2.407556 5 O pz
Vector 60 Occ=0.000000D+00 E= 3.325795D-01
MO Center= 2.0D-01, 3.7D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.636215 7 N s 72 -8.168221 3 N s
73 -7.749689 3 N px 160 -5.780469 6 N px
216 -4.412124 9 H s 226 4.379263 10 H s
14 -3.395568 1 C s 101 3.136110 4 C s
190 3.061252 7 N py 217 -2.945157 9 H s
Vector 61 Occ=0.000000D+00 E= 3.386854D-01
MO Center= -3.4D-02, 1.1D+00, -6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.388283 6 N s 188 -24.374736 7 N s
14 9.010768 1 C s 101 -8.586402 4 C s
190 -7.455378 7 N py 161 -6.415377 6 N py
103 4.836321 4 C py 97 -4.411720 4 C s
102 -3.632826 4 C px 43 -3.599353 2 O s
Vector 62 Occ=0.000000D+00 E= 3.453309D-01
MO Center= 8.0D-02, 2.0D+00, -6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.394294 6 N s 101 -22.042380 4 C s
188 -21.385448 7 N s 14 21.040960 1 C s
103 10.684478 4 C py 16 10.159875 1 C py
160 -6.229843 6 N px 97 -6.068907 4 C s
161 -5.684909 6 N py 190 -4.848185 7 N py
Vector 63 Occ=0.000000D+00 E= 3.582446D-01
MO Center= 2.0D-01, 4.8D-01, 9.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.519850 6 N s 188 -26.638894 7 N s
101 -23.309082 4 C s 14 19.614173 1 C s
16 15.836042 1 C py 190 -11.215885 7 N py
103 9.159381 4 C py 161 -8.628168 6 N py
130 6.841552 5 O s 72 -6.286238 3 N s
Vector 64 Occ=0.000000D+00 E= 3.726221D-01
MO Center= -3.0D-01, -8.0D-01, 6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.836840 2 O s 188 -9.279636 7 N s
160 -5.467489 6 N px 97 -4.995600 4 C s
101 -4.016561 4 C s 74 3.509842 3 N py
226 3.481732 10 H s 189 3.158791 7 N px
159 3.111885 6 N s 16 3.040184 1 C py
Vector 65 Occ=0.000000D+00 E= 3.863238D-01
MO Center= -1.8D-01, 4.8D-04, 5.9D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.971338 3 N s 160 8.453092 6 N px
10 -7.277752 1 C s 159 -6.600465 6 N s
101 -6.473948 4 C s 73 6.213687 3 N px
226 -4.869574 10 H s 16 4.353637 1 C py
184 3.677620 7 N s 103 3.094656 4 C py
Vector 66 Occ=0.000000D+00 E= 3.998290D-01
MO Center= -5.2D-01, 1.2D+00, -5.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.094564 5 O s 74 -5.871503 3 N py
43 -4.956792 2 O s 188 -4.770810 7 N s
97 -4.312141 4 C s 132 -3.752805 5 O py
161 -3.451067 6 N py 45 -2.080468 2 O py
15 1.781680 1 C px 99 -1.618862 4 C py
Vector 67 Occ=0.000000D+00 E= 4.687374D-01
MO Center= -4.0D-01, 3.4D-02, -1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.489066 6 N s 101 -6.414023 4 C s
216 -5.332220 9 H s 188 -5.089485 7 N s
130 4.482366 5 O s 73 -3.812427 3 N px
16 3.608747 1 C py 99 -3.362935 4 C py
14 3.199255 1 C s 12 3.163754 1 C py
Vector 68 Occ=0.000000D+00 E= 5.010861D-01
MO Center= 7.9D-02, 1.1D-01, -6.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.004691 6 N s 188 -13.990992 7 N s
10 9.312066 1 C s 97 -7.023693 4 C s
14 6.850800 1 C s 101 -6.768676 4 C s
190 -5.485842 7 N py 161 -4.281713 6 N py
130 3.715197 5 O s 226 -3.280710 10 H s
Vector 69 Occ=0.000000D+00 E= 5.184448D-01
MO Center= -3.2D-01, -8.8D-01, 1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.148267 6 N s 97 7.795971 4 C s
10 -6.493729 1 C s 188 4.819006 7 N s
43 3.110682 2 O s 206 2.852346 8 H s
130 -2.598321 5 O s 190 2.515806 7 N py
226 2.354401 10 H s 6 2.153412 1 C s
Vector 70 Occ=0.000000D+00 E= 5.393819D-01
MO Center= 1.7D-02, -3.6D-01, -1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.609591 4 C s 10 10.452660 1 C s
159 -9.107837 6 N s 101 7.606986 4 C s
72 -4.700028 3 N s 93 -4.168309 4 C s
99 -2.810841 4 C py 6 -2.678836 1 C s
190 2.638585 7 N py 114 -2.312248 4 C dyy
Vector 71 Occ=0.000000D+00 E= 5.479288D-01
MO Center= -1.9D-01, -6.8D-01, 1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.526671 6 N s 188 -7.279945 7 N s
10 5.543087 1 C s 216 -3.585591 9 H s
72 3.534488 3 N s 101 -3.547519 4 C s
11 3.433901 1 C px 14 3.217119 1 C s
73 -3.130404 3 N px 184 -2.983029 7 N s
Vector 72 Occ=0.000000D+00 E= 5.706263D-01
MO Center= -2.0D-01, -7.8D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.774698 1 C s 72 -7.958259 3 N s
14 7.736241 1 C s 188 -7.152602 7 N s
159 5.303747 6 N s 6 -4.903848 1 C s
97 4.834045 4 C s 43 -3.486496 2 O s
16 3.444961 1 C py 68 -3.411752 3 N s
Vector 73 Occ=0.000000D+00 E= 6.012212D-01
MO Center= 3.0D-01, -2.9D-01, 6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.167341 3 N s 188 7.246321 7 N s
68 6.198095 3 N s 10 -6.038635 1 C s
14 -5.452086 1 C s 99 4.771647 4 C py
16 -3.950350 1 C py 190 3.760907 7 N py
12 -3.669294 1 C py 130 -3.680711 5 O s
Vector 74 Occ=0.000000D+00 E= 6.128765D-01
MO Center= 4.1D-02, -3.1D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.597258 4 C s 188 8.162322 7 N s
159 -7.548219 6 N s 101 7.494690 4 C s
14 -6.152140 1 C s 72 4.010352 3 N s
16 -3.863433 1 C py 160 3.709398 6 N px
68 3.362641 3 N s 190 3.237342 7 N py
Vector 75 Occ=0.000000D+00 E= 6.363613D-01
MO Center= -2.8D-01, -4.8D-01, -3.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.662833 3 N s 97 -9.696265 4 C s
68 5.996239 3 N s 16 -5.256669 1 C py
99 4.659239 4 C py 188 -3.862457 7 N s
12 -3.449750 1 C py 43 -3.284243 2 O s
14 -3.251198 1 C s 10 3.221117 1 C s
Vector 76 Occ=0.000000D+00 E= 6.458549D-01
MO Center= -9.3D-02, 8.0D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.845933 1 C s 97 -5.610547 4 C s
188 -4.392055 7 N s 226 3.861461 10 H s
99 3.793363 4 C py 43 -3.594633 2 O s
161 -3.565658 6 N py 160 -3.468555 6 N px
11 -2.263956 1 C px 100 -2.145768 4 C pz
Vector 77 Occ=0.000000D+00 E= 6.582159D-01
MO Center= -1.3D-01, 7.7D-01, -8.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.252063 6 N s 97 10.149036 4 C s
216 -5.597295 9 H s 98 5.130599 4 C px
102 4.959524 4 C px 72 4.800910 3 N s
73 -4.677649 3 N px 155 -4.054951 6 N s
184 4.030300 7 N s 11 -3.997727 1 C px
Vector 78 Occ=0.000000D+00 E= 6.664552D-01
MO Center= 2.1D-01, -8.2D-02, -5.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.057682 4 C s 72 -4.293912 3 N s
216 4.174709 9 H s 11 -4.071470 1 C px
226 -3.643804 10 H s 159 3.610406 6 N s
160 2.741801 6 N px 188 2.695881 7 N s
43 -2.636952 2 O s 73 2.537932 3 N px
Vector 79 Occ=0.000000D+00 E= 6.946549D-01
MO Center= -6.4D-01, -9.2D-01, 4.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.667140 3 N s 10 -6.184833 1 C s
14 -6.121136 1 C s 184 -4.978722 7 N s
97 -4.608419 4 C s 159 3.652384 6 N s
73 3.259354 3 N px 68 -2.929948 3 N s
6 2.658124 1 C s 43 2.465437 2 O s
Vector 80 Occ=0.000000D+00 E= 7.173354D-01
MO Center= -2.9D-01, -8.9D-02, 6.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.814111 4 C s 14 -5.619030 1 C s
97 4.637615 4 C s 72 -3.854489 3 N s
159 3.385826 6 N s 12 3.027924 1 C py
10 2.560347 1 C s 73 -2.437433 3 N px
130 -2.379782 5 O s 190 -2.346544 7 N py
Vector 81 Occ=0.000000D+00 E= 7.231422D-01
MO Center= 3.2D-02, 8.1D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.754479 5 O s 12 4.438665 1 C py
43 4.416565 2 O s 97 -4.285723 4 C s
99 -4.088650 4 C py 16 3.524781 1 C py
72 -3.224682 3 N s 160 3.175856 6 N px
226 -3.166197 10 H s 10 -2.620453 1 C s
Vector 82 Occ=0.000000D+00 E= 7.319926D-01
MO Center= -2.3D-01, 7.4D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.934589 4 C s 101 7.544284 4 C s
72 -5.321212 3 N s 14 -4.324668 1 C s
98 -4.194769 4 C px 130 -3.786959 5 O s
155 3.805545 6 N s 73 -3.216470 3 N px
188 3.100057 7 N s 10 2.848152 1 C s
Vector 83 Occ=0.000000D+00 E= 7.529554D-01
MO Center= -2.0D-02, -2.5D-02, 3.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.819125 1 C s 101 -6.700208 4 C s
68 -5.486801 3 N s 72 -4.891788 3 N s
159 4.290233 6 N s 99 -4.157201 4 C py
16 3.311655 1 C py 98 -3.170861 4 C px
130 2.530097 5 O s 39 -2.404593 2 O s
Vector 84 Occ=0.000000D+00 E= 7.602795D-01
MO Center= -1.3D-01, 2.9D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.555267 6 N s 101 5.428225 4 C s
99 4.712522 4 C py 43 4.543021 2 O s
159 -4.031086 6 N s 188 -3.833649 7 N s
11 3.775594 1 C px 12 3.754463 1 C py
68 3.341336 3 N s 14 -2.879026 1 C s
Vector 85 Occ=0.000000D+00 E= 7.825225D-01
MO Center= 9.2D-01, 1.0D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.244902 6 N s 155 -5.543548 6 N s
160 -4.483830 6 N px 97 -3.346785 4 C s
226 3.303330 10 H s 72 -3.014507 3 N s
161 -2.527574 6 N py 73 -2.387874 3 N px
68 -2.183695 3 N s 151 2.177028 6 N s
Vector 86 Occ=0.000000D+00 E= 8.036650D-01
MO Center= -9.8D-02, -3.3D-01, 7.7D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.644394 2 O s 184 -4.898172 7 N s
97 -4.619100 4 C s 188 -4.138424 7 N s
12 3.863318 1 C py 159 2.717549 6 N s
161 -2.412559 6 N py 11 2.312563 1 C px
101 -2.082237 4 C s 226 2.087566 10 H s
Vector 87 Occ=0.000000D+00 E= 8.221563D-01
MO Center= 1.4D-01, -2.2D-01, 4.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.082892 7 N s 159 -11.002727 6 N s
97 7.513480 4 C s 14 -6.770224 1 C s
101 6.715526 4 C s 68 -5.803336 3 N s
161 3.106216 6 N py 160 2.774303 6 N px
10 2.714074 1 C s 11 -2.420030 1 C px
Vector 88 Occ=0.000000D+00 E= 8.304967D-01
MO Center= -3.2D-01, -1.9D-01, -9.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.988859 3 N s 72 -8.095307 3 N s
97 -5.795278 4 C s 10 -5.460527 1 C s
184 -4.555827 7 N s 130 3.912274 5 O s
64 -3.687527 3 N s 160 -3.650662 6 N px
226 3.483958 10 H s 73 -3.007019 3 N px
Vector 89 Occ=0.000000D+00 E= 8.395576D-01
MO Center= 1.7D-01, 2.1D-01, 2.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.558810 1 C s 159 8.853246 6 N s
184 -7.518490 7 N s 155 -6.833194 6 N s
73 -6.791155 3 N px 72 -6.266406 3 N s
160 -5.886572 6 N px 216 -5.115639 9 H s
97 4.430249 4 C s 14 4.205119 1 C s
Vector 90 Occ=0.000000D+00 E= 8.492753D-01
MO Center= 7.1D-01, -7.1D-01, 5.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.707016 7 N s 159 -12.264247 6 N s
184 -6.211416 7 N s 14 -5.394713 1 C s
101 4.953884 4 C s 97 4.126739 4 C s
72 -3.285935 3 N s 161 2.719422 6 N py
180 2.317742 7 N s 190 2.252333 7 N py
Vector 91 Occ=0.000000D+00 E= 8.605426D-01
MO Center= 7.2D-01, -1.5D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.876651 6 N s 188 -10.422773 7 N s
97 -5.557121 4 C s 101 -4.544403 4 C s
160 -4.283931 6 N px 14 3.933315 1 C s
155 -3.805744 6 N s 161 -3.662306 6 N py
184 3.049693 7 N s 226 2.702316 10 H s
Vector 92 Occ=0.000000D+00 E= 8.820384D-01
MO Center= -2.2D-02, -5.3D-01, 1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.126886 6 N s 155 -7.385324 6 N s
101 -7.199884 4 C s 188 -7.149865 7 N s
14 5.598949 1 C s 16 4.750183 1 C py
184 4.502137 7 N s 186 3.972269 7 N py
190 -3.956241 7 N py 11 3.776008 1 C px
Vector 93 Occ=0.000000D+00 E= 9.330784D-01
MO Center= 1.1D-01, -1.8D-01, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.932615 7 N s 155 -13.173205 6 N s
101 -8.340716 4 C s 159 8.365042 6 N s
10 -7.560757 1 C s 14 7.480958 1 C s
188 -6.920106 7 N s 16 5.237845 1 C py
98 4.889618 4 C px 11 -4.369520 1 C px
Vector 94 Occ=0.000000D+00 E= 9.451609D-01
MO Center= 1.2D-01, -4.3D-01, 4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.659511 7 N s 155 3.398891 6 N s
159 -3.084771 6 N s 43 2.858578 2 O s
188 2.804115 7 N s 160 -1.938908 6 N px
190 1.925392 7 N py 186 -1.895456 7 N py
12 1.867596 1 C py 99 1.666389 4 C py
Vector 95 Occ=0.000000D+00 E= 9.579159D-01
MO Center= -3.5D-02, -9.5D-01, 8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.071833 6 N s 188 -12.010485 7 N s
101 -6.559870 4 C s 14 6.469522 1 C s
16 4.855224 1 C py 10 4.544109 1 C s
68 -4.336347 3 N s 190 -4.153437 7 N py
72 -3.964645 3 N s 155 -3.398528 6 N s
Vector 96 Occ=0.000000D+00 E= 9.718583D-01
MO Center= 2.8D-01, 1.4D-01, 9.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.853730 7 N s 159 11.879947 6 N s
184 10.031710 7 N s 155 -7.526061 6 N s
43 -6.200249 2 O s 130 5.751553 5 O s
12 -5.452918 1 C py 99 -4.974020 4 C py
161 -4.624143 6 N py 190 -4.615593 7 N py
Vector 97 Occ=0.000000D+00 E= 9.826880D-01
MO Center= -1.2D-01, 9.1D-02, -6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.287909 3 N s 97 -8.053518 4 C s
99 7.375480 4 C py 10 -7.119839 1 C s
155 6.938846 6 N s 188 5.431660 7 N s
69 5.184476 3 N px 159 -4.464912 6 N s
130 -3.795393 5 O s 184 3.716017 7 N s
Vector 98 Occ=0.000000D+00 E= 1.037599D+00
MO Center= -2.0D-01, -5.7D-02, 3.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.956967 4 C s 101 5.220751 4 C s
43 -5.157807 2 O s 188 4.866464 7 N s
10 4.375128 1 C s 68 -4.079540 3 N s
155 -3.945363 6 N s 99 -3.235120 4 C py
16 -3.211780 1 C py 14 -2.824162 1 C s
Vector 99 Occ=0.000000D+00 E= 1.047525D+00
MO Center= -4.2D-01, -2.2D-01, -7.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.969883 1 C s 39 -4.478928 2 O s
184 -4.396395 7 N s 126 -3.989462 5 O s
155 -3.699002 6 N s 72 -3.593279 3 N s
69 -3.305189 3 N px 159 2.799180 6 N s
114 2.577720 4 C dyy 97 2.528264 4 C s
Vector 100 Occ=0.000000D+00 E= 1.085301D+00
MO Center= -8.6D-02, 8.8D-01, 7.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.051794 5 O s 99 4.984470 4 C py
69 4.388757 3 N px 10 -3.392030 1 C s
68 3.098469 3 N s 184 2.829965 7 N s
126 -2.705919 5 O s 128 2.686290 5 O py
101 -2.513158 4 C s 188 2.500237 7 N s
Vector 101 Occ=0.000000D+00 E= 1.097194D+00
MO Center= -3.1D-01, -2.2D-01, -8.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.150446 7 N s 159 7.655473 6 N s
184 -7.557550 7 N s 156 -5.113634 6 N px
99 4.948332 4 C py 101 -4.867705 4 C s
68 4.698557 3 N s 11 4.629499 1 C px
97 -4.324630 4 C s 155 3.765863 6 N s
Vector 102 Occ=0.000000D+00 E= 1.099645D+00
MO Center= -5.2D-01, -1.2D+00, -2.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.219743 2 O s 16 5.542162 1 C py
101 -5.492941 4 C s 97 5.009579 4 C s
188 -4.663518 7 N s 14 4.122477 1 C s
68 -2.998718 3 N s 39 -2.772921 2 O s
156 2.635893 6 N px 155 -2.474547 6 N s
Vector 103 Occ=0.000000D+00 E= 1.109484D+00
MO Center= -2.3D-01, 1.0D-02, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.452759 7 N s 69 4.437432 3 N px
43 -3.663229 2 O s 12 -2.886485 1 C py
97 2.807209 4 C s 10 -2.768131 1 C s
215 2.488074 9 H s 68 2.457531 3 N s
155 -2.322781 6 N s 72 2.214116 3 N s
Vector 104 Occ=0.000000D+00 E= 1.153341D+00
MO Center= -6.8D-01, -6.2D-01, -1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.373295 1 C s 184 -5.164289 7 N s
39 3.061389 2 O s 12 2.568006 1 C py
159 2.483733 6 N s 68 -2.284496 3 N s
72 -2.194057 3 N s 11 2.082964 1 C px
42 1.878956 2 O pz 69 -1.832218 3 N px
Vector 105 Occ=0.000000D+00 E= 1.180395D+00
MO Center= -3.1D-01, 3.5D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.813934 2 O s 184 -6.521530 7 N s
12 5.021590 1 C py 11 4.282117 1 C px
130 -3.133631 5 O s 97 2.951831 4 C s
10 2.906427 1 C s 126 2.235727 5 O s
226 -2.129719 10 H s 186 -1.755289 7 N py
Vector 106 Occ=0.000000D+00 E= 1.196989D+00
MO Center= -9.7D-02, 4.4D-01, -2.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.951484 1 C s 184 -7.488230 7 N s
97 -6.528973 4 C s 68 5.354863 3 N s
99 4.698722 4 C py 11 4.129604 1 C px
155 3.956069 6 N s 126 -3.117060 5 O s
188 -2.952448 7 N s 159 2.637183 6 N s
Vector 107 Occ=0.000000D+00 E= 1.221498D+00
MO Center= -4.8D-02, 8.5D-01, 6.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.496234 1 C s 68 -2.857855 3 N s
39 -2.653728 2 O s 157 -2.581849 6 N py
97 2.001490 4 C s 41 -1.726078 2 O py
11 -1.678147 1 C px 98 1.657599 4 C px
102 1.615111 4 C px 184 -1.619117 7 N s
Vector 108 Occ=0.000000D+00 E= 1.233160D+00
MO Center= -2.7D-01, 1.6D+00, -7.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.245162 4 C s 68 5.833295 3 N s
184 -3.552716 7 N s 14 -3.223203 1 C s
11 3.140326 1 C px 155 3.123824 6 N s
99 2.382138 4 C py 156 -2.225456 6 N px
101 2.201692 4 C s 39 2.159682 2 O s
Vector 109 Occ=0.000000D+00 E= 1.252607D+00
MO Center= -1.8D-01, 1.3D+00, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.467657 4 C s 188 5.152769 7 N s
126 -4.257310 5 O s 157 -3.432249 6 N py
101 3.257056 4 C s 159 -3.188906 6 N s
72 -2.793271 3 N s 14 -2.553802 1 C s
10 -2.259479 1 C s 127 -2.247610 5 O px
Vector 110 Occ=0.000000D+00 E= 1.263075D+00
MO Center= -8.5D-02, -4.3D-01, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.064273 3 N s 184 -6.614344 7 N s
97 -6.207625 4 C s 10 -4.349942 1 C s
11 4.198610 1 C px 155 3.420641 6 N s
72 2.690726 3 N s 156 -2.389338 6 N px
41 2.371341 2 O py 126 2.229685 5 O s
Vector 111 Occ=0.000000D+00 E= 1.286926D+00
MO Center= -4.8D-01, 9.4D-02, -2.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.598160 2 O s 126 -6.975682 5 O s
11 6.933733 1 C px 184 -6.725937 7 N s
12 6.639478 1 C py 159 -6.505090 6 N s
155 5.780779 6 N s 70 -4.951174 3 N py
98 -4.878489 4 C px 188 4.778729 7 N s
Vector 112 Occ=0.000000D+00 E= 1.310981D+00
MO Center= -1.9D-01, -1.1D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.481928 1 C s 97 -8.839529 4 C s
12 8.000868 1 C py 159 7.766215 6 N s
188 -7.148942 7 N s 68 -6.044399 3 N s
70 5.303140 3 N py 39 5.231817 2 O s
184 4.137194 7 N s 72 -4.095906 3 N s
Vector 113 Occ=0.000000D+00 E= 1.338860D+00
MO Center= 1.2D-01, 8.9D-02, 5.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.585474 7 N s 126 8.858427 5 O s
159 6.768025 6 N s 157 6.673245 6 N py
12 -6.420638 1 C py 99 -6.292594 4 C py
10 6.079974 1 C s 188 -5.147509 7 N s
39 -5.003141 2 O s 97 -4.545748 4 C s
Vector 114 Occ=0.000000D+00 E= 1.375269D+00
MO Center= 1.6D-01, 2.1D-01, -1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.594432 4 C s 69 3.039830 3 N px
68 3.007698 3 N s 10 -2.569974 1 C s
226 -2.419753 10 H s 126 -2.379546 5 O s
12 -2.354214 1 C py 99 2.207955 4 C py
70 -2.049598 3 N py 216 1.981135 9 H s
Vector 115 Occ=0.000000D+00 E= 1.389073D+00
MO Center= -3.4D-01, -1.5D+00, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.394395 4 C s 184 -4.513107 7 N s
159 -3.181105 6 N s 157 -2.922739 6 N py
206 -2.783988 8 H s 68 2.747055 3 N s
11 2.089781 1 C px 12 -2.062849 1 C py
70 -1.985198 3 N py 39 1.493519 2 O s
Vector 116 Occ=0.000000D+00 E= 1.430682D+00
MO Center= 1.1D-01, 3.7D-01, -2.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.001642 1 C s 99 10.899005 4 C py
126 -9.248149 5 O s 97 7.719165 4 C s
68 7.272066 3 N s 155 5.820583 6 N s
130 -5.548624 5 O s 6 -4.433966 1 C s
184 -4.242660 7 N s 101 4.214550 4 C s
Vector 117 Occ=0.000000D+00 E= 1.451488D+00
MO Center= -4.2D-01, 3.2D-01, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.646821 6 N s 155 5.091870 6 N s
216 5.030504 9 H s 98 -4.458983 4 C px
226 -3.995710 10 H s 126 -3.380568 5 O s
73 3.327338 3 N px 215 3.198276 9 H s
69 3.018743 3 N px 72 -3.008241 3 N s
Vector 118 Occ=0.000000D+00 E= 1.456308D+00
MO Center= -4.9D-01, -1.8D-01, -6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.727470 4 C py 126 -6.456551 5 O s
10 -5.931608 1 C s 155 5.340245 6 N s
156 -5.354695 6 N px 159 4.733660 6 N s
39 -4.508320 2 O s 98 -3.576007 4 C px
97 -3.489087 4 C s 68 3.148017 3 N s
Vector 119 Occ=0.000000D+00 E= 1.476931D+00
MO Center= -3.1D-02, -1.3D-02, -7.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.829786 6 N s 10 7.232875 1 C s
97 -7.207833 4 C s 126 -6.516806 5 O s
188 -6.336013 7 N s 99 5.052063 4 C py
39 3.595068 2 O s 93 3.258535 4 C s
101 -2.796976 4 C s 6 -2.746222 1 C s
Vector 120 Occ=0.000000D+00 E= 1.517759D+00
MO Center= 1.5D-01, 7.5D-01, -5.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.914148 7 N s 157 3.787222 6 N py
12 -3.013710 1 C py 126 2.962387 5 O s
156 -2.754632 6 N px 186 2.681990 7 N py
70 -2.664106 3 N py 68 2.609050 3 N s
155 -2.566889 6 N s 114 -2.232959 4 C dyy
Vector 121 Occ=0.000000D+00 E= 1.542498D+00
MO Center= -1.4D-01, 8.4D-01, -4.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.333057 4 C s 72 -7.538093 3 N s
10 7.034297 1 C s 101 6.792531 4 C s
93 -6.357738 4 C s 111 -5.483253 4 C dxx
68 -5.330942 3 N s 159 -5.302399 6 N s
126 4.955404 5 O s 114 -4.674041 4 C dyy
Vector 122 Occ=0.000000D+00 E= 1.558214D+00
MO Center= 2.2D-02, 2.9D-02, -4.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.580949 4 C s 68 -9.512595 3 N s
99 -7.997387 4 C py 69 -7.741401 3 N px
156 6.667216 6 N px 155 -5.671612 6 N s
72 -4.778431 3 N s 12 4.727107 1 C py
10 4.424876 1 C s 215 -4.338908 9 H s
Vector 123 Occ=0.000000D+00 E= 1.572187D+00
MO Center= 1.5D-01, -2.0D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.789820 1 C s 14 4.990313 1 C s
72 -4.640541 3 N s 24 -4.315014 1 C dxx
6 -4.137916 1 C s 98 -4.078443 4 C px
70 -3.928173 3 N py 156 -3.445180 6 N px
155 3.310417 6 N s 43 -3.291072 2 O s
Vector 124 Occ=0.000000D+00 E= 1.610737D+00
MO Center= -3.3D-01, 1.8D-01, 5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.647636 6 N s 99 4.146355 4 C py
126 -3.973236 5 O s 97 -3.699578 4 C s
156 -3.207043 6 N px 98 -2.778552 4 C px
39 2.610923 2 O s 11 2.514207 1 C px
188 -2.411469 7 N s 159 2.271272 6 N s
Vector 125 Occ=0.000000D+00 E= 1.647243D+00
MO Center= 8.5D-02, -1.9D-01, -1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.339452 7 N s 155 4.949891 6 N s
101 3.660814 4 C s 11 -3.494778 1 C px
70 3.510003 3 N py 156 -3.406743 6 N px
14 -3.138583 1 C s 126 2.871432 5 O s
188 2.656066 7 N s 93 -2.588865 4 C s
Vector 126 Occ=0.000000D+00 E= 1.662455D+00
MO Center= 1.2D-01, 1.3D-01, 8.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.685154 3 N s 39 3.362658 2 O s
69 2.812405 3 N px 10 -2.436189 1 C s
72 2.248579 3 N s 11 2.206577 1 C px
155 -2.179489 6 N s 26 1.893247 1 C dxz
156 1.902601 6 N px 184 -1.722633 7 N s
Vector 127 Occ=0.000000D+00 E= 1.723208D+00
MO Center= 5.6D-01, 1.4D-01, 5.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.775038 7 N s 10 -2.032991 1 C s
68 1.769674 3 N s 202 -1.580059 7 N dyz
173 -1.547293 6 N dyz 11 -1.298556 1 C px
187 -1.276236 7 N pz 126 1.225456 5 O s
171 -1.197083 6 N dxz 157 1.184682 6 N py
Vector 128 Occ=0.000000D+00 E= 1.735700D+00
MO Center= -1.3D-01, 1.2D+00, -1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.041060 3 N s 12 -5.846431 1 C py
69 5.122724 3 N px 10 -4.324835 1 C s
39 -3.551789 2 O s 72 3.538642 3 N s
184 3.542903 7 N s 215 2.790585 9 H s
156 -2.707145 6 N px 64 -2.315093 3 N s
Vector 129 Occ=0.000000D+00 E= 1.818400D+00
MO Center= -6.8D-02, -1.4D-01, 3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.014192 3 N s 97 -6.105628 4 C s
10 -4.669594 1 C s 184 3.728017 7 N s
69 2.860634 3 N px 157 2.822942 6 N py
64 -2.149313 3 N s 70 -2.106810 3 N py
99 1.960799 4 C py 87 -1.892342 3 N dzz
Vector 130 Occ=0.000000D+00 E= 1.841860D+00
MO Center= -4.0D-01, -3.2D-01, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.756312 6 N s 97 3.666662 4 C s
159 -3.347556 6 N s 101 2.852258 4 C s
98 2.513759 4 C px 83 2.301118 3 N dxy
70 2.147708 3 N py 14 -1.995456 1 C s
112 -1.743179 4 C dxy 184 1.692426 7 N s
Vector 131 Occ=0.000000D+00 E= 1.885024D+00
MO Center= 1.9D-01, -2.0D-01, 5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.244797 7 N s 10 -8.816075 1 C s
11 -5.557944 1 C px 14 -5.488966 1 C s
101 4.603463 4 C s 188 4.202538 7 N s
159 -4.144135 6 N s 69 4.003956 3 N px
185 -4.020350 7 N px 72 3.478141 3 N s
Vector 132 Occ=0.000000D+00 E= 1.926405D+00
MO Center= 4.8D-01, -6.2D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.846821 7 N s 155 -7.814518 6 N s
186 6.190043 7 N py 10 -5.423029 1 C s
157 5.033199 6 N py 188 -4.677893 7 N s
12 -4.171018 1 C py 159 4.172304 6 N s
101 -3.669489 4 C s 14 3.559615 1 C s
Vector 133 Occ=0.000000D+00 E= 1.960677D+00
MO Center= -1.5D-01, 3.1D-01, 5.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.492745 3 N s 155 8.289832 6 N s
97 -3.402012 4 C s 159 -2.672406 6 N s
99 2.605626 4 C py 87 -2.467630 3 N dzz
64 -1.987343 3 N s 215 -1.995866 9 H s
156 -1.904212 6 N px 12 -1.813436 1 C py
Vector 134 Occ=0.000000D+00 E= 1.977643D+00
MO Center= -2.1D-01, 5.3D-01, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.460589 3 N s 155 5.945458 6 N s
39 2.187084 2 O s 184 -1.872987 7 N s
99 1.823804 4 C py 113 -1.830011 4 C dxz
101 1.758472 4 C s 114 -1.697656 4 C dyy
215 -1.657953 9 H s 156 -1.524167 6 N px
Vector 135 Occ=0.000000D+00 E= 2.011360D+00
MO Center= 3.9D-02, -2.6D-01, 5.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.497811 7 N s 11 -5.059929 1 C px
159 -4.446715 6 N s 188 4.330469 7 N s
185 -4.170639 7 N px 68 -3.986974 3 N s
157 -2.529414 6 N py 98 2.426850 4 C px
156 2.322795 6 N px 114 2.310922 4 C dyy
Vector 136 Occ=0.000000D+00 E= 2.032531D+00
MO Center= 2.9D-01, 3.5D-01, 3.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.407292 6 N s 159 -10.602624 6 N s
68 -9.054684 3 N s 184 -7.430199 7 N s
188 5.339937 7 N s 101 4.943494 4 C s
72 4.802002 3 N s 14 -4.135550 1 C s
160 3.905319 6 N px 225 -3.866229 10 H s
Vector 137 Occ=0.000000D+00 E= 2.057483D+00
MO Center= 1.1D-01, -7.6D-01, 4.4D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.194215 7 N s 159 -6.405852 6 N s
188 4.596117 7 N s 185 -3.404407 7 N px
10 -3.175010 1 C s 11 -3.038527 1 C px
155 2.459333 6 N s 225 -2.205435 10 H s
69 2.047189 3 N px 114 -2.034326 4 C dyy
Vector 138 Occ=0.000000D+00 E= 2.118695D+00
MO Center= -6.2D-02, -4.9D-02, -4.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.081977 7 N s 215 4.641523 9 H s
39 -4.186572 2 O s 225 3.600196 10 H s
72 3.447162 3 N s 82 -3.220119 3 N dxx
114 3.225899 4 C dyy 10 -3.139430 1 C s
205 2.913745 8 H s 126 -2.566129 5 O s
Vector 139 Occ=0.000000D+00 E= 2.146914D+00
MO Center= 1.1D-01, -1.9D-02, -3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 4.503675 4 C dyy 159 4.037286 6 N s
188 -3.693185 7 N s 12 -3.431932 1 C py
215 2.899225 9 H s 225 2.773598 10 H s
186 2.684184 7 N py 43 -2.606181 2 O s
126 -2.611373 5 O s 172 -2.210899 6 N dyy
Vector 140 Occ=0.000000D+00 E= 2.163424D+00
MO Center= -6.3D-01, -1.2D+00, -3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.994386 2 O s 205 -5.609647 8 H s
68 3.987246 3 N s 40 3.076166 2 O px
27 -2.785868 1 C dyy 184 2.255605 7 N s
42 2.211335 2 O pz 212 -1.769826 8 H py
55 1.725575 2 O dxz 215 -1.693570 9 H s
Vector 141 Occ=0.000000D+00 E= 2.208066D+00
MO Center= 5.2D-01, -7.8D-01, 9.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.653524 7 N s 188 -11.483700 7 N s
159 6.749984 6 N s 155 -5.990401 6 N s
68 -5.228573 3 N s 25 4.214375 1 C dxy
14 3.938876 1 C s 101 -3.586244 4 C s
180 -3.546062 7 N s 198 -3.465261 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.228875D+00
MO Center= 3.7D-02, 7.1D-01, 7.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.310512 7 N s 188 -3.123618 7 N s
14 2.416502 1 C s 115 -2.120470 4 C dyz
39 1.960161 2 O s 101 -1.577998 4 C s
144 -1.546213 5 O dyz 85 -1.449419 3 N dyy
201 -1.394685 7 N dyy 16 1.381880 1 C py
Vector 143 Occ=0.000000D+00 E= 2.261043D+00
MO Center= -6.3D-02, 2.8D-01, 6.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.866332 9 H s 188 3.811428 7 N s
155 -3.358091 6 N s 12 -3.331288 1 C py
43 -3.324357 2 O s 225 3.015880 10 H s
205 -2.665323 8 H s 41 -2.495407 2 O py
11 -2.333527 1 C px 114 2.270539 4 C dyy
Vector 144 Occ=0.000000D+00 E= 2.342216D+00
MO Center= -2.0D-01, -5.5D-01, 4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.315735 6 N s 205 -4.176300 8 H s
159 -4.082455 6 N s 39 2.830385 2 O s
215 2.744649 9 H s 188 2.644570 7 N s
25 2.603603 1 C dxy 27 2.420759 1 C dyy
70 -2.032881 3 N py 199 2.013989 7 N dxy
Vector 145 Occ=0.000000D+00 E= 2.384258D+00
MO Center= 7.3D-02, 4.1D-01, 5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.369070 6 N s 215 4.654121 9 H s
188 -4.577800 7 N s 225 -4.598699 10 H s
72 -3.976537 3 N s 39 -3.735398 2 O s
155 -3.739763 6 N s 112 3.667356 4 C dxy
82 -3.576300 3 N dxx 169 3.583109 6 N dxx
Vector 146 Occ=0.000000D+00 E= 2.526880D+00
MO Center= -1.3D-01, -1.0D+00, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.961339 2 O s 12 4.242358 1 C py
225 -4.085402 10 H s 41 3.165749 2 O py
156 2.806950 6 N px 11 2.652203 1 C px
157 2.515682 6 N py 6 -2.214499 1 C s
35 -2.031222 2 O s 40 2.025613 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596435D+00
MO Center= -4.8D-01, -1.3D+00, 8.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.061885 2 O s 25 -3.864778 1 C dxy
12 3.321862 1 C py 205 -2.776519 8 H s
14 2.543017 1 C s 24 -2.475654 1 C dxx
41 2.378783 2 O py 101 -2.318498 4 C s
6 -2.223294 1 C s 188 -2.026721 7 N s
Vector 148 Occ=0.000000D+00 E= 2.664304D+00
MO Center= 2.0D-02, 1.3D+00, -4.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.988874 4 C dxy 159 -3.195643 6 N s
25 2.730336 1 C dxy 188 2.606312 7 N s
155 2.540041 6 N s 101 2.251117 4 C s
14 -2.233520 1 C s 172 -1.899569 6 N dyy
141 1.740012 5 O dxy 126 1.532383 5 O s
Vector 149 Occ=0.000000D+00 E= 2.697844D+00
MO Center= -3.1D-01, 2.0D+00, -9.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.305132 5 O s 99 -6.356706 4 C py
128 -6.007009 5 O py 39 -5.491255 2 O s
12 -4.787438 1 C py 184 4.555914 7 N s
97 -4.408966 4 C s 93 -4.182199 4 C s
114 -3.739925 4 C dyy 155 -3.461889 6 N s
Vector 150 Occ=0.000000D+00 E= 2.783579D+00
MO Center= -6.2D-01, -1.9D+00, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.667739 2 O s 101 3.595069 4 C s
10 2.934745 1 C s 16 -2.787589 1 C py
68 -2.714006 3 N s 43 -2.546578 2 O s
14 -2.529289 1 C s 188 2.516508 7 N s
159 -1.697053 6 N s 24 -1.587629 1 C dxx
Vector 151 Occ=0.000000D+00 E= 2.896731D+00
MO Center= -1.9D-01, -2.0D-01, 1.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.583116 3 N px 126 -1.516179 5 O s
9 1.490617 1 C pz 215 1.455787 9 H s
99 1.336352 4 C py 97 -1.277678 4 C s
96 1.058745 4 C pz 5 -1.041958 1 C pz
101 -0.991596 4 C s 72 0.891746 3 N s
Vector 152 Occ=0.000000D+00 E= 2.936324D+00
MO Center= -2.3D-01, 3.4D-01, -4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.458653 4 C s 96 -1.532108 4 C pz
16 -1.421761 1 C py 159 -1.406081 6 N s
68 -1.397424 3 N s 39 1.381351 2 O s
14 -1.315224 1 C s 188 1.200713 7 N s
97 1.163331 4 C s 9 1.130116 1 C pz
Vector 153 Occ=0.000000D+00 E= 3.056540D+00
MO Center= 2.2D-03, 5.0D-01, 1.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 4.588657 9 H s 225 -4.505470 10 H s
69 4.385545 3 N px 159 -4.103816 6 N s
184 3.845700 7 N s 156 3.756312 6 N px
188 2.930605 7 N s 101 2.038553 4 C s
11 -1.999390 1 C px 14 -1.978496 1 C s
Vector 154 Occ=0.000000D+00 E= 3.187791D+00
MO Center= -3.1D-01, 5.5D-01, -3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.668627 2 O s 126 -4.058356 5 O s
184 -3.205463 7 N s 114 -3.070584 4 C dyy
99 2.665213 4 C py 72 2.530248 3 N s
155 2.163886 6 N s 43 -2.143405 2 O s
69 2.084166 3 N px 10 1.916571 1 C s
Vector 155 Occ=0.000000D+00 E= 3.200720D+00
MO Center= -4.5D-01, 1.1D+00, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.498474 5 O s 39 3.817744 2 O s
43 -2.771855 2 O s 130 -2.366281 5 O s
143 -2.297840 5 O dyy 140 -2.228420 5 O dxx
145 -2.185508 5 O dzz 99 -2.032440 4 C py
155 -1.770310 6 N s 184 -1.716464 7 N s
Vector 156 Occ=0.000000D+00 E= 3.234827D+00
MO Center= -6.1D-01, -8.6D-01, -5.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.382149 2 O s 126 -4.652801 5 O s
12 2.769562 1 C py 69 -2.325164 3 N px
114 2.273361 4 C dyy 43 -2.220749 2 O s
72 -2.204492 3 N s 58 -2.073096 2 O dzz
53 -2.041234 2 O dxx 56 -2.016968 2 O dyy
Vector 157 Occ=0.000000D+00 E= 3.291409D+00
MO Center= -1.5D-01, 3.1D-02, -9.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.903763 7 N s 126 2.008034 5 O s
20 -1.310817 1 C dxz 107 1.180256 4 C dxz
205 -1.129679 8 H s 12 -1.109066 1 C py
10 -1.076547 1 C s 99 -1.067189 4 C py
157 1.070815 6 N py 26 0.900281 1 C dxz
Vector 158 Occ=0.000000D+00 E= 3.323846D+00
MO Center= -1.6D-01, 5.2D-01, -5.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.313785 7 N s 126 2.167820 5 O s
39 -1.934484 2 O s 72 -1.507249 3 N s
97 -1.459780 4 C s 11 -1.367121 1 C px
107 -1.250309 4 C dxz 43 1.013079 2 O s
99 -1.001061 4 C py 16 0.959071 1 C py
Vector 159 Occ=0.000000D+00 E= 3.379999D+00
MO Center= -3.2D-01, 1.1D-02, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.668074 1 C s 97 -3.285567 4 C s
157 1.686529 6 N py 12 1.674862 1 C py
72 -1.512031 3 N s 184 -1.512792 7 N s
225 -1.498886 10 H s 74 1.221704 3 N py
188 -1.194638 7 N s 11 1.152673 1 C px
Vector 160 Occ=0.000000D+00 E= 3.410282D+00
MO Center= -1.0D-01, -6.2D-02, -6.6D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.048806 3 N s 97 -5.111440 4 C s
155 4.721000 6 N s 99 4.473623 4 C py
184 -4.218437 7 N s 11 2.653838 1 C px
69 2.516838 3 N px 156 -2.311397 6 N px
126 -2.065471 5 O s 25 1.856543 1 C dxy
Vector 161 Occ=0.000000D+00 E= 3.424341D+00
MO Center= -2.8D-01, 4.8D-02, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.805796 7 N s 126 3.306498 5 O s
39 -3.117655 2 O s 99 -2.632669 4 C py
10 -2.610403 1 C s 155 -1.583775 6 N s
11 -1.347900 1 C px 205 1.300213 8 H s
130 1.161609 5 O s 109 1.116579 4 C dyz
Vector 162 Occ=0.000000D+00 E= 3.433430D+00
MO Center= -1.5D-01, 4.0D-02, -6.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.359068 7 N s 10 -2.528561 1 C s
126 2.419081 5 O s 155 -2.358725 6 N s
39 -1.717289 2 O s 97 -1.708348 4 C s
159 1.692478 6 N s 68 1.523884 3 N s
11 -1.464155 1 C px 12 -1.351161 1 C py
Vector 163 Occ=0.000000D+00 E= 3.477042D+00
MO Center= -1.5D-01, 5.6D-01, -5.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.374499 6 N s 156 -2.197032 6 N px
112 2.169031 4 C dxy 98 -2.095616 4 C px
184 -1.830563 7 N s 126 -1.747829 5 O s
39 -1.451224 2 O s 99 1.344008 4 C py
97 -1.303876 4 C s 225 1.216979 10 H s
Vector 164 Occ=0.000000D+00 E= 3.527602D+00
MO Center= -2.1D-01, 4.1D-01, -5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.303998 3 N s 97 -2.204525 4 C s
112 -2.177560 4 C dxy 69 2.124157 3 N px
94 2.072962 4 C px 98 1.938499 4 C px
99 1.901964 4 C py 70 1.810369 3 N py
27 -1.427642 1 C dyy 155 -1.294939 6 N s
Vector 165 Occ=0.000000D+00 E= 3.556113D+00
MO Center= 1.3D-02, -1.9D-02, 1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.589662 1 C s 72 -3.571792 3 N s
68 -3.351282 3 N s 69 -3.079251 3 N px
155 -3.055228 6 N s 159 2.462203 6 N s
126 2.416813 5 O s 215 -2.380384 9 H s
99 -2.039902 4 C py 112 1.949812 4 C dxy
Vector 166 Occ=0.000000D+00 E= 3.581620D+00
MO Center= -2.2D-01, 7.3D-02, -2.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.544060 4 C s 155 -3.201786 6 N s
10 -3.082502 1 C s 99 -2.752138 4 C py
39 -2.700616 2 O s 70 -2.655503 3 N py
72 -2.128221 3 N s 215 -2.016240 9 H s
126 1.921044 5 O s 188 1.894484 7 N s
Vector 167 Occ=0.000000D+00 E= 3.646290D+00
MO Center= 1.1D-01, -3.6D-01, 5.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.617746 2 O s 184 -3.941211 7 N s
155 2.396246 6 N s 11 2.196441 1 C px
7 2.011748 1 C px 185 1.950968 7 N px
25 -1.849195 1 C dxy 10 -1.798349 1 C s
41 1.636123 2 O py 8 1.582519 1 C py
Vector 168 Occ=0.000000D+00 E= 3.673945D+00
MO Center= -2.3D-01, 3.3D-03, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.889476 1 C s 126 -4.340525 5 O s
184 -4.027332 7 N s 188 -3.311010 7 N s
159 2.969531 6 N s 215 -2.469583 9 H s
155 2.289673 6 N s 95 2.172652 4 C py
12 1.942303 1 C py 14 1.874274 1 C s
Vector 169 Occ=0.000000D+00 E= 3.714694D+00
MO Center= 3.3D-01, 5.5D-02, 9.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.948789 7 N s 39 -3.152548 2 O s
155 -2.671838 6 N s 156 1.849996 6 N px
159 -1.842395 6 N s 97 1.728678 4 C s
25 1.626576 1 C dxy 185 -1.612766 7 N px
11 -1.599390 1 C px 8 -1.487292 1 C py
Vector 170 Occ=0.000000D+00 E= 3.764061D+00
MO Center= -2.9D-01, 3.1D-01, -6.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.704757 3 N s 126 -2.671912 5 O s
99 2.461577 4 C py 97 -2.410166 4 C s
10 -1.893179 1 C s 155 1.851658 6 N s
69 1.637683 3 N px 128 1.392461 5 O py
156 -1.388526 6 N px 95 1.371143 4 C py
Vector 171 Occ=0.000000D+00 E= 3.801252D+00
MO Center= -4.2D-01, -2.2D+00, 3.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.215521 6 N s 188 -2.436027 7 N s
10 2.210877 1 C s 12 1.849660 1 C py
25 -1.521441 1 C dxy 39 1.490575 2 O s
184 -1.444194 7 N s 190 -1.408101 7 N py
126 -1.082578 5 O s 16 1.019448 1 C py
Vector 172 Occ=0.000000D+00 E= 3.850329D+00
MO Center= -3.3D-01, 1.8D-01, -5.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.267356 3 N s 97 -3.924409 4 C s
69 3.606188 3 N px 99 3.501274 4 C py
155 3.204069 6 N s 72 3.067809 3 N s
10 -3.047430 1 C s 126 -2.635869 5 O s
12 -2.378606 1 C py 156 -1.891861 6 N px
Vector 173 Occ=0.000000D+00 E= 3.905186D+00
MO Center= 4.1D-01, 3.8D-01, 1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.191513 7 N s 97 2.683800 4 C s
39 -2.449089 2 O s 188 2.275090 7 N s
10 -2.240336 1 C s 12 -1.961746 1 C py
111 -1.711304 4 C dxx 226 -1.552665 10 H s
68 1.540785 3 N s 93 -1.512847 4 C s
Vector 174 Occ=0.000000D+00 E= 3.972622D+00
MO Center= 9.0D-01, -1.6D-01, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.418340 7 N s 97 1.476868 4 C s
159 -1.352620 6 N s 156 1.241936 6 N px
126 1.198289 5 O s 155 -1.131539 6 N s
183 -1.123887 7 N pz 157 1.034294 6 N py
99 -1.027943 4 C py 160 1.026715 6 N px
Vector 175 Occ=0.000000D+00 E= 4.026688D+00
MO Center= -3.6D-01, -1.7D+00, 2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.708012 7 N s 68 -2.405090 3 N s
11 -1.485757 1 C px 25 1.258553 1 C dxy
155 -1.216084 6 N s 188 1.221993 7 N s
41 -1.165231 2 O py 156 1.076923 6 N px
226 -1.071678 10 H s 160 0.871422 6 N px
Vector 176 Occ=0.000000D+00 E= 4.048949D+00
MO Center= -1.6D-01, -4.8D-03, -1.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.496394 3 N s 216 1.685747 9 H s
70 -1.586581 3 N py 25 1.554013 1 C dxy
184 -1.543189 7 N s 39 -1.529889 2 O s
11 1.504801 1 C px 12 -1.452806 1 C py
73 1.400122 3 N px 155 1.286022 6 N s
Vector 177 Occ=0.000000D+00 E= 4.076639D+00
MO Center= -5.6D-01, -1.8D-01, -1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.942334 1 C s 25 1.724118 1 C dxy
68 -1.427534 3 N s 69 -1.155622 3 N px
184 1.129354 7 N s 67 -1.081692 3 N pz
157 1.031329 6 N py 39 -0.978720 2 O s
71 0.980914 3 N pz 72 -0.970450 3 N s
Vector 178 Occ=0.000000D+00 E= 4.106446D+00
MO Center= 5.2D-01, -1.4D-03, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.687677 3 N s 155 2.409138 6 N s
99 2.139542 4 C py 126 -1.876320 5 O s
12 -1.747073 1 C py 156 -1.737015 6 N px
97 -1.614380 4 C s 98 -1.513696 4 C px
69 1.404051 3 N px 158 -1.173369 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.120499D+00
MO Center= 4.1D-01, 3.2D-01, 2.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.250531 6 N py 159 1.879021 6 N s
70 -1.855119 3 N py 98 -1.798859 4 C px
12 -1.562722 1 C py 25 1.524961 1 C dxy
39 -1.525376 2 O s 184 1.466546 7 N s
68 1.328966 3 N s 82 -1.327087 3 N dxx
Vector 180 Occ=0.000000D+00 E= 4.195098D+00
MO Center= -4.8D-01, -4.2D-01, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.644041 7 N s 72 -2.284373 3 N s
97 1.848499 4 C s 25 -1.820038 1 C dxy
159 -1.780957 6 N s 27 -1.718529 1 C dyy
126 1.645863 5 O s 111 -1.501951 4 C dxx
99 -1.443306 4 C py 93 -1.386836 4 C s
Vector 181 Occ=0.000000D+00 E= 4.223412D+00
MO Center= 3.5D-01, -2.5D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.578774 6 N s 68 4.460805 3 N s
99 3.311088 4 C py 69 2.551560 3 N px
114 -2.471740 4 C dyy 156 -2.461422 6 N px
95 1.904621 4 C py 97 -1.775197 4 C s
93 -1.502162 4 C s 226 1.459624 10 H s
Vector 182 Occ=0.000000D+00 E= 4.284181D+00
MO Center= -4.8D-01, -8.4D-01, 7.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.382417 1 C s 68 -2.123858 3 N s
70 2.108772 3 N py 69 -1.924705 3 N px
97 1.768328 4 C s 39 -1.739641 2 O s
72 -1.650719 3 N s 11 -1.611733 1 C px
157 -1.348245 6 N py 98 1.249729 4 C px
Vector 183 Occ=0.000000D+00 E= 4.309594D+00
MO Center= 2.0D-01, 3.3D-01, 2.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.852634 4 C s 68 -4.217847 3 N s
69 -2.972026 3 N px 156 2.897056 6 N px
114 2.508397 4 C dyy 99 -2.370050 4 C py
155 -2.222049 6 N s 184 -1.571808 7 N s
10 1.542027 1 C s 12 1.419615 1 C py
Vector 184 Occ=0.000000D+00 E= 4.877481D+00
MO Center= 1.2D-01, -6.8D-02, 4.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.284569 3 N dyz 196 0.936004 7 N dyz
86 -0.849680 3 N dyz 167 0.852705 6 N dyz
202 -0.790497 7 N dyz 173 -0.771741 6 N dyz
194 0.712631 7 N dxz 70 0.594721 3 N py
184 0.496422 7 N s 200 -0.480403 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.900522D+00
MO Center= 7.4D-01, -4.4D-01, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.755900 7 N s 6 -2.836820 1 C s
24 -2.350694 1 C dxx 27 -1.966085 1 C dyy
185 -1.848613 7 N px 181 -1.796450 7 N px
7 -1.686071 1 C px 97 1.557612 4 C s
198 1.531117 7 N dxx 11 -1.449788 1 C px
Vector 186 Occ=0.000000D+00 E= 4.913054D+00
MO Center= 1.0D+00, 7.5D-02, 1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 1.276321 1 C s 184 -1.278671 7 N s
165 -1.076444 6 N dxz 167 1.066756 6 N dyz
24 1.031933 1 C dxx 185 0.933763 7 N px
27 0.884866 1 C dyy 171 0.841695 6 N dxz
194 -0.812039 7 N dxz 181 0.769519 7 N px
Vector 187 Occ=0.000000D+00 E= 4.953708D+00
MO Center= 3.8D-01, -3.7D-01, 7.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.190062 1 C s 97 -1.814065 4 C s
184 -1.667384 7 N s 196 1.311227 7 N dyz
155 1.209923 6 N s 93 1.175780 4 C s
202 -1.057259 7 N dyz 66 -0.961445 3 N py
83 -0.946258 3 N dxy 95 -0.903756 4 C py
Vector 188 Occ=0.000000D+00 E= 4.959885D+00
MO Center= 3.6D-01, -3.0D-01, 5.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.026203 1 C s 97 -2.047081 4 C s
155 1.898339 6 N s 184 -1.662750 7 N s
93 1.212362 4 C s 6 -1.102132 1 C s
66 -1.084778 3 N py 196 -0.978304 7 N dyz
95 -0.954217 4 C py 83 -0.886659 3 N dxy
Vector 189 Occ=0.000000D+00 E= 5.012077D+00
MO Center= 2.9D-01, 3.8D-01, 3.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.519593 6 N s 97 -1.505826 4 C s
68 1.443205 3 N s 184 -1.353225 7 N s
159 -1.236735 6 N s 167 -1.226823 6 N dyz
80 1.105078 3 N dyz 173 1.045202 6 N dyz
86 -1.014255 3 N dyz 157 -0.978525 6 N py
Vector 190 Occ=0.000000D+00 E= 5.043433D+00
MO Center= -7.0D-01, 6.2D-02, -5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.916495 3 N s 78 1.520832 3 N dxz
188 1.483098 7 N s 69 1.419999 3 N px
84 -1.420305 3 N dxz 159 -1.342951 6 N s
12 -1.167818 1 C py 155 1.002953 6 N s
114 -0.790661 4 C dyy 184 0.786593 7 N s
Vector 191 Occ=0.000000D+00 E= 5.078361D+00
MO Center= 3.7D-01, 1.9D-01, 4.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.053416 3 N s 184 2.714947 7 N s
97 -2.063468 4 C s 10 -1.812650 1 C s
157 1.725819 6 N py 188 -1.487882 7 N s
159 1.361286 6 N s 186 1.225934 7 N py
225 -1.185257 10 H s 126 0.877350 5 O s
Vector 192 Occ=0.000000D+00 E= 5.093637D+00
MO Center= 3.2D-01, -1.8D-02, 5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.298564 7 N s 10 -2.195663 1 C s
68 1.948096 3 N s 97 -1.544395 4 C s
215 -1.350247 9 H s 157 1.330039 6 N py
188 -1.325027 7 N s 186 1.265992 7 N py
159 1.130148 6 N s 165 -1.016216 6 N dxz
Vector 193 Occ=0.000000D+00 E= 5.113042D+00
MO Center= -3.0D-03, 5.6D-01, -8.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.552943 6 N s 10 -1.792786 1 C s
188 1.620409 7 N s 215 -1.482510 9 H s
159 -1.474587 6 N s 184 1.181766 7 N s
25 -1.158616 1 C dxy 65 -1.034501 3 N px
169 -0.972157 6 N dxx 161 0.965671 6 N py
Vector 194 Occ=0.000000D+00 E= 5.123854D+00
MO Center= -6.0D-01, -1.3D+00, -2.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.154533 3 N s 97 -1.671411 4 C s
11 1.171690 1 C px 155 1.068351 6 N s
12 -0.995251 1 C py 38 -0.989883 2 O pz
14 -0.922394 1 C s 170 -0.908538 6 N dxy
34 0.799184 2 O pz 72 0.786582 3 N s
Vector 195 Occ=0.000000D+00 E= 5.144572D+00
MO Center= 5.7D-01, 2.0D-01, 7.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.294380 3 N s 155 -1.953674 6 N s
170 1.958268 6 N dxy 157 -1.872535 6 N py
126 -1.558888 5 O s 98 1.490069 4 C px
39 1.269448 2 O s 14 1.261320 1 C s
101 -1.219892 4 C s 93 1.178547 4 C s
Vector 196 Occ=0.000000D+00 E= 5.207147D+00
MO Center= -2.8D-01, 1.9D+00, -9.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.500855 3 N s 125 -1.412787 5 O pz
184 1.162336 7 N s 121 1.142828 5 O pz
97 -1.098313 4 C s 129 0.833882 5 O pz
10 -0.618803 1 C s 39 0.569887 2 O s
185 -0.519267 7 N px 99 0.516545 4 C py
Vector 197 Occ=0.000000D+00 E= 5.243054D+00
MO Center= -1.2D-01, 2.0D-01, -9.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.517993 7 N s 83 -2.310848 3 N dxy
126 1.861863 5 O s 99 -1.852392 4 C py
12 -1.752237 1 C py 170 -1.753797 6 N dxy
199 -1.520068 7 N dxy 185 -1.389724 7 N px
155 -1.374428 6 N s 77 1.286658 3 N dxy
Vector 198 Occ=0.000000D+00 E= 5.277659D+00
MO Center= 7.6D-01, -1.9D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.139924 6 N s 184 -5.854763 7 N s
186 -2.608893 7 N py 159 -2.566995 6 N s
39 2.018635 2 O s 12 1.928956 1 C py
188 1.749220 7 N s 199 1.655145 7 N dxy
11 1.346679 1 C px 190 1.352239 7 N py
Vector 199 Occ=0.000000D+00 E= 5.304531D+00
MO Center= 8.2D-01, 7.0D-02, 1.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.458660 6 N s 101 2.235082 4 C s
99 1.998531 4 C py 188 1.887908 7 N s
14 -1.789861 1 C s 93 -1.481460 4 C s
159 -1.427196 6 N s 170 -1.376026 6 N dxy
83 1.345492 3 N dxy 11 -1.324588 1 C px
Vector 200 Occ=0.000000D+00 E= 5.320318D+00
MO Center= -6.1D-01, -1.0D-01, -3.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.750182 6 N s 184 2.683524 7 N s
68 2.602855 3 N s 188 2.459428 7 N s
83 1.913755 3 N dxy 101 1.637733 4 C s
24 -1.444141 1 C dxx 97 1.388149 4 C s
185 -1.378482 7 N px 11 -1.362652 1 C px
Vector 201 Occ=0.000000D+00 E= 5.386289D+00
MO Center= -2.9D-01, 1.1D+00, -6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.167402 7 N s 10 2.098687 1 C s
159 1.529001 6 N s 14 1.456380 1 C s
6 -1.166811 1 C s 11 1.144821 1 C px
101 -1.133771 4 C s 216 -1.126956 9 H s
70 -1.104912 3 N py 98 -1.056489 4 C px
Vector 202 Occ=0.000000D+00 E= 5.595353D+00
MO Center= 7.7D-01, -3.9D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.491236 7 N s 155 -3.605984 6 N s
159 2.957738 6 N s 188 -2.789563 7 N s
25 2.766421 1 C dxy 180 -1.990480 7 N s
97 -1.937950 4 C s 101 -1.865574 4 C s
203 -1.496202 7 N dzz 225 1.492710 10 H s
Vector 203 Occ=0.000000D+00 E= 5.724945D+00
MO Center= -5.0D-02, 3.4D-01, -8.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.871194 6 N s 184 -2.361593 7 N s
112 2.304474 4 C dxy 215 -2.270334 9 H s
72 -2.126545 3 N s 225 1.921663 10 H s
65 -1.737203 3 N px 152 -1.712475 6 N px
156 -1.515862 6 N px 98 -1.473341 4 C px
Vector 204 Occ=0.000000D+00 E= 5.768640D+00
MO Center= -2.7D-01, -8.9D-01, 4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.398984 7 N s 112 -2.068552 4 C dxy
68 1.682801 3 N s 25 -1.632222 1 C dxy
83 1.329606 3 N dxy 12 -1.286958 1 C py
94 1.250009 4 C px 8 1.231492 1 C py
205 -1.182459 8 H s 66 1.136305 3 N py
Vector 205 Occ=0.000000D+00 E= 5.798035D+00
MO Center= 2.9D-01, 1.9D-01, 2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -1.627764 4 C dyy 97 1.546862 4 C s
12 1.227202 1 C py 82 1.217495 3 N dxx
215 -1.039818 9 H s 226 -1.013244 10 H s
170 0.964994 6 N dxy 153 -0.943706 6 N py
126 0.905666 5 O s 160 0.840681 6 N px
Vector 206 Occ=0.000000D+00 E= 5.956520D+00
MO Center= -7.2D-02, -7.4D-01, 4.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.513118 6 N s 27 -2.072207 1 C dyy
7 1.747102 1 C px 11 1.504456 1 C px
68 1.478638 3 N s 170 1.348058 6 N dxy
181 1.348019 7 N px 69 1.338492 3 N px
112 1.314832 4 C dxy 188 -1.284873 7 N s
Vector 207 Occ=0.000000D+00 E= 5.994638D+00
MO Center= -9.3D-02, 3.1D-01, 1.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.697916 3 N s 215 -3.242774 9 H s
225 2.934281 10 H s 155 -2.335674 6 N s
82 2.088054 3 N dxx 170 -1.812698 6 N dxy
159 1.716172 6 N s 156 -1.685808 6 N px
184 -1.468455 7 N s 221 -1.464475 9 H px
Vector 208 Occ=0.000000D+00 E= 6.305167D+00
MO Center= -5.6D-01, -1.3D+00, 2.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 -1.973455 2 O py 25 1.934969 1 C dxy
8 -1.533493 1 C py 155 -1.414813 6 N s
27 1.365895 1 C dyy 93 1.229480 4 C s
7 -1.132254 1 C px 114 1.133518 4 C dyy
54 -1.110030 2 O dxy 33 1.101203 2 O py
Vector 209 Occ=0.000000D+00 E= 6.561683D+00
MO Center= -3.2D-01, 1.5D+00, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.139789 4 C dyy 95 2.767325 4 C py
124 2.281765 5 O py 93 1.831688 4 C s
25 -1.657162 1 C dxy 143 -1.608861 5 O dyy
112 -1.440772 4 C dxy 126 -1.353680 5 O s
155 -1.312941 6 N s 128 1.297440 5 O py
Vector 210 Occ=0.000000D+00 E= 6.846952D+00
MO Center= -3.6D-01, 2.4D+00, -1.3D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.888507 5 O dxz 142 -0.986193 5 O dxz
113 0.510533 4 C dxz 138 0.401770 5 O dyz
86 0.225546 3 N dyz 159 -0.218162 6 N s
144 -0.211692 5 O dyz 134 -0.178048 5 O dxx
139 0.176829 5 O dzz 173 -0.166304 6 N dyz
Vector 211 Occ=0.000000D+00 E= 6.901908D+00
MO Center= -3.9D-01, 2.1D+00, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.062030 4 C dyy 134 -0.913693 5 O dxx
139 0.880248 5 O dzz 126 -0.776298 5 O s
112 -0.691611 4 C dxy 95 0.687742 4 C py
99 0.604237 4 C py 145 -0.597554 5 O dzz
111 -0.583196 4 C dxx 188 -0.530004 7 N s
Vector 212 Occ=0.000000D+00 E= 6.912770D+00
MO Center= -8.2D-01, -1.9D+00, -3.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.183107 1 C dxy 11 -0.944155 1 C px
52 0.891460 2 O dzz 184 0.812666 7 N s
47 -0.762740 2 O dxx 48 0.747760 2 O dxy
39 -0.714555 2 O s 54 -0.693709 2 O dxy
58 -0.608829 2 O dzz 68 -0.599147 3 N s
Vector 213 Occ=0.000000D+00 E= 6.973209D+00
MO Center= -8.4D-01, -2.0D+00, -3.8D-02, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.456513 2 O dyz 49 1.213961 2 O dxz
57 -1.020524 2 O dyz 55 -0.866135 2 O dxz
68 -0.835325 3 N s 28 -0.631405 1 C dyz
25 0.605090 1 C dxy 48 -0.542744 2 O dxy
39 -0.538921 2 O s 114 -0.525876 4 C dyy
Vector 214 Occ=0.000000D+00 E= 7.095269D+00
MO Center= -3.8D-01, 2.3D+00, -1.1D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.930821 5 O dyz 144 -1.441036 5 O dyz
115 -1.107938 4 C dyz 184 0.685680 7 N s
114 0.600501 4 C dyy 129 0.532731 5 O pz
136 -0.408193 5 O dxz 155 -0.378890 6 N s
84 -0.332121 3 N dxz 215 0.323262 9 H s
Vector 215 Occ=0.000000D+00 E= 7.133725D+00
MO Center= -8.4D-01, -2.0D+00, -3.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.297456 2 O s 27 -1.647569 1 C dyy
40 1.553519 2 O px 205 -1.467240 8 H s
49 -1.371123 2 O dxz 55 1.049256 2 O dxz
25 0.915856 1 C dxy 184 0.914134 7 N s
6 -0.856767 1 C s 42 0.716541 2 O pz
Vector 216 Occ=0.000000D+00 E= 7.291274D+00
MO Center= -6.8D-01, -5.9D-01, -6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.716332 2 O s 126 2.763874 5 O s
41 1.671833 2 O py 159 -1.593232 6 N s
24 -1.441566 1 C dxx 128 -1.359234 5 O py
6 -1.312245 1 C s 114 -1.311852 4 C dyy
111 -1.116746 4 C dxx 12 1.100258 1 C py
Vector 217 Occ=0.000000D+00 E= 7.297881D+00
MO Center= -3.6D-01, 2.4D+00, -1.3D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.563335 4 C dxy 135 -1.827644 5 O dxy
141 1.711746 5 O dxy 127 -0.971567 5 O px
184 -0.813545 7 N s 159 0.685148 6 N s
151 0.593402 6 N s 64 -0.584563 3 N s
39 -0.555018 2 O s 111 -0.555983 4 C dxx
Vector 218 Occ=0.000000D+00 E= 7.361351D+00
MO Center= -5.3D-01, 7.0D-01, -8.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.057109 5 O s 39 -5.431883 2 O s
12 -2.844267 1 C py 114 -2.808257 4 C dyy
99 -2.680511 4 C py 128 -2.674999 5 O py
184 2.043462 7 N s 93 -1.577011 4 C s
159 -1.550981 6 N s 101 1.536636 4 C s
Vector 219 Occ=0.000000D+00 E= 7.429053D+00
MO Center= -8.5D-01, -2.0D+00, -2.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.160578 7 N s 41 1.966118 2 O py
205 1.852483 8 H s 101 -1.802169 4 C s
54 1.762539 2 O dxy 14 1.625349 1 C s
48 -1.603646 2 O dxy 159 1.550450 6 N s
27 -1.407301 1 C dyy 11 1.359870 1 C px
Vector 220 Occ=0.000000D+00 E= 8.789186D+00
MO Center= -2.5D-01, -7.7D-01, 4.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.073168 1 C s 6 5.503420 1 C s
97 3.735648 4 C s 18 -3.051031 1 C dxx
23 -3.050208 1 C dzz 21 -3.019022 1 C dyy
24 -2.939223 1 C dxx 27 -2.915163 1 C dyy
29 -2.866617 1 C dzz 93 1.897683 4 C s
Vector 221 Occ=0.000000D+00 E= 8.860597D+00
MO Center= -1.3D-01, 1.1D+00, -7.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.663673 4 C s 93 5.480984 4 C s
159 -3.537043 6 N s 114 -3.135696 4 C dyy
108 -3.027100 4 C dyy 188 3.040827 7 N s
110 -2.998033 4 C dzz 105 -2.967629 4 C dxx
116 -2.777049 4 C dzz 111 -2.740792 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272781D+01
MO Center= 1.0D+00, -2.1D-01, 1.3D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.052613 7 N s 155 -5.817552 6 N s
188 -5.008253 7 N s 180 4.950051 7 N s
159 4.465677 6 N s 151 -3.881772 6 N s
14 2.720848 1 C s 197 -2.506444 7 N dzz
192 -2.492464 7 N dxx 101 -2.451086 4 C s
Vector 223 Occ=0.000000D+00 E= 1.280685D+01
MO Center= -9.8D-01, 1.7D-01, -7.3D-02, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.437251 3 N s 64 6.519403 3 N s
81 -3.279026 3 N dzz 79 -3.238881 3 N dyy
76 -3.212951 3 N dxx 82 -2.986476 3 N dxx
85 -2.907210 3 N dyy 87 -2.791711 3 N dzz
72 -1.964841 3 N s 60 -1.888763 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287810D+01
MO Center= 1.0D+00, 3.9D-02, 1.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.257150 6 N s 155 5.102235 6 N s
180 4.634445 7 N s 184 4.079855 7 N s
166 -2.550252 6 N dyy 168 -2.503524 6 N dzz
163 -2.462743 6 N dxx 172 -2.151717 6 N dyy
195 -2.149820 7 N dyy 169 -2.092330 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767860D+01
MO Center= -7.8D-01, -1.3D+00, -5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.961138 2 O s 39 5.944119 2 O s
122 3.311931 5 O s 47 -3.025219 2 O dxx
50 -3.013139 2 O dyy 52 -3.022841 2 O dzz
126 2.615968 5 O s 56 -2.554115 2 O dyy
53 -2.530697 2 O dxx 58 -2.536883 2 O dzz
Vector 226 Occ=0.000000D+00 E= 1.774999D+01
MO Center= -4.5D-01, 1.6D+00, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.309260 5 O s 122 6.789691 5 O s
39 -3.548843 2 O s 35 -3.148412 2 O s
137 -3.029262 5 O dyy 134 -3.010893 5 O dxx
139 -3.017466 5 O dzz 140 -2.649503 5 O dxx
145 -2.636182 5 O dzz 143 -2.518260 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.574253D+01
MO Center= -1.1D-01, 1.2D+00, -8.5D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.150228 4 C s 93 5.172376 4 C s
89 -4.530304 4 C s 159 -3.858264 6 N s
111 -3.325969 4 C dxx 116 -3.322516 4 C dzz
114 -3.231928 4 C dyy 188 3.034172 7 N s
110 -2.854106 4 C dzz 105 -2.760850 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.583895D+01
MO Center= -2.5D-01, -9.2D-01, 5.2D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.711804 1 C s 6 5.266664 1 C s
2 -4.543312 1 C s 29 -3.346002 1 C dzz
27 -3.269791 1 C dyy 97 3.241485 4 C s
24 -3.166175 1 C dxx 188 -2.886914 7 N s
23 -2.865367 1 C dzz 18 -2.744383 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.021620D+01
MO Center= 6.9D-01, -3.0D-01, 1.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.856771 7 N s 180 4.134706 7 N s
176 -3.438469 7 N s 188 -3.391655 7 N s
68 3.247833 3 N s 155 3.086890 6 N s
151 2.700037 6 N s 147 -2.154890 6 N s
201 -2.130773 7 N dyy 203 -2.079766 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.112817D+01
MO Center= 6.0D-01, -4.2D-02, 8.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.894324 7 N s 155 -6.232321 6 N s
188 -5.253218 7 N s 159 4.508302 6 N s
68 -4.452083 3 N s 180 3.040381 7 N s
176 -2.830668 7 N s 147 2.801122 6 N s
151 -2.733331 6 N s 101 -2.647421 4 C s
Vector 231 Occ=0.000000D+00 E= 5.128320D+01
MO Center= -2.1D-01, 3.4D-01, 5.3D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.286716 3 N s 155 -5.353893 6 N s
159 4.207834 6 N s 64 3.884636 3 N s
60 -3.565460 3 N s 151 -2.975225 6 N s
147 2.778939 6 N s 72 -2.679273 3 N s
82 -2.648797 3 N dxx 85 -2.481422 3 N dyy
Vector 232 Occ=0.000000D+00 E= 6.701888D+01
MO Center= -4.4D-01, 1.7D+00, -1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.669219 5 O s 122 4.684553 5 O s
118 -3.971891 5 O s 117 2.487333 5 O s
140 -2.335209 5 O dxx 145 -2.329091 5 O dzz
143 -2.271981 5 O dyy 35 2.171783 2 O s
134 -2.138496 5 O dxx 137 -2.146025 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.738685D+01
MO Center= -7.9D-01, -1.4D+00, -5.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.552141 2 O s 35 4.736981 2 O s
31 -4.005948 2 O s 126 -3.791727 5 O s
184 -2.844446 7 N s 30 2.494792 2 O s
43 -2.466974 2 O s 56 -2.394571 2 O dyy
53 -2.378751 2 O dxx 58 -2.380445 2 O dzz
center of mass
--------------
x = -0.17170021 y = 0.11069404 z = -0.00309607
moments of inertia (a.u.)
------------------
801.587338879393 -60.128460879092 -23.292907246244
-60.128460879092 242.394794917101 28.245655826537
-23.292907246244 28.245655826537 1034.680247828127
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.119933 4.465884 4.465884 -9.051701
1 0 1 0 -1.377030 -2.768152 -2.768152 4.159274
1 0 0 1 0.206704 0.049855 0.049855 0.106994
2 2 0 0 -25.601203 -80.097580 -80.097580 134.593957
2 1 1 0 3.272588 -15.399170 -15.399170 34.070927
2 1 0 1 0.198645 -6.267739 -6.267739 12.734123
2 0 2 0 -33.408900 -224.348896 -224.348896 415.288892
2 0 1 1 -1.701256 7.406911 7.406911 -16.515078
2 0 0 2 -29.607318 -16.268322 -16.268322 2.929326
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.493066 -1.886761 0.103054 -0.000687 -0.031216 0.011925
2 O -1.626154 -4.086632 -0.057051 0.021296 0.006451 0.004458
3 N -1.885768 0.311703 -0.147510 -0.002575 0.006594 0.003003
4 C -0.208098 2.358156 -0.169768 -0.000946 -0.008202 -0.015708
5 O -0.681910 4.606490 -0.242171 -0.003011 0.016133 0.006630
6 N 2.062175 1.150313 0.228219 0.004146 -0.004320 0.004839
7 N 1.875793 -1.453257 0.257513 -0.008364 0.002469 -0.006496
8 H -0.777123 -5.321127 0.921613 -0.010921 0.010714 -0.006606
9 H -3.732907 0.440000 -0.575952 -0.000426 0.000118 -0.001871
10 H 3.764426 1.991859 0.187835 0.001488 0.001261 -0.000174
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.59 |
----------------------------------------
| WALL | 0.01 | 14.61 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 11 -392.70452766 -6.6D-04 0.01984 0.00525 0.05630 0.17327 1246.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.31221 -0.01984
2 Stretch 1 3 1.38354 0.01050
3 Stretch 1 7 1.27698 -0.00489
4 Stretch 2 8 0.94701 -0.01618
5 Stretch 3 4 1.40038 0.00130
6 Stretch 3 9 1.00571 0.00084
7 Stretch 4 5 1.21650 0.01619
8 Stretch 4 6 1.37702 0.00546
9 Stretch 6 7 1.38136 0.00241
10 Stretch 6 10 1.00509 0.00189
11 Bend 1 2 8 111.09273 0.00175
12 Bend 1 3 4 108.26228 -0.00022
13 Bend 1 3 9 126.59052 0.00035
14 Bend 1 7 6 104.39137 0.00422
15 Bend 2 1 3 119.76108 0.00050
16 Bend 2 1 7 127.73864 0.00116
17 Bend 3 1 7 112.20887 -0.00181
18 Bend 3 4 5 128.75000 0.00182
19 Bend 3 4 6 101.12001 -0.00275
20 Bend 4 3 9 124.19823 -0.00015
21 Bend 4 6 7 113.72661 0.00046
22 Bend 4 6 10 124.96004 -0.00062
23 Bend 5 4 6 129.68725 0.00067
24 Bend 7 6 10 120.40728 0.00012
25 Torsion 1 3 4 5 -176.29506 0.00196
26 Torsion 1 3 4 6 -3.43095 -0.00021
27 Torsion 1 7 6 4 -5.37669 -0.00130
28 Torsion 1 7 6 10 -175.01014 -0.00101
29 Torsion 2 1 3 4 -173.85422 0.00108
30 Torsion 2 1 3 9 -4.70048 0.00092
31 Torsion 2 1 7 6 176.54807 -0.00067
32 Torsion 3 1 2 8 -150.73180 0.00063
33 Torsion 3 1 7 6 2.83897 0.00093
34 Torsion 3 4 6 7 5.42878 0.00077
35 Torsion 3 4 6 10 174.51312 0.00055
36 Torsion 4 3 1 7 0.41696 -0.00032
37 Torsion 5 4 3 9 14.23041 0.00204
38 Torsion 5 4 6 7 178.19648 -0.00132
39 Torsion 5 4 6 10 -12.71918 -0.00153
40 Torsion 6 4 3 9 -172.90548 -0.00013
41 Torsion 7 1 2 8 35.97917 0.00246
42 Torsion 7 1 3 9 169.57070 -0.00047
Restricting large step in mode 1 eval= 4.7D-06 step= 1.5D+01 new= 3.0D-01
Restricting large step in mode 2 eval= 2.7D-03 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1247.4
Time prior to 1st pass: 1247.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7016780557 -6.95D+02 1.01D-03 2.14D-02 1254.7
d= 0,ls=0.0,diis 2 -392.7047717193 -3.09D-03 1.40D-04 5.27D-04 1262.1
d= 0,ls=0.0,diis 3 -392.7048928327 -1.21D-04 3.66D-05 1.52D-04 1269.4
d= 0,ls=0.0,diis 4 -392.7049058011 -1.30D-05 1.91D-05 3.84D-05 1276.7
d= 0,ls=0.0,diis 5 -392.7049102834 -4.48D-06 4.65D-06 1.92D-06 1283.6
d= 0,ls=0.0,diis 6 -392.7049105250 -2.42D-07 1.92D-06 1.88D-07 1290.7
Total DFT energy = -392.704910525035
One electron energy = -1133.857981802678
Coulomb energy = 488.598557575996
Exchange-Corr. energy = -49.818066158483
Nuclear repulsion energy = 302.372579860130
Numeric. integr. density = 51.999992228644
Total iterative time = 43.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970335D+01
MO Center= -8.5D-01, -2.2D+00, -4.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553966 2 O s 31 0.464430 2 O s
39 0.025418 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960197D+01
MO Center= -3.6D-01, 2.4D+00, -9.7D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553968 5 O s 118 0.464558 5 O s
126 0.028258 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482526D+01
MO Center= 1.1D+00, 6.0D-01, 1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560332 6 N s 147 0.458896 6 N s
155 0.038903 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481975D+01
MO Center= -1.0D+00, 1.6D-01, -1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560317 3 N s 60 0.458915 3 N s
68 0.036988 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479342D+01
MO Center= 9.9D-01, -7.8D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560343 7 N s 176 0.458854 7 N s
184 0.041279 7 N s 188 -0.028732 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069456D+01
MO Center= -2.7D-01, -1.0D+00, 8.5D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566470 1 C s 2 0.453248 1 C s
10 0.069159 1 C s 6 0.027849 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069204D+01
MO Center= -1.1D-01, 1.2D+00, -7.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566525 4 C s 89 0.453270 4 C s
97 0.067903 4 C s 93 0.026685 4 C s
Vector 8 Occ=2.000000D+00 E=-1.268131D+00
MO Center= -5.0D-01, -1.6D+00, 3.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.432895 2 O s 39 0.269315 2 O s
6 0.206286 1 C s 31 -0.148318 2 O s
64 0.127204 3 N s 180 0.127542 7 N s
151 0.101455 6 N s 10 0.095207 1 C s
30 -0.095492 2 O s 2 -0.087565 1 C s
Vector 9 Occ=2.000000D+00 E=-1.208067D+00
MO Center= 6.1D-03, 2.4D-01, 2.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.253804 6 N s 35 0.230735 2 O s
93 -0.212187 4 C s 122 -0.207109 5 O s
64 -0.181679 3 N s 39 0.171292 2 O s
180 -0.161491 7 N s 126 -0.155916 5 O s
97 -0.093533 4 C s 89 0.089013 4 C s
Vector 10 Occ=2.000000D+00 E=-1.141750D+00
MO Center= -4.4D-02, 1.3D+00, -4.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.408275 5 O s 126 0.274518 5 O s
180 -0.197938 7 N s 151 -0.152011 6 N s
118 -0.140561 5 O s 93 0.127969 4 C s
95 0.112103 4 C py 35 0.104208 2 O s
91 0.094292 4 C py 117 -0.090778 5 O s
Vector 11 Occ=2.000000D+00 E=-1.043890D+00
MO Center= -3.6D-01, 1.3D-01, -5.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425583 3 N s 151 -0.229109 6 N s
68 0.183906 3 N s 180 -0.166517 7 N s
60 -0.145532 3 N s 155 -0.121762 6 N s
184 -0.094714 7 N s 59 -0.093742 3 N s
122 -0.080345 5 O s 147 0.080731 6 N s
Vector 12 Occ=2.000000D+00 E=-9.401801D-01
MO Center= 5.4D-01, -6.2D-03, 5.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.303165 6 N s 180 -0.294117 7 N s
6 -0.217741 1 C s 155 0.144845 6 N s
122 -0.141385 5 O s 93 0.134460 4 C s
184 -0.123011 7 N s 35 0.110072 2 O s
147 -0.102011 6 N s 181 0.100274 7 N px
Vector 13 Occ=2.000000D+00 E=-7.750225D-01
MO Center= -2.6D-01, -6.5D-01, 1.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.200579 2 O py 93 -0.186468 4 C s
6 0.162739 1 C s 66 -0.151460 3 N py
33 0.135386 2 O py 7 -0.131208 1 C px
41 0.127786 2 O py 152 0.122522 6 N px
205 -0.115298 8 H s 151 0.112345 6 N s
Vector 14 Occ=2.000000D+00 E=-7.563701D-01
MO Center= -1.9D-01, -7.3D-02, -2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.216102 1 C s 93 0.187023 4 C s
65 0.162867 3 N px 180 -0.161983 7 N s
152 -0.147471 6 N px 215 -0.147868 9 H s
64 -0.137712 3 N s 37 0.123690 2 O py
68 -0.123655 3 N s 153 0.113918 6 N py
Vector 15 Occ=2.000000D+00 E=-6.664474D-01
MO Center= -4.2D-01, -4.3D-01, -2.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.208083 1 C py 66 -0.187163 3 N py
93 -0.159947 4 C s 4 0.135351 1 C py
182 0.128133 7 N py 37 -0.125381 2 O py
62 -0.123057 3 N py 126 0.123621 5 O s
122 0.121103 5 O s 65 0.119453 3 N px
Vector 16 Occ=2.000000D+00 E=-6.413833D-01
MO Center= 4.3D-02, -5.9D-01, 4.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.185185 6 N py 37 -0.142301 2 O py
38 0.141511 2 O pz 6 0.128638 1 C s
205 0.128613 8 H s 39 -0.127625 2 O s
182 -0.126556 7 N py 149 0.121737 6 N py
66 -0.114836 3 N py 181 -0.111788 7 N px
Vector 17 Occ=2.000000D+00 E=-5.964909D-01
MO Center= -2.0D-01, 4.0D-02, -3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.173448 4 C px 152 -0.157135 6 N px
65 -0.150731 3 N px 215 0.137877 9 H s
67 -0.120658 3 N pz 9 -0.119082 1 C pz
90 0.114888 4 C px 38 -0.112348 2 O pz
148 -0.104425 6 N px 61 -0.100184 3 N px
Vector 18 Occ=2.000000D+00 E=-5.930230D-01
MO Center= 1.1D-01, 7.2D-02, -1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.186614 6 N px 65 0.162864 3 N px
225 0.154183 10 H s 9 -0.128782 1 C pz
148 0.125191 6 N px 96 -0.112974 4 C pz
61 0.107873 3 N px 183 -0.103973 7 N pz
69 0.101411 3 N px 224 0.099598 10 H s
Vector 19 Occ=2.000000D+00 E=-5.353326D-01
MO Center= -4.1D-01, -3.9D-01, -8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -0.191491 2 O s 36 0.189260 2 O px
38 0.187576 2 O pz 40 0.142367 2 O px
42 0.142440 2 O pz 124 0.140932 5 O py
126 0.134146 5 O s 32 0.129609 2 O px
35 -0.129882 2 O s 34 0.127149 2 O pz
Vector 20 Occ=2.000000D+00 E=-5.245106D-01
MO Center= -3.2D-01, 1.4D+00, -5.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.269249 5 O s 124 0.262482 5 O py
122 0.204128 5 O s 120 0.185503 5 O py
95 -0.172797 4 C py 93 -0.168455 4 C s
128 0.166177 5 O py 38 -0.152061 2 O pz
42 -0.126541 2 O pz 91 -0.113415 4 C py
Vector 21 Occ=2.000000D+00 E=-4.873725D-01
MO Center= -5.2D-01, -9.0D-01, -1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.309480 2 O px 40 0.264303 2 O px
32 0.208975 2 O px 39 -0.125331 2 O s
42 -0.107494 2 O pz 124 -0.108008 5 O py
9 -0.104953 1 C pz 38 -0.105044 2 O pz
125 0.099033 5 O pz 96 0.098224 4 C pz
Vector 22 Occ=2.000000D+00 E=-4.302776D-01
MO Center= 2.5D-01, 3.7D-01, -1.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.224051 5 O pz 183 -0.203721 7 N pz
129 0.191579 5 O pz 187 -0.165931 7 N pz
154 -0.161979 6 N pz 121 0.150118 5 O pz
96 0.137311 4 C pz 158 -0.137346 6 N pz
179 -0.131428 7 N pz 38 0.125890 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.232366D-01
MO Center= 7.3D-01, -2.1D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.244402 7 N px 180 0.231676 7 N s
184 0.213608 7 N s 185 0.202049 7 N px
177 0.171957 7 N px 182 -0.160490 7 N py
123 0.144346 5 O px 6 -0.135983 1 C s
186 -0.135907 7 N py 127 0.123130 5 O px
Vector 24 Occ=2.000000D+00 E=-3.942315D-01
MO Center= -4.6D-01, 1.3D-01, -4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.320523 3 N pz 71 0.292000 3 N pz
63 0.206519 3 N pz 154 -0.188761 6 N pz
158 -0.171999 6 N pz 38 -0.138871 2 O pz
42 -0.129492 2 O pz 125 -0.128296 5 O pz
150 -0.121160 6 N pz 129 -0.110657 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.538931D-01
MO Center= -1.3D-01, 1.6D+00, -5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362855 5 O px 127 0.330363 5 O px
119 0.246340 5 O px 159 -0.175238 6 N s
184 -0.156522 7 N s 112 0.142213 4 C dxy
66 0.128504 3 N py 182 0.106434 7 N py
153 -0.091846 6 N py 152 0.091101 6 N px
Vector 26 Occ=2.000000D+00 E=-2.922583D-01
MO Center= 3.0D-01, 3.4D-01, 3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245070 6 N pz 154 0.235930 6 N pz
183 -0.223551 7 N pz 125 -0.222371 5 O pz
187 -0.218995 7 N pz 129 -0.206591 5 O pz
9 -0.168684 1 C pz 13 -0.160937 1 C pz
150 0.154132 6 N pz 121 -0.149433 5 O pz
Vector 27 Occ=0.000000D+00 E=-1.372216D-02
MO Center= -8.5D-01, -2.4D+00, 7.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.714995 8 H s 101 1.580853 4 C s
188 1.485025 7 N s 16 -1.365187 1 C py
14 -1.199394 1 C s 72 1.085756 3 N s
217 -0.901980 9 H s 103 -0.534314 4 C py
73 -0.377542 3 N px 227 -0.348980 10 H s
Vector 28 Occ=0.000000D+00 E= 6.179229D-03
MO Center= 1.7D-01, -1.8D-01, 3.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.487275 10 H s 207 1.464330 8 H s
217 -1.382299 9 H s 188 1.034791 7 N s
16 0.889864 1 C py 160 0.686391 6 N px
73 -0.537982 3 N px 161 0.538013 6 N py
226 -0.513736 10 H s 72 0.436177 3 N s
Vector 29 Occ=0.000000D+00 E= 1.171603D-02
MO Center= 2.3D-01, 4.6D-01, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.167084 9 H s 227 -2.155508 10 H s
188 1.877098 7 N s 14 -1.506692 1 C s
73 1.504339 3 N px 160 1.496495 6 N px
101 1.249771 4 C s 159 -1.212521 6 N s
16 -0.791696 1 C py 216 0.756888 9 H s
Vector 30 Occ=0.000000D+00 E= 4.086897D-02
MO Center= -2.7D-01, -6.1D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.193849 1 C py 14 1.754692 1 C s
17 1.411561 1 C pz 72 -1.275763 3 N s
101 -0.970358 4 C s 97 0.925341 4 C s
103 0.866715 4 C py 104 0.848694 4 C pz
160 0.835548 6 N px 43 0.717114 2 O s
Vector 31 Occ=0.000000D+00 E= 4.983737D-02
MO Center= -3.4D-04, -2.3D-01, -1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.997426 1 C s 101 4.893779 4 C s
72 -3.147503 3 N s 188 -3.030799 7 N s
10 1.839808 1 C s 97 1.663551 4 C s
159 -1.535156 6 N s 217 -1.507314 9 H s
227 -1.441321 10 H s 73 -1.354857 3 N px
Vector 32 Occ=0.000000D+00 E= 5.932222D-02
MO Center= -9.5D-01, 6.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.817842 4 C py 15 2.714875 1 C px
16 2.151810 1 C py 101 -2.053344 4 C s
130 -1.972663 5 O s 188 -1.890018 7 N s
159 1.831104 6 N s 72 1.819517 3 N s
43 1.273690 2 O s 207 1.221146 8 H s
Vector 33 Occ=0.000000D+00 E= 6.167098D-02
MO Center= 4.1D-01, -2.3D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.912726 7 N s 15 -3.991643 1 C px
72 -2.413264 3 N s 159 -2.175744 6 N s
16 2.145858 1 C py 101 1.873642 4 C s
217 -1.725602 9 H s 130 -1.591230 5 O s
102 1.579599 4 C px 103 1.277233 4 C py
Vector 34 Occ=0.000000D+00 E= 6.536107D-02
MO Center= -1.3D-01, -5.7D-01, 7.0D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.095952 1 C s 72 -2.364555 3 N s
101 1.671188 4 C s 103 -1.675688 4 C py
43 -1.495493 2 O s 207 -1.487548 8 H s
10 1.175154 1 C s 130 1.004211 5 O s
159 -0.942852 6 N s 188 -0.942040 7 N s
Vector 35 Occ=0.000000D+00 E= 7.994777D-02
MO Center= -2.8D-01, 2.8D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.995067 4 C s 14 3.798276 1 C s
16 3.288453 1 C py 72 -1.994094 3 N s
104 -1.662650 4 C pz 159 1.527140 6 N s
188 -1.521578 7 N s 17 1.474869 1 C pz
103 1.125435 4 C py 190 -0.807287 7 N py
Vector 36 Occ=0.000000D+00 E= 8.640928D-02
MO Center= -1.5D-01, 8.3D-01, -6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.639604 1 C py 72 -2.217165 3 N s
43 1.783779 2 O s 104 -1.726345 4 C pz
207 1.517539 8 H s 130 1.385132 5 O s
14 -1.298001 1 C s 103 -1.184560 4 C py
101 -1.072607 4 C s 188 0.924680 7 N s
Vector 37 Occ=0.000000D+00 E= 9.944617D-02
MO Center= -1.5D-01, -2.6D-01, 3.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.692371 7 N s 14 6.427980 1 C s
101 -6.191566 4 C s 72 5.948349 3 N s
159 4.819049 6 N s 103 3.935603 4 C py
207 -3.105752 8 H s 102 2.948149 4 C px
16 -2.729787 1 C py 161 -2.402945 6 N py
Vector 38 Occ=0.000000D+00 E= 1.087649D-01
MO Center= -1.9D-01, 9.2D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.028774 6 N s 14 7.637513 1 C s
101 -6.818681 4 C s 102 -6.763251 4 C px
72 -3.853951 3 N s 217 -3.252814 9 H s
227 3.101642 10 H s 15 -2.571912 1 C px
103 2.485861 4 C py 43 -2.041402 2 O s
Vector 39 Occ=0.000000D+00 E= 1.199026D-01
MO Center= 1.3D-01, -8.2D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.624737 4 C s 14 -17.023199 1 C s
188 14.119559 7 N s 159 -11.137206 6 N s
16 -10.928236 1 C py 103 -7.788531 4 C py
190 3.600667 7 N py 161 3.421361 6 N py
207 -3.299297 8 H s 43 -2.862878 2 O s
Vector 40 Occ=0.000000D+00 E= 1.346364D-01
MO Center= 5.6D-02, -2.1D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.386648 4 C s 14 -4.825903 1 C s
16 -3.357108 1 C py 103 -2.115018 4 C py
73 -1.915474 3 N px 160 -1.196842 6 N px
159 -1.033240 6 N s 75 0.924489 3 N pz
10 0.919490 1 C s 162 -0.885407 6 N pz
Vector 41 Occ=0.000000D+00 E= 1.396855D-01
MO Center= -2.6D+00, 2.0D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.301558 6 N s 14 7.865691 1 C s
73 -6.359003 3 N px 16 6.046205 1 C py
101 -5.809529 4 C s 188 -5.103117 7 N s
217 -4.817419 9 H s 72 -3.921844 3 N s
10 3.179447 1 C s 160 -2.993826 6 N px
Vector 42 Occ=0.000000D+00 E= 1.449257D-01
MO Center= 1.2D+00, 6.0D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.098384 1 C s 101 -8.346719 4 C s
188 5.411976 7 N s 161 4.931626 6 N py
159 -4.854283 6 N s 160 3.674026 6 N px
190 2.868016 7 N py 103 2.709893 4 C py
227 -2.593546 10 H s 74 2.321559 3 N py
Vector 43 Occ=0.000000D+00 E= 1.532302D-01
MO Center= 1.7D+00, 4.4D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.273032 4 C s 188 -7.037327 7 N s
159 5.669338 6 N s 160 3.904016 6 N px
190 -3.509704 7 N py 227 -3.322988 10 H s
14 -2.989485 1 C s 161 -2.584742 6 N py
73 2.570843 3 N px 10 2.079200 1 C s
Vector 44 Occ=0.000000D+00 E= 1.658780D-01
MO Center= -1.7D-01, -9.2D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.993757 4 C s 16 -9.410050 1 C py
159 -7.281412 6 N s 188 5.611196 7 N s
14 -5.108856 1 C s 103 -4.130831 4 C py
190 3.873206 7 N py 10 3.564997 1 C s
207 -3.014944 8 H s 160 -2.560087 6 N px
Vector 45 Occ=0.000000D+00 E= 1.874028D-01
MO Center= 2.1D-01, -7.8D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.460251 4 C s 14 -3.542334 1 C s
188 -2.718428 7 N s 10 -2.251962 1 C s
190 -2.185427 7 N py 103 -2.153867 4 C py
102 -2.067025 4 C px 74 -1.997615 3 N py
159 1.668024 6 N s 16 -1.179501 1 C py
Vector 46 Occ=0.000000D+00 E= 1.898056D-01
MO Center= 5.7D-01, -4.6D-01, -1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.641447 4 C s 159 -3.212569 6 N s
10 -3.147513 1 C s 189 -2.841685 7 N px
188 2.775697 7 N s 15 2.497303 1 C px
160 2.346696 6 N px 101 2.127737 4 C s
206 -2.032522 8 H s 43 1.886572 2 O s
Vector 47 Occ=0.000000D+00 E= 2.035308D-01
MO Center= 5.4D-01, -7.2D-01, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.976623 4 C s 72 -2.578025 3 N s
43 -2.532856 2 O s 191 2.267410 7 N pz
162 -2.162008 6 N pz 16 -1.482279 1 C py
97 1.356872 4 C s 189 -1.354706 7 N px
46 -1.255441 2 O pz 188 1.253954 7 N s
Vector 48 Occ=0.000000D+00 E= 2.090128D-01
MO Center= -3.6D-01, -1.0D-01, 8.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.229907 4 C s 72 -10.893415 3 N s
159 -7.346165 6 N s 97 4.445855 4 C s
16 -3.687896 1 C py 103 -3.438833 4 C py
10 3.022223 1 C s 43 -2.121760 2 O s
207 -1.853070 8 H s 190 1.748842 7 N py
Vector 49 Occ=0.000000D+00 E= 2.227561D-01
MO Center= -2.0D-01, -4.6D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.604380 1 C s 16 5.227288 1 C py
72 -4.042859 3 N s 188 -3.311374 7 N s
97 2.659245 4 C s 10 2.515856 1 C s
159 -2.261137 6 N s 17 -2.244281 1 C pz
206 2.249102 8 H s 75 1.982690 3 N pz
Vector 50 Occ=0.000000D+00 E= 2.307390D-01
MO Center= -3.3D-01, -2.3D-01, -2.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 5.593726 3 N py 14 5.502457 1 C s
16 5.016315 1 C py 101 -3.978205 4 C s
15 -3.893881 1 C px 190 -3.675050 7 N py
160 3.179518 6 N px 102 2.748726 4 C px
103 1.915202 4 C py 72 -1.715772 3 N s
Vector 51 Occ=0.000000D+00 E= 2.405543D-01
MO Center= -2.4D-01, -5.3D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.031321 6 N s 72 -5.521277 3 N s
101 -3.536131 4 C s 226 -3.092273 10 H s
190 -2.862757 7 N py 16 2.312606 1 C py
102 -2.290741 4 C px 17 -1.932299 1 C pz
189 -1.856434 7 N px 206 1.822822 8 H s
Vector 52 Occ=0.000000D+00 E= 2.485260D-01
MO Center= -2.0D-01, -1.1D+00, 1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.011048 1 C s 159 -7.294520 6 N s
188 6.772866 7 N s 161 6.266742 6 N py
16 6.066936 1 C py 10 4.895760 1 C s
101 -4.658423 4 C s 73 -3.648489 3 N px
15 3.596262 1 C px 97 2.969671 4 C s
Vector 53 Occ=0.000000D+00 E= 2.597749D-01
MO Center= -3.4D-01, -6.2D-01, 4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.648631 6 N s 188 -10.249457 7 N s
101 -8.694962 4 C s 14 7.865796 1 C s
16 7.783949 1 C py 190 -7.438040 7 N py
72 -5.104117 3 N s 43 -4.022069 2 O s
161 -3.193594 6 N py 10 3.176245 1 C s
Vector 54 Occ=0.000000D+00 E= 2.692636D-01
MO Center= 5.8D-02, 1.7D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -4.778765 3 N px 14 4.568264 1 C s
216 -4.516443 9 H s 226 -3.974979 10 H s
10 3.074131 1 C s 74 2.794164 3 N py
160 2.798983 6 N px 97 2.643883 4 C s
188 -2.494022 7 N s 159 2.286323 6 N s
Vector 55 Occ=0.000000D+00 E= 2.773235D-01
MO Center= -3.1D-01, -1.6D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.983471 6 N s 14 -6.282068 1 C s
101 5.988087 4 C s 72 4.989236 3 N s
206 -4.505244 8 H s 216 -4.165731 9 H s
73 -4.096570 3 N px 97 3.319115 4 C s
43 3.230909 2 O s 188 -3.011520 7 N s
Vector 56 Occ=0.000000D+00 E= 2.875595D-01
MO Center= 9.3D-02, 5.0D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.349502 7 N s 159 -20.309319 6 N s
14 -10.009328 1 C s 101 9.155517 4 C s
190 7.281476 7 N py 161 6.852274 6 N py
10 -3.569818 1 C s 160 3.454775 6 N px
74 -3.125941 3 N py 184 -2.952338 7 N s
Vector 57 Occ=0.000000D+00 E= 2.973063D-01
MO Center= -1.4D-01, -1.2D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.498395 3 N s 161 -6.456813 6 N py
188 -5.165638 7 N s 102 4.921759 4 C px
216 -4.872756 9 H s 43 -4.378731 2 O s
101 4.215566 4 C s 73 -3.778547 3 N px
14 -3.681203 1 C s 189 -3.270243 7 N px
Vector 58 Occ=0.000000D+00 E= 3.057963D-01
MO Center= -1.9D-01, -2.5D-01, -8.2D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.042898 7 N s 72 6.932682 3 N s
101 -6.487920 4 C s 190 5.193705 7 N py
161 4.289052 6 N py 14 3.765152 1 C s
43 -3.646217 2 O s 97 -3.395635 4 C s
159 -3.190508 6 N s 16 -2.746010 1 C py
Vector 59 Occ=0.000000D+00 E= 3.226154D-01
MO Center= -3.7D-01, 1.6D+00, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.306855 7 N s 159 -4.776394 6 N s
104 -3.339774 4 C pz 43 -2.925884 2 O s
17 2.765988 1 C pz 133 2.467158 5 O pz
16 -2.273994 1 C py 190 2.255621 7 N py
206 2.136765 8 H s 46 -2.020180 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.330591D-01
MO Center= 1.5D-01, 3.1D-01, 7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.037239 7 N s 72 -8.499789 3 N s
73 -7.967229 3 N px 160 -5.152944 6 N px
216 -4.464036 9 H s 14 -4.070220 1 C s
226 4.034525 10 H s 101 3.907844 4 C s
217 -3.067017 9 H s 190 2.970280 7 N py
Vector 61 Occ=0.000000D+00 E= 3.400876D-01
MO Center= -2.9D-02, 1.2D+00, -5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.540612 6 N s 188 -27.182046 7 N s
14 11.156410 1 C s 101 -10.991786 4 C s
190 -8.579708 7 N py 161 -7.217995 6 N py
103 5.749299 4 C py 97 -4.795719 4 C s
102 -3.817931 4 C px 226 -3.594566 10 H s
Vector 62 Occ=0.000000D+00 E= 3.448442D-01
MO Center= -5.5D-03, 2.0D+00, -6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.245595 6 N s 101 -23.883475 4 C s
14 22.663913 1 C s 188 -21.709923 7 N s
103 11.438177 4 C py 16 11.361818 1 C py
97 -6.073810 4 C s 161 -6.098918 6 N py
160 -5.922468 6 N px 190 -5.272685 7 N py
Vector 63 Occ=0.000000D+00 E= 3.565308D-01
MO Center= 2.4D-01, 3.4D-01, -9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.864741 6 N s 188 -20.164919 7 N s
101 -19.090041 4 C s 14 15.603616 1 C s
16 13.559792 1 C py 190 -9.598699 7 N py
103 7.390463 4 C py 130 7.039489 5 O s
161 -6.939033 6 N py 72 -5.394051 3 N s
Vector 64 Occ=0.000000D+00 E= 3.733301D-01
MO Center= -2.1D-01, -9.1D-01, 1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.095139 2 O s 188 -11.389107 7 N s
160 -5.952847 6 N px 101 -5.890990 4 C s
159 5.765442 6 N s 97 -5.239337 4 C s
16 4.035858 1 C py 74 3.645055 3 N py
226 3.562280 10 H s 189 3.319110 7 N px
Vector 65 Occ=0.000000D+00 E= 3.871982D-01
MO Center= -1.9D-01, -3.5D-02, 1.0D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.839964 3 N s 160 7.810555 6 N px
10 -7.168146 1 C s 159 -7.134086 6 N s
73 6.419490 3 N px 101 -5.781338 4 C s
226 -4.776861 10 H s 16 3.670845 1 C py
184 3.627650 7 N s 102 3.114338 4 C px
Vector 66 Occ=0.000000D+00 E= 3.996345D-01
MO Center= -5.3D-01, 1.3D+00, -7.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.116078 5 O s 74 -5.651230 3 N py
188 -4.735434 7 N s 43 -4.402755 2 O s
97 -4.388569 4 C s 132 -3.749478 5 O py
161 -3.139514 6 N py 72 2.212220 3 N s
73 2.145662 3 N px 15 2.017687 1 C px
Vector 67 Occ=0.000000D+00 E= 4.707515D-01
MO Center= -4.2D-01, 8.1D-03, -1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.089253 6 N s 216 -6.112061 9 H s
101 -4.933439 4 C s 73 -4.802717 3 N px
130 3.949713 5 O s 12 3.323523 1 C py
99 -2.982259 4 C py 43 2.910795 2 O s
69 -2.681675 3 N px 68 -2.598663 3 N s
Vector 68 Occ=0.000000D+00 E= 5.004419D-01
MO Center= 7.3D-02, 3.1D-02, -7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.648218 6 N s 188 -13.001791 7 N s
10 8.273492 1 C s 97 -7.735392 4 C s
101 -6.301621 4 C s 14 5.957208 1 C s
190 -5.227858 7 N py 161 -4.106434 6 N py
130 3.496693 5 O s 74 3.093399 3 N py
Vector 69 Occ=0.000000D+00 E= 5.171367D-01
MO Center= -2.9D-01, -1.1D+00, 2.9D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.848882 6 N s 10 8.868664 1 C s
188 -8.498602 7 N s 97 -7.567009 4 C s
43 -3.897357 2 O s 101 -3.896858 4 C s
190 -3.644653 7 N py 14 3.597522 1 C s
130 3.338968 5 O s 226 -3.201856 10 H s
Vector 70 Occ=0.000000D+00 E= 5.411285D-01
MO Center= -3.8D-02, 2.9D-02, -3.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.744941 4 C s 159 -9.001669 6 N s
101 7.277523 4 C s 10 6.860115 1 C s
72 -4.943224 3 N s 188 3.836610 7 N s
93 -3.155172 4 C s 190 2.468908 7 N py
99 -2.385914 4 C py 16 -2.348665 1 C py
Vector 71 Occ=0.000000D+00 E= 5.438414D-01
MO Center= -2.5D-01, -7.8D-01, 2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.349186 1 C s 97 7.547512 4 C s
188 -5.830908 7 N s 14 4.601880 1 C s
73 -4.054114 3 N px 11 3.981014 1 C px
184 -3.553026 7 N s 216 -2.961815 9 H s
74 -2.767492 3 N py 159 2.737632 6 N s
Vector 72 Occ=0.000000D+00 E= 5.685250D-01
MO Center= -1.5D-01, -6.6D-01, 2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.392906 1 C s 72 -8.535237 3 N s
97 6.935414 4 C s 14 6.849056 1 C s
188 -5.865312 7 N s 6 -4.807864 1 C s
68 -3.941982 3 N s 12 3.575919 1 C py
159 3.474894 6 N s 16 3.221020 1 C py
Vector 73 Occ=0.000000D+00 E= 6.007058D-01
MO Center= 2.6D-01, -4.2D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.989718 3 N s 68 5.954675 3 N s
99 5.150545 4 C py 188 5.013587 7 N s
10 -4.584370 1 C s 14 -4.495948 1 C s
155 3.721710 6 N s 130 -3.526709 5 O s
12 -3.291485 1 C py 43 -3.145515 2 O s
Vector 74 Occ=0.000000D+00 E= 6.130788D-01
MO Center= 1.0D-01, -3.4D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.327006 7 N s 97 9.980927 4 C s
159 -9.164164 6 N s 101 7.693044 4 C s
14 -6.972609 1 C s 10 -5.645027 1 C s
72 4.354722 3 N s 160 4.176403 6 N px
16 -4.094556 1 C py 190 4.000149 7 N py
Vector 75 Occ=0.000000D+00 E= 6.332046D-01
MO Center= -2.2D-01, -4.8D-01, -4.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.950391 4 C s 72 -8.341289 3 N s
68 -5.486272 3 N s 99 -4.994938 4 C py
16 4.947109 1 C py 159 -4.190482 6 N s
188 3.989954 7 N s 10 -3.453108 1 C s
155 -3.160955 6 N s 43 3.033572 2 O s
Vector 76 Occ=0.000000D+00 E= 6.494568D-01
MO Center= -1.5D-01, 7.7D-01, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.944895 4 C s 10 -5.993727 1 C s
188 5.350094 7 N s 159 -4.961332 6 N s
99 -3.921385 4 C py 43 3.292126 2 O s
161 2.868775 6 N py 155 -2.650493 6 N s
160 2.567863 6 N px 100 2.235166 4 C pz
Vector 77 Occ=0.000000D+00 E= 6.582195D-01
MO Center= -1.8D-01, 9.8D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.517203 6 N s 97 -7.768905 4 C s
216 6.958897 9 H s 102 -5.689672 4 C px
72 -5.649243 3 N s 73 5.637513 3 N px
226 -5.092543 10 H s 98 -4.803844 4 C px
161 4.502302 6 N py 101 -4.252139 4 C s
Vector 78 Occ=0.000000D+00 E= 6.654102D-01
MO Center= 2.5D-01, -1.0D-01, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.904188 4 C s 11 -5.209628 1 C px
188 3.609249 7 N s 184 3.489853 7 N s
72 -3.462903 3 N s 43 -3.000022 2 O s
189 -2.836621 7 N px 39 -2.809724 2 O s
130 -2.664700 5 O s 216 2.630514 9 H s
Vector 79 Occ=0.000000D+00 E= 6.940469D-01
MO Center= -5.8D-01, -1.0D+00, 2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.394059 3 N s 14 -6.744868 1 C s
10 -6.148740 1 C s 184 -4.264543 7 N s
68 -3.478010 3 N s 159 3.196808 6 N s
6 2.717748 1 C s 73 2.700799 3 N px
155 -2.569208 6 N s 99 2.104749 4 C py
Vector 80 Occ=0.000000D+00 E= 7.179740D-01
MO Center= -2.3D-01, 1.7D-01, 4.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.816366 4 C s 14 -4.481395 1 C s
97 4.028081 4 C s 72 -3.299632 3 N s
10 2.567247 1 C s 159 2.559546 6 N s
12 2.295059 1 C py 73 -2.160184 3 N px
130 -2.135198 5 O s 216 -1.943941 9 H s
Vector 81 Occ=0.000000D+00 E= 7.221298D-01
MO Center= 5.2D-02, 6.0D-01, -9.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.905336 1 C py 43 4.645829 2 O s
130 4.383351 5 O s 99 -3.773812 4 C py
160 3.517251 6 N px 97 -3.391813 4 C s
226 -3.314976 10 H s 72 -3.113554 3 N s
16 3.090480 1 C py 10 -2.871864 1 C s
Vector 82 Occ=0.000000D+00 E= 7.303306D-01
MO Center= -3.5D-01, 7.2D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.572319 4 C s 101 8.362779 4 C s
72 -7.270873 3 N s 98 -4.824827 4 C px
155 4.773339 6 N s 14 -4.284088 1 C s
130 -4.045913 5 O s 10 3.926152 1 C s
73 -3.555926 3 N px 103 -3.024185 4 C py
Vector 83 Occ=0.000000D+00 E= 7.523773D-01
MO Center= 7.6D-02, -1.8D-02, 2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.943173 3 N s 14 5.708513 1 C s
101 -5.295518 4 C s 99 -3.631593 4 C py
72 -3.552014 3 N s 98 -2.791147 4 C px
159 2.698583 6 N s 39 -2.509167 2 O s
16 2.385184 1 C py 184 2.212815 7 N s
Vector 84 Occ=0.000000D+00 E= 7.628610D-01
MO Center= -7.0D-02, 2.6D-01, -3.2D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.289425 4 C s 159 -5.604992 6 N s
99 4.911041 4 C py 43 4.489098 2 O s
155 4.453491 6 N s 14 -4.279710 1 C s
68 3.989140 3 N s 11 3.879372 1 C px
12 3.607977 1 C py 188 -3.160939 7 N s
Vector 85 Occ=0.000000D+00 E= 7.828227D-01
MO Center= 8.3D-01, 1.5D-01, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.206809 6 N s 155 -5.424388 6 N s
160 -4.500711 6 N px 97 -3.787064 4 C s
226 3.367792 10 H s 72 -3.190135 3 N s
161 -2.666406 6 N py 73 -2.189808 3 N px
151 2.128619 6 N s 184 -2.010312 7 N s
Vector 86 Occ=0.000000D+00 E= 7.977624D-01
MO Center= -1.7D-01, -4.1D-01, 9.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.616636 2 O s 12 3.975227 1 C py
68 -3.087207 3 N s 184 -2.941719 7 N s
97 -2.734831 4 C s 99 1.936737 4 C py
161 -1.927650 6 N py 155 -1.896081 6 N s
188 -1.753557 7 N s 226 1.602733 10 H s
Vector 87 Occ=0.000000D+00 E= 8.269796D-01
MO Center= 3.2D-01, -2.0D-01, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.404364 7 N s 159 -11.574237 6 N s
97 6.992449 4 C s 101 6.737462 4 C s
14 -6.614168 1 C s 161 3.165250 6 N py
68 -3.119677 3 N s 43 -2.779114 2 O s
160 2.716370 6 N px 184 -2.525446 7 N s
Vector 88 Occ=0.000000D+00 E= 8.306187D-01
MO Center= -2.9D-01, -2.4D-01, -1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.367816 3 N s 97 -7.799928 4 C s
72 -7.670515 3 N s 10 -4.802638 1 C s
184 -4.816388 7 N s 160 -4.726752 6 N px
159 4.511465 6 N s 226 3.981377 10 H s
64 -3.805302 3 N s 130 3.597884 5 O s
Vector 89 Occ=0.000000D+00 E= 8.429953D-01
MO Center= 4.9D-02, 2.7D-01, -5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.433118 1 C s 184 -8.085024 7 N s
73 -7.496086 3 N px 155 -7.217770 6 N s
72 -6.328926 3 N s 97 6.340906 4 C s
216 -5.625223 9 H s 159 5.419808 6 N s
160 -5.402107 6 N px 14 2.496533 1 C s
Vector 90 Occ=0.000000D+00 E= 8.474740D-01
MO Center= 7.1D-01, -6.7D-01, 4.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.227583 7 N s 159 -14.419412 6 N s
14 -6.959162 1 C s 101 6.120790 4 C s
184 -4.851728 7 N s 10 -4.467079 1 C s
97 2.842460 4 C s 161 2.626734 6 N py
72 -2.551355 3 N s 99 -2.507211 4 C py
Vector 91 Occ=0.000000D+00 E= 8.599481D-01
MO Center= 6.1D-01, -9.7D-02, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.597926 6 N s 188 -8.614097 7 N s
97 -5.054567 4 C s 160 -4.286077 6 N px
101 -4.132943 4 C s 14 3.543009 1 C s
72 -3.239896 3 N s 161 -3.217894 6 N py
155 -2.770910 6 N s 226 2.777810 10 H s
Vector 92 Occ=0.000000D+00 E= 8.847238D-01
MO Center= 6.6D-02, -4.5D-01, 1.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.927474 6 N s 155 -8.553261 6 N s
188 -7.408006 7 N s 101 -7.017135 4 C s
14 5.491712 1 C s 16 4.796190 1 C py
184 4.613509 7 N s 97 4.422253 4 C s
190 -4.110228 7 N py 186 4.066769 7 N py
Vector 93 Occ=0.000000D+00 E= 9.350513D-01
MO Center= 2.7D-02, -9.0D-02, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.139310 7 N s 155 -13.141372 6 N s
10 -8.336769 1 C s 101 -7.817885 4 C s
159 7.598435 6 N s 14 7.027709 1 C s
188 -6.708892 7 N s 98 5.213627 4 C px
11 -4.928729 1 C px 16 4.504855 1 C py
Vector 94 Occ=0.000000D+00 E= 9.473680D-01
MO Center= 2.4D-02, -5.3D-01, 5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.033078 2 O s 205 -1.726242 8 H s
160 1.639017 6 N px 43 -1.611872 2 O s
71 -1.469772 3 N pz 97 1.332412 4 C s
158 1.323742 6 N pz 187 -1.320163 7 N pz
42 1.158282 2 O pz 226 -1.149246 10 H s
Vector 95 Occ=0.000000D+00 E= 9.620454D-01
MO Center= 3.2D-01, -8.5D-01, 7.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.058241 6 N s 188 -14.617567 7 N s
14 7.209779 1 C s 101 -7.124904 4 C s
155 -6.530181 6 N s 190 -4.988456 7 N py
16 4.660759 1 C py 10 4.425734 1 C s
68 -4.328942 3 N s 99 -4.258030 4 C py
Vector 96 Occ=0.000000D+00 E= 9.670852D-01
MO Center= 7.1D-02, -1.6D-01, 2.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.245576 7 N s 184 -9.007193 7 N s
159 -8.674241 6 N s 43 7.323164 2 O s
155 6.555712 6 N s 12 6.107241 1 C py
130 -5.444264 5 O s 99 5.232381 4 C py
190 3.757493 7 N py 161 3.696159 6 N py
Vector 97 Occ=0.000000D+00 E= 9.930163D-01
MO Center= -1.8D-01, 6.5D-02, -2.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.696147 4 C s 68 -6.934037 3 N s
10 6.554607 1 C s 99 -6.053295 4 C py
155 -5.576375 6 N s 184 -5.380290 7 N s
69 -4.954046 3 N px 72 -3.271951 3 N s
12 3.119857 1 C py 11 3.023623 1 C px
Vector 98 Occ=0.000000D+00 E= 1.035508D+00
MO Center= -2.9D-01, -1.4D-01, 1.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.341478 4 C s 10 6.636809 1 C s
68 -5.718831 3 N s 155 -5.533394 6 N s
43 -4.941577 2 O s 99 -4.109858 4 C py
101 4.064034 4 C s 69 -3.663872 3 N px
72 -3.158457 3 N s 188 2.923367 7 N s
Vector 99 Occ=0.000000D+00 E= 1.043901D+00
MO Center= -3.7D-01, -2.0D-01, -5.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.668793 2 O s 184 4.112520 7 N s
10 -3.837787 1 C s 126 3.761339 5 O s
69 3.120027 3 N px 72 2.452833 3 N s
155 2.435557 6 N s 114 -2.417758 4 C dyy
128 -2.247074 5 O py 40 2.127593 2 O px
Vector 100 Occ=0.000000D+00 E= 1.083374D+00
MO Center= -3.6D-02, 8.7D-01, 9.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.174756 4 C py 130 -5.185019 5 O s
69 4.613286 3 N px 68 3.231734 3 N s
10 -3.202455 1 C s 184 2.877005 7 N s
101 -2.686211 4 C s 128 2.636383 5 O py
14 2.519630 1 C s 126 -2.481150 5 O s
Vector 101 Occ=0.000000D+00 E= 1.095498D+00
MO Center= -1.9D-01, -2.7D-01, -9.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.596902 7 N s 159 7.367073 6 N s
184 -7.351709 7 N s 68 5.605680 3 N s
156 -5.624744 6 N px 99 5.247383 4 C py
97 -5.127289 4 C s 11 4.260987 1 C px
155 4.067607 6 N s 101 -3.982588 4 C s
Vector 102 Occ=0.000000D+00 E= 1.105984D+00
MO Center= -2.2D-01, -4.0D-02, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.450464 7 N s 43 5.264761 2 O s
69 -4.693308 3 N px 12 3.500440 1 C py
10 3.069866 1 C s 68 -2.845091 3 N s
72 -2.843744 3 N s 39 -2.592147 2 O s
215 -2.440664 9 H s 11 2.218816 1 C px
Vector 103 Occ=0.000000D+00 E= 1.106641D+00
MO Center= -5.7D-01, -1.2D+00, -2.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -6.895950 4 C s 43 6.386541 2 O s
16 6.126489 1 C py 14 5.675942 1 C s
188 -5.463877 7 N s 97 5.386509 4 C s
103 2.957666 4 C py 126 -2.780253 5 O s
68 -2.601817 3 N s 155 -2.577483 6 N s
Vector 104 Occ=0.000000D+00 E= 1.150966D+00
MO Center= -6.4D-01, -5.5D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.305550 1 C s 184 -5.387267 7 N s
159 3.238101 6 N s 39 3.122194 2 O s
12 2.392712 1 C py 11 2.259338 1 C px
72 -2.019803 3 N s 14 1.913404 1 C s
42 1.910452 2 O pz 130 -1.853429 5 O s
Vector 105 Occ=0.000000D+00 E= 1.178521D+00
MO Center= -3.8D-01, 2.7D-01, 2.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.895217 7 N s 39 -6.744712 2 O s
12 -5.156359 1 C py 11 -4.889939 1 C px
10 -3.731410 1 C s 130 3.228790 5 O s
126 -2.216311 5 O s 97 -2.032384 4 C s
226 2.026976 10 H s 69 1.975526 3 N px
Vector 106 Occ=0.000000D+00 E= 1.198284D+00
MO Center= -8.4D-02, 4.9D-01, -2.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.191696 1 C s 184 -7.696118 7 N s
97 -6.696777 4 C s 68 5.248824 3 N s
99 4.759769 4 C py 155 4.237159 6 N s
11 4.110830 1 C px 126 -3.370461 5 O s
188 -3.004980 7 N s 159 2.438444 6 N s
Vector 107 Occ=0.000000D+00 E= 1.219887D+00
MO Center= -8.6D-02, 7.2D-01, 6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.655460 1 C s 68 -3.407839 3 N s
97 3.036058 4 C s 157 -2.417374 6 N py
39 -2.077265 2 O s 11 -1.940929 1 C px
41 -1.742458 2 O py 102 1.622948 4 C px
98 1.554864 4 C px 74 1.485903 3 N py
Vector 108 Occ=0.000000D+00 E= 1.227243D+00
MO Center= -3.2D-01, 1.5D+00, -2.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.599773 4 C s 68 6.416607 3 N s
184 -3.388046 7 N s 11 2.795611 1 C px
155 2.666466 6 N s 156 -2.540369 6 N px
14 -1.947545 1 C s 10 -1.848776 1 C s
12 -1.788710 1 C py 99 1.757517 4 C py
Vector 109 Occ=0.000000D+00 E= 1.253203D+00
MO Center= -1.5D-01, 1.5D+00, -8.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.966262 4 C s 188 5.319426 7 N s
126 -4.272009 5 O s 101 3.641901 4 C s
10 -3.442113 1 C s 14 -3.317154 1 C s
159 -3.241711 6 N s 157 -2.808039 6 N py
39 2.461353 2 O s 127 -2.281848 5 O px
Vector 110 Occ=0.000000D+00 E= 1.272366D+00
MO Center= -4.2D-02, -3.4D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.311843 7 N s 68 5.818947 3 N s
97 -5.767098 4 C s 11 4.610371 1 C px
155 3.698252 6 N s 10 -3.631705 1 C s
72 2.508091 3 N s 41 2.241051 2 O py
156 -2.057817 6 N px 185 1.884775 7 N px
Vector 111 Occ=0.000000D+00 E= 1.289085D+00
MO Center= -3.9D-01, 5.3D-02, -6.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.530427 2 O s 12 6.813107 1 C py
11 6.395479 1 C px 126 -5.929600 5 O s
98 -5.318275 4 C px 159 -5.177988 6 N s
155 5.128845 6 N s 70 -4.556604 3 N py
184 -4.494636 7 N s 68 -4.242119 3 N s
Vector 112 Occ=0.000000D+00 E= 1.325555D+00
MO Center= 8.9D-02, -2.3D-03, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.445999 1 C s 97 -11.703876 4 C s
159 11.538384 6 N s 184 9.695653 7 N s
188 -9.700257 7 N s 157 6.253302 6 N py
155 -5.229409 6 N s 68 -4.492780 3 N s
72 -4.305747 3 N s 70 4.281587 3 N py
Vector 113 Occ=0.000000D+00 E= 1.344232D+00
MO Center= -2.1D-01, -2.0D-01, 3.1D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.222233 1 C py 126 -7.535115 5 O s
39 7.141134 2 O s 184 -5.972737 7 N s
99 5.359213 4 C py 70 4.926247 3 N py
68 -4.889788 3 N s 157 -3.963362 6 N py
69 -3.186338 3 N px 43 3.104895 2 O s
Vector 114 Occ=0.000000D+00 E= 1.371102D+00
MO Center= 6.2D-02, 8.6D-02, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.950832 4 C s 126 -2.864469 5 O s
10 -2.608737 1 C s 188 2.326475 7 N s
159 -2.290503 6 N s 160 1.880838 6 N px
99 1.800009 4 C py 39 1.408328 2 O s
226 -1.413333 10 H s 70 -1.399181 3 N py
Vector 115 Occ=0.000000D+00 E= 1.378711D+00
MO Center= -2.2D-01, -1.4D+00, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.805934 7 N s 157 2.698167 6 N py
206 2.709373 8 H s 97 -2.542711 4 C s
10 -1.882081 1 C s 14 -1.549110 1 C s
39 -1.554050 2 O s 98 -1.538292 4 C px
159 1.300421 6 N s 69 1.166383 3 N px
Vector 116 Occ=0.000000D+00 E= 1.430348D+00
MO Center= 1.1D-01, 4.2D-01, -3.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.585169 1 C s 99 10.977974 4 C py
126 -9.532722 5 O s 97 8.488895 4 C s
68 6.938575 3 N s 155 5.672227 6 N s
130 -5.484090 5 O s 184 -4.882406 7 N s
6 -4.813130 1 C s 27 -4.101892 1 C dyy
Vector 117 Occ=0.000000D+00 E= 1.446131D+00
MO Center= -5.4D-01, 4.1D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.924829 9 H s 155 4.477035 6 N s
10 -4.226244 1 C s 73 4.184892 3 N px
226 -4.155692 10 H s 98 -3.921058 4 C px
72 -3.194403 3 N s 69 3.114024 3 N px
215 2.997921 9 H s 159 2.837662 6 N s
Vector 118 Occ=0.000000D+00 E= 1.458585D+00
MO Center= -4.9D-01, -3.7D-02, -8.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.223267 4 C py 126 -8.180086 5 O s
155 5.802725 6 N s 159 5.642756 6 N s
156 -5.447197 6 N px 98 -3.904233 4 C px
39 -3.791122 2 O s 68 3.317986 3 N s
97 -3.239755 4 C s 10 -3.210253 1 C s
Vector 119 Occ=0.000000D+00 E= 1.481479D+00
MO Center= 1.3D-01, -1.5D-01, 1.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.327956 6 N s 126 -5.183306 5 O s
10 4.683209 1 C s 97 -3.960018 4 C s
188 -3.844773 7 N s 39 3.779227 2 O s
99 3.746776 4 C py 98 -2.847724 4 C px
184 -2.799118 7 N s 155 2.719317 6 N s
Vector 120 Occ=0.000000D+00 E= 1.517477D+00
MO Center= 2.2D-01, 7.3D-01, -6.1D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.130965 7 N s 126 4.136571 5 O s
157 4.121702 6 N py 97 3.542333 4 C s
12 -3.316620 1 C py 155 -3.067345 6 N s
114 -2.850650 4 C dyy 186 2.808266 7 N py
93 -2.722206 4 C s 156 -2.464988 6 N px
Vector 121 Occ=0.000000D+00 E= 1.548133D+00
MO Center= -4.4D-02, 9.4D-01, -6.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.838213 4 C s 101 6.776588 4 C s
72 -6.072372 3 N s 93 -5.913532 4 C s
10 5.723509 1 C s 159 -5.253281 6 N s
111 -5.136271 4 C dxx 70 4.925134 3 N py
126 4.914282 5 O s 114 -4.368505 4 C dyy
Vector 122 Occ=0.000000D+00 E= 1.569660D+00
MO Center= 2.5D-01, -1.0D-01, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.371226 1 C s 14 5.164513 1 C s
156 -4.754978 6 N px 98 -4.433077 4 C px
155 4.384597 6 N s 70 -4.269386 3 N py
188 -4.149315 7 N s 24 -3.973682 1 C dxx
6 -3.943118 1 C s 126 -3.909615 5 O s
Vector 123 Occ=0.000000D+00 E= 1.572532D+00
MO Center= -3.2D-01, -1.3D-01, -3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 19.496662 4 C s 68 -11.877449 3 N s
99 -9.666887 4 C py 10 9.196773 1 C s
69 -9.111212 3 N px 72 -7.947326 3 N s
156 5.932507 6 N px 155 -5.752862 6 N s
215 -4.674368 9 H s 12 4.485579 1 C py
Vector 124 Occ=0.000000D+00 E= 1.608428D+00
MO Center= -2.9D-01, 2.0D-01, 2.7D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.751948 6 N s 99 4.284482 4 C py
156 -4.176046 6 N px 97 -3.983377 4 C s
126 -3.874415 5 O s 98 -3.237401 4 C px
188 -3.066841 7 N s 159 3.000955 6 N s
11 2.255681 1 C px 151 -2.013917 6 N s
Vector 125 Occ=0.000000D+00 E= 1.645191D+00
MO Center= 1.5D-01, -1.2D-01, -2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.770099 6 N s 184 5.134394 7 N s
156 -3.714432 6 N px 11 -3.176691 1 C px
70 3.133840 3 N py 68 -2.973405 3 N s
101 2.968195 4 C s 14 -2.556806 1 C s
126 2.481173 5 O s 93 -2.337762 4 C s
Vector 126 Occ=0.000000D+00 E= 1.663415D+00
MO Center= 1.1D-01, 1.4D-01, 8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.187553 3 N s 39 3.922810 2 O s
11 2.356208 1 C px 69 2.256837 3 N px
10 -2.123449 1 C s 72 2.072175 3 N s
26 2.061749 1 C dxz 99 1.971456 4 C py
184 -1.703203 7 N s 200 1.664706 7 N dxz
Vector 127 Occ=0.000000D+00 E= 1.723028D+00
MO Center= 4.9D-01, 2.0D-01, 3.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.950900 7 N s 10 -2.258280 1 C s
68 1.688742 3 N s 202 -1.582688 7 N dyz
11 -1.565367 1 C px 173 -1.504232 6 N dyz
39 -1.459077 2 O s 126 1.400729 5 O s
188 1.295591 7 N s 157 1.209051 6 N py
Vector 128 Occ=0.000000D+00 E= 1.738696D+00
MO Center= -1.3D-01, 1.1D+00, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.987757 3 N s 12 -6.157259 1 C py
69 5.700430 3 N px 10 -4.447390 1 C s
72 3.883652 3 N s 39 -3.297756 2 O s
184 3.265863 7 N s 215 2.966905 9 H s
156 -2.943503 6 N px 97 -2.824194 4 C s
Vector 129 Occ=0.000000D+00 E= 1.815746D+00
MO Center= -6.2D-02, -2.4D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.945012 3 N s 97 -6.627299 4 C s
10 -4.631590 1 C s 184 3.652351 7 N s
69 3.021508 3 N px 157 2.857662 6 N py
99 2.294747 4 C py 70 -2.159392 3 N py
64 -2.123958 3 N s 98 -1.995823 4 C px
Vector 130 Occ=0.000000D+00 E= 1.842445D+00
MO Center= -4.5D-01, -3.4D-01, -2.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.012438 4 C s 159 -3.685921 6 N s
155 -3.572416 6 N s 101 3.540556 4 C s
14 -2.544768 1 C s 98 2.449762 4 C px
83 2.428041 3 N dxy 70 2.331871 3 N py
188 1.813520 7 N s 10 1.746017 1 C s
Vector 131 Occ=0.000000D+00 E= 1.886486D+00
MO Center= 2.1D-01, -2.7D-01, 3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.643762 7 N s 10 -9.372397 1 C s
11 -5.541320 1 C px 14 -4.957856 1 C s
69 4.332890 3 N px 185 -4.079468 7 N px
101 3.906254 4 C s 12 -3.578155 1 C py
188 3.575337 7 N s 68 3.467399 3 N s
Vector 132 Occ=0.000000D+00 E= 1.932135D+00
MO Center= 4.5D-01, -5.6D-01, 7.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.699334 7 N s 155 -8.626568 6 N s
186 6.271403 7 N py 10 -5.487413 1 C s
157 5.195729 6 N py 188 -4.867702 7 N s
159 4.443677 6 N s 12 -4.108829 1 C py
101 -3.731791 4 C s 180 -3.605776 7 N s
Vector 133 Occ=0.000000D+00 E= 1.963113D+00
MO Center= -5.7D-02, 5.9D-01, -9.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.131625 3 N s 155 5.301447 6 N s
184 2.572695 7 N s 12 -2.310622 1 C py
97 -2.155463 4 C s 159 -1.882276 6 N s
87 -1.719559 3 N dzz 39 -1.531004 2 O s
114 -1.402020 4 C dyy 111 -1.390059 4 C dxx
Vector 134 Occ=0.000000D+00 E= 1.971836D+00
MO Center= -2.2D-01, 3.9D-01, -5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.542170 3 N s 155 7.686887 6 N s
97 -2.390204 4 C s 215 -2.375234 9 H s
99 2.317807 4 C py 87 -2.298614 3 N dzz
39 2.249808 2 O s 159 -2.174840 6 N s
27 -1.978157 1 C dyy 101 1.861683 4 C s
Vector 135 Occ=0.000000D+00 E= 2.020059D+00
MO Center= 2.4D-01, -2.8D-01, 4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.580900 7 N s 11 -6.164307 1 C px
185 -5.228284 7 N px 155 -4.953020 6 N s
188 3.847539 7 N s 159 -3.354515 6 N s
98 3.157203 4 C px 10 -3.132504 1 C s
156 2.656613 6 N px 157 -2.253199 6 N py
Vector 136 Occ=0.000000D+00 E= 2.032289D+00
MO Center= 2.6D-01, 2.6D-01, 1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.901808 6 N s 159 -11.356899 6 N s
68 -9.481071 3 N s 188 6.219751 7 N s
184 -5.444610 7 N s 72 4.966894 3 N s
101 4.980101 4 C s 14 -4.227214 1 C s
160 3.943713 6 N px 225 -3.899282 10 H s
Vector 137 Occ=0.000000D+00 E= 2.054823D+00
MO Center= -2.0D-01, -9.3D-01, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.500902 7 N s 159 5.194289 6 N s
188 -3.359729 7 N s 155 -3.187328 6 N s
10 2.236888 1 C s 28 -2.175446 1 C dyz
185 2.186145 7 N px 225 2.051880 10 H s
69 -1.802444 3 N px 161 -1.748441 6 N py
Vector 138 Occ=0.000000D+00 E= 2.130076D+00
MO Center= -1.2D-02, -3.7D-01, 7.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.113233 7 N s 39 -4.519458 2 O s
215 3.923192 9 H s 10 -3.565570 1 C s
205 3.330858 8 H s 72 3.143660 3 N s
99 3.038596 4 C py 27 2.698516 1 C dyy
225 2.661635 10 H s 82 -2.591109 3 N dxx
Vector 139 Occ=0.000000D+00 E= 2.145582D+00
MO Center= 2.0D-01, 3.1D-01, -7.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 5.528106 4 C dyy 159 4.965036 6 N s
188 -4.383551 7 N s 215 4.336847 9 H s
225 4.070286 10 H s 12 -3.605141 1 C py
126 -3.605747 5 O s 72 3.427235 3 N s
184 2.931861 7 N s 169 -2.699814 6 N dxx
Vector 140 Occ=0.000000D+00 E= 2.175016D+00
MO Center= -5.5D-01, -1.0D+00, -4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.482447 2 O s 205 -5.313403 8 H s
68 3.086226 3 N s 40 2.811250 2 O px
42 2.287569 2 O pz 27 -2.201371 1 C dyy
55 1.650846 2 O dxz 184 1.592103 7 N s
212 -1.571407 8 H py 157 -1.490790 6 N py
Vector 141 Occ=0.000000D+00 E= 2.216408D+00
MO Center= 4.3D-01, -8.1D-01, 6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.461017 7 N s 188 -11.060044 7 N s
159 6.111489 6 N s 155 -5.842857 6 N s
68 -5.268455 3 N s 25 3.981454 1 C dxy
14 3.824360 1 C s 180 -3.484041 7 N s
198 -3.367062 7 N dxx 101 -3.139969 4 C s
Vector 142 Occ=0.000000D+00 E= 2.231258D+00
MO Center= -1.3D-02, 8.1D-01, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.850553 7 N s 188 -3.011394 7 N s
115 -2.275135 4 C dyz 14 2.175776 1 C s
39 2.085505 2 O s 144 -1.674257 5 O dyz
101 -1.582758 4 C s 205 -1.364904 8 H s
201 -1.348719 7 N dyy 203 -1.336008 7 N dzz
Vector 143 Occ=0.000000D+00 E= 2.258265D+00
MO Center= 1.3D-02, 1.1D-01, 7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.926512 6 N s 188 -3.588510 7 N s
12 3.514248 1 C py 215 -3.437571 9 H s
43 3.272449 2 O s 225 -2.829510 10 H s
205 2.527162 8 H s 41 2.399440 2 O py
11 2.333933 1 C px 114 -2.292241 4 C dyy
Vector 144 Occ=0.000000D+00 E= 2.340332D+00
MO Center= -2.0D-01, -5.1D-01, 9.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.432096 6 N s 159 -4.336453 6 N s
205 -3.902826 8 H s 215 3.426674 9 H s
188 3.030812 7 N s 25 2.835369 1 C dxy
39 2.714234 2 O s 27 2.510966 1 C dyy
70 -2.340292 3 N py 69 2.299489 3 N px
Vector 145 Occ=0.000000D+00 E= 2.384028D+00
MO Center= 6.4D-02, 3.7D-01, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.235157 6 N s 215 4.851030 9 H s
225 -4.572455 10 H s 188 -4.448085 7 N s
72 -3.795039 3 N s 82 -3.734291 3 N dxx
39 -3.687973 2 O s 155 -3.706074 6 N s
112 3.602934 4 C dxy 169 3.556117 6 N dxx
Vector 146 Occ=0.000000D+00 E= 2.523643D+00
MO Center= -1.8D-01, -1.0D+00, 6.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.487258 2 O s 12 4.422687 1 C py
225 -4.010117 10 H s 41 3.374205 2 O py
156 2.759560 6 N px 11 2.615352 1 C px
157 2.589348 6 N py 6 -2.382261 1 C s
27 -2.248186 1 C dyy 35 -2.070872 2 O s
Vector 147 Occ=0.000000D+00 E= 2.614772D+00
MO Center= -4.8D-01, -1.1D+00, 4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.829072 2 O s 25 -3.967147 1 C dxy
12 3.299353 1 C py 205 -2.641002 8 H s
24 -2.534266 1 C dxx 41 2.348693 2 O py
14 2.235546 1 C s 6 -2.220012 1 C s
68 -2.007930 3 N s 101 -1.902998 4 C s
Vector 148 Occ=0.000000D+00 E= 2.662629D+00
MO Center= 2.5D-02, 1.3D+00, -3.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.021207 4 C dxy 159 -3.323329 6 N s
25 2.831237 1 C dxy 188 2.723950 7 N s
101 2.468172 4 C s 14 -2.442945 1 C s
155 2.442005 6 N s 172 -1.897927 6 N dyy
141 1.734234 5 O dxy 126 1.602959 5 O s
Vector 149 Occ=0.000000D+00 E= 2.706742D+00
MO Center= -3.1D-01, 1.9D+00, -7.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.589005 5 O s 99 -6.736445 4 C py
128 -6.111108 5 O py 39 -5.624047 2 O s
12 -4.955107 1 C py 184 4.805376 7 N s
93 -4.406345 4 C s 114 -3.961506 4 C dyy
97 -3.758655 4 C s 155 -3.739800 6 N s
Vector 150 Occ=0.000000D+00 E= 2.773289D+00
MO Center= -6.0D-01, -2.0D+00, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.133015 1 C s 101 3.128039 4 C s
39 2.780034 2 O s 16 -2.283483 1 C py
43 -2.292329 2 O s 68 -2.279310 3 N s
188 2.024902 7 N s 14 -1.984760 1 C s
97 1.615083 4 C s 184 -1.418283 7 N s
Vector 151 Occ=0.000000D+00 E= 2.893357D+00
MO Center= -1.9D-01, -1.8D-01, -1.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.474960 1 C pz 96 1.099584 4 C pz
97 -1.101547 4 C s 126 -1.077858 5 O s
69 1.040262 3 N px 5 -1.034146 1 C pz
99 1.003328 4 C py 39 -0.985714 2 O s
215 0.958159 9 H s 160 -0.866061 6 N px
Vector 152 Occ=0.000000D+00 E= 2.931336D+00
MO Center= -2.3D-01, 3.3D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.201290 4 C s 96 -1.513752 4 C pz
16 -1.374258 1 C py 159 -1.345122 6 N s
14 -1.269464 1 C s 68 -1.212812 3 N s
9 1.171146 1 C pz 188 1.145989 7 N s
92 1.018965 4 C pz 97 0.911874 4 C s
Vector 153 Occ=0.000000D+00 E= 3.070560D+00
MO Center= 1.3D-01, 5.3D-01, 7.6D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.675041 10 H s 184 4.615528 7 N s
215 4.623571 9 H s 69 4.528498 3 N px
159 -4.064570 6 N s 156 3.977100 6 N px
188 2.778820 7 N s 11 -2.283649 1 C px
112 -1.827119 4 C dxy 72 1.768033 3 N s
Vector 154 Occ=0.000000D+00 E= 3.199218D+00
MO Center= -4.7D-01, 1.3D+00, -8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.800858 5 O s 39 3.675001 2 O s
43 -2.684631 2 O s 99 -2.462750 4 C py
143 -2.467211 5 O dyy 140 -2.369836 5 O dxx
145 -2.354200 5 O dzz 130 -2.261121 5 O s
155 -2.051493 6 N s 122 -1.565411 5 O s
Vector 155 Occ=0.000000D+00 E= 3.217836D+00
MO Center= -3.8D-01, 1.5D-01, -4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.707144 2 O s 184 -3.578255 7 N s
126 -3.269041 5 O s 114 -2.930352 4 C dyy
72 2.846428 3 N s 99 2.841823 4 C py
43 -2.650432 2 O s 69 2.517382 3 N px
155 2.296839 6 N s 16 -1.992683 1 C py
Vector 156 Occ=0.000000D+00 E= 3.238763D+00
MO Center= -6.3D-01, -8.1D-01, -7.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.581821 2 O s 126 -5.470956 5 O s
12 3.205415 1 C py 69 -2.640419 3 N px
114 2.333614 4 C dyy 72 -2.218045 3 N s
159 -2.180652 6 N s 58 -2.113819 2 O dzz
53 -2.065631 2 O dxx 43 -2.035133 2 O s
Vector 157 Occ=0.000000D+00 E= 3.285768D+00
MO Center= -1.0D-01, 2.8D-01, -2.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.837940 7 N s 126 1.988381 5 O s
10 -1.361660 1 C s 107 1.338007 4 C dxz
99 -1.282740 4 C py 20 -1.151907 1 C dxz
157 1.095227 6 N py 205 -1.018927 8 H s
155 -0.984443 6 N s 12 -0.949932 1 C py
Vector 158 Occ=0.000000D+00 E= 3.316854D+00
MO Center= -1.6D-01, 3.8D-01, -4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.798406 7 N s 126 2.535843 5 O s
99 -1.596201 4 C py 72 -1.566651 3 N s
156 1.348093 6 N px 11 -1.277941 1 C px
39 -1.262430 2 O s 155 -1.247339 6 N s
225 -1.241797 10 H s 107 -1.140405 4 C dxz
Vector 159 Occ=0.000000D+00 E= 3.382920D+00
MO Center= -3.4D-01, 3.9D-02, -4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.784314 1 C s 97 -3.630378 4 C s
184 -2.074400 7 N s 12 1.868171 1 C py
157 1.497048 6 N py 72 -1.473052 3 N s
225 -1.401389 10 H s 11 1.334585 1 C px
74 1.257828 3 N py 188 -1.170358 7 N s
Vector 160 Occ=0.000000D+00 E= 3.404051D+00
MO Center= -1.9D-01, 9.5D-02, -4.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.028046 3 N s 97 -4.704294 4 C s
99 4.660220 4 C py 155 4.664428 6 N s
184 -4.092881 7 N s 69 3.014342 3 N px
156 -2.632337 6 N px 11 2.394121 1 C px
126 -2.211514 5 O s 72 2.006991 3 N s
Vector 161 Occ=0.000000D+00 E= 3.414566D+00
MO Center= -1.8D-01, 6.5D-02, -1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.199577 1 C s 39 2.765668 2 O s
97 2.694697 4 C s 68 -2.129079 3 N s
126 -2.123186 5 O s 184 -2.021226 7 N s
12 1.463967 1 C py 205 -1.411403 8 H s
26 1.253262 1 C dxz 20 -1.029928 1 C dxz
Vector 162 Occ=0.000000D+00 E= 3.429682D+00
MO Center= -1.9D-01, -1.5D-01, -1.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.159196 7 N s 155 -3.330660 6 N s
126 2.957804 5 O s 11 -1.951239 1 C px
10 -1.830531 1 C s 99 -1.726374 4 C py
39 -1.652183 2 O s 25 -1.478482 1 C dxy
114 -1.248801 4 C dyy 159 1.196354 6 N s
Vector 163 Occ=0.000000D+00 E= 3.477658D+00
MO Center= -1.7D-01, 2.7D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.212337 6 N s 126 -2.042926 5 O s
184 -1.986712 7 N s 98 -1.844476 4 C px
156 -1.828089 6 N px 112 1.747586 4 C dxy
97 -1.506007 4 C s 99 1.468372 4 C py
28 1.190266 1 C dyz 114 1.157027 4 C dyy
Vector 164 Occ=0.000000D+00 E= 3.524111D+00
MO Center= -1.8D-01, 5.6D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.751720 3 N s 97 -2.447716 4 C s
112 -2.325328 4 C dxy 69 2.241543 3 N px
94 2.231334 4 C px 98 1.995802 4 C px
99 1.943156 4 C py 70 1.617773 3 N py
155 -1.545107 6 N s 27 -1.374978 1 C dyy
Vector 165 Occ=0.000000D+00 E= 3.561463D+00
MO Center= 1.7D-02, -8.4D-02, 1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.177787 1 C s 68 -3.626456 3 N s
72 -3.431521 3 N s 69 -3.276889 3 N px
155 -2.587276 6 N s 159 2.408367 6 N s
215 -2.340351 9 H s 126 2.309185 5 O s
70 2.043271 3 N py 112 1.970236 4 C dxy
Vector 166 Occ=0.000000D+00 E= 3.581804D+00
MO Center= -2.3D-01, 1.5D-01, -2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.635270 4 C s 155 -3.004981 6 N s
99 -2.737444 4 C py 72 -2.718907 3 N s
70 -2.575291 3 N py 215 -2.469281 9 H s
10 -2.365115 1 C s 39 -2.313291 2 O s
69 -1.948423 3 N px 188 1.846205 7 N s
Vector 167 Occ=0.000000D+00 E= 3.648819D+00
MO Center= 1.1D-01, -3.6D-01, 3.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.648096 2 O s 184 -4.479587 7 N s
155 2.842184 6 N s 11 2.266147 1 C px
185 2.195049 7 N px 7 2.118378 1 C px
126 -2.048241 5 O s 25 -1.912352 1 C dxy
159 1.864299 6 N s 41 1.747319 2 O py
Vector 168 Occ=0.000000D+00 E= 3.681074D+00
MO Center= -1.9D-01, 1.0D-01, -2.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.263363 1 C s 126 -4.215199 5 O s
184 -3.884215 7 N s 188 -3.415061 7 N s
159 3.309554 6 N s 155 2.414739 6 N s
215 -2.423619 9 H s 95 2.163409 4 C py
99 2.034724 4 C py 12 1.930056 1 C py
Vector 169 Occ=0.000000D+00 E= 3.702987D+00
MO Center= 1.3D-01, 5.5D-03, -2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.452149 7 N s 39 3.368181 2 O s
155 2.199152 6 N s 8 1.664690 1 C py
97 -1.571015 4 C s 156 -1.545218 6 N px
11 1.521604 1 C px 25 -1.504499 1 C dxy
185 1.454932 7 N px 159 1.299695 6 N s
Vector 170 Occ=0.000000D+00 E= 3.769833D+00
MO Center= -3.0D-01, 2.5D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.450452 3 N s 126 -2.180348 5 O s
97 -2.130420 4 C s 99 2.133754 4 C py
10 -2.046519 1 C s 69 1.721502 3 N px
155 1.465764 6 N s 128 1.129868 5 O py
12 -1.113370 1 C py 156 -1.112153 6 N px
Vector 171 Occ=0.000000D+00 E= 3.798087D+00
MO Center= -4.6D-01, -2.0D+00, 3.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.007462 6 N s 10 2.710064 1 C s
188 -2.335439 7 N s 12 2.170916 1 C py
39 1.711197 2 O s 68 -1.513840 3 N s
190 -1.476429 7 N py 184 -1.447103 7 N s
16 1.334372 1 C py 25 -1.335188 1 C dxy
Vector 172 Occ=0.000000D+00 E= 3.837842D+00
MO Center= -1.4D-01, -3.1D-02, -1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.152348 3 N s 97 -4.570936 4 C s
99 4.256292 4 C py 69 3.967114 3 N px
155 3.875630 6 N s 126 -3.459159 5 O s
10 -3.223645 1 C s 72 3.099570 3 N s
156 -2.118765 6 N px 12 -1.927953 1 C py
Vector 173 Occ=0.000000D+00 E= 3.913879D+00
MO Center= 4.5D-01, 4.6D-01, 1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.727140 7 N s 97 2.853470 4 C s
39 -2.334995 2 O s 188 2.328498 7 N s
10 -2.074066 1 C s 12 -1.792096 1 C py
111 -1.750974 4 C dxx 226 -1.721846 10 H s
112 -1.600414 4 C dxy 11 -1.560716 1 C px
Vector 174 Occ=0.000000D+00 E= 3.968837D+00
MO Center= 9.8D-01, -4.3D-02, 9.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.049711 7 N s 97 1.820214 4 C s
99 -1.345595 4 C py 155 -1.336603 6 N s
156 1.300249 6 N px 159 -1.276274 6 N s
126 1.213796 5 O s 68 -1.193765 3 N s
157 1.181335 6 N py 183 -1.121994 7 N pz
Vector 175 Occ=0.000000D+00 E= 4.009429D+00
MO Center= -5.6D-01, -1.8D+00, 2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.054145 3 N s 184 -2.311941 7 N s
155 1.880736 6 N s 12 -1.830651 1 C py
11 1.538094 1 C px 99 1.397787 4 C py
69 1.154284 3 N px 39 -1.121109 2 O s
70 -0.966929 3 N py 156 -0.894973 6 N px
Vector 176 Occ=0.000000D+00 E= 4.049279D+00
MO Center= -2.1D-01, 1.7D-01, -5.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.169135 3 N s 25 1.929587 1 C dxy
216 1.768182 9 H s 39 -1.565509 2 O s
73 1.484482 3 N px 70 -1.418721 3 N py
226 -1.407787 10 H s 12 -1.158113 1 C py
160 1.080953 6 N px 69 1.005153 3 N px
Vector 177 Occ=0.000000D+00 E= 4.069560D+00
MO Center= -6.4D-01, -5.2D-01, 3.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.619673 3 N s 25 -1.466678 1 C dxy
10 -1.355486 1 C s 67 1.015256 3 N pz
71 -0.962301 3 N pz 69 0.936300 3 N px
155 0.895871 6 N s 184 -0.863158 7 N s
63 -0.776872 3 N pz 215 0.718798 9 H s
Vector 178 Occ=0.000000D+00 E= 4.100173D+00
MO Center= 7.6D-01, 8.3D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.404102 3 N s 155 2.258437 6 N s
99 1.966091 4 C py 126 -1.702613 5 O s
156 -1.628421 6 N px 97 -1.376112 4 C s
12 -1.332580 1 C py 98 -1.289051 4 C px
158 -1.225029 6 N pz 154 1.072804 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.121582D+00
MO Center= 5.5D-01, 4.6D-01, 1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 -2.469189 6 N py 98 2.246850 4 C px
25 -2.014851 1 C dxy 39 2.008674 2 O s
70 2.007096 3 N py 12 1.969976 1 C py
159 -1.967134 6 N s 184 -1.840988 7 N s
68 -1.681949 3 N s 186 -1.422944 7 N py
Vector 180 Occ=0.000000D+00 E= 4.199001D+00
MO Center= -3.7D-01, -6.9D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.384928 7 N s 72 2.259787 3 N s
25 1.828608 1 C dxy 97 -1.713076 4 C s
159 1.680700 6 N s 27 1.596235 1 C dyy
111 1.582604 4 C dxx 126 -1.500226 5 O s
93 1.492557 4 C s 101 -1.231408 4 C s
Vector 181 Occ=0.000000D+00 E= 4.228182D+00
MO Center= 2.5D-01, -5.8D-01, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.393354 6 N s 68 4.154352 3 N s
99 3.048586 4 C py 69 2.527870 3 N px
114 -2.328148 4 C dyy 156 -2.142546 6 N px
95 1.750398 4 C py 93 -1.453396 4 C s
97 -1.460316 4 C s 226 1.321030 10 H s
Vector 182 Occ=0.000000D+00 E= 4.267488D+00
MO Center= -8.6D-01, -5.1D-01, -1.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.597681 3 N py 10 2.295520 1 C s
11 -1.793860 1 C px 39 -1.677195 2 O s
157 -1.469274 6 N py 83 1.406286 3 N dxy
98 1.307597 4 C px 72 -1.206006 3 N s
74 1.122034 3 N py 69 -1.103874 3 N px
Vector 183 Occ=0.000000D+00 E= 4.314853D+00
MO Center= 3.9D-01, 5.5D-01, 1.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.353860 4 C s 68 -4.853816 3 N s
69 -3.660307 3 N px 156 3.107278 6 N px
155 -2.750951 6 N s 114 2.692137 4 C dyy
99 -2.617642 4 C py 10 2.081089 1 C s
12 1.719251 1 C py 216 -1.659530 9 H s
Vector 184 Occ=0.000000D+00 E= 4.870288D+00
MO Center= 8.1D-02, -5.8D-02, 8.3D-03, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.337467 3 N dyz 167 0.894104 6 N dyz
86 -0.887210 3 N dyz 196 0.881753 7 N dyz
173 -0.777997 6 N dyz 202 -0.747428 7 N dyz
194 0.709875 7 N dxz 200 -0.488380 7 N dxz
6 0.355055 1 C s 70 0.294582 3 N py
Vector 185 Occ=0.000000D+00 E= 4.900625D+00
MO Center= 8.2D-01, -2.2D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.930561 7 N s 6 -2.365756 1 C s
24 -1.917339 1 C dxx 27 -1.615718 1 C dyy
181 -1.469519 7 N px 185 -1.425894 7 N px
7 -1.349741 1 C px 198 1.239467 7 N dxx
97 1.189652 4 C s 11 -1.106878 1 C px
Vector 186 Occ=0.000000D+00 E= 4.908885D+00
MO Center= 9.0D-01, -2.0D-01, 8.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.322211 7 N s 6 2.174336 1 C s
24 1.709328 1 C dxx 27 1.476014 1 C dyy
185 1.442819 7 N px 181 1.313056 7 N px
198 -1.177762 7 N dxx 68 1.141160 3 N s
7 1.129923 1 C px 126 1.000680 5 O s
Vector 187 Occ=0.000000D+00 E= 4.952137D+00
MO Center= 6.0D-01, -5.6D-01, 7.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.565337 7 N dyz 202 -1.200392 7 N dyz
97 -1.155375 4 C s 10 1.061497 1 C s
184 -1.004977 7 N s 194 -0.751133 7 N dxz
93 0.670851 4 C s 155 0.626525 6 N s
80 -0.621694 3 N dyz 28 0.556730 1 C dyz
Vector 188 Occ=0.000000D+00 E= 4.956524D+00
MO Center= 4.6D-02, -4.3D-02, -2.1D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.364935 1 C s 97 -3.001214 4 C s
184 -2.383078 7 N s 155 2.362136 6 N s
93 1.563281 4 C s 66 -1.386278 3 N py
95 -1.282189 4 C py 83 -1.153897 3 N dxy
6 -1.100999 1 C s 186 -1.014082 7 N py
Vector 189 Occ=0.000000D+00 E= 5.000752D+00
MO Center= 3.8D-01, 3.8D-01, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.345994 6 N dyz 173 -1.128492 6 N dyz
97 1.087616 4 C s 68 -1.075910 3 N s
80 -1.073101 3 N dyz 155 -1.035761 6 N s
86 0.979735 3 N dyz 184 0.882148 7 N s
159 0.785745 6 N s 165 0.711070 6 N dxz
Vector 190 Occ=0.000000D+00 E= 5.038110D+00
MO Center= -8.0D-01, 7.0D-02, -9.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.661877 3 N dxz 84 -1.538899 3 N dxz
68 1.266581 3 N s 188 0.977602 7 N s
69 0.857701 3 N px 159 -0.851970 6 N s
28 0.743774 1 C dyz 12 -0.699481 1 C py
155 0.688853 6 N s 115 -0.589029 4 C dyz
Vector 191 Occ=0.000000D+00 E= 5.076664D+00
MO Center= 5.3D-01, 1.3D-01, 5.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.319362 3 N s 184 2.122498 7 N s
157 1.543740 6 N py 97 -1.526183 4 C s
188 -1.440174 7 N s 10 -1.329618 1 C s
159 1.324391 6 N s 186 1.095848 7 N py
165 1.002186 6 N dxz 171 -0.980715 6 N dxz
Vector 192 Occ=0.000000D+00 E= 5.087482D+00
MO Center= 2.5D-01, 3.0D-02, 2.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.137857 7 N s 68 3.174429 3 N s
10 -2.957197 1 C s 97 -2.018132 4 C s
157 1.543183 6 N py 186 1.409775 7 N py
215 -1.326113 9 H s 188 -1.176832 7 N s
126 1.040039 5 O s 65 -0.995515 3 N px
Vector 193 Occ=0.000000D+00 E= 5.111427D+00
MO Center= 5.4D-02, 4.1D-01, -1.3D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.433721 6 N s 188 1.809873 7 N s
10 -1.777433 1 C s 159 -1.669066 6 N s
184 1.326139 7 N s 215 -1.220066 9 H s
25 -1.186136 1 C dxy 185 -1.151335 7 N px
161 1.033575 6 N py 65 -0.964942 3 N px
Vector 194 Occ=0.000000D+00 E= 5.125644D+00
MO Center= -6.2D-01, -1.3D+00, -4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.673455 3 N s 97 -1.512934 4 C s
12 -1.341147 1 C py 69 1.068417 3 N px
155 1.064582 6 N s 11 1.046519 1 C px
170 -0.947283 6 N dxy 38 -0.927292 2 O pz
99 0.844023 4 C py 36 0.798196 2 O px
Vector 195 Occ=0.000000D+00 E= 5.142651D+00
MO Center= 6.4D-01, 3.0D-01, 6.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.357464 3 N s 155 -2.096164 6 N s
170 2.020232 6 N dxy 157 -1.993208 6 N py
98 1.633166 4 C px 126 -1.629964 5 O s
14 1.284681 1 C s 99 1.237193 4 C py
186 -1.210427 7 N py 101 -1.197982 4 C s
Vector 196 Occ=0.000000D+00 E= 5.207534D+00
MO Center= -2.9D-01, 2.0D+00, -8.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.456297 5 O pz 121 -1.178404 5 O pz
68 -0.982025 3 N s 129 -0.859819 5 O pz
97 0.802413 4 C s 184 -0.555504 7 N s
171 0.519400 6 N dxz 133 0.501164 5 O pz
104 -0.470091 4 C pz 39 -0.449237 2 O s
Vector 197 Occ=0.000000D+00 E= 5.245452D+00
MO Center= -1.8D-01, 1.2D-01, -3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.347143 7 N s 83 -2.405609 3 N dxy
126 1.806081 5 O s 99 -1.755573 4 C py
12 -1.717941 1 C py 170 -1.720748 6 N dxy
199 -1.434646 7 N dxy 77 1.396249 3 N dxy
185 -1.381213 7 N px 43 -1.276037 2 O s
Vector 198 Occ=0.000000D+00 E= 5.276749D+00
MO Center= 8.1D-01, -2.5D-01, 8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.404317 6 N s 184 -6.154983 7 N s
186 -2.717353 7 N py 159 -2.505329 6 N s
12 2.100223 1 C py 39 2.088226 2 O s
199 1.707934 7 N dxy 188 1.698287 7 N s
99 1.485844 4 C py 11 1.389274 1 C px
Vector 199 Occ=0.000000D+00 E= 5.312505D+00
MO Center= 8.7D-01, 1.2D-01, 9.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.363357 6 N s 99 2.131790 4 C py
101 1.845356 4 C s 14 -1.499747 1 C s
188 1.368803 7 N s 130 -1.307474 5 O s
170 -1.272164 6 N dxy 186 -1.251916 7 N py
156 -1.189745 6 N px 93 -1.181827 4 C s
Vector 200 Occ=0.000000D+00 E= 5.322738D+00
MO Center= -6.8D-01, -2.3D-01, -7.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.053860 6 N s 188 -2.821228 7 N s
184 -2.440806 7 N s 68 -2.366748 3 N s
101 -2.091429 4 C s 83 -2.002071 3 N dxy
97 -1.795838 4 C s 14 1.575546 1 C s
93 1.573131 4 C s 11 1.505227 1 C px
Vector 201 Occ=0.000000D+00 E= 5.388059D+00
MO Center= -2.9D-01, 1.1D+00, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.248091 1 C s 188 -2.139955 7 N s
14 1.512683 1 C s 159 1.517860 6 N s
11 1.231984 1 C px 6 -1.184104 1 C s
216 -1.175106 9 H s 101 -1.148216 4 C s
70 -1.139715 3 N py 98 -1.111037 4 C px
Vector 202 Occ=0.000000D+00 E= 5.591409D+00
MO Center= 7.8D-01, -4.0D-01, 9.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.267807 7 N s 155 -3.530403 6 N s
159 3.109103 6 N s 188 -2.891021 7 N s
25 2.803609 1 C dxy 97 -2.032879 4 C s
101 -1.974121 4 C s 180 -1.893559 7 N s
225 1.590509 10 H s 199 1.505480 7 N dxy
Vector 203 Occ=0.000000D+00 E= 5.736172D+00
MO Center= -1.6D-02, 3.4D-01, -1.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.620626 6 N s 184 -2.521559 7 N s
112 2.338199 4 C dxy 215 -2.324575 9 H s
72 -2.273746 3 N s 225 1.745286 10 H s
65 -1.732659 3 N px 152 -1.719644 6 N px
10 1.520224 1 C s 69 -1.515702 3 N px
Vector 204 Occ=0.000000D+00 E= 5.783612D+00
MO Center= 1.2D-01, -2.7D-01, 3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.143209 7 N s 112 -1.928523 4 C dxy
83 1.466492 3 N dxy 25 -1.458582 1 C dxy
98 1.286428 4 C px 94 1.279173 4 C px
159 -1.260815 6 N s 170 1.256807 6 N dxy
66 1.210978 3 N py 153 -1.183095 6 N py
Vector 205 Occ=0.000000D+00 E= 5.801776D+00
MO Center= -4.2D-02, -3.9D-01, 2.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.788337 4 C s 12 1.677341 1 C py
114 -1.414195 4 C dyy 184 -1.346660 7 N s
69 -1.162062 3 N px 82 1.167362 3 N dxx
215 -1.113468 9 H s 10 1.098460 1 C s
205 1.047587 8 H s 68 -1.037946 3 N s
Vector 206 Occ=0.000000D+00 E= 5.963254D+00
MO Center= -1.8D-01, -8.3D-01, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.310851 6 N s 27 -2.135256 1 C dyy
68 1.820070 3 N s 7 1.624146 1 C px
11 1.571634 1 C px 188 -1.409213 7 N s
184 -1.323931 7 N s 112 1.286597 4 C dxy
170 1.282845 6 N dxy 69 1.273595 3 N px
Vector 207 Occ=0.000000D+00 E= 5.997851D+00
MO Center= -9.0D-02, 3.1D-01, -9.0D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.503515 3 N s 215 -3.518273 9 H s
225 2.974442 10 H s 155 -2.633440 6 N s
82 2.186673 3 N dxx 170 -1.899419 6 N dxy
159 1.772876 6 N s 72 -1.704383 3 N s
69 -1.636513 3 N px 184 -1.615010 7 N s
Vector 208 Occ=0.000000D+00 E= 6.291108D+00
MO Center= -5.5D-01, -1.3D+00, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.984795 1 C dxy 37 -1.951701 2 O py
8 -1.562875 1 C py 27 1.556076 1 C dyy
155 -1.432710 6 N s 93 1.238032 4 C s
68 -1.199901 3 N s 7 -1.159570 1 C px
114 1.152041 4 C dyy 33 1.091158 2 O py
Vector 209 Occ=0.000000D+00 E= 6.567522D+00
MO Center= -3.2D-01, 1.6D+00, -8.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.232931 4 C dyy 95 2.761109 4 C py
124 2.292941 5 O py 93 1.823221 4 C s
25 -1.709350 1 C dxy 143 -1.616269 5 O dyy
112 -1.524625 4 C dxy 155 -1.428790 6 N s
126 -1.330338 5 O s 128 1.301081 5 O py
Vector 210 Occ=0.000000D+00 E= 6.845666D+00
MO Center= -3.6D-01, 2.4D+00, -9.6D-02, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.878224 5 O dxz 142 -0.978665 5 O dxz
113 0.498460 4 C dxz 138 0.396733 5 O dyz
86 0.221183 3 N dyz 144 -0.208578 5 O dyz
139 0.205104 5 O dzz 134 -0.200913 5 O dxx
173 -0.169186 6 N dyz 159 -0.155709 6 N s
Vector 211 Occ=0.000000D+00 E= 6.904292D+00
MO Center= -3.9D-01, 2.1D+00, -9.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.145655 4 C dyy 134 -0.899539 5 O dxx
139 0.869603 5 O dzz 126 -0.800124 5 O s
112 -0.735448 4 C dxy 95 0.726316 4 C py
99 0.606116 4 C py 111 -0.603522 4 C dxx
145 -0.604342 5 O dzz 188 -0.579476 7 N s
Vector 212 Occ=0.000000D+00 E= 6.916383D+00
MO Center= -8.0D-01, -1.8D+00, -5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.197039 1 C dxy 52 0.910587 2 O dzz
11 -0.843144 1 C px 48 0.826131 2 O dxy
47 -0.770915 2 O dxx 54 -0.737347 2 O dxy
184 0.723223 7 N s 39 -0.629002 2 O s
58 -0.627216 2 O dzz 24 -0.598766 1 C dxx
Vector 213 Occ=0.000000D+00 E= 6.975608D+00
MO Center= -8.3D-01, -2.1D+00, -5.0D-02, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.438929 2 O dyz 49 1.251668 2 O dxz
57 -0.997864 2 O dyz 68 -0.944800 3 N s
55 -0.900505 2 O dxz 28 -0.604131 1 C dyz
39 -0.589472 2 O s 184 0.592092 7 N s
42 -0.539505 2 O pz 25 0.528021 1 C dxy
Vector 214 Occ=0.000000D+00 E= 7.088888D+00
MO Center= -3.7D-01, 2.3D+00, -8.5D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.946030 5 O dyz 144 -1.442026 5 O dyz
115 -1.052306 4 C dyz 129 0.525715 5 O pz
184 0.489644 7 N s 114 0.483087 4 C dyy
136 -0.410035 5 O dxz 155 -0.334616 6 N s
142 0.304736 5 O dxz 39 -0.302149 2 O s
Vector 215 Occ=0.000000D+00 E= 7.140906D+00
MO Center= -8.4D-01, -2.1D+00, -4.5D-02, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.299677 2 O s 27 -1.676673 1 C dyy
40 1.548349 2 O px 205 -1.409129 8 H s
49 -1.374192 2 O dxz 55 1.051643 2 O dxz
184 1.047288 7 N s 25 0.936292 1 C dxy
54 0.888311 2 O dxy 6 -0.881537 1 C s
Vector 216 Occ=0.000000D+00 E= 7.282363D+00
MO Center= -7.1D-01, -1.0D+00, -5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.332790 2 O s 126 2.066193 5 O s
41 1.655070 2 O py 24 -1.596251 1 C dxx
159 -1.544216 6 N s 6 -1.421009 1 C s
12 1.308273 1 C py 25 -1.198871 1 C dxy
128 -1.026426 5 O py 27 -1.016685 1 C dyy
Vector 217 Occ=0.000000D+00 E= 7.300509D+00
MO Center= -3.5D-01, 2.4D+00, -9.6D-02, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.572162 4 C dxy 135 -1.795744 5 O dxy
141 1.683555 5 O dxy 127 -0.950896 5 O px
184 -0.837354 7 N s 111 -0.654292 4 C dxx
151 0.635940 6 N s 68 0.605624 3 N s
159 0.599179 6 N s 64 -0.570977 3 N s
Vector 218 Occ=0.000000D+00 E= 7.361544D+00
MO Center= -5.2D-01, 8.3D-01, -7.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.144641 5 O s 39 -4.852033 2 O s
114 -2.883959 4 C dyy 99 -2.759766 4 C py
128 -2.722691 5 O py 12 -2.484707 1 C py
184 1.959627 7 N s 93 -1.624790 4 C s
159 -1.482126 6 N s 111 -1.431266 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.423377D+00
MO Center= -8.2D-01, -1.8D+00, -5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.657203 5 O s 41 -2.310388 2 O py
188 2.110631 7 N s 101 1.948899 4 C s
14 -1.770267 1 C s 39 -1.778839 2 O s
27 1.764962 1 C dyy 54 -1.759727 2 O dxy
12 -1.730160 1 C py 11 -1.665770 1 C px
Vector 220 Occ=0.000000D+00 E= 8.786343D+00
MO Center= -2.5D-01, -7.6D-01, -7.2D-04, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.093376 1 C s 6 5.480313 1 C s
97 3.891905 4 C s 18 -3.039851 1 C dxx
23 -3.039742 1 C dzz 21 -3.007159 1 C dyy
24 -2.931247 1 C dxx 27 -2.909114 1 C dyy
29 -2.859477 1 C dzz 93 1.940486 4 C s
Vector 221 Occ=0.000000D+00 E= 8.860151D+00
MO Center= -1.3D-01, 1.0D+00, -6.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.724783 4 C s 93 5.432077 4 C s
159 -3.632554 6 N s 114 -3.150120 4 C dyy
188 3.156583 7 N s 108 -3.017514 4 C dyy
110 -2.990104 4 C dzz 105 -2.959572 4 C dxx
116 -2.784442 4 C dzz 111 -2.755471 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272823D+01
MO Center= 1.0D+00, -2.2D-01, 1.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.108212 7 N s 155 -5.850487 6 N s
188 -5.006875 7 N s 180 4.949106 7 N s
159 4.457562 6 N s 151 -3.841663 6 N s
14 2.767870 1 C s 197 -2.512908 7 N dzz
192 -2.499318 7 N dxx 101 -2.442995 4 C s
Vector 223 Occ=0.000000D+00 E= 1.280945D+01
MO Center= -9.9D-01, 1.6D-01, -1.2D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.560494 3 N s 64 6.501339 3 N s
81 -3.287311 3 N dzz 79 -3.243953 3 N dyy
76 -3.217221 3 N dxx 82 -3.015377 3 N dxx
85 -2.928218 3 N dyy 87 -2.802096 3 N dzz
60 -1.891845 3 N s 72 -1.830176 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287878D+01
MO Center= 1.0D+00, 3.5D-02, 1.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.273403 6 N s 155 5.212191 6 N s
180 4.621815 7 N s 184 4.025515 7 N s
166 -2.565721 6 N dyy 168 -2.520579 6 N dzz
163 -2.478947 6 N dxx 172 -2.177685 6 N dyy
195 -2.140649 7 N dyy 169 -2.119971 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.768202D+01
MO Center= -7.6D-01, -1.3D+00, -6.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.919048 2 O s 39 5.944737 2 O s
122 3.394488 5 O s 47 -3.008074 2 O dxx
50 -2.999800 2 O dyy 52 -3.003971 2 O dzz
126 2.690780 5 O s 56 -2.538625 2 O dyy
53 -2.520635 2 O dxx 58 -2.524902 2 O dzz
Vector 226 Occ=0.000000D+00 E= 1.776191D+01
MO Center= -4.6D-01, 1.6D+00, -9.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.413728 5 O s 122 6.726735 5 O s
39 -3.684096 2 O s 35 -3.213847 2 O s
137 -3.014392 5 O dyy 134 -2.994164 5 O dxx
139 -3.000606 5 O dzz 140 -2.650800 5 O dxx
99 -2.631287 4 C py 145 -2.638509 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.575996D+01
MO Center= -1.1D-01, 1.2D+00, -7.3D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.359776 4 C s 93 5.148352 4 C s
89 -4.549701 4 C s 159 -3.930184 6 N s
111 -3.367641 4 C dxx 116 -3.366750 4 C dzz
114 -3.272523 4 C dyy 188 3.089086 7 N s
110 -2.867982 4 C dzz 105 -2.773682 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.585086D+01
MO Center= -2.6D-01, -9.4D-01, 7.1D-03, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.766997 1 C s 6 5.284479 1 C s
2 -4.561459 1 C s 29 -3.360938 1 C dzz
27 -3.287805 1 C dyy 24 -3.193145 1 C dxx
97 3.092076 4 C s 188 -2.987900 7 N s
23 -2.877190 1 C dzz 18 -2.756589 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.020637D+01
MO Center= 6.8D-01, -3.2D-01, 7.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.843329 7 N s 180 4.151714 7 N s
176 -3.455996 7 N s 188 -3.430211 7 N s
68 3.329608 3 N s 155 3.058024 6 N s
151 2.625651 6 N s 201 -2.144034 7 N dyy
147 -2.103398 6 N s 203 -2.087626 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.114648D+01
MO Center= 6.8D-01, -2.0D-02, 7.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.958507 7 N s 155 6.672039 6 N s
188 5.320861 7 N s 159 -4.713073 6 N s
68 4.212690 3 N s 147 -2.977930 6 N s
180 -2.954878 7 N s 151 2.895406 6 N s
176 2.792848 7 N s 101 2.738932 4 C s
Vector 231 Occ=0.000000D+00 E= 5.130352D+01
MO Center= -2.8D-01, 3.1D-01, -3.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.559537 3 N s 155 -5.006677 6 N s
64 3.971586 3 N s 159 3.929038 6 N s
60 -3.665243 3 N s 151 -2.851618 6 N s
82 -2.747639 3 N dxx 72 -2.643396 3 N s
147 2.633467 6 N s 85 -2.561712 3 N dyy
Vector 232 Occ=0.000000D+00 E= 6.702221D+01
MO Center= -4.6D-01, 1.5D+00, -9.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.538605 5 O s 122 4.568706 5 O s
118 -3.875963 5 O s 35 2.418604 2 O s
117 2.427046 5 O s 39 2.395197 2 O s
140 -2.280833 5 O dxx 145 -2.275517 5 O dzz
143 -2.218986 5 O dyy 134 -2.087160 5 O dxx
Vector 233 Occ=0.000000D+00 E= 6.740816D+01
MO Center= -7.6D-01, -1.3D+00, -6.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.520800 2 O s 35 4.604101 2 O s
126 -4.257318 5 O s 31 -3.910502 2 O s
184 -2.952130 7 N s 30 2.434624 2 O s
43 -2.404830 2 O s 53 -2.337867 2 O dxx
56 -2.343752 2 O dyy 58 -2.338750 2 O dzz
center of mass
--------------
x = -0.16970164 y = 0.09621118 z = -0.02255903
moments of inertia (a.u.)
------------------
801.410071568451 -58.971717709655 -24.082060995208
-58.971717709655 241.747675733170 19.254742255210
-24.082060995208 19.254742255210 1034.532248093217
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.136057 4.410160 4.410160 -8.956377
1 0 1 0 -1.313590 -2.398207 -2.398207 3.482825
1 0 0 1 0.266194 0.530132 0.530132 -0.794070
2 2 0 0 -25.426656 -79.959673 -79.959673 134.492689
2 1 1 0 3.261439 -15.122925 -15.122925 33.507289
2 1 0 1 0.192520 -6.545180 -6.545180 13.282880
2 0 2 0 -34.022716 -224.366866 -224.366866 414.711015
2 0 1 1 -1.992477 5.174539 5.174539 -12.341556
2 0 0 2 -29.486769 -16.190245 -16.190245 2.893721
Line search:
step= 1.00 grad=-9.1D-04 hess= 5.3D-04 energy= -392.704911 mode=downhill
new step= 0.86 predicted energy= -392.704921
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 C 6.0000 -0.26527957 -1.00177616 0.01478103
2 O 8.0000 -0.85106735 -2.17261272 -0.04430102
3 N 7.0000 -1.00205578 0.15885945 -0.11353355
4 C 6.0000 -0.10711736 1.24057983 -0.07745790
5 O 8.0000 -0.35964413 2.43245712 -0.10142323
6 N 7.0000 1.09319723 0.60106502 0.11351935
7 N 7.0000 0.99063891 -0.77984365 0.11837974
8 H 1.0000 -0.40301585 -2.77173788 0.54129687
9 H 1.0000 -1.98834502 0.23984172 -0.29586020
10 H 1.0000 1.99169485 1.05341539 0.11224771
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.3784511890
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-8.9710527457 3.5785026150 -0.6720093329
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1294.4
Time prior to 1st pass: 1294.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7048886222 -6.95D+02 1.38D-04 4.04D-04 1301.8
d= 0,ls=0.0,diis 2 -392.7049470401 -5.84D-05 1.94D-05 1.04D-05 1309.1
d= 0,ls=0.0,diis 3 -392.7049492581 -2.22D-06 5.24D-06 3.99D-06 1316.5
d= 0,ls=0.0,diis 4 -392.7049496100 -3.52D-07 2.63D-06 6.02D-07 1323.8
Total DFT energy = -392.704949610009
One electron energy = -1133.869766666652
Coulomb energy = 488.605070786213
Exchange-Corr. energy = -49.818704918596
Nuclear repulsion energy = 302.378451189026
Numeric. integr. density = 51.999992452239
Total iterative time = 29.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970339D+01
MO Center= -8.5D-01, -2.2D+00, -4.4D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553966 2 O s 31 0.464430 2 O s
39 0.025389 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960200D+01
MO Center= -3.6D-01, 2.4D+00, -1.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553967 5 O s 118 0.464558 5 O s
126 0.028207 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482503D+01
MO Center= 1.1D+00, 6.0D-01, 1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560332 6 N s 147 0.458896 6 N s
155 0.038848 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481960D+01
MO Center= -1.0D+00, 1.6D-01, -1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560317 3 N s 60 0.458915 3 N s
68 0.036933 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479327D+01
MO Center= 9.9D-01, -7.8D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560342 7 N s 176 0.458855 7 N s
184 0.041282 7 N s 188 -0.028752 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069452D+01
MO Center= -2.7D-01, -1.0D+00, 1.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566470 1 C s 2 0.453248 1 C s
10 0.069164 1 C s 6 0.027851 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069198D+01
MO Center= -1.1D-01, 1.2D+00, -7.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566525 4 C s 89 0.453271 4 C s
97 0.067800 4 C s 93 0.026716 4 C s
Vector 8 Occ=2.000000D+00 E=-1.267965D+00
MO Center= -5.0D-01, -1.6D+00, 3.5D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.432858 2 O s 39 0.269380 2 O s
6 0.206156 1 C s 31 -0.148300 2 O s
64 0.127462 3 N s 180 0.127653 7 N s
151 0.101695 6 N s 10 0.095143 1 C s
30 -0.095481 2 O s 2 -0.087514 1 C s
Vector 9 Occ=2.000000D+00 E=-1.208132D+00
MO Center= 4.7D-03, 2.4D-01, 3.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 -0.253307 6 N s 35 0.231258 2 O s
93 -0.212219 4 C s 122 -0.207356 5 O s
64 -0.181406 3 N s 39 0.171475 2 O s
180 -0.161509 7 N s 126 -0.155552 5 O s
97 -0.092786 4 C s 89 0.088972 4 C s
Vector 10 Occ=2.000000D+00 E=-1.141967D+00
MO Center= -4.4D-02, 1.3D+00, -4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.408144 5 O s 126 0.274374 5 O s
180 -0.198050 7 N s 151 -0.152026 6 N s
118 -0.140517 5 O s 93 0.128020 4 C s
95 0.112067 4 C py 35 0.104232 2 O s
91 0.094297 4 C py 117 -0.090750 5 O s
Vector 11 Occ=2.000000D+00 E=-1.043787D+00
MO Center= -3.6D-01, 1.3D-01, -5.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425426 3 N s 151 -0.228904 6 N s
68 0.184023 3 N s 180 -0.166933 7 N s
60 -0.145513 3 N s 155 -0.121538 6 N s
184 -0.094662 7 N s 59 -0.093729 3 N s
122 -0.080560 5 O s 147 0.080652 6 N s
Vector 12 Occ=2.000000D+00 E=-9.401854D-01
MO Center= 5.4D-01, -5.5D-03, 5.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.303447 6 N s 180 -0.293544 7 N s
6 -0.218246 1 C s 155 0.144987 6 N s
122 -0.141243 5 O s 93 0.134586 4 C s
184 -0.122720 7 N s 35 0.109814 2 O s
147 -0.102099 6 N s 181 0.100370 7 N px
Vector 13 Occ=2.000000D+00 E=-7.754118D-01
MO Center= -2.7D-01, -6.7D-01, 2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.202984 2 O py 93 -0.183988 4 C s
6 0.164436 1 C s 66 -0.151533 3 N py
33 0.137030 2 O py 7 -0.131722 1 C px
41 0.128772 2 O py 152 0.120755 6 N px
205 -0.116486 8 H s 151 0.112396 6 N s
Vector 14 Occ=2.000000D+00 E=-7.563639D-01
MO Center= -1.8D-01, -6.0D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.214042 1 C s 93 0.189117 4 C s
65 0.163432 3 N px 180 -0.161465 7 N s
152 -0.148803 6 N px 215 -0.148234 9 H s
64 -0.137885 3 N s 68 -0.123762 3 N s
37 0.122347 2 O py 61 0.113258 3 N px
Vector 15 Occ=2.000000D+00 E=-6.663950D-01
MO Center= -4.2D-01, -4.3D-01, -2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.208396 1 C py 66 -0.187846 3 N py
93 -0.160273 4 C s 4 0.135586 1 C py
182 0.127730 7 N py 37 -0.125863 2 O py
62 -0.123496 3 N py 126 0.123648 5 O s
122 0.121200 5 O s 65 0.118864 3 N px
Vector 16 Occ=2.000000D+00 E=-6.412881D-01
MO Center= 4.9D-02, -5.8D-01, 4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.186195 6 N py 37 -0.143711 2 O py
38 0.138319 2 O pz 6 0.128792 1 C s
182 -0.127492 7 N py 205 0.127832 8 H s
39 -0.126387 2 O s 149 0.122412 6 N py
66 -0.114641 3 N py 181 -0.112179 7 N px
Vector 17 Occ=2.000000D+00 E=-5.965229D-01
MO Center= -2.0D-01, 2.1D-03, -3.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.168883 4 C px 152 -0.149895 6 N px
65 -0.143686 3 N px 215 0.134673 9 H s
9 -0.124449 1 C pz 67 -0.124747 3 N pz
38 -0.116769 2 O pz 90 0.111820 4 C px
154 -0.101571 6 N pz 148 -0.099587 6 N px
Vector 18 Occ=2.000000D+00 E=-5.926099D-01
MO Center= 1.2D-01, 1.1D-01, -1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.192468 6 N px 65 0.169352 3 N px
225 0.157449 10 H s 148 0.129029 6 N px
9 -0.124409 1 C pz 61 0.112135 3 N px
96 -0.110205 4 C pz 69 0.105017 3 N px
94 -0.104699 4 C px 224 0.102195 10 H s
Vector 19 Occ=2.000000D+00 E=-5.351906D-01
MO Center= -4.1D-01, -3.7D-01, -8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.191423 2 O px 39 -0.190478 2 O s
38 0.186354 2 O pz 40 0.144259 2 O px
124 0.144771 5 O py 42 0.141598 2 O pz
126 0.137610 5 O s 32 0.131083 2 O px
35 -0.129510 2 O s 34 0.126327 2 O pz
Vector 20 Occ=2.000000D+00 E=-5.245042D-01
MO Center= -3.2D-01, 1.4D+00, -5.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.267645 5 O s 124 0.260207 5 O py
122 0.202061 5 O s 120 0.183905 5 O py
95 -0.170420 4 C py 93 -0.167759 4 C s
128 0.164375 5 O py 38 -0.155740 2 O pz
42 -0.129612 2 O pz 91 -0.111934 4 C py
Vector 21 Occ=2.000000D+00 E=-4.877776D-01
MO Center= -5.2D-01, -8.9D-01, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.308684 2 O px 40 0.263393 2 O px
32 0.208455 2 O px 39 -0.126337 2 O s
42 -0.108623 2 O pz 124 -0.108849 5 O py
38 -0.106481 2 O pz 9 -0.104568 1 C pz
125 0.098931 5 O pz 96 0.097826 4 C pz
Vector 22 Occ=2.000000D+00 E=-4.304548D-01
MO Center= 2.6D-01, 3.6D-01, -1.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.222999 5 O pz 183 -0.202595 7 N pz
129 0.190611 5 O pz 187 -0.164877 7 N pz
154 -0.161823 6 N pz 121 0.149410 5 O pz
96 0.136840 4 C pz 158 -0.137204 6 N pz
179 -0.130677 7 N pz 38 0.125792 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.230726D-01
MO Center= 7.3D-01, -2.0D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.243405 7 N px 180 0.229838 7 N s
184 0.213347 7 N s 185 0.200940 7 N px
177 0.171278 7 N px 182 -0.159035 7 N py
123 0.145185 5 O px 6 -0.135022 1 C s
186 -0.134481 7 N py 127 0.123850 5 O px
Vector 24 Occ=2.000000D+00 E=-3.940332D-01
MO Center= -4.6D-01, 1.3D-01, -4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.320461 3 N pz 71 0.291709 3 N pz
63 0.206506 3 N pz 154 -0.188691 6 N pz
158 -0.171916 6 N pz 38 -0.139218 2 O pz
42 -0.129802 2 O pz 125 -0.128902 5 O pz
150 -0.121115 6 N pz 129 -0.111169 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.538696D-01
MO Center= -1.3D-01, 1.6D+00, -5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362725 5 O px 127 0.330236 5 O px
119 0.246246 5 O px 159 -0.175275 6 N s
184 -0.156486 7 N s 112 0.142101 4 C dxy
66 0.128552 3 N py 182 0.106708 7 N py
153 -0.092046 6 N py 181 -0.091908 7 N px
Vector 26 Occ=2.000000D+00 E=-2.921913D-01
MO Center= 3.0D-01, 3.4D-01, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245263 6 N pz 154 0.236054 6 N pz
183 -0.223457 7 N pz 125 -0.222175 5 O pz
187 -0.218849 7 N pz 129 -0.206406 5 O pz
9 -0.168951 1 C pz 13 -0.160984 1 C pz
150 0.154219 6 N pz 121 -0.149301 5 O pz
Vector 27 Occ=0.000000D+00 E=-1.367523D-02
MO Center= -8.4D-01, -2.4D+00, 7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.723294 8 H s 101 1.602683 4 C s
188 1.496098 7 N s 16 -1.383001 1 C py
14 -1.217419 1 C s 72 1.088042 3 N s
217 -0.897504 9 H s 103 -0.541641 4 C py
73 -0.371612 3 N px 227 -0.346832 10 H s
Vector 28 Occ=0.000000D+00 E= 6.172477D-03
MO Center= 1.6D-01, -1.8D-01, 2.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.483210 10 H s 207 1.461386 8 H s
217 -1.385680 9 H s 188 1.023315 7 N s
16 0.896202 1 C py 160 0.682863 6 N px
73 -0.539302 3 N px 161 0.533363 6 N py
226 -0.511406 10 H s 72 0.438758 3 N s
Vector 29 Occ=0.000000D+00 E= 1.178412D-02
MO Center= 2.4D-01, 4.6D-01, -9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.165667 9 H s 227 -2.158984 10 H s
188 1.880350 7 N s 14 -1.505847 1 C s
73 1.503749 3 N px 160 1.500472 6 N px
101 1.247440 4 C s 159 -1.214104 6 N s
16 -0.787314 1 C py 216 0.756761 9 H s
Vector 30 Occ=0.000000D+00 E= 4.090810D-02
MO Center= -2.7D-01, -6.0D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.128777 1 C py 14 1.708753 1 C s
17 1.418054 1 C pz 72 -1.298279 3 N s
97 0.965669 4 C s 104 0.853254 4 C pz
101 -0.836192 4 C s 103 0.816957 4 C py
160 0.816248 6 N px 75 -0.722189 3 N pz
Vector 31 Occ=0.000000D+00 E= 4.973597D-02
MO Center= 3.8D-03, -2.4D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.926087 1 C s 101 4.911298 4 C s
72 -3.112382 3 N s 188 -3.007828 7 N s
10 1.834123 1 C s 97 1.643327 4 C s
159 -1.540488 6 N s 217 -1.503862 9 H s
227 -1.429543 10 H s 73 -1.342323 3 N px
Vector 32 Occ=0.000000D+00 E= 5.932206D-02
MO Center= -9.6D-01, 6.5D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 2.829744 4 C py 15 2.711477 1 C px
16 2.177021 1 C py 130 -2.010912 5 O s
101 -1.983465 4 C s 188 -1.881161 7 N s
72 1.791368 3 N s 159 1.789072 6 N s
43 1.294518 2 O s 207 1.235425 8 H s
Vector 33 Occ=0.000000D+00 E= 6.162076D-02
MO Center= 4.1D-01, -2.3D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.936533 7 N s 15 -3.982727 1 C px
72 -2.379094 3 N s 16 2.174845 1 C py
159 -2.154674 6 N s 101 1.821826 4 C s
217 -1.715514 9 H s 130 -1.597344 5 O s
102 1.558985 4 C px 103 1.300972 4 C py
Vector 34 Occ=0.000000D+00 E= 6.571803D-02
MO Center= -1.3D-01, -5.8D-01, 4.9D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.095349 1 C s 72 -2.434871 3 N s
101 1.815171 4 C s 103 -1.644409 4 C py
43 -1.503236 2 O s 207 -1.440488 8 H s
10 1.166536 1 C s 159 -1.058556 6 N s
130 0.916827 5 O s 206 0.856939 8 H s
Vector 35 Occ=0.000000D+00 E= 8.003083D-02
MO Center= -2.8D-01, 2.9D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.979937 4 C s 14 3.841851 1 C s
16 3.193073 1 C py 72 -1.890762 3 N s
104 -1.655368 4 C pz 188 -1.521608 7 N s
159 1.502808 6 N s 17 1.487574 1 C pz
103 1.183484 4 C py 190 -0.782784 7 N py
Vector 36 Occ=0.000000D+00 E= 8.652124D-02
MO Center= -1.5D-01, 8.3D-01, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.618674 1 C py 72 -2.188490 3 N s
43 1.800520 2 O s 104 -1.752037 4 C pz
207 1.527056 8 H s 14 -1.401885 1 C s
130 1.400272 5 O s 103 -1.212209 4 C py
101 -1.079745 4 C s 188 0.975482 7 N s
Vector 37 Occ=0.000000D+00 E= 9.937028D-02
MO Center= -1.5D-01, -2.7D-01, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.476164 7 N s 14 6.083860 1 C s
72 6.038398 3 N s 101 -5.908182 4 C s
159 4.642592 6 N s 103 3.824010 4 C py
207 -3.125510 8 H s 102 2.963535 4 C px
16 -2.910139 1 C py 43 -2.375423 2 O s
Vector 38 Occ=0.000000D+00 E= 1.088336D-01
MO Center= -1.9D-01, 9.2D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.076906 6 N s 14 7.676898 1 C s
101 -6.843502 4 C s 102 -6.741866 4 C px
72 -3.838410 3 N s 217 -3.261749 9 H s
227 3.100277 10 H s 15 -2.571545 1 C px
103 2.506465 4 C py 43 -2.051035 2 O s
Vector 39 Occ=0.000000D+00 E= 1.197725D-01
MO Center= 1.4D-01, -8.3D-01, 1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.622063 4 C s 14 -17.064410 1 C s
188 14.156797 7 N s 159 -11.142909 6 N s
16 -10.921064 1 C py 103 -7.799035 4 C py
190 3.595361 7 N py 161 3.418727 6 N py
207 -3.290145 8 H s 43 -2.859461 2 O s
Vector 40 Occ=0.000000D+00 E= 1.348072D-01
MO Center= 3.5D-02, -3.2D-03, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.220615 4 C s 14 -4.619087 1 C s
16 -3.116409 1 C py 73 -2.174002 3 N px
103 -2.037938 4 C py 160 -1.309247 6 N px
10 1.034130 1 C s 162 -0.892503 6 N pz
75 0.881878 3 N pz 216 -0.860187 9 H s
Vector 41 Occ=0.000000D+00 E= 1.399261D-01
MO Center= -2.6D+00, 1.9D-01, -4.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.349751 6 N s 14 8.011908 1 C s
73 -6.269731 3 N px 16 6.130974 1 C py
101 -5.979082 4 C s 188 -5.176065 7 N s
217 -4.791286 9 H s 72 -3.891757 3 N s
10 3.140372 1 C s 103 2.960236 4 C py
Vector 42 Occ=0.000000D+00 E= 1.450943D-01
MO Center= 1.2D+00, 6.0D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.947529 1 C s 101 -8.132420 4 C s
188 5.458209 7 N s 161 4.932397 6 N py
159 -4.895660 6 N s 160 3.687468 6 N px
190 2.886037 7 N py 103 2.644664 4 C py
227 -2.610223 10 H s 74 2.298673 3 N py
Vector 43 Occ=0.000000D+00 E= 1.534032D-01
MO Center= 1.7D+00, 4.4D-01, 2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.223722 4 C s 188 -7.154586 7 N s
159 5.798900 6 N s 160 3.933132 6 N px
190 -3.590209 7 N py 227 -3.318569 10 H s
14 -3.042739 1 C s 161 -2.641500 6 N py
73 2.605364 3 N px 10 2.045841 1 C s
Vector 44 Occ=0.000000D+00 E= 1.665111D-01
MO Center= -1.9D-01, -9.4D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.446676 4 C s 16 -9.617591 1 C py
159 -7.294563 6 N s 188 5.630432 7 N s
14 -5.494127 1 C s 103 -4.263924 4 C py
190 3.837765 7 N py 10 3.644905 1 C s
207 -3.077985 8 H s 160 -2.513766 6 N px
Vector 45 Occ=0.000000D+00 E= 1.874318D-01
MO Center= 2.0D-01, -7.8D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.653532 4 C s 14 -3.654706 1 C s
188 -2.660838 7 N s 10 -2.263594 1 C s
103 -2.202196 4 C py 190 -2.176863 7 N py
102 -2.058629 4 C px 74 -2.005219 3 N py
159 1.607569 6 N s 16 -1.257914 1 C py
Vector 46 Occ=0.000000D+00 E= 1.898450D-01
MO Center= 5.7D-01, -4.6D-01, -1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.692701 4 C s 159 -3.219942 6 N s
10 -3.058552 1 C s 189 -2.861573 7 N px
188 2.810233 7 N s 15 2.501429 1 C px
160 2.364299 6 N px 101 2.174324 4 C s
206 -2.016652 8 H s 43 1.855870 2 O s
Vector 47 Occ=0.000000D+00 E= 2.036890D-01
MO Center= 5.6D-01, -7.3D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.526131 4 C s 43 2.463265 2 O s
191 -2.307368 7 N pz 72 2.223951 3 N s
162 2.187268 6 N pz 16 1.378059 1 C py
189 1.339188 7 N px 46 1.246014 2 O pz
97 -1.142480 4 C s 188 -1.137710 7 N s
Vector 48 Occ=0.000000D+00 E= 2.090068D-01
MO Center= -3.7D-01, -8.7D-02, 8.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.385756 4 C s 72 -10.822943 3 N s
159 -7.414658 6 N s 97 4.430482 4 C s
16 -3.904260 1 C py 103 -3.490125 4 C py
10 2.952709 1 C s 43 -2.208431 2 O s
207 -1.872933 8 H s 190 1.854080 7 N py
Vector 49 Occ=0.000000D+00 E= 2.225260D-01
MO Center= -2.0D-01, -4.9D-01, -5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.929216 1 C s 16 5.277640 1 C py
72 -4.308367 3 N s 188 -3.433881 7 N s
97 2.804190 4 C s 10 2.659551 1 C s
159 -2.297343 6 N s 206 2.303463 8 H s
17 -2.176761 1 C pz 75 1.910407 3 N pz
Vector 50 Occ=0.000000D+00 E= 2.308862D-01
MO Center= -3.4D-01, -2.1D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.625471 1 C s 74 5.614059 3 N py
16 5.106579 1 C py 101 -3.963367 4 C s
15 -3.896144 1 C px 190 -3.668328 7 N py
160 3.188917 6 N px 102 2.777296 4 C px
103 1.923311 4 C py 72 -1.817554 3 N s
Vector 51 Occ=0.000000D+00 E= 2.405926D-01
MO Center= -2.4D-01, -5.5D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.900894 6 N s 72 -5.547597 3 N s
101 -3.532829 4 C s 226 -3.102860 10 H s
190 -2.829931 7 N py 16 2.361372 1 C py
102 -2.239974 4 C px 17 -1.977086 1 C pz
189 -1.862044 7 N px 206 1.861405 8 H s
Vector 52 Occ=0.000000D+00 E= 2.484129D-01
MO Center= -1.9D-01, -1.1D+00, 3.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.033895 1 C s 159 -7.180512 6 N s
188 6.709985 7 N s 161 6.257682 6 N py
16 6.145174 1 C py 10 4.884426 1 C s
101 -4.699520 4 C s 73 -3.624354 3 N px
15 3.579912 1 C px 72 -2.956678 3 N s
Vector 53 Occ=0.000000D+00 E= 2.592206D-01
MO Center= -3.3D-01, -6.2D-01, 4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.900622 6 N s 188 -10.463243 7 N s
101 -8.895397 4 C s 14 7.980668 1 C s
16 7.780459 1 C py 190 -7.528323 7 N py
72 -5.266114 3 N s 43 -4.056113 2 O s
161 -3.274390 6 N py 10 3.091160 1 C s
Vector 54 Occ=0.000000D+00 E= 2.693023D-01
MO Center= 5.3D-02, 1.8D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -4.851360 3 N px 216 -4.596005 9 H s
14 4.473438 1 C s 226 -4.022282 10 H s
10 3.111590 1 C s 160 2.851262 6 N px
74 2.737347 3 N py 97 2.729768 4 C s
188 -2.603230 7 N s 159 2.512550 6 N s
Vector 55 Occ=0.000000D+00 E= 2.776014D-01
MO Center= -3.1D-01, -1.5D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.279397 6 N s 14 6.842066 1 C s
101 -6.438510 4 C s 72 -4.988755 3 N s
206 4.485966 8 H s 216 4.171156 9 H s
73 4.095234 3 N px 97 -3.366041 4 C s
43 -3.270901 2 O s 74 2.825470 3 N py
Vector 56 Occ=0.000000D+00 E= 2.878619D-01
MO Center= 8.6D-02, 4.9D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.415892 7 N s 159 -20.340909 6 N s
14 -9.527734 1 C s 101 8.694046 4 C s
190 7.299742 7 N py 161 6.954411 6 N py
10 -3.536381 1 C s 160 3.313309 6 N px
74 -3.018731 3 N py 184 -2.911854 7 N s
Vector 57 Occ=0.000000D+00 E= 2.973177D-01
MO Center= -1.5D-01, -1.1D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.421942 3 N s 161 -6.328076 6 N py
102 4.886735 4 C px 216 -4.826987 9 H s
188 -4.730089 7 N s 101 4.453263 4 C s
43 -4.342136 2 O s 14 -3.884769 1 C s
73 -3.717590 3 N px 189 -3.289926 7 N px
Vector 58 Occ=0.000000D+00 E= 3.058076D-01
MO Center= -2.0D-01, -2.4D-01, -1.7D-03, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.069336 3 N s 188 6.987152 7 N s
101 -6.511145 4 C s 190 5.196942 7 N py
161 4.258204 6 N py 14 3.789650 1 C s
43 -3.638821 2 O s 97 -3.422316 4 C s
159 -3.251199 6 N s 16 -2.757561 1 C py
Vector 59 Occ=0.000000D+00 E= 3.225564D-01
MO Center= -3.7D-01, 1.6D+00, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.510710 7 N s 159 5.018121 6 N s
104 3.338025 4 C pz 43 2.939052 2 O s
17 -2.763789 1 C pz 133 -2.460879 5 O pz
16 2.354976 1 C py 190 -2.306915 7 N py
206 -2.170967 8 H s 161 -2.049760 6 N py
Vector 60 Occ=0.000000D+00 E= 3.330697D-01
MO Center= 1.6D-01, 3.3D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.820416 7 N s 72 -8.430687 3 N s
73 -7.927363 3 N px 160 -5.195117 6 N px
216 -4.454313 9 H s 226 4.050504 10 H s
14 -3.919086 1 C s 101 3.742254 4 C s
217 -3.049829 9 H s 190 2.924609 7 N py
Vector 61 Occ=0.000000D+00 E= 3.399264D-01
MO Center= -3.0D-02, 1.1D+00, -6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.017352 6 N s 188 -26.763994 7 N s
14 10.782929 1 C s 101 -10.567065 4 C s
190 -8.405058 7 N py 161 -7.061226 6 N py
103 5.578692 4 C py 97 -4.732705 4 C s
102 -3.785203 4 C px 226 -3.608341 10 H s
Vector 62 Occ=0.000000D+00 E= 3.449618D-01
MO Center= 9.1D-03, 2.0D+00, -5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.227004 6 N s 101 -23.655771 4 C s
14 22.468985 1 C s 188 -21.741589 7 N s
103 11.349275 4 C py 16 11.202821 1 C py
97 -6.090973 4 C s 161 -6.067852 6 N py
160 -5.989802 6 N px 190 -5.230991 7 N py
Vector 63 Occ=0.000000D+00 E= 3.568165D-01
MO Center= 2.3D-01, 3.6D-01, -8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.036933 6 N s 188 -21.273556 7 N s
101 -19.847731 4 C s 14 16.339460 1 C s
16 13.964588 1 C py 190 -9.900385 7 N py
103 7.717241 4 C py 161 -7.218209 6 N py
130 7.020462 5 O s 72 -5.556439 3 N s
Vector 64 Occ=0.000000D+00 E= 3.732653D-01
MO Center= -2.3D-01, -9.0D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.061438 2 O s 188 -11.202154 7 N s
160 -5.892003 6 N px 101 -5.682574 4 C s
159 5.505073 6 N s 97 -5.223207 4 C s
16 3.933192 1 C py 74 3.631879 3 N py
226 3.553111 10 H s 189 3.297193 7 N px
Vector 65 Occ=0.000000D+00 E= 3.871886D-01
MO Center= -2.0D-01, -3.8D-02, 8.4D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.858372 3 N s 160 7.917956 6 N px
10 -7.191383 1 C s 159 -6.993883 6 N s
73 6.433861 3 N px 101 -5.954723 4 C s
226 -4.805889 10 H s 16 3.819127 1 C py
184 3.640390 7 N s 102 3.108659 4 C px
Vector 66 Occ=0.000000D+00 E= 3.996740D-01
MO Center= -5.3D-01, 1.3D+00, -7.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.138338 5 O s 74 -5.686252 3 N py
188 -4.787771 7 N s 43 -4.476666 2 O s
97 -4.379052 4 C s 132 -3.764952 5 O py
161 -3.189947 6 N py 72 2.088284 3 N s
45 -2.037825 2 O py 73 2.026708 3 N px
Vector 67 Occ=0.000000D+00 E= 4.704716D-01
MO Center= -4.2D-01, 1.0D-02, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.271704 6 N s 216 -6.015435 9 H s
101 -5.111337 4 C s 73 -4.687764 3 N px
130 4.020222 5 O s 12 3.309598 1 C py
99 -3.040745 4 C py 43 2.891563 2 O s
188 -2.847992 7 N s 16 2.689304 1 C py
Vector 68 Occ=0.000000D+00 E= 5.005372D-01
MO Center= 7.4D-02, 4.3D-02, -7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.722402 6 N s 188 -13.174426 7 N s
10 8.444292 1 C s 97 -7.629133 4 C s
101 -6.392171 4 C s 14 6.116432 1 C s
190 -5.276381 7 N py 161 -4.141727 6 N py
130 3.528633 5 O s 226 -3.133979 10 H s
Vector 69 Occ=0.000000D+00 E= 5.174070D-01
MO Center= -2.9D-01, -1.1D+00, 2.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.321046 6 N s 10 8.553181 1 C s
188 -7.966859 7 N s 97 -7.602842 4 C s
43 -3.800188 2 O s 190 -3.470485 7 N py
101 -3.429135 4 C s 130 3.239654 5 O s
14 3.112753 1 C s 226 -3.092075 10 H s
Vector 70 Occ=0.000000D+00 E= 5.408796D-01
MO Center= -1.9D-02, -4.3D-02, -3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.277089 4 C s 159 -8.882133 6 N s
10 8.297545 1 C s 101 7.349305 4 C s
72 -5.001968 3 N s 93 -3.550785 4 C s
188 3.009925 7 N s 99 -2.557948 4 C py
190 2.502681 7 N py 6 -2.257591 1 C s
Vector 71 Occ=0.000000D+00 E= 5.442117D-01
MO Center= -2.6D-01, -7.5D-01, 2.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.131286 1 C s 188 -6.434342 7 N s
97 5.108782 4 C s 14 4.419016 1 C s
159 4.426488 6 N s 11 3.874519 1 C px
73 -3.841674 3 N px 184 -3.428660 7 N s
216 -3.211933 9 H s 74 -2.657414 3 N py
Vector 72 Occ=0.000000D+00 E= 5.688436D-01
MO Center= -1.6D-01, -6.8D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.470201 1 C s 72 -8.448271 3 N s
14 6.994084 1 C s 97 6.629321 4 C s
188 -6.087967 7 N s 6 -4.825087 1 C s
68 -3.867165 3 N s 159 3.783494 6 N s
12 3.551302 1 C py 16 3.273223 1 C py
Vector 73 Occ=0.000000D+00 E= 6.007372D-01
MO Center= 2.7D-01, -4.1D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.018349 3 N s 68 5.986419 3 N s
188 5.303631 7 N s 99 5.097640 4 C py
10 -4.800213 1 C s 14 -4.616096 1 C s
155 3.693790 6 N s 130 -3.537410 5 O s
12 -3.354388 1 C py 16 -3.199256 1 C py
Vector 74 Occ=0.000000D+00 E= 6.131603D-01
MO Center= 9.9D-02, -3.3D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.076854 7 N s 97 9.822401 4 C s
159 -8.970243 6 N s 101 7.687062 4 C s
14 -6.884775 1 C s 10 -5.341249 1 C s
72 4.312658 3 N s 160 4.130381 6 N px
16 -4.074901 1 C py 190 3.911616 7 N py
Vector 75 Occ=0.000000D+00 E= 6.337250D-01
MO Center= -2.3D-01, -4.9D-01, -4.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.945672 4 C s 72 -8.515172 3 N s
68 -5.561765 3 N s 16 5.007197 1 C py
99 -4.968927 4 C py 159 -4.059101 6 N s
188 3.988368 7 N s 10 -3.463463 1 C s
43 3.089144 2 O s 155 -3.080170 6 N s
Vector 76 Occ=0.000000D+00 E= 6.489776D-01
MO Center= -1.4D-01, 7.8D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.659710 4 C s 10 6.173648 1 C s
188 -5.225971 7 N s 159 4.424112 6 N s
99 3.914392 4 C py 43 -3.326434 2 O s
161 -3.029930 6 N py 160 -2.703661 6 N px
155 2.561193 6 N s 226 2.467975 10 H s
Vector 77 Occ=0.000000D+00 E= 6.582041D-01
MO Center= -1.8D-01, 9.6D-01, -1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.639577 6 N s 97 -8.280694 4 C s
216 6.807811 9 H s 102 -5.616562 4 C px
72 -5.528878 3 N s 73 5.541029 3 N px
98 -4.878720 4 C px 226 -4.881384 10 H s
161 4.358053 6 N py 101 -4.286402 4 C s
Vector 78 Occ=0.000000D+00 E= 6.655090D-01
MO Center= 2.5D-01, -1.1D-01, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.529577 4 C s 11 -5.054732 1 C px
72 -3.601918 3 N s 188 3.507398 7 N s
184 3.280564 7 N s 43 -2.941090 2 O s
216 2.886191 9 H s 189 -2.810198 7 N px
39 -2.756314 2 O s 226 -2.718220 10 H s
Vector 79 Occ=0.000000D+00 E= 6.941370D-01
MO Center= -5.9D-01, -1.0D+00, 2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.451586 3 N s 14 -6.670179 1 C s
10 -6.163246 1 C s 184 -4.364890 7 N s
68 -3.412985 3 N s 159 3.298904 6 N s
73 2.782119 3 N px 6 2.714465 1 C s
155 -2.516379 6 N s 97 -2.398402 4 C s
Vector 80 Occ=0.000000D+00 E= 7.179411D-01
MO Center= -2.4D-01, 1.3D-01, 4.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.021921 4 C s 14 -4.673534 1 C s
97 4.200772 4 C s 72 -3.421920 3 N s
159 2.653905 6 N s 10 2.591898 1 C s
12 2.415777 1 C py 73 -2.230822 3 N px
130 -2.196460 5 O s 216 -2.019077 9 H s
Vector 81 Occ=0.000000D+00 E= 7.222269D-01
MO Center= 4.8D-02, 6.3D-01, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 4.850872 1 C py 43 4.626986 2 O s
130 4.448036 5 O s 99 -3.816512 4 C py
97 -3.558617 4 C s 160 3.473224 6 N px
226 -3.297807 10 H s 16 3.158589 1 C py
72 -3.115646 3 N s 10 -2.841460 1 C s
Vector 82 Occ=0.000000D+00 E= 7.305829D-01
MO Center= -3.3D-01, 7.2D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.461249 4 C s 101 8.248390 4 C s
72 -7.016734 3 N s 98 -4.732707 4 C px
155 4.661314 6 N s 14 -4.281376 1 C s
130 -3.997210 5 O s 10 3.762233 1 C s
73 -3.500808 3 N px 103 -2.983938 4 C py
Vector 83 Occ=0.000000D+00 E= 7.525172D-01
MO Center= 6.4D-02, -1.8D-02, 2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.862421 1 C s 68 -5.884495 3 N s
101 -5.468333 4 C s 72 -3.764801 3 N s
99 -3.689144 4 C py 159 2.931345 6 N s
98 -2.865888 4 C px 16 2.519067 1 C py
39 -2.491131 2 O s 11 -2.135636 1 C px
Vector 84 Occ=0.000000D+00 E= 7.626042D-01
MO Center= -7.9D-02, 2.7D-01, 5.6D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.196230 4 C s 159 -5.402851 6 N s
99 4.901793 4 C py 155 4.570921 6 N s
43 4.483063 2 O s 14 -4.122726 1 C s
68 3.924700 3 N s 11 3.872081 1 C px
12 3.617381 1 C py 188 -3.239079 7 N s
Vector 85 Occ=0.000000D+00 E= 7.828210D-01
MO Center= 8.5D-01, 1.4D-01, 1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.213122 6 N s 155 -5.445393 6 N s
160 -4.493798 6 N px 97 -3.716709 4 C s
226 3.360478 10 H s 72 -3.161421 3 N s
161 -2.652833 6 N py 73 -2.219278 3 N px
151 2.137827 6 N s 98 -2.012515 4 C px
Vector 86 Occ=0.000000D+00 E= 7.988121D-01
MO Center= -1.7D-01, -4.1D-01, 9.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.717898 2 O s 12 3.964015 1 C py
184 -3.185048 7 N s 97 -2.869090 4 C s
68 -2.631278 3 N s 188 -1.970048 7 N s
161 -1.939052 6 N py 99 1.904856 4 C py
155 -1.855965 6 N s 226 1.618461 10 H s
Vector 87 Occ=0.000000D+00 E= 8.263403D-01
MO Center= 2.8D-01, -1.9D-01, -5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.498481 7 N s 159 -11.868042 6 N s
97 7.551722 4 C s 101 6.905266 4 C s
14 -6.734708 1 C s 68 -4.274787 3 N s
161 3.346507 6 N py 160 3.015450 6 N px
43 -2.959192 2 O s 11 -2.513823 1 C px
Vector 88 Occ=0.000000D+00 E= 8.304226D-01
MO Center= -2.8D-01, -2.3D-01, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.210057 3 N s 72 -7.846569 3 N s
97 -7.130956 4 C s 184 -5.065747 7 N s
10 -4.747520 1 C s 160 -4.476739 6 N px
226 3.864734 10 H s 64 -3.763590 3 N s
130 3.665583 5 O s 159 3.304265 6 N s
Vector 89 Occ=0.000000D+00 E= 8.427241D-01
MO Center= 7.2D-02, 2.7D-01, -4.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.614175 1 C s 184 -7.898107 7 N s
73 -7.403687 3 N px 155 -7.203411 6 N s
72 -6.222462 3 N s 97 6.132701 4 C s
159 6.155870 6 N s 216 -5.579243 9 H s
160 -5.475002 6 N px 14 2.855363 1 C s
Vector 90 Occ=0.000000D+00 E= 8.476873D-01
MO Center= 7.1D-01, -6.7D-01, 5.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.992968 7 N s 159 -13.995512 6 N s
14 -6.691749 1 C s 101 5.937184 4 C s
184 -5.156899 7 N s 10 -3.832438 1 C s
97 3.125580 4 C s 72 -2.760971 3 N s
161 2.629787 6 N py 190 2.445841 7 N py
Vector 91 Occ=0.000000D+00 E= 8.600724D-01
MO Center= 6.3D-01, -1.0D-01, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.828415 6 N s 188 -8.926958 7 N s
97 -5.164863 4 C s 160 -4.308604 6 N px
101 -4.205354 4 C s 14 3.620446 1 C s
161 -3.299153 6 N py 72 -3.160530 3 N s
155 -2.908376 6 N s 226 2.785580 10 H s
Vector 92 Occ=0.000000D+00 E= 8.843446D-01
MO Center= 5.5D-02, -4.6D-01, 1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.853091 6 N s 155 -8.381281 6 N s
188 -7.426943 7 N s 101 -7.064203 4 C s
14 5.519741 1 C s 16 4.802386 1 C py
184 4.602388 7 N s 97 4.284596 4 C s
190 -4.104066 7 N py 186 4.055213 7 N py
Vector 93 Occ=0.000000D+00 E= 9.348903D-01
MO Center= 4.1D-02, -9.8D-02, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.000866 7 N s 155 -13.138582 6 N s
10 -8.280485 1 C s 101 -7.876338 4 C s
159 7.642109 6 N s 14 7.071874 1 C s
188 -6.676791 7 N s 98 5.186746 4 C px
11 -4.871310 1 C px 16 4.598099 1 C py
Vector 94 Occ=0.000000D+00 E= 9.472490D-01
MO Center= 4.3D-02, -5.2D-01, 5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.868308 2 O s 43 -1.849925 2 O s
160 1.696777 6 N px 205 -1.704063 8 H s
71 -1.483358 3 N pz 184 1.434422 7 N s
159 1.403029 6 N s 158 1.335940 6 N pz
187 -1.313064 7 N pz 97 1.285321 4 C s
Vector 95 Occ=0.000000D+00 E= 9.616664D-01
MO Center= 1.9D-01, -9.3D-01, 7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.332892 6 N s 188 -13.696789 7 N s
14 6.992083 1 C s 101 -6.974817 4 C s
155 -5.782303 6 N s 16 4.709846 1 C py
190 -4.666011 7 N py 68 -4.263053 3 N s
10 4.235592 1 C s 72 -3.928910 3 N s
Vector 96 Occ=0.000000D+00 E= 9.674583D-01
MO Center= 1.8D-01, -4.8D-02, 2.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.551108 7 N s 159 -10.094518 6 N s
184 -9.228289 7 N s 155 7.239607 6 N s
43 7.071952 2 O s 12 5.948515 1 C py
130 -5.799976 5 O s 99 5.606253 4 C py
190 4.179216 7 N py 161 4.110768 6 N py
Vector 97 Occ=0.000000D+00 E= 9.916865D-01
MO Center= -1.7D-01, 6.9D-02, -2.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.802907 4 C s 68 -7.148347 3 N s
10 6.654087 1 C s 99 -6.202235 4 C py
155 -5.721277 6 N s 184 -5.277852 7 N s
69 -5.019866 3 N px 72 -3.283384 3 N s
188 -3.193236 7 N s 12 3.145978 1 C py
Vector 98 Occ=0.000000D+00 E= 1.035750D+00
MO Center= -2.7D-01, -1.2D-01, 2.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.135106 4 C s 10 6.289741 1 C s
68 -5.492841 3 N s 155 -5.287154 6 N s
43 -4.968760 2 O s 101 4.209500 4 C s
99 -3.988101 4 C py 69 -3.431845 3 N px
188 3.174282 7 N s 72 -3.008148 3 N s
Vector 99 Occ=0.000000D+00 E= 1.044274D+00
MO Center= -3.9D-01, -2.0D-01, -6.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.628009 2 O s 184 4.217998 7 N s
10 -4.112813 1 C s 126 3.775210 5 O s
69 3.229022 3 N px 155 2.702628 6 N s
72 2.664361 3 N s 114 -2.441537 4 C dyy
128 -2.273040 5 O py 40 2.157509 2 O px
Vector 100 Occ=0.000000D+00 E= 1.083612D+00
MO Center= -4.0D-02, 8.8D-01, 9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 5.164490 4 C py 130 -5.172269 5 O s
69 4.596873 3 N px 10 -3.210622 1 C s
68 3.219326 3 N s 184 2.877957 7 N s
101 -2.659873 4 C s 128 2.641913 5 O py
126 -2.516474 5 O s 14 2.474007 1 C s
Vector 101 Occ=0.000000D+00 E= 1.095728D+00
MO Center= -1.9D-01, -2.6D-01, -1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.617773 7 N s 159 7.417197 6 N s
184 -7.354454 7 N s 156 -5.592342 6 N px
68 5.553450 3 N s 99 5.245265 4 C py
97 -5.084083 4 C s 11 4.273109 1 C px
101 -4.048136 4 C s 155 4.041754 6 N s
Vector 102 Occ=0.000000D+00 E= 1.105701D+00
MO Center= -5.7D-01, -1.2D+00, -3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.801001 2 O s 101 -6.973793 4 C s
16 6.334327 1 C py 188 -5.699087 7 N s
14 5.420489 1 C s 97 4.334303 4 C s
68 -3.287002 3 N s 126 -3.082989 5 O s
12 3.011164 1 C py 103 2.726108 4 C py
Vector 103 Occ=0.000000D+00 E= 1.106425D+00
MO Center= -2.2D-01, -1.7D-02, -7.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.799647 7 N s 69 4.286558 3 N px
97 3.721403 4 C s 10 -3.088533 1 C s
43 -2.808885 2 O s 12 -2.622484 1 C py
215 2.449391 9 H s 155 -2.255567 6 N s
72 2.132412 3 N s 39 1.825436 2 O s
Vector 104 Occ=0.000000D+00 E= 1.151313D+00
MO Center= -6.5D-01, -5.6D-01, -1.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.360839 1 C s 184 -5.393486 7 N s
39 3.134241 2 O s 159 3.144860 6 N s
12 2.438471 1 C py 11 2.257844 1 C px
72 -2.055131 3 N s 42 1.910417 2 O pz
14 1.889284 1 C s 130 -1.856925 5 O s
Vector 105 Occ=0.000000D+00 E= 1.178802D+00
MO Center= -3.7D-01, 2.8D-01, 3.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.696784 7 N s 39 -6.765473 2 O s
12 -5.143908 1 C py 11 -4.803344 1 C px
10 -3.605346 1 C s 130 3.215036 5 O s
126 -2.223748 5 O s 97 -2.155993 4 C s
226 2.041487 10 H s 69 1.923393 3 N px
Vector 106 Occ=0.000000D+00 E= 1.198083D+00
MO Center= -8.5D-02, 4.8D-01, -2.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.177828 1 C s 184 -7.666337 7 N s
97 -6.655177 4 C s 68 5.243897 3 N s
99 4.752805 4 C py 155 4.198485 6 N s
11 4.109847 1 C px 126 -3.349341 5 O s
188 -2.997077 7 N s 159 2.453120 6 N s
Vector 107 Occ=0.000000D+00 E= 1.220097D+00
MO Center= -8.4D-02, 7.5D-01, 6.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.745846 1 C s 68 -3.307483 3 N s
97 2.896627 4 C s 157 -2.436824 6 N py
39 -2.149053 2 O s 11 -1.900581 1 C px
41 -1.739997 2 O py 102 1.615175 4 C px
98 1.564173 4 C px 74 1.495553 3 N py
Vector 108 Occ=0.000000D+00 E= 1.228052D+00
MO Center= -3.1D-01, 1.5D+00, -2.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.665731 4 C s 68 6.429652 3 N s
184 -3.447726 7 N s 11 2.890847 1 C px
155 2.768914 6 N s 156 -2.532277 6 N px
14 -2.130992 1 C s 10 -1.945338 1 C s
99 1.851038 4 C py 12 -1.662117 1 C py
Vector 109 Occ=0.000000D+00 E= 1.253198D+00
MO Center= -1.5D-01, 1.4D+00, -8.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.176328 4 C s 188 5.301784 7 N s
126 -4.295874 5 O s 101 3.614907 4 C s
10 -3.255088 1 C s 14 -3.226643 1 C s
159 -3.236284 6 N s 157 -2.895696 6 N py
39 2.327990 2 O s 72 -2.328348 3 N s
Vector 110 Occ=0.000000D+00 E= 1.271071D+00
MO Center= -4.0D-02, -3.5D-01, 1.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.333292 7 N s 68 5.998946 3 N s
97 -5.784815 4 C s 11 4.468912 1 C px
10 -3.663049 1 C s 155 3.592622 6 N s
72 2.497859 3 N s 41 2.224783 2 O py
156 -2.096074 6 N px 185 1.871748 7 N px
Vector 111 Occ=0.000000D+00 E= 1.288964D+00
MO Center= -4.0D-01, 5.8D-02, -5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.632245 2 O s 12 6.868345 1 C py
11 6.514343 1 C px 126 -6.091889 5 O s
159 -5.338276 6 N s 98 -5.265733 4 C px
155 5.252416 6 N s 184 -4.836224 7 N s
70 -4.573852 3 N py 68 -4.175086 3 N s
Vector 112 Occ=0.000000D+00 E= 1.324207D+00
MO Center= 3.9D-02, -2.3D-02, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.327487 1 C s 97 -11.560486 4 C s
159 11.177627 6 N s 188 -9.495653 7 N s
184 9.051676 7 N s 157 5.878489 6 N py
155 -5.026028 6 N s 68 -4.816272 3 N s
70 4.529165 3 N py 72 -4.353976 3 N s
Vector 113 Occ=0.000000D+00 E= 1.343601D+00
MO Center= -1.6D-01, -1.5D-01, 1.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 9.837988 1 C py 126 -7.893088 5 O s
39 6.985105 2 O s 184 -6.763146 7 N s
99 5.585638 4 C py 70 4.624179 3 N py
157 -4.526161 6 N py 68 -4.404221 3 N s
43 3.138780 2 O s 186 -3.142668 7 N py
Vector 114 Occ=0.000000D+00 E= 1.371735D+00
MO Center= 7.6D-02, 1.2D-01, -3.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.014602 4 C s 10 -2.760294 1 C s
126 -2.714322 5 O s 188 2.399146 7 N s
159 -2.225596 6 N s 160 1.918665 6 N px
99 1.809293 4 C py 68 1.740741 3 N s
70 -1.659180 3 N py 226 -1.575242 10 H s
Vector 115 Occ=0.000000D+00 E= 1.379765D+00
MO Center= -2.4D-01, -1.5D+00, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.006209 7 N s 97 -3.186152 4 C s
157 2.802223 6 N py 206 2.752013 8 H s
10 -1.745456 1 C s 159 1.633864 6 N s
98 -1.509330 4 C px 39 -1.481827 2 O s
14 -1.384917 1 C s 11 -1.312145 1 C px
Vector 116 Occ=0.000000D+00 E= 1.430471D+00
MO Center= 1.1D-01, 4.1D-01, -3.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.550870 1 C s 99 10.980185 4 C py
126 -9.504322 5 O s 97 8.380369 4 C s
68 6.984948 3 N s 155 5.704321 6 N s
130 -5.500268 5 O s 184 -4.810978 7 N s
6 -4.777139 1 C s 101 4.143895 4 C s
Vector 117 Occ=0.000000D+00 E= 1.447179D+00
MO Center= -5.3D-01, 4.0D-01, -1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.857734 9 H s 155 4.568448 6 N s
226 -4.150236 10 H s 73 4.117756 3 N px
10 -4.065404 1 C s 98 -4.012989 4 C px
72 -3.201698 3 N s 159 3.131475 6 N s
69 3.107488 3 N px 215 3.032622 9 H s
Vector 118 Occ=0.000000D+00 E= 1.458287D+00
MO Center= -4.9D-01, -5.1D-02, -8.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.048069 4 C py 126 -7.976377 5 O s
155 5.723632 6 N s 159 5.545672 6 N s
156 -5.441332 6 N px 39 -3.898848 2 O s
98 -3.841477 4 C px 10 -3.497430 1 C s
68 3.329013 3 N s 97 -3.307125 4 C s
Vector 119 Occ=0.000000D+00 E= 1.480659D+00
MO Center= 1.2D-01, -1.4D-01, 2.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.656253 6 N s 126 -5.450449 5 O s
10 5.094745 1 C s 97 -4.458880 4 C s
188 -4.245754 7 N s 99 3.976305 4 C py
39 3.821905 2 O s 184 -2.830391 7 N s
98 -2.780829 4 C px 155 2.642067 6 N s
Vector 120 Occ=0.000000D+00 E= 1.517557D+00
MO Center= 2.1D-01, 7.3D-01, -6.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.099851 7 N s 157 4.085926 6 N py
126 3.953351 5 O s 97 3.304565 4 C s
12 -3.270446 1 C py 155 -3.005647 6 N s
186 2.800600 7 N py 114 -2.758091 4 C dyy
93 -2.598906 4 C s 156 -2.506474 6 N px
Vector 121 Occ=0.000000D+00 E= 1.547520D+00
MO Center= -5.4D-02, 9.4D-01, -6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.362301 4 C s 101 6.859682 4 C s
72 -6.213499 3 N s 93 -6.007292 4 C s
10 5.794937 1 C s 159 -5.319585 6 N s
111 -5.210465 4 C dxx 126 4.970254 5 O s
70 4.844390 3 N py 114 -4.441130 4 C dyy
Vector 122 Occ=0.000000D+00 E= 1.569476D+00
MO Center= 4.3D-01, 2.3D-01, 5.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.547976 4 C s 156 6.991111 6 N px
99 -6.723514 4 C py 155 -6.514188 6 N s
188 5.374221 7 N s 225 -5.220715 10 H s
68 -5.171737 3 N s 126 5.173908 5 O s
69 -4.845832 3 N px 159 -4.752607 6 N s
Vector 123 Occ=0.000000D+00 E= 1.570941D+00
MO Center= -4.6D-01, -4.6D-01, 1.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.495223 4 C s 10 12.323477 1 C s
68 -10.526735 3 N s 72 -8.254265 3 N s
69 -7.631977 3 N px 99 -7.151486 4 C py
24 -4.785594 1 C dxx 14 4.711891 1 C s
6 -4.309749 1 C s 73 -4.245216 3 N px
Vector 124 Occ=0.000000D+00 E= 1.608616D+00
MO Center= -3.0D-01, 2.0D-01, 9.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.754502 6 N s 99 4.291450 4 C py
156 -4.056755 6 N px 97 -3.981275 4 C s
126 -3.924769 5 O s 98 -3.192897 4 C px
188 -3.009382 7 N s 159 2.936313 6 N s
11 2.313551 1 C px 151 -1.988587 6 N s
Vector 125 Occ=0.000000D+00 E= 1.645407D+00
MO Center= 1.4D-01, -1.3D-01, -1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.662421 6 N s 184 5.173824 7 N s
156 -3.668133 6 N px 11 -3.222562 1 C px
70 3.185661 3 N py 101 3.082563 4 C s
68 -2.855596 3 N s 14 -2.647917 1 C s
126 2.550276 5 O s 93 -2.385773 4 C s
Vector 126 Occ=0.000000D+00 E= 1.663198D+00
MO Center= 1.1D-01, 1.4D-01, 8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.280767 3 N s 39 3.865719 2 O s
11 2.352540 1 C px 69 2.340108 3 N px
10 -2.197032 1 C s 72 2.117452 3 N s
26 2.042122 1 C dxz 99 1.955695 4 C py
184 -1.717668 7 N s 200 1.651720 7 N dxz
Vector 127 Occ=0.000000D+00 E= 1.723090D+00
MO Center= 5.0D-01, 1.9D-01, 3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.935156 7 N s 10 -2.219652 1 C s
68 1.681649 3 N s 202 -1.585014 7 N dyz
11 -1.538329 1 C px 173 -1.512243 6 N dyz
39 -1.382697 2 O s 126 1.388258 5 O s
188 1.279437 7 N s 157 1.205991 6 N py
Vector 128 Occ=0.000000D+00 E= 1.738381D+00
MO Center= -1.3D-01, 1.1D+00, -1.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.868925 3 N s 12 -6.118316 1 C py
69 5.631768 3 N px 10 -4.443554 1 C s
72 3.850532 3 N s 39 -3.340699 2 O s
184 3.296819 7 N s 215 2.948667 9 H s
156 -2.909179 6 N px 97 -2.728571 4 C s
Vector 129 Occ=0.000000D+00 E= 1.816312D+00
MO Center= -6.1D-02, -2.2D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.974088 3 N s 97 -6.572904 4 C s
10 -4.661915 1 C s 184 3.667945 7 N s
69 3.011768 3 N px 157 2.856605 6 N py
99 2.255949 4 C py 70 -2.168758 3 N py
64 -2.134042 3 N s 98 -1.973360 4 C px
Vector 130 Occ=0.000000D+00 E= 1.842313D+00
MO Center= -4.5D-01, -3.4D-01, -2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.948152 4 C s 159 -3.642705 6 N s
155 -3.592003 6 N s 101 3.454163 4 C s
14 -2.480331 1 C s 98 2.450231 4 C px
83 2.413469 3 N dxy 70 2.295800 3 N py
188 1.767891 7 N s 112 -1.708613 4 C dxy
Vector 131 Occ=0.000000D+00 E= 1.886421D+00
MO Center= 2.1D-01, -2.6D-01, 3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.554851 7 N s 10 -9.293178 1 C s
11 -5.544760 1 C px 14 -5.034496 1 C s
69 4.285669 3 N px 185 -4.063838 7 N px
101 4.002768 4 C s 188 3.661892 7 N s
12 -3.530809 1 C py 159 -3.518449 6 N s
Vector 132 Occ=0.000000D+00 E= 1.931520D+00
MO Center= 4.5D-01, -5.7D-01, 8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.773576 7 N s 155 -8.519537 6 N s
186 6.274276 7 N py 10 -5.516435 1 C s
157 5.183978 6 N py 188 -4.847897 7 N s
159 4.414041 6 N s 12 -4.140450 1 C py
101 -3.729395 4 C s 180 -3.609309 7 N s
Vector 133 Occ=0.000000D+00 E= 1.962871D+00
MO Center= -7.0D-02, 5.4D-01, -6.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.083125 3 N s 155 5.876396 6 N s
97 -2.389967 4 C s 12 -2.287863 1 C py
184 2.136826 7 N s 159 -2.047853 6 N s
87 -1.884667 3 N dzz 64 -1.497808 3 N s
99 1.479941 4 C py 114 -1.454686 4 C dyy
Vector 134 Occ=0.000000D+00 E= 1.972365D+00
MO Center= -2.2D-01, 4.3D-01, -5.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.753697 3 N s 155 7.411974 6 N s
39 2.307333 2 O s 99 2.271515 4 C py
215 -2.277115 9 H s 97 -2.251694 4 C s
87 -2.156742 3 N dzz 159 -2.056232 6 N s
27 -1.851885 1 C dyy 101 1.830665 4 C s
Vector 135 Occ=0.000000D+00 E= 2.019195D+00
MO Center= 2.1D-01, -2.9D-01, 4.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.017903 7 N s 11 -6.047969 1 C px
185 -5.101120 7 N px 155 -4.311040 6 N s
188 4.000643 7 N s 159 -3.635752 6 N s
98 3.051848 4 C px 10 -2.928451 1 C s
156 2.631797 6 N px 68 -2.528914 3 N s
Vector 136 Occ=0.000000D+00 E= 2.032400D+00
MO Center= 2.7D-01, 2.8D-01, 1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.060951 6 N s 159 -11.191077 6 N s
68 -9.422034 3 N s 188 6.032052 7 N s
184 -5.920709 7 N s 101 4.987835 4 C s
72 4.962451 3 N s 14 -4.241393 1 C s
160 3.942285 6 N px 225 -3.882203 10 H s
Vector 137 Occ=0.000000D+00 E= 2.055319D+00
MO Center= -1.6D-01, -9.1D-01, -4.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.953775 7 N s 159 5.437178 6 N s
188 -3.580008 7 N s 155 -3.124554 6 N s
10 2.407391 1 C s 185 2.389541 7 N px
28 -2.133859 1 C dyz 225 2.099934 10 H s
69 -1.857391 3 N px 161 -1.804680 6 N py
Vector 138 Occ=0.000000D+00 E= 2.128714D+00
MO Center= -2.4D-02, -3.4D-01, 9.6D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.177064 7 N s 39 -4.572888 2 O s
215 4.161966 9 H s 10 -3.506147 1 C s
205 3.339018 8 H s 72 3.306479 3 N s
99 2.959290 4 C py 225 2.898589 10 H s
82 -2.753535 3 N dxx 27 2.690590 1 C dyy
Vector 139 Occ=0.000000D+00 E= 2.145366D+00
MO Center= 1.9D-01, 2.7D-01, -7.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 5.410168 4 C dyy 159 4.800148 6 N s
188 -4.223385 7 N s 215 4.050119 9 H s
225 3.854660 10 H s 12 -3.581019 1 C py
126 -3.463638 5 O s 72 3.165610 3 N s
184 2.648085 7 N s 169 -2.595668 6 N dxx
Vector 140 Occ=0.000000D+00 E= 2.173293D+00
MO Center= -5.7D-01, -1.1D+00, -4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.554290 2 O s 205 -5.353416 8 H s
68 3.219868 3 N s 40 2.850005 2 O px
27 -2.274344 1 C dyy 42 2.275047 2 O pz
184 1.670771 7 N s 55 1.658043 2 O dxz
212 -1.598619 8 H py 157 -1.453407 6 N py
Vector 141 Occ=0.000000D+00 E= 2.215204D+00
MO Center= 4.5D-01, -8.2D-01, 6.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.554070 7 N s 188 -11.153017 7 N s
159 6.240689 6 N s 155 -5.893665 6 N s
68 -5.250773 3 N s 25 4.012824 1 C dxy
14 3.860454 1 C s 180 -3.506346 7 N s
198 -3.392773 7 N dxx 101 -3.229037 4 C s
Vector 142 Occ=0.000000D+00 E= 2.230916D+00
MO Center= -8.1D-03, 8.1D-01, 1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.654057 7 N s 188 -2.921814 7 N s
115 -2.261500 4 C dyz 14 2.181440 1 C s
39 2.058300 2 O s 144 -1.661828 5 O dyz
101 -1.563089 4 C s 201 -1.335912 7 N dyy
203 -1.305817 7 N dzz 180 -1.254391 7 N s
Vector 143 Occ=0.000000D+00 E= 2.258536D+00
MO Center= 5.4D-03, 1.4D-01, 7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.822814 6 N s 188 -3.671388 7 N s
12 3.496548 1 C py 215 -3.511541 9 H s
43 3.280534 2 O s 225 -2.870863 10 H s
205 2.529271 8 H s 41 2.406636 2 O py
11 2.335881 1 C px 114 -2.298708 4 C dyy
Vector 144 Occ=0.000000D+00 E= 2.340932D+00
MO Center= -2.0D-01, -5.2D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.426655 6 N s 159 -4.324681 6 N s
205 -3.946953 8 H s 215 3.339520 9 H s
188 3.003133 7 N s 25 2.810031 1 C dxy
39 2.719877 2 O s 27 2.501250 1 C dyy
70 -2.300678 3 N py 69 2.251057 3 N px
Vector 145 Occ=0.000000D+00 E= 2.384224D+00
MO Center= 6.4D-02, 3.8D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.243802 6 N s 215 4.830596 9 H s
225 -4.572013 10 H s 188 -4.452540 7 N s
72 -3.814886 3 N s 39 -3.702000 2 O s
82 -3.718074 3 N dxx 155 -3.701356 6 N s
112 3.612577 4 C dxy 169 3.556621 6 N dxx
Vector 146 Occ=0.000000D+00 E= 2.524533D+00
MO Center= -1.7D-01, -1.0D+00, 6.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.416062 2 O s 12 4.389023 1 C py
225 -4.023323 10 H s 41 3.342645 2 O py
156 2.768336 6 N px 11 2.619318 1 C px
157 2.584605 6 N py 6 -2.359065 1 C s
27 -2.209502 1 C dyy 35 -2.066668 2 O s
Vector 147 Occ=0.000000D+00 E= 2.612775D+00
MO Center= -4.8D-01, -1.2D+00, 4.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.864148 2 O s 25 -3.956885 1 C dxy
12 3.301825 1 C py 205 -2.663659 8 H s
24 -2.529462 1 C dxx 41 2.357687 2 O py
14 2.279561 1 C s 6 -2.222871 1 C s
68 -1.979832 3 N s 101 -1.966702 4 C s
Vector 148 Occ=0.000000D+00 E= 2.662918D+00
MO Center= 2.5D-02, 1.3D+00, -3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.015051 4 C dxy 159 -3.313516 6 N s
25 2.813552 1 C dxy 188 2.712956 7 N s
155 2.464649 6 N s 101 2.444679 4 C s
14 -2.418676 1 C s 172 -1.898170 6 N dyy
141 1.737494 5 O dxy 126 1.573536 5 O s
Vector 149 Occ=0.000000D+00 E= 2.705680D+00
MO Center= -3.1D-01, 1.9D+00, -7.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.552842 5 O s 99 -6.683281 4 C py
128 -6.098937 5 O py 39 -5.636250 2 O s
12 -4.951746 1 C py 184 4.774264 7 N s
93 -4.377963 4 C s 114 -3.932445 4 C dyy
97 -3.848942 4 C s 155 -3.699324 6 N s
Vector 150 Occ=0.000000D+00 E= 2.774410D+00
MO Center= -6.0D-01, -2.0D+00, 1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.196503 4 C s 10 3.114004 1 C s
39 2.929232 2 O s 16 -2.353150 1 C py
68 -2.350054 3 N s 43 -2.328505 2 O s
188 2.098297 7 N s 14 -2.060120 1 C s
97 1.583919 4 C s 184 -1.407889 7 N s
Vector 151 Occ=0.000000D+00 E= 2.893757D+00
MO Center= -1.9D-01, -1.8D-01, -1.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.480182 1 C pz 126 -1.165026 5 O s
97 -1.138732 4 C s 69 1.120485 3 N px
96 1.090645 4 C pz 99 1.068510 4 C py
5 -1.037454 1 C pz 215 1.029609 9 H s
39 -0.909544 2 O s 101 -0.869999 4 C s
Vector 152 Occ=0.000000D+00 E= 2.931903D+00
MO Center= -2.3D-01, 3.3D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.246445 4 C s 96 -1.519093 4 C pz
16 -1.385497 1 C py 159 -1.359551 6 N s
14 -1.281521 1 C s 68 -1.245846 3 N s
9 1.161944 1 C pz 188 1.161512 7 N s
92 1.022006 4 C pz 97 0.954497 4 C s
Vector 153 Occ=0.000000D+00 E= 3.068967D+00
MO Center= 1.1D-01, 5.3D-01, 1.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 -4.657901 10 H s 215 4.626434 9 H s
69 4.520138 3 N px 184 4.526179 7 N s
159 -4.077429 6 N s 156 3.951964 6 N px
188 2.804270 7 N s 11 -2.253986 1 C px
112 -1.811049 4 C dxy 72 1.781464 3 N s
Vector 154 Occ=0.000000D+00 E= 3.199390D+00
MO Center= -4.7D-01, 1.4D+00, -9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.885255 5 O s 39 3.492005 2 O s
43 -2.599476 2 O s 99 -2.512096 4 C py
143 -2.499706 5 O dyy 140 -2.398753 5 O dxx
145 -2.384639 5 O dzz 130 -2.261236 5 O s
155 -2.100407 6 N s 122 -1.595040 5 O s
Vector 155 Occ=0.000000D+00 E= 3.213927D+00
MO Center= -3.7D-01, 1.0D-01, -4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.735651 2 O s 184 -3.582007 7 N s
126 -3.020797 5 O s 114 -2.946754 4 C dyy
72 2.814263 3 N s 99 2.717862 4 C py
43 -2.702851 2 O s 69 2.446424 3 N px
155 2.199043 6 N s 16 -1.999989 1 C py
Vector 156 Occ=0.000000D+00 E= 3.238351D+00
MO Center= -6.3D-01, -8.1D-01, -6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.538456 2 O s 126 -5.365782 5 O s
12 3.152275 1 C py 69 -2.614481 3 N px
114 2.344506 4 C dyy 72 -2.232648 3 N s
159 -2.157380 6 N s 58 -2.102455 2 O dzz
53 -2.057956 2 O dxx 43 -2.040116 2 O s
Vector 157 Occ=0.000000D+00 E= 3.286316D+00
MO Center= -1.1D-01, 2.6D-01, -2.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.822801 7 N s 126 1.991849 5 O s
107 1.326794 4 C dxz 10 -1.312076 1 C s
99 -1.243012 4 C py 20 -1.171887 1 C dxz
157 1.085730 6 N py 205 -1.032144 8 H s
12 -0.984258 1 C py 155 -0.943637 6 N s
Vector 158 Occ=0.000000D+00 E= 3.317926D+00
MO Center= -1.6D-01, 3.8D-01, -4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.772294 7 N s 126 2.524922 5 O s
72 -1.554696 3 N s 99 -1.529680 4 C py
39 -1.389658 2 O s 11 -1.300301 1 C px
156 1.287992 6 N px 155 -1.185187 6 N s
225 -1.186170 10 H s 107 -1.146411 4 C dxz
Vector 159 Occ=0.000000D+00 E= 3.382565D+00
MO Center= -3.4D-01, 3.4D-02, -3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.783019 1 C s 97 -3.578066 4 C s
184 -2.011232 7 N s 12 1.864250 1 C py
157 1.525657 6 N py 72 -1.491194 3 N s
225 -1.423063 10 H s 11 1.316428 1 C px
74 1.253326 3 N py 188 -1.170911 7 N s
Vector 160 Occ=0.000000D+00 E= 3.405286D+00
MO Center= -1.7D-01, 7.3D-02, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.182330 3 N s 97 -4.869702 4 C s
155 4.746736 6 N s 99 4.716711 4 C py
184 -4.140743 7 N s 69 3.041612 3 N px
156 -2.652261 6 N px 11 2.443414 1 C px
126 -2.210570 5 O s 72 2.032662 3 N s
Vector 161 Occ=0.000000D+00 E= 3.415612D+00
MO Center= -1.9D-01, 7.4D-02, -2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.044948 1 C s 39 2.823460 2 O s
97 2.356838 4 C s 126 -2.295366 5 O s
184 -2.280678 7 N s 68 -1.639760 3 N s
205 -1.421917 8 H s 12 1.333775 1 C py
26 1.265786 1 C dxz 109 -1.039729 4 C dyz
Vector 162 Occ=0.000000D+00 E= 3.429955D+00
MO Center= -1.9D-01, -1.3D-01, -1.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.076967 7 N s 155 -3.173772 6 N s
126 2.912734 5 O s 10 -1.978202 1 C s
11 -1.895587 1 C px 39 -1.709023 2 O s
99 -1.577972 4 C py 25 -1.397684 1 C dxy
159 1.275420 6 N s 114 -1.264689 4 C dyy
Vector 163 Occ=0.000000D+00 E= 3.477346D+00
MO Center= -1.7D-01, 3.1D-01, -4.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.263071 6 N s 126 -2.005411 5 O s
184 -1.978779 7 N s 98 -1.885585 4 C px
156 -1.886739 6 N px 112 1.812815 4 C dxy
97 -1.490079 4 C s 99 1.452781 4 C py
28 1.152026 1 C dyz 114 1.149248 4 C dyy
Vector 164 Occ=0.000000D+00 E= 3.524539D+00
MO Center= -1.8D-01, 5.4D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.678329 3 N s 97 -2.404769 4 C s
112 -2.303279 4 C dxy 69 2.213490 3 N px
94 2.215978 4 C px 98 1.989952 4 C px
99 1.928451 4 C py 70 1.644472 3 N py
155 -1.528378 6 N s 27 -1.377324 1 C dyy
Vector 165 Occ=0.000000D+00 E= 3.560843D+00
MO Center= 1.6D-02, -7.7D-02, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.098247 1 C s 68 -3.604225 3 N s
72 -3.457845 3 N s 69 -3.261863 3 N px
155 -2.640001 6 N s 159 2.420274 6 N s
215 -2.348666 9 H s 126 2.330316 5 O s
70 1.975232 3 N py 112 1.980400 4 C dxy
Vector 166 Occ=0.000000D+00 E= 3.581820D+00
MO Center= -2.3D-01, 1.4D-01, -1.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.638052 4 C s 155 -3.033470 6 N s
99 -2.750581 4 C py 72 -2.654096 3 N s
70 -2.598308 3 N py 10 -2.460440 1 C s
215 -2.412646 9 H s 39 -2.369196 2 O s
69 -1.876342 3 N px 188 1.847291 7 N s
Vector 167 Occ=0.000000D+00 E= 3.648443D+00
MO Center= 1.1D-01, -3.6D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.648224 2 O s 184 -4.403469 7 N s
155 2.782351 6 N s 11 2.260808 1 C px
185 2.161674 7 N px 7 2.111642 1 C px
126 -1.941676 5 O s 25 -1.895966 1 C dxy
159 1.778925 6 N s 41 1.735401 2 O py
Vector 168 Occ=0.000000D+00 E= 3.680233D+00
MO Center= -2.1D-01, 9.0D-02, -2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.256268 1 C s 126 -4.245661 5 O s
184 -3.887617 7 N s 188 -3.417120 7 N s
159 3.283752 6 N s 215 -2.448424 9 H s
155 2.385366 6 N s 95 2.178442 4 C py
99 2.011474 4 C py 12 1.945166 1 C py
Vector 169 Occ=0.000000D+00 E= 3.704646D+00
MO Center= 1.6D-01, 1.3D-02, -1.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.562599 7 N s 39 3.356286 2 O s
155 2.289118 6 N s 8 1.640564 1 C py
97 -1.597112 4 C s 156 -1.601657 6 N px
11 1.545538 1 C px 25 -1.530110 1 C dxy
185 1.491155 7 N px 159 1.397133 6 N s
Vector 170 Occ=0.000000D+00 E= 3.769143D+00
MO Center= -3.0D-01, 2.6D-01, -6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.483183 3 N s 126 -2.251806 5 O s
97 -2.185227 4 C s 99 2.188005 4 C py
10 -2.041147 1 C s 69 1.720781 3 N px
155 1.528417 6 N s 128 1.168155 5 O py
156 -1.152605 6 N px 95 1.134650 4 C py
Vector 171 Occ=0.000000D+00 E= 3.798822D+00
MO Center= -4.6D-01, -2.1D+00, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.066854 6 N s 10 2.631891 1 C s
188 -2.360660 7 N s 12 2.132827 1 C py
39 1.686514 2 O s 190 -1.474989 7 N py
184 -1.460994 7 N s 68 -1.401610 3 N s
25 -1.378687 1 C dxy 16 1.292998 1 C py
Vector 172 Occ=0.000000D+00 E= 3.839397D+00
MO Center= -1.6D-01, 1.5D-02, -2.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.211578 3 N s 97 -4.514394 4 C s
99 4.180713 4 C py 69 3.947915 3 N px
155 3.814313 6 N s 126 -3.365146 5 O s
10 -3.228763 1 C s 72 3.126078 3 N s
156 -2.105020 6 N px 12 -2.018444 1 C py
Vector 173 Occ=0.000000D+00 E= 3.912998D+00
MO Center= 4.5D-01, 4.5D-01, 1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.656328 7 N s 97 2.812194 4 C s
39 -2.370413 2 O s 188 2.316007 7 N s
10 -2.108981 1 C s 12 -1.828712 1 C py
111 -1.744278 4 C dxx 226 -1.700304 10 H s
112 -1.589093 4 C dxy 11 -1.530714 1 C px
Vector 174 Occ=0.000000D+00 E= 3.969339D+00
MO Center= 9.8D-01, -5.2D-02, 9.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.132038 7 N s 97 1.767613 4 C s
155 -1.304329 6 N s 99 -1.291657 4 C py
156 1.296434 6 N px 159 -1.294988 6 N s
126 1.201455 5 O s 157 1.169374 6 N py
183 -1.122328 7 N pz 225 -1.103993 10 H s
Vector 175 Occ=0.000000D+00 E= 4.011909D+00
MO Center= -5.6D-01, -1.8D+00, 2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.869241 3 N s 184 -2.386214 7 N s
155 1.780263 6 N s 12 -1.676268 1 C py
11 1.558015 1 C px 99 1.267149 4 C py
39 -0.985949 2 O s 69 0.977058 3 N px
70 -0.940036 3 N py 156 -0.902264 6 N px
Vector 176 Occ=0.000000D+00 E= 4.048926D+00
MO Center= -1.9D-01, 1.8D-01, -5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.316025 3 N s 25 1.930128 1 C dxy
216 1.788827 9 H s 39 -1.585429 2 O s
73 1.509341 3 N px 70 -1.434936 3 N py
226 -1.417850 10 H s 12 -1.211081 1 C py
160 1.086076 6 N px 69 1.064827 3 N px
Vector 177 Occ=0.000000D+00 E= 4.070257D+00
MO Center= -6.5D-01, -4.9D-01, 2.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.661046 3 N s 25 -1.498314 1 C dxy
10 -1.439338 1 C s 67 1.029177 3 N pz
69 0.987271 3 N px 71 -0.970130 3 N pz
184 -0.932576 7 N s 155 0.915159 6 N s
63 -0.787242 3 N pz 99 0.754371 4 C py
Vector 178 Occ=0.000000D+00 E= 4.100932D+00
MO Center= 7.5D-01, 7.8D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.432870 3 N s 155 2.279095 6 N s
99 1.988658 4 C py 126 -1.718940 5 O s
156 -1.636376 6 N px 97 -1.405765 4 C s
12 -1.368491 1 C py 98 -1.301673 4 C px
158 -1.223996 6 N pz 69 1.080593 3 N px
Vector 179 Occ=0.000000D+00 E= 4.121244D+00
MO Center= 5.3D-01, 4.6D-01, 1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.454950 6 N py 98 -2.211774 4 C px
70 -2.000090 3 N py 39 -1.974963 2 O s
25 1.964286 1 C dxy 159 1.971947 6 N s
12 -1.949168 1 C py 184 1.810605 7 N s
68 1.661055 3 N s 186 1.417179 7 N py
Vector 180 Occ=0.000000D+00 E= 4.198632D+00
MO Center= -3.9D-01, -6.4D-01, 7.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.428262 7 N s 72 2.261517 3 N s
25 1.833081 1 C dxy 97 -1.724379 4 C s
159 1.697566 6 N s 27 1.626338 1 C dyy
111 1.580967 4 C dxx 126 -1.510861 5 O s
93 1.486340 4 C s 101 -1.222235 4 C s
Vector 181 Occ=0.000000D+00 E= 4.227603D+00
MO Center= 2.6D-01, -5.3D-01, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.416149 6 N s 68 4.192931 3 N s
99 3.100474 4 C py 69 2.527016 3 N px
114 -2.359415 4 C dyy 156 -2.185947 6 N px
95 1.774396 4 C py 97 -1.518930 4 C s
93 -1.455338 4 C s 226 1.341456 10 H s
Vector 182 Occ=0.000000D+00 E= 4.269725D+00
MO Center= -8.3D-01, -5.9D-01, -4.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.538922 3 N py 10 2.286524 1 C s
11 -1.781914 1 C px 39 -1.715421 2 O s
157 -1.439065 6 N py 83 1.375457 3 N dxy
98 1.294656 4 C px 72 -1.264907 3 N s
69 -1.194791 3 N px 74 1.111141 3 N py
Vector 183 Occ=0.000000D+00 E= 4.314160D+00
MO Center= 3.8D-01, 5.4D-01, 1.5D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.324120 4 C s 68 -4.812150 3 N s
69 -3.607279 3 N px 156 3.091010 6 N px
155 -2.700607 6 N s 114 2.674036 4 C dyy
99 -2.598042 4 C py 10 2.046901 1 C s
12 1.700480 1 C py 216 -1.622058 9 H s
Vector 184 Occ=0.000000D+00 E= 4.871093D+00
MO Center= 8.3D-02, -5.8D-02, 1.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.333310 3 N dyz 167 0.889431 6 N dyz
86 -0.883605 3 N dyz 196 0.887320 7 N dyz
173 -0.777375 6 N dyz 202 -0.751725 7 N dyz
194 0.710040 7 N dxz 200 -0.486183 7 N dxz
6 0.347997 1 C s 70 0.339251 3 N py
Vector 185 Occ=0.000000D+00 E= 4.900776D+00
MO Center= 8.0D-01, -2.6D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.078044 7 N s 6 -2.465717 1 C s
24 -2.003102 1 C dxx 27 -1.686363 1 C dyy
181 -1.535276 7 N px 185 -1.503696 7 N px
7 -1.414402 1 C px 198 1.298988 7 N dxx
97 1.263652 4 C s 11 -1.168723 1 C px
Vector 186 Occ=0.000000D+00 E= 4.909333D+00
MO Center= 9.2D-01, -1.5D-01, 8.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.180532 7 N s 6 2.042916 1 C s
24 1.610915 1 C dxx 27 1.391211 1 C dyy
185 1.372416 7 N px 181 1.234842 7 N px
198 -1.107083 7 N dxx 68 1.070378 3 N s
7 1.058627 1 C px 126 0.952624 5 O s
Vector 187 Occ=0.000000D+00 E= 4.952423D+00
MO Center= 5.7D-01, -5.4D-01, 7.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.540115 7 N dyz 97 -1.260144 4 C s
10 1.210740 1 C s 202 -1.187588 7 N dyz
184 -1.112446 7 N s 93 0.745106 4 C s
194 -0.736360 7 N dxz 155 0.706476 6 N s
80 -0.621896 3 N dyz 83 -0.590971 3 N dxy
Vector 188 Occ=0.000000D+00 E= 4.957109D+00
MO Center= 8.4D-02, -7.6D-02, 5.1D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.349864 1 C s 97 -2.885753 4 C s
155 2.314425 6 N s 184 -2.311252 7 N s
93 1.528161 4 C s 66 -1.355872 3 N py
95 -1.248025 4 C py 83 -1.127529 3 N dxy
6 -1.109645 1 C s 186 -1.001702 7 N py
Vector 189 Occ=0.000000D+00 E= 5.002038D+00
MO Center= 3.7D-01, 3.8D-01, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.330257 6 N dyz 97 1.174061 4 C s
68 -1.139176 3 N s 155 -1.117711 6 N s
173 -1.117717 6 N dyz 80 -1.074592 3 N dyz
86 0.982835 3 N dyz 184 0.962329 7 N s
159 0.850510 6 N s 165 0.717720 6 N dxz
Vector 190 Occ=0.000000D+00 E= 5.038433D+00
MO Center= -7.9D-01, 7.0D-02, -8.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.645507 3 N dxz 84 -1.524497 3 N dxz
68 1.364670 3 N s 188 1.041453 7 N s
69 0.945438 3 N px 159 -0.914640 6 N s
12 -0.772195 1 C py 28 0.730895 1 C dyz
155 0.726982 6 N s 115 -0.581750 4 C dyz
Vector 191 Occ=0.000000D+00 E= 5.076878D+00
MO Center= 5.1D-01, 1.4D-01, 4.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.451265 3 N s 184 2.244354 7 N s
97 -1.615733 4 C s 157 1.580719 6 N py
188 -1.457625 7 N s 10 -1.428993 1 C s
159 1.338362 6 N s 186 1.123734 7 N py
225 -0.980098 10 H s 165 0.973590 6 N dxz
Vector 192 Occ=0.000000D+00 E= 5.088276D+00
MO Center= 2.7D-01, 2.6D-02, 3.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.017712 7 N s 68 3.010647 3 N s
10 -2.856308 1 C s 97 -1.957540 4 C s
157 1.504163 6 N py 186 1.382581 7 N py
215 -1.330929 9 H s 188 -1.175028 7 N s
126 1.024584 5 O s 65 -0.983677 3 N px
Vector 193 Occ=0.000000D+00 E= 5.111665D+00
MO Center= 4.7D-02, 4.2D-01, -9.5D-04, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.456101 6 N s 188 1.794112 7 N s
10 -1.780657 1 C s 159 -1.649256 6 N s
184 1.304941 7 N s 215 -1.247059 9 H s
25 -1.184231 1 C dxy 185 -1.130454 7 N px
161 1.027716 6 N py 65 -0.970371 3 N px
Vector 194 Occ=0.000000D+00 E= 5.125308D+00
MO Center= -6.2D-01, -1.3D+00, -3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.618984 3 N s 97 -1.534040 4 C s
12 -1.296588 1 C py 11 1.066545 1 C px
155 1.054516 6 N s 69 1.031528 3 N px
38 -0.936745 2 O pz 170 -0.939808 6 N dxy
99 0.842082 4 C py 72 0.802410 3 N s
Vector 195 Occ=0.000000D+00 E= 5.142923D+00
MO Center= 6.4D-01, 2.9D-01, 6.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.357689 3 N s 155 -2.078080 6 N s
170 2.014004 6 N dxy 157 -1.980592 6 N py
98 1.617384 4 C px 126 -1.621050 5 O s
14 1.281264 1 C s 99 1.223018 4 C py
101 -1.198668 4 C s 186 -1.200778 7 N py
Vector 196 Occ=0.000000D+00 E= 5.207595D+00
MO Center= -2.9D-01, 2.0D+00, -8.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.451858 5 O pz 121 -1.174772 5 O pz
68 -1.054947 3 N s 129 -0.856897 5 O pz
97 0.848252 4 C s 184 -0.637407 7 N s
171 0.518914 6 N dxz 133 0.499401 5 O pz
39 -0.466674 2 O s 104 -0.467829 4 C pz
Vector 197 Occ=0.000000D+00 E= 5.245285D+00
MO Center= -1.7D-01, 1.3D-01, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.383862 7 N s 83 -2.393107 3 N dxy
126 1.818482 5 O s 99 -1.768552 4 C py
12 -1.730438 1 C py 170 -1.729363 6 N dxy
199 -1.450101 7 N dxy 77 1.380814 3 N dxy
185 -1.387002 7 N px 43 -1.277694 2 O s
Vector 198 Occ=0.000000D+00 E= 5.276972D+00
MO Center= 8.0D-01, -2.5D-01, 9.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.374189 6 N s 184 -6.118670 7 N s
186 -2.704777 7 N py 159 -2.516485 6 N s
12 2.078539 1 C py 39 2.080941 2 O s
188 1.707885 7 N s 199 1.699494 7 N dxy
99 1.455150 4 C py 11 1.384372 1 C px
Vector 199 Occ=0.000000D+00 E= 5.311551D+00
MO Center= 8.6D-01, 1.1D-01, 9.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.371160 6 N s 99 2.114585 4 C py
101 1.919887 4 C s 14 -1.554089 1 C s
188 1.464473 7 N s 130 -1.311042 5 O s
170 -1.289744 6 N dxy 186 -1.254580 7 N py
93 -1.236398 4 C s 97 1.222696 4 C s
Vector 200 Occ=0.000000D+00 E= 5.322553D+00
MO Center= -6.7D-01, -2.1D-01, -6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.019417 6 N s 188 -2.775761 7 N s
184 -2.479053 7 N s 68 -2.399266 3 N s
101 -2.027149 4 C s 83 -1.985643 3 N dxy
97 -1.739876 4 C s 93 1.540775 4 C s
14 1.530130 1 C s 11 1.479222 1 C px
Vector 201 Occ=0.000000D+00 E= 5.387920D+00
MO Center= -3.0D-01, 1.1D+00, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.232445 1 C s 188 -2.138377 7 N s
159 1.515139 6 N s 14 1.503912 1 C s
11 1.220627 1 C px 6 -1.183419 1 C s
216 -1.173157 9 H s 101 -1.142706 4 C s
70 -1.134259 3 N py 98 -1.102755 4 C px
Vector 202 Occ=0.000000D+00 E= 5.592067D+00
MO Center= 7.8D-01, -4.0D-01, 9.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.298478 7 N s 155 -3.543465 6 N s
159 3.089945 6 N s 188 -2.876435 7 N s
25 2.799666 1 C dxy 97 -2.018563 4 C s
101 -1.958639 4 C s 180 -1.906311 7 N s
225 1.579730 10 H s 199 1.501592 7 N dxy
Vector 203 Occ=0.000000D+00 E= 5.734925D+00
MO Center= -2.4D-02, 3.4D-01, -1.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.652501 6 N s 184 -2.502519 7 N s
112 2.332242 4 C dxy 215 -2.315129 9 H s
72 -2.254876 3 N s 225 1.766215 10 H s
65 -1.734248 3 N px 152 -1.715387 6 N px
10 1.505674 1 C s 69 -1.489018 3 N px
Vector 204 Occ=0.000000D+00 E= 5.782623D+00
MO Center= 4.9D-02, -3.9D-01, 3.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.233986 7 N s 112 -1.997102 4 C dxy
25 -1.514713 1 C dxy 83 1.477727 3 N dxy
94 1.301460 4 C px 98 1.277615 4 C px
68 1.241866 3 N s 66 1.223421 3 N py
159 -1.206947 6 N s 170 1.208281 6 N dxy
Vector 205 Occ=0.000000D+00 E= 5.800521D+00
MO Center= 2.8D-02, -2.7D-01, 2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.799375 4 C s 12 1.636264 1 C py
114 -1.477753 4 C dyy 82 1.198647 3 N dxx
184 -1.176321 7 N s 215 -1.126095 9 H s
69 -1.117475 3 N px 10 1.049972 1 C s
226 -0.979983 10 H s 205 0.966662 8 H s
Vector 206 Occ=0.000000D+00 E= 5.962564D+00
MO Center= -1.7D-01, -8.2D-01, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.338095 6 N s 27 -2.131256 1 C dyy
68 1.785478 3 N s 7 1.641909 1 C px
11 1.562668 1 C px 188 -1.395537 7 N s
184 -1.312335 7 N s 69 1.288559 3 N px
112 1.289070 4 C dxy 170 1.289666 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.997978D+00
MO Center= -9.1D-02, 3.1D-01, -4.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.527307 3 N s 215 -3.492341 9 H s
225 2.974945 10 H s 155 -2.601478 6 N s
82 2.177982 3 N dxx 170 -1.891735 6 N dxy
159 1.771327 6 N s 72 -1.671250 3 N s
69 -1.598821 3 N px 156 -1.602775 6 N px
Vector 208 Occ=0.000000D+00 E= 6.293191D+00
MO Center= -5.5D-01, -1.3D+00, -1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.979399 1 C dxy 37 -1.954498 2 O py
8 -1.558247 1 C py 27 1.530320 1 C dyy
155 -1.430216 6 N s 93 1.238868 4 C s
68 -1.175228 3 N s 7 -1.155708 1 C px
114 1.151412 4 C dyy 33 1.092466 2 O py
Vector 209 Occ=0.000000D+00 E= 6.567044D+00
MO Center= -3.2D-01, 1.6D+00, -8.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.220961 4 C dyy 95 2.762216 4 C py
124 2.291265 5 O py 93 1.823700 4 C s
25 -1.705255 1 C dxy 143 -1.615221 5 O dyy
112 -1.514654 4 C dxy 155 -1.415630 6 N s
126 -1.332721 5 O s 128 1.300563 5 O py
Vector 210 Occ=0.000000D+00 E= 6.845815D+00
MO Center= -3.6D-01, 2.4D+00, -1.0D-01, r^2= 3.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.879730 5 O dxz 142 -0.979710 5 O dxz
113 0.499944 4 C dxz 138 0.397526 5 O dyz
86 0.221973 3 N dyz 144 -0.209060 5 O dyz
139 0.201267 5 O dzz 134 -0.197771 5 O dxx
173 -0.168778 6 N dyz 159 -0.165279 6 N s
Vector 211 Occ=0.000000D+00 E= 6.904038D+00
MO Center= -3.9D-01, 2.1D+00, -9.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.135864 4 C dyy 134 -0.902106 5 O dxx
139 0.871564 5 O dzz 126 -0.796928 5 O s
112 -0.730754 4 C dxy 95 0.721905 4 C py
99 0.604866 4 C py 111 -0.601612 4 C dxx
145 -0.604021 5 O dzz 188 -0.572282 7 N s
Vector 212 Occ=0.000000D+00 E= 6.916088D+00
MO Center= -8.0D-01, -1.9D+00, -4.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.196199 1 C dxy 52 0.910166 2 O dzz
11 -0.859934 1 C px 48 0.819168 2 O dxy
47 -0.771140 2 O dxx 184 0.737975 7 N s
54 -0.734165 2 O dxy 39 -0.642860 2 O s
58 -0.625906 2 O dzz 24 -0.593827 1 C dxx
Vector 213 Occ=0.000000D+00 E= 6.975039D+00
MO Center= -8.3D-01, -2.1D+00, -4.9D-02, r^2= 8.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.439154 2 O dyz 49 1.251023 2 O dxz
57 -0.999192 2 O dyz 68 -0.933520 3 N s
55 -0.898513 2 O dxz 28 -0.608724 1 C dyz
39 -0.585532 2 O s 184 0.556098 7 N s
25 0.542656 1 C dxy 42 -0.537657 2 O pz
Vector 214 Occ=0.000000D+00 E= 7.089684D+00
MO Center= -3.7D-01, 2.3D+00, -8.8D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.946128 5 O dyz 144 -1.443439 5 O dyz
115 -1.060758 4 C dyz 129 0.527169 5 O pz
184 0.514943 7 N s 114 0.504055 4 C dyy
136 -0.410576 5 O dxz 155 -0.343900 6 N s
84 -0.305196 3 N dxz 142 0.305364 5 O dxz
Vector 215 Occ=0.000000D+00 E= 7.139997D+00
MO Center= -8.4D-01, -2.1D+00, -4.3D-02, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.301399 2 O s 27 -1.674349 1 C dyy
40 1.550674 2 O px 205 -1.418535 8 H s
49 -1.377607 2 O dxz 55 1.054217 2 O dxz
184 1.033647 7 N s 25 0.934764 1 C dxy
6 -0.879126 1 C s 54 0.863988 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.283960D+00
MO Center= -7.1D-01, -9.7D-01, -5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.249416 2 O s 126 2.171025 5 O s
41 1.659068 2 O py 24 -1.579011 1 C dxx
159 -1.558419 6 N s 6 -1.408789 1 C s
12 1.279209 1 C py 25 -1.175349 1 C dxy
128 -1.075532 5 O py 114 -1.023568 4 C dyy
Vector 217 Occ=0.000000D+00 E= 7.300202D+00
MO Center= -3.5D-01, 2.4D+00, -1.0D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.571511 4 C dxy 135 -1.798392 5 O dxy
141 1.685717 5 O dxy 127 -0.952367 5 O px
184 -0.833171 7 N s 111 -0.647224 4 C dxx
151 0.631263 6 N s 68 0.602464 3 N s
159 0.603003 6 N s 64 -0.572697 3 N s
Vector 218 Occ=0.000000D+00 E= 7.361904D+00
MO Center= -5.2D-01, 8.2D-01, -7.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.149885 5 O s 39 -4.971450 2 O s
114 -2.880556 4 C dyy 99 -2.761628 4 C py
128 -2.722504 5 O py 12 -2.548358 1 C py
184 1.980379 7 N s 93 -1.622760 4 C s
159 -1.481042 6 N s 111 -1.431857 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.423717D+00
MO Center= -8.2D-01, -1.8D+00, -4.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -2.484482 5 O s 41 2.274006 2 O py
188 -2.127584 7 N s 101 -1.936779 4 C s
54 1.768812 2 O dxy 14 1.759414 1 C s
27 -1.724921 1 C dyy 12 1.647784 1 C py
11 1.631502 1 C px 205 1.633599 8 H s
Vector 220 Occ=0.000000D+00 E= 8.786654D+00
MO Center= -2.5D-01, -7.6D-01, 4.9D-03, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.093865 1 C s 6 5.483783 1 C s
97 3.870642 4 C s 18 -3.041755 1 C dxx
23 -3.041535 1 C dzz 21 -3.009140 1 C dyy
24 -2.933173 1 C dxx 27 -2.910159 1 C dyy
29 -2.861018 1 C dzz 93 1.932562 4 C s
Vector 221 Occ=0.000000D+00 E= 8.860122D+00
MO Center= -1.3D-01, 1.0D+00, -6.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.717946 4 C s 93 5.438990 4 C s
159 -3.619251 6 N s 114 -3.148792 4 C dyy
188 3.140766 7 N s 108 -3.019177 4 C dyy
110 -2.991574 4 C dzz 105 -2.961007 4 C dxx
116 -2.783967 4 C dzz 111 -2.754049 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272825D+01
MO Center= 1.0D+00, -2.2D-01, 1.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.102110 7 N s 155 -5.847458 6 N s
188 -5.008552 7 N s 180 4.949433 7 N s
159 4.460876 6 N s 151 -3.846837 6 N s
14 2.763735 1 C s 197 -2.512232 7 N dzz
192 -2.498590 7 N dxx 101 -2.446480 4 C s
Vector 223 Occ=0.000000D+00 E= 1.280918D+01
MO Center= -9.9D-01, 1.6D-01, -1.1D-01, r^2= 5.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.546783 3 N s 64 6.504403 3 N s
81 -3.286827 3 N dzz 79 -3.243837 3 N dyy
76 -3.217200 3 N dxx 82 -3.012514 3 N dxx
85 -2.926280 3 N dyy 87 -2.801341 3 N dzz
60 -1.891762 3 N s 72 -1.846394 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287882D+01
MO Center= 1.0D+00, 3.5D-02, 1.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.272233 6 N s 155 5.200070 6 N s
180 4.623171 7 N s 184 4.032626 7 N s
166 -2.564295 6 N dyy 168 -2.518957 6 N dzz
163 -2.477417 6 N dxx 172 -2.175022 6 N dyy
195 -2.141706 7 N dyy 169 -2.117092 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.768215D+01
MO Center= -7.7D-01, -1.3D+00, -6.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.920721 2 O s 39 5.942055 2 O s
122 3.391402 5 O s 47 -3.008731 2 O dxx
50 -2.999963 2 O dyy 52 -3.004862 2 O dzz
126 2.687654 5 O s 56 -2.539517 2 O dyy
53 -2.520726 2 O dxx 58 -2.525290 2 O dzz
Vector 226 Occ=0.000000D+00 E= 1.776099D+01
MO Center= -4.6D-01, 1.6D+00, -9.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.398574 5 O s 122 6.730990 5 O s
39 -3.675231 2 O s 35 -3.212524 2 O s
137 -3.014765 5 O dyy 134 -2.994755 5 O dxx
139 -3.001222 5 O dzz 140 -2.649501 5 O dxx
145 -2.637076 5 O dzz 99 -2.609118 4 C py
Vector 227 Occ=0.000000D+00 E= 3.575820D+01
MO Center= -1.1D-01, 1.2D+00, -7.5D-02, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.332804 4 C s 93 5.151463 4 C s
89 -4.547444 4 C s 159 -3.919703 6 N s
111 -3.362945 4 C dxx 116 -3.361442 4 C dzz
114 -3.267303 4 C dyy 188 3.081727 7 N s
110 -2.866405 4 C dzz 105 -2.772193 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.584969D+01
MO Center= -2.6D-01, -9.4D-01, 1.3D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.762441 1 C s 6 5.282196 1 C s
2 -4.559340 1 C s 29 -3.359417 1 C dzz
27 -3.285376 1 C dyy 24 -3.190284 1 C dxx
97 3.113401 4 C s 188 -2.973475 7 N s
23 -2.875840 1 C dzz 18 -2.755132 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.020786D+01
MO Center= 6.8D-01, -3.2D-01, 8.0D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.846005 7 N s 180 4.149508 7 N s
176 -3.453827 7 N s 188 -3.424408 7 N s
68 3.321164 3 N s 155 3.060942 6 N s
151 2.634796 6 N s 201 -2.142441 7 N dyy
147 -2.109534 6 N s 203 -2.086739 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.114447D+01
MO Center= 6.7D-01, -2.3D-02, 7.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.952223 7 N s 155 6.626002 6 N s
188 5.318684 7 N s 159 -4.697392 6 N s
68 4.234598 3 N s 147 -2.960264 6 N s
180 -2.965467 7 N s 151 2.879841 6 N s
176 2.797921 7 N s 101 2.733465 4 C s
Vector 231 Occ=0.000000D+00 E= 5.130163D+01
MO Center= -2.7D-01, 3.1D-01, -2.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.532001 3 N s 155 -5.042218 6 N s
64 3.964103 3 N s 159 3.957206 6 N s
60 -3.656125 3 N s 151 -2.863385 6 N s
82 -2.738392 3 N dxx 72 -2.649035 3 N s
147 2.648110 6 N s 85 -2.554189 3 N dyy
Vector 232 Occ=0.000000D+00 E= 6.702180D+01
MO Center= -4.6D-01, 1.5D+00, -9.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.557827 5 O s 122 4.584901 5 O s
118 -3.889416 5 O s 117 2.435482 5 O s
35 2.386195 2 O s 39 2.350310 2 O s
140 -2.288561 5 O dxx 145 -2.283136 5 O dzz
143 -2.226471 5 O dyy 134 -2.094389 5 O dxx
Vector 233 Occ=0.000000D+00 E= 6.740638D+01
MO Center= -7.6D-01, -1.3D+00, -6.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.529080 2 O s 35 4.622275 2 O s
126 -4.197922 5 O s 31 -3.923963 2 O s
184 -2.944028 7 N s 30 2.443060 2 O s
43 -2.414379 2 O s 53 -2.344107 2 O dxx
56 -2.351331 2 O dyy 58 -2.345111 2 O dzz
center of mass
--------------
x = -0.17000999 y = 0.09825980 z = -0.01992196
moments of inertia (a.u.)
------------------
801.480773185521 -59.148546175284 -23.978044624743
-59.148546175284 241.814957114786 20.484480470809
-23.978044624743 20.484480470809 1034.634371136348
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.133643 4.418705 4.418705 -8.971053
1 0 1 0 -1.322660 -2.450581 -2.450581 3.578503
1 0 0 1 0.258268 0.465139 0.465139 -0.672009
2 2 0 0 -25.449723 -79.980638 -79.980638 134.511553
2 1 1 0 3.261441 -15.165183 -15.165183 33.591807
2 1 0 1 0.193424 -6.508576 -6.508576 13.210575
2 0 2 0 -33.936918 -224.384359 -224.384359 414.831800
2 0 1 1 -1.955074 5.480672 5.480672 -12.916418
2 0 0 2 -29.504376 -16.193059 -16.193059 2.881743
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.501306 -1.893082 0.027932 -0.004102 -0.031438 0.008608
2 O -1.608284 -4.105643 -0.083717 0.019665 0.010787 0.002930
3 N -1.893611 0.300201 -0.214547 -0.007230 0.004112 0.001560
4 C -0.202422 2.344356 -0.146374 0.003128 -0.012565 -0.010341
5 O -0.679629 4.596677 -0.191662 -0.003839 0.018761 0.005124
6 N 2.065843 1.135848 0.214520 0.005355 -0.001992 0.003585
7 N 1.872036 -1.473691 0.223705 -0.005817 -0.000911 -0.004752
8 H -0.761590 -5.237825 1.022903 -0.007803 0.010745 -0.004794
9 H -3.757427 0.453235 -0.559095 -0.001393 0.000362 -0.001544
10 H 3.763758 1.990666 0.212117 0.002037 0.002139 -0.000376
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 13.53 |
----------------------------------------
| WALL | 0.01 | 13.56 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 12 -392.70494961 -4.2D-04 0.02446 0.00565 0.03494 0.09791 1347.6
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 1.31053 -0.02446
2 Stretch 1 3 1.38072 0.00939
3 Stretch 1 7 1.27958 -0.00211
4 Stretch 2 8 0.95007 -0.01340
5 Stretch 3 4 1.40440 0.00415
6 Stretch 3 9 1.00626 0.00168
7 Stretch 4 5 1.21857 0.01905
8 Stretch 4 6 1.37339 0.00525
9 Stretch 6 7 1.38472 0.00368
10 Stretch 6 10 1.00594 0.00278
11 Bend 1 2 8 108.95394 -0.00155
12 Bend 1 3 4 107.76023 -0.00169
13 Bend 1 3 9 127.41003 0.00104
14 Bend 1 7 6 104.20401 0.00363
15 Bend 2 1 3 120.55004 0.00103
16 Bend 2 1 7 126.67848 -0.00046
17 Bend 3 1 7 112.67357 -0.00062
18 Bend 3 4 5 128.37481 0.00089
19 Bend 3 4 6 101.64500 -0.00110
20 Bend 4 3 9 124.55918 0.00065
21 Bend 4 6 7 113.58580 -0.00026
22 Bend 4 6 10 124.82428 -0.00047
23 Bend 5 4 6 129.73939 0.00007
24 Bend 7 6 10 120.97060 0.00072
25 Torsion 1 3 4 5 -176.52862 0.00152
26 Torsion 1 3 4 6 -1.78264 0.00002
27 Torsion 1 7 6 4 -3.79662 -0.00074
28 Torsion 1 7 6 10 -175.19439 -0.00062
29 Torsion 2 1 3 4 -177.08602 0.00040
30 Torsion 2 1 3 9 -2.89355 0.00048
31 Torsion 2 1 7 6 178.84872 -0.00014
32 Torsion 3 1 2 8 -145.83575 0.00138
33 Torsion 3 1 7 6 2.46193 0.00065
34 Torsion 3 4 6 7 3.43342 0.00031
35 Torsion 3 4 6 10 174.44536 0.00031
36 Torsion 4 3 1 7 -0.45061 -0.00040
37 Torsion 5 4 3 9 9.07210 0.00140
38 Torsion 5 4 6 7 178.07657 -0.00115
39 Torsion 5 4 6 10 -10.91149 -0.00116
40 Torsion 6 4 3 9 -176.18192 -0.00010
41 Torsion 7 1 2 8 38.03599 0.00229
42 Torsion 7 1 3 9 173.74186 -0.00031
Restricting large step in mode 1 eval= 9.1D-06 step=-1.9D+02 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1348.9
Time prior to 1st pass: 1348.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7038534552 -6.95D+02 6.65D-04 1.24D-02 1356.0
d= 0,ls=0.0,diis 2 -392.7054242544 -1.57D-03 1.22D-04 7.03D-04 1363.2
d= 0,ls=0.0,diis 3 -392.7054575793 -3.33D-05 5.35D-05 6.83D-04 1370.5
d= 0,ls=0.0,diis 4 -392.7055163222 -5.87D-05 1.54D-05 2.00D-05 1377.8
d= 0,ls=0.0,diis 5 -392.7055181855 -1.86D-06 6.22D-06 5.10D-06 1385.0
d= 0,ls=0.0,diis 6 -392.7055187422 -5.57D-07 2.32D-06 3.83D-07 1392.3
Total DFT energy = -392.705518742169
One electron energy = -1134.419598382346
Coulomb energy = 488.872451780156
Exchange-Corr. energy = -49.826980438345
Nuclear repulsion energy = 302.668608298366
Numeric. integr. density = 51.999985848878
Total iterative time = 43.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970340D+01
MO Center= -8.7D-01, -2.2D+00, -2.3D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553995 2 O s 31 0.464385 2 O s
39 0.025393 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960257D+01
MO Center= -3.5D-01, 2.4D+00, -1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.554000 5 O s 118 0.464472 5 O s
126 0.028747 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482435D+01
MO Center= 1.1D+00, 5.9D-01, 1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458877 6 N s
155 0.039060 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481895D+01
MO Center= -9.9D-01, 1.7D-01, -1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560313 3 N s 60 0.458897 3 N s
68 0.037503 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479484D+01
MO Center= 9.8D-01, -8.0D-01, 1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560338 7 N s 176 0.458833 7 N s
184 0.041597 7 N s 188 -0.028489 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069477D+01
MO Center= -2.7D-01, -1.0D+00, 8.0D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566464 1 C s 2 0.453234 1 C s
10 0.069339 1 C s 6 0.028120 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069129D+01
MO Center= -1.1D-01, 1.2D+00, -7.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566514 4 C s 89 0.453277 4 C s
97 0.068133 4 C s 93 0.026870 4 C s
Vector 8 Occ=2.000000D+00 E=-1.263558D+00
MO Center= -4.4D-01, -1.4D+00, 3.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.409127 2 O s 39 0.254105 2 O s
6 0.212572 1 C s 64 0.145515 3 N s
180 0.146077 7 N s 31 -0.139948 2 O s
151 0.124454 6 N s 10 0.101179 1 C s
30 -0.090106 2 O s 2 -0.089520 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209213D+00
MO Center= -6.6D-02, 6.3D-02, 5.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.269571 2 O s 151 -0.243254 6 N s
93 -0.204855 4 C s 122 -0.200710 5 O s
39 0.194363 2 O s 64 -0.173584 3 N s
126 -0.154179 5 O s 180 -0.146828 7 N s
97 -0.092927 4 C s 31 -0.092061 2 O s
Vector 10 Occ=2.000000D+00 E=-1.143791D+00
MO Center= -6.1D-02, 1.3D+00, -4.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.409506 5 O s 126 0.273047 5 O s
180 -0.194740 7 N s 151 -0.144884 6 N s
118 -0.140935 5 O s 93 0.131383 4 C s
35 0.113703 2 O s 95 0.112035 4 C py
91 0.094426 4 C py 124 -0.091665 5 O py
Vector 11 Occ=2.000000D+00 E=-1.044229D+00
MO Center= -3.5D-01, 1.3D-01, -5.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425232 3 N s 151 -0.224486 6 N s
68 0.182715 3 N s 180 -0.175707 7 N s
60 -0.145580 3 N s 155 -0.120932 6 N s
184 -0.099528 7 N s 59 -0.093775 3 N s
122 -0.082131 5 O s 147 0.079287 6 N s
Vector 12 Occ=2.000000D+00 E=-9.478818D-01
MO Center= 5.4D-01, 1.5D-02, 5.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.308988 6 N s 180 -0.288312 7 N s
6 -0.216888 1 C s 155 0.146160 6 N s
122 -0.143349 5 O s 93 0.135099 4 C s
184 -0.118460 7 N s 35 0.114101 2 O s
147 -0.104254 6 N s 181 0.100496 7 N px
Vector 13 Occ=2.000000D+00 E=-7.738068D-01
MO Center= -2.0D-01, -4.5D-01, 1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.207116 4 C s 37 -0.178874 2 O py
66 0.153686 3 N py 6 -0.142462 1 C s
152 -0.137772 6 N px 7 0.130069 1 C px
33 -0.120475 2 O py 41 -0.116479 2 O py
151 -0.115758 6 N s 225 -0.115383 10 H s
Vector 14 Occ=2.000000D+00 E=-7.560107D-01
MO Center= -2.5D-01, -2.0D-01, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.235222 1 C s 180 -0.166538 7 N s
93 0.158826 4 C s 65 0.156606 3 N px
215 -0.144093 9 H s 37 0.139287 2 O py
64 -0.133283 3 N s 152 -0.133844 6 N px
68 -0.118567 3 N s 153 0.115166 6 N py
Vector 15 Occ=2.000000D+00 E=-6.683981D-01
MO Center= -3.3D-01, -4.3D-01, -1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.204164 1 C py 66 -0.172672 3 N py
93 -0.156570 4 C s 182 0.141271 7 N py
4 0.132128 1 C py 153 -0.128628 6 N py
37 -0.123736 2 O py 126 0.124261 5 O s
65 0.122076 3 N px 122 0.119284 5 O s
Vector 16 Occ=2.000000D+00 E=-6.389657D-01
MO Center= -5.6D-02, -6.4D-01, 4.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.173934 6 N py 37 0.166192 2 O py
38 -0.134364 2 O pz 205 -0.133467 8 H s
66 0.128873 3 N py 6 -0.115156 1 C s
39 0.115057 2 O s 149 -0.114068 6 N py
182 0.112656 7 N py 33 0.111834 2 O py
Vector 17 Occ=2.000000D+00 E=-5.963182D-01
MO Center= -1.4D-01, -3.8D-01, -1.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.178724 1 C pz 67 0.159320 3 N pz
183 0.142670 7 N pz 154 0.141571 6 N pz
38 0.136833 2 O pz 71 0.127514 3 N pz
96 0.127031 4 C pz 42 0.116065 2 O pz
5 0.113049 1 C pz 37 0.110735 2 O py
Vector 18 Occ=2.000000D+00 E=-5.910353D-01
MO Center= 8.8D-02, 5.6D-01, -2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.244776 6 N px 65 0.220557 3 N px
94 -0.184399 4 C px 225 0.174739 10 H s
148 0.163689 6 N px 215 -0.158909 9 H s
61 0.146336 3 N px 156 0.136476 6 N px
224 0.124639 10 H s 90 -0.123529 4 C px
Vector 19 Occ=2.000000D+00 E=-5.338382D-01
MO Center= -4.6D-01, -6.6D-03, -8.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.201283 2 O px 124 0.190462 5 O py
126 0.189966 5 O s 39 -0.176554 2 O s
122 0.156805 5 O s 38 0.153334 2 O pz
40 0.153589 2 O px 32 0.137568 2 O px
95 -0.135987 4 C py 120 0.134144 5 O py
Vector 20 Occ=2.000000D+00 E=-5.237337D-01
MO Center= -3.1D-01, 9.5D-01, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.235011 5 O s 124 0.232042 5 O py
38 -0.189569 2 O pz 122 0.179365 5 O s
120 0.164307 5 O py 42 -0.157102 2 O pz
95 -0.151385 4 C py 93 -0.149865 4 C s
128 0.146764 5 O py 34 -0.127424 2 O pz
Vector 21 Occ=2.000000D+00 E=-4.912063D-01
MO Center= -5.2D-01, -8.9D-01, -1.0D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.302074 2 O px 40 0.255876 2 O px
32 0.204323 2 O px 39 -0.130681 2 O s
38 -0.116961 2 O pz 42 -0.116760 2 O pz
9 -0.108716 1 C pz 96 0.105273 4 C pz
125 0.104348 5 O pz 124 -0.103572 5 O py
Vector 22 Occ=2.000000D+00 E=-4.310746D-01
MO Center= 3.2D-01, 1.9D-01, -1.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.208049 5 O pz 183 -0.180478 7 N pz
129 0.177764 5 O pz 187 -0.146227 7 N pz
154 -0.145042 6 N pz 121 0.139476 5 O pz
180 0.139771 7 N s 181 0.137295 7 N px
38 0.131398 2 O pz 96 0.126505 4 C pz
Vector 23 Occ=2.000000D+00 E=-4.272216D-01
MO Center= 6.5D-01, -1.7D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.220959 7 N px 180 0.215154 7 N s
184 0.202398 7 N s 185 0.178526 7 N px
177 0.156354 7 N px 182 -0.148124 7 N py
123 0.134414 5 O px 183 0.131774 7 N pz
186 -0.127474 7 N py 6 -0.125972 1 C s
Vector 24 Occ=2.000000D+00 E=-3.933647D-01
MO Center= -4.6D-01, 1.3D-01, -5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323427 3 N pz 71 0.295431 3 N pz
63 0.208099 3 N pz 154 -0.191013 6 N pz
158 -0.174752 6 N pz 38 -0.141921 2 O pz
42 -0.133214 2 O pz 125 -0.124191 5 O pz
150 -0.122573 6 N pz 129 -0.106923 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.560234D-01
MO Center= -1.4D-01, 1.7D+00, -6.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.365393 5 O px 127 0.332132 5 O px
119 0.248180 5 O px 159 -0.171287 6 N s
184 -0.154799 7 N s 112 0.144817 4 C dxy
66 0.127051 3 N py 182 0.103001 7 N py
152 0.090631 6 N px 153 -0.090481 6 N py
Vector 26 Occ=2.000000D+00 E=-2.963573D-01
MO Center= 2.9D-01, 3.7D-01, 2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.245292 6 N pz 154 -0.237489 6 N pz
125 0.225423 5 O pz 183 0.221380 7 N pz
187 0.215027 7 N pz 129 0.208507 5 O pz
9 0.165446 1 C pz 13 0.154831 1 C pz
150 -0.155205 6 N pz 121 0.151549 5 O pz
Vector 27 Occ=0.000000D+00 E=-1.349207D-02
MO Center= -7.6D-01, -2.4D+00, 6.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.708957 8 H s 101 1.575313 4 C s
188 1.467479 7 N s 16 -1.350967 1 C py
14 -1.217088 1 C s 72 1.085688 3 N s
217 -0.891193 9 H s 103 -0.530408 4 C py
73 -0.390670 3 N px 227 -0.357988 10 H s
Vector 28 Occ=0.000000D+00 E= 6.318660D-03
MO Center= 2.2D-01, -1.3D-01, 3.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.513595 10 H s 207 1.436963 8 H s
217 -1.371891 9 H s 188 1.101475 7 N s
16 0.868239 1 C py 160 0.702088 6 N px
161 0.559373 6 N py 73 -0.533982 3 N px
226 -0.521463 10 H s 72 0.464016 3 N s
Vector 29 Occ=0.000000D+00 E= 1.211491D-02
MO Center= 1.5D-01, 4.4D-01, -7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.221682 9 H s 227 -2.164895 10 H s
188 1.902471 7 N s 73 1.560653 3 N px
14 -1.510804 1 C s 160 1.516047 6 N px
159 -1.339633 6 N s 101 1.273417 4 C s
16 -0.807110 1 C py 216 0.777993 9 H s
Vector 30 Occ=0.000000D+00 E= 4.057937D-02
MO Center= -2.6D-01, -5.6D-01, 7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.064031 1 C py 14 1.566773 1 C s
17 1.417491 1 C pz 101 -1.101940 4 C s
72 -0.979999 3 N s 104 0.883858 4 C pz
160 0.882497 6 N px 103 0.861885 4 C py
97 0.745273 4 C s 75 -0.690425 3 N pz
Vector 31 Occ=0.000000D+00 E= 5.040621D-02
MO Center= -1.1D-02, -1.9D-01, -9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.137141 1 C s 101 5.045235 4 C s
72 -3.289793 3 N s 188 -3.144151 7 N s
10 1.871120 1 C s 97 1.750136 4 C s
217 -1.579871 9 H s 159 -1.525903 6 N s
227 -1.526084 10 H s 73 -1.411786 3 N px
Vector 32 Occ=0.000000D+00 E= 5.982959D-02
MO Center= -1.1D+00, 7.9D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.163188 4 C py 15 2.678893 1 C px
101 -2.529078 4 C s 16 2.357159 1 C py
72 2.193025 3 N s 130 -2.107407 5 O s
159 2.104906 6 N s 188 -1.673345 7 N s
43 1.567388 2 O s 207 1.478011 8 H s
Vector 33 Occ=0.000000D+00 E= 6.173468D-02
MO Center= 4.3D-01, -2.5D-01, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.200397 7 N s 15 -4.053118 1 C px
72 -2.383014 3 N s 159 -2.296585 6 N s
16 2.185870 1 C py 101 1.882596 4 C s
217 -1.749710 9 H s 130 -1.631116 5 O s
102 1.574141 4 C px 103 1.299106 4 C py
Vector 34 Occ=0.000000D+00 E= 6.630655D-02
MO Center= 3.6D-02, -7.0D-01, 5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.927575 1 C s 72 -1.851779 3 N s
43 -1.232598 2 O s 207 -1.147488 8 H s
101 0.937188 4 C s 103 -0.926281 4 C py
10 0.902301 1 C s 188 -0.891577 7 N s
206 0.891723 8 H s 159 -0.600635 6 N s
Vector 35 Occ=0.000000D+00 E= 8.120134D-02
MO Center= -3.1D-01, 1.7D-01, 6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.948151 4 C s 16 -3.639664 1 C py
14 -3.393743 1 C s 72 2.438510 3 N s
104 1.922497 4 C pz 17 -1.552797 1 C pz
159 -1.183568 6 N s 188 1.079171 7 N s
207 -1.049700 8 H s 43 -0.804376 2 O s
Vector 36 Occ=0.000000D+00 E= 8.839787D-02
MO Center= -1.3D-01, 8.7D-01, -1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.166428 1 C s 72 2.108749 3 N s
16 -2.094118 1 C py 188 -1.750370 7 N s
43 -1.631116 2 O s 103 1.540981 4 C py
207 -1.437107 8 H s 104 1.353672 4 C pz
130 -1.231424 5 O s 159 0.968501 6 N s
Vector 37 Occ=0.000000D+00 E= 9.894342D-02
MO Center= -1.4D-01, -2.9D-01, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.819152 7 N s 14 -6.143753 1 C s
101 5.814000 4 C s 72 -5.771963 3 N s
159 -5.015781 6 N s 103 -3.787609 4 C py
207 3.076202 8 H s 102 -2.846249 4 C px
16 2.759473 1 C py 161 2.446919 6 N py
Vector 38 Occ=0.000000D+00 E= 1.090083D-01
MO Center= -1.8D-01, 9.4D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.882597 6 N s 14 7.433219 1 C s
102 -6.828338 4 C px 101 -6.693109 4 C s
72 -3.856167 3 N s 217 -3.289879 9 H s
227 3.165602 10 H s 15 -2.581742 1 C px
103 2.441940 4 C py 43 -2.010538 2 O s
Vector 39 Occ=0.000000D+00 E= 1.190677D-01
MO Center= 1.1D-01, -8.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.595863 4 C s 14 -17.148327 1 C s
188 13.457129 7 N s 16 -10.716088 1 C py
159 -10.412090 6 N s 103 -7.832408 4 C py
190 3.380166 7 N py 207 -3.188871 8 H s
161 3.168814 6 N py 43 -2.712973 2 O s
Vector 40 Occ=0.000000D+00 E= 1.346836D-01
MO Center= 1.1D-01, -1.4D-02, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.105925 4 C s 14 -5.126624 1 C s
16 -3.587655 1 C py 103 -2.088863 4 C py
159 -1.370408 6 N s 73 -1.108731 3 N px
75 1.084100 3 N pz 162 -0.894945 6 N pz
160 -0.874745 6 N px 72 0.867948 3 N s
Vector 41 Occ=0.000000D+00 E= 1.400457D-01
MO Center= -2.6D+00, 2.3D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.421760 6 N s 14 8.265186 1 C s
73 -6.793249 3 N px 101 -6.185298 4 C s
16 6.128833 1 C py 217 -4.988747 9 H s
188 -4.724509 7 N s 72 -4.326139 3 N s
10 3.253750 1 C s 160 -3.227071 6 N px
Vector 42 Occ=0.000000D+00 E= 1.435182D-01
MO Center= 1.1D+00, 5.1D-01, 8.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.730795 1 C s 101 -6.712791 4 C s
188 6.500184 7 N s 159 -6.052187 6 N s
161 5.299291 6 N py 160 3.573083 6 N px
190 3.405485 7 N py 227 -2.479628 10 H s
74 2.205426 3 N py 72 2.182360 3 N s
Vector 43 Occ=0.000000D+00 E= 1.541524D-01
MO Center= 1.7D+00, 3.9D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.092461 7 N s 101 6.852570 4 C s
159 5.837769 6 N s 160 3.918987 6 N px
190 -3.626346 7 N py 227 -3.402832 10 H s
161 -2.486650 6 N py 10 2.414654 1 C s
73 2.362328 3 N px 14 -2.269871 1 C s
Vector 44 Occ=0.000000D+00 E= 1.654275D-01
MO Center= -1.3D-01, -9.0D-01, -4.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.728926 4 C s 16 -10.325396 1 C py
14 -7.036989 1 C s 159 -6.740488 6 N s
188 4.957560 7 N s 103 -4.626920 4 C py
190 3.693040 7 N py 10 3.593749 1 C s
207 -3.149365 8 H s 160 -3.015018 6 N px
Vector 45 Occ=0.000000D+00 E= 1.868368D-01
MO Center= 3.1D-01, -6.5D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.829107 4 C s 188 -3.736468 7 N s
159 2.740134 6 N s 190 -2.723218 7 N py
97 -2.532292 4 C s 103 -2.107496 4 C py
15 -2.096803 1 C px 14 -1.913576 1 C s
189 1.693496 7 N px 102 -1.682669 4 C px
Vector 46 Occ=0.000000D+00 E= 1.885551D-01
MO Center= 4.4D-01, -6.2D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.339941 4 C s 97 3.811719 4 C s
10 -3.704652 1 C s 14 -3.663717 1 C s
74 -2.334209 3 N py 189 -2.302612 7 N px
206 -2.114582 8 H s 160 2.044981 6 N px
159 -1.799706 6 N s 15 1.481332 1 C px
Vector 47 Occ=0.000000D+00 E= 2.037859D-01
MO Center= 5.1D-01, -6.0D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.817007 4 C s 72 -4.137595 3 N s
43 -2.571507 2 O s 191 2.190646 7 N pz
162 -2.174872 6 N pz 16 -2.005651 1 C py
97 1.967401 4 C s 159 -1.897177 6 N s
188 1.621682 7 N s 189 -1.258425 7 N px
Vector 48 Occ=0.000000D+00 E= 2.073994D-01
MO Center= -2.9D-01, -2.1D-01, 8.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.326559 4 C s 72 -10.369848 3 N s
159 -7.006758 6 N s 97 4.392883 4 C s
16 -3.235096 1 C py 103 -3.164157 4 C py
10 3.032812 1 C s 43 -1.837618 2 O s
14 1.817952 1 C s 207 -1.731628 8 H s
Vector 49 Occ=0.000000D+00 E= 2.208762D-01
MO Center= -1.3D-01, -4.7D-01, -5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.657455 1 C s 16 4.160892 1 C py
188 -3.798566 7 N s 72 -3.744598 3 N s
97 2.871420 4 C s 159 -2.155171 6 N s
206 2.065207 8 H s 75 1.928272 3 N pz
17 -1.825778 1 C pz 10 1.763622 1 C s
Vector 50 Occ=0.000000D+00 E= 2.286355D-01
MO Center= -4.8D-01, -1.4D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.417579 1 C s 16 6.128485 1 C py
74 5.866369 3 N py 101 -5.067184 4 C s
15 -3.912422 1 C px 190 -3.252582 7 N py
160 2.991983 6 N px 102 2.871650 4 C px
72 -2.454338 3 N s 10 2.349454 1 C s
Vector 51 Occ=0.000000D+00 E= 2.402775D-01
MO Center= -2.4D-01, -5.2D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.726942 6 N s 72 -5.566929 3 N s
101 -4.697876 4 C s 190 -3.081874 7 N py
226 -2.951652 10 H s 16 2.582921 1 C py
102 -2.224029 4 C px 206 2.088383 8 H s
43 -1.950538 2 O s 17 -1.919811 1 C pz
Vector 52 Occ=0.000000D+00 E= 2.484729D-01
MO Center= -2.9D-02, -1.0D+00, -2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.628723 6 N s 14 -7.664147 1 C s
188 -7.468458 7 N s 161 -6.840305 6 N py
16 -5.282162 1 C py 10 -4.741929 1 C s
101 4.118001 4 C s 15 -3.769121 1 C px
73 3.262085 3 N px 72 3.010733 3 N s
Vector 53 Occ=0.000000D+00 E= 2.590007D-01
MO Center= -4.4D-01, -8.1D-01, 4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.500980 6 N s 101 -9.821151 4 C s
14 9.273846 1 C s 16 8.607998 1 C py
188 -8.094662 7 N s 190 -6.699091 7 N py
72 -5.822857 3 N s 43 -3.735895 2 O s
10 3.318235 1 C s 103 2.774648 4 C py
Vector 54 Occ=0.000000D+00 E= 2.690448D-01
MO Center= -4.9D-02, 2.0D-01, 9.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.567545 1 C s 73 -3.979697 3 N px
188 -3.948463 7 N s 159 3.922539 6 N s
10 3.840540 1 C s 226 -3.746227 10 H s
74 3.657201 3 N py 216 -3.566998 9 H s
101 -3.452389 4 C s 160 2.337716 6 N px
Vector 55 Occ=0.000000D+00 E= 2.807000D-01
MO Center= -3.8D-01, 3.4D-02, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.373517 6 N s 72 5.527313 3 N s
73 -5.388888 3 N px 216 -5.364068 9 H s
14 -4.415934 1 C s 101 4.169527 4 C s
188 -3.990401 7 N s 206 -3.941368 8 H s
97 3.762505 4 C s 226 -3.756648 10 H s
Vector 56 Occ=0.000000D+00 E= 2.883588D-01
MO Center= 2.2D-01, 3.6D-01, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.119851 7 N s 159 -18.508708 6 N s
14 -8.396325 1 C s 101 7.716306 4 C s
161 7.443748 6 N py 190 6.968897 7 N py
160 3.553637 6 N px 10 -3.281453 1 C s
43 2.945482 2 O s 184 -2.876235 7 N s
Vector 57 Occ=0.000000D+00 E= 2.982749D-01
MO Center= -1.3D-01, -1.1D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.180153 3 N s 161 -6.367009 6 N py
101 5.517562 4 C s 102 4.922257 4 C px
216 -4.722055 9 H s 14 -4.275882 1 C s
188 -4.076175 7 N s 73 -3.757637 3 N px
189 -3.767440 7 N px 43 -3.542755 2 O s
Vector 58 Occ=0.000000D+00 E= 3.028257D-01
MO Center= -1.7D-01, -2.3D-01, -3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.214985 7 N s 72 8.065402 3 N s
159 -6.169408 6 N s 101 -5.962465 4 C s
190 5.920976 7 N py 43 -3.931093 2 O s
161 3.853521 6 N py 97 -3.534398 4 C s
16 -3.186349 1 C py 14 3.118741 1 C s
Vector 59 Occ=0.000000D+00 E= 3.225633D-01
MO Center= -3.6D-01, 1.5D+00, 5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.194875 7 N s 159 5.810158 6 N s
104 3.300151 4 C pz 17 -2.700612 1 C pz
190 -2.707106 7 N py 43 2.517072 2 O s
133 -2.460250 5 O pz 206 -2.056732 8 H s
16 2.019126 1 C py 46 1.929480 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.347628D-01
MO Center= 1.2D-01, 3.5D-01, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.399069 7 N s 72 -8.904729 3 N s
73 -7.905192 3 N px 14 -7.751476 1 C s
101 7.688840 4 C s 159 -4.855004 6 N s
160 -4.538475 6 N px 216 -4.349771 9 H s
226 3.899000 10 H s 190 3.243099 7 N py
Vector 61 Occ=0.000000D+00 E= 3.408916D-01
MO Center= -4.6D-02, 1.4D+00, -8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.619825 6 N s 188 -28.817266 7 N s
14 14.624156 1 C s 101 -14.427510 4 C s
190 -8.911350 7 N py 161 -7.835240 6 N py
103 7.490284 4 C py 97 -5.491716 4 C s
16 4.164837 1 C py 102 -3.910783 4 C px
Vector 62 Occ=0.000000D+00 E= 3.449344D-01
MO Center= -6.7D-02, 1.8D+00, -5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.249511 4 C s 14 18.408057 1 C s
159 18.343468 6 N s 188 -14.704877 7 N s
16 9.560326 1 C py 103 9.423005 4 C py
160 -7.380806 6 N px 73 -5.905877 3 N px
161 -5.251124 6 N py 72 -5.171700 3 N s
Vector 63 Occ=0.000000D+00 E= 3.566030D-01
MO Center= 1.9D-01, 2.9D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.344167 6 N s 188 -20.581921 7 N s
101 -20.206440 4 C s 14 16.742235 1 C s
16 14.412616 1 C py 190 -9.875416 7 N py
103 7.921491 4 C py 130 7.290682 5 O s
161 -7.167183 6 N py 72 -6.033269 3 N s
Vector 64 Occ=0.000000D+00 E= 3.736147D-01
MO Center= -2.7D-01, -1.0D+00, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.963976 2 O s 188 -12.825998 7 N s
159 7.125293 6 N s 101 -6.788561 4 C s
160 -5.542589 6 N px 97 -5.277378 4 C s
16 4.660165 1 C py 74 3.707188 3 N py
161 -3.690414 6 N py 226 3.263886 10 H s
Vector 65 Occ=0.000000D+00 E= 3.861336D-01
MO Center= -2.1D-01, -1.3D-02, -6.5D-03, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.755122 3 N s 160 7.410689 6 N px
159 -7.174874 6 N s 10 -7.011323 1 C s
73 6.066573 3 N px 101 -5.857090 4 C s
226 -4.490747 10 H s 184 3.700276 7 N s
16 3.639237 1 C py 188 3.112701 7 N s
Vector 66 Occ=0.000000D+00 E= 4.013214D-01
MO Center= -5.1D-01, 1.3D+00, -1.0D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.389733 5 O s 188 -6.207980 7 N s
74 -5.866866 3 N py 97 -4.216385 4 C s
43 -4.183883 2 O s 132 -3.797568 5 O py
161 -3.701267 6 N py 72 2.154150 3 N s
15 2.073094 1 C px 45 -2.054189 2 O py
Vector 67 Occ=0.000000D+00 E= 4.787661D-01
MO Center= -4.2D-01, -1.2D-01, -7.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 6.430727 9 H s 73 5.389351 3 N px
159 -5.384402 6 N s 101 5.032549 4 C s
12 -3.540211 1 C py 43 -3.373819 2 O s
130 -3.159134 5 O s 16 -2.936441 1 C py
99 2.823159 4 C py 68 2.712581 3 N s
Vector 68 Occ=0.000000D+00 E= 5.008458D-01
MO Center= 6.4D-02, 3.4D-02, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.181839 6 N s 188 -11.755346 7 N s
97 -8.367020 4 C s 101 -7.041389 4 C s
10 6.997902 1 C s 14 5.960318 1 C s
190 -4.941650 7 N py 161 -3.654653 6 N py
130 3.469692 5 O s 74 3.433855 3 N py
Vector 69 Occ=0.000000D+00 E= 5.172795D-01
MO Center= -3.3D-01, -9.4D-01, 2.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.264588 6 N s 97 -8.249071 4 C s
188 -7.740705 7 N s 10 7.184176 1 C s
101 -3.881583 4 C s 130 3.704655 5 O s
190 -3.553582 7 N py 43 -3.342706 2 O s
206 -3.118499 8 H s 226 -3.087305 10 H s
Vector 70 Occ=0.000000D+00 E= 5.411082D-01
MO Center= -1.1D-01, 6.8D-02, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.404229 6 N s 97 8.601974 4 C s
101 7.248892 4 C s 188 5.741119 7 N s
72 -4.456103 3 N s 16 -2.894557 1 C py
190 2.644115 7 N py 10 2.486868 1 C s
93 -2.322291 4 C s 103 -2.192993 4 C py
Vector 71 Occ=0.000000D+00 E= 5.467144D-01
MO Center= -1.4D-01, -8.4D-01, 2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.786623 1 C s 97 10.548518 4 C s
188 -6.285105 7 N s 14 5.671371 1 C s
73 -4.607228 3 N px 184 -4.133059 7 N s
11 4.088016 1 C px 6 -3.367356 1 C s
43 -2.927306 2 O s 74 -2.613716 3 N py
Vector 72 Occ=0.000000D+00 E= 5.668167D-01
MO Center= -1.6D-01, -6.8D-01, 1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.656227 1 C s 72 -8.819563 3 N s
14 6.923357 1 C s 97 5.419608 4 C s
188 -5.393116 7 N s 6 -4.693495 1 C s
68 -4.273561 3 N s 12 3.606970 1 C py
16 3.148786 1 C py 159 3.016762 6 N s
Vector 73 Occ=0.000000D+00 E= 6.005999D-01
MO Center= 3.5D-01, -3.6D-01, 1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.193903 3 N s 68 6.271862 3 N s
99 5.484391 4 C py 188 4.853982 7 N s
14 -4.140780 1 C s 130 -3.776922 5 O s
10 -3.754567 1 C s 155 3.695032 6 N s
43 -3.543023 2 O s 226 -3.350596 10 H s
Vector 74 Occ=0.000000D+00 E= 6.136281D-01
MO Center= 1.6D-01, -2.8D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.037942 4 C s 188 10.677407 7 N s
159 -9.541257 6 N s 101 7.339016 4 C s
14 -6.620488 1 C s 10 -6.114032 1 C s
160 4.511363 6 N px 72 3.858524 3 N s
190 3.807007 7 N py 226 -3.770703 10 H s
Vector 75 Occ=0.000000D+00 E= 6.287024D-01
MO Center= -2.2D-01, -4.1D-01, -3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.682351 4 C s 72 -8.787999 3 N s
68 -5.703845 3 N s 16 5.340035 1 C py
99 -5.025549 4 C py 159 -4.543355 6 N s
14 4.084303 1 C s 188 3.525107 7 N s
155 -3.280198 6 N s 12 3.218952 1 C py
Vector 76 Occ=0.000000D+00 E= 6.478986D-01
MO Center= -1.7D-01, 6.6D-01, 2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.564635 4 C s 159 -6.209958 6 N s
10 -5.849448 1 C s 188 5.360934 7 N s
99 -4.114373 4 C py 155 -3.732678 6 N s
43 2.982673 2 O s 101 2.696310 4 C s
160 2.541941 6 N px 93 -2.407794 4 C s
Vector 77 Occ=0.000000D+00 E= 6.603698D-01
MO Center= -6.9D-02, 1.0D+00, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.287627 6 N s 97 -6.303759 4 C s
216 6.302823 9 H s 102 -5.666645 4 C px
161 5.424122 6 N py 72 -5.258196 3 N s
226 -5.123130 10 H s 73 5.078568 3 N px
98 -4.951435 4 C px 74 -4.201531 3 N py
Vector 78 Occ=0.000000D+00 E= 6.653290D-01
MO Center= 2.0D-01, -1.4D-01, -7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.215423 4 C s 72 -4.758146 3 N s
11 -4.575938 1 C px 216 3.749788 9 H s
159 3.273826 6 N s 226 -3.086798 10 H s
43 -2.777421 2 O s 184 2.676787 7 N s
189 -2.585102 7 N px 160 2.513279 6 N px
Vector 79 Occ=0.000000D+00 E= 6.932846D-01
MO Center= -5.2D-01, -1.2D+00, 6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.731514 3 N s 14 -6.219460 1 C s
10 -5.238732 1 C s 184 -4.129472 7 N s
159 3.740026 6 N s 68 -3.354404 3 N s
73 2.427013 3 N px 6 2.345557 1 C s
155 -2.351849 6 N s 99 2.094549 4 C py
Vector 80 Occ=0.000000D+00 E= 7.185717D-01
MO Center= -2.6D-01, -1.8D-01, 3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.519723 4 C s 72 -5.556407 3 N s
12 4.663955 1 C py 14 -4.686686 1 C s
155 3.209912 6 N s 97 3.110831 4 C s
159 3.110608 6 N s 73 -2.914982 3 N px
190 -2.728148 7 N py 43 2.687956 2 O s
Vector 81 Occ=0.000000D+00 E= 7.227031D-01
MO Center= -9.4D-02, 9.7D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.157072 4 C s 130 -5.593941 5 O s
101 4.801068 4 C s 10 4.562476 1 C s
99 4.206821 4 C py 43 -3.850652 2 O s
98 -3.324018 4 C px 12 -3.192559 1 C py
16 -3.106604 1 C py 160 -2.973278 6 N px
Vector 82 Occ=0.000000D+00 E= 7.298775D-01
MO Center= -2.7D-01, 7.2D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -7.387710 4 C s 72 7.055172 3 N s
101 -6.078299 4 C s 98 4.270285 4 C px
155 -4.288117 6 N s 10 -3.163927 1 C s
73 3.085072 3 N px 184 -2.884773 7 N s
130 2.856051 5 O s 188 -2.397752 7 N s
Vector 83 Occ=0.000000D+00 E= 7.484431D-01
MO Center= 9.3D-02, -3.3D-02, -1.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.659054 1 C s 101 -5.902412 4 C s
68 -4.947096 3 N s 99 -4.630513 4 C py
72 -4.055062 3 N s 184 3.230179 7 N s
130 2.785816 5 O s 16 2.758184 1 C py
98 -2.485148 4 C px 159 2.422874 6 N s
Vector 84 Occ=0.000000D+00 E= 7.660378D-01
MO Center= -3.1D-02, 3.6D-01, -3.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.580974 4 C s 159 -4.981444 6 N s
99 4.464942 4 C py 14 -3.830565 1 C s
155 3.780372 6 N s 43 3.554847 2 O s
11 3.381664 1 C px 68 3.104145 3 N s
12 2.997922 1 C py 130 -2.619787 5 O s
Vector 85 Occ=0.000000D+00 E= 7.825490D-01
MO Center= 7.1D-01, 1.9D-01, 1.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.952883 6 N s 155 -5.940377 6 N s
160 -4.604654 6 N px 72 -3.989249 3 N s
226 3.127416 10 H s 73 -2.885461 3 N px
101 -2.573696 4 C s 97 -2.453768 4 C s
161 -2.325480 6 N py 11 -2.297680 1 C px
Vector 86 Occ=0.000000D+00 E= 8.010247D-01
MO Center= -1.3D-01, -4.7D-01, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.884063 3 N s 12 -4.185068 1 C py
43 -4.116282 2 O s 97 2.377627 4 C s
99 -2.235696 4 C py 188 2.032088 7 N s
184 1.912896 7 N s 161 1.871245 6 N py
159 -1.790964 6 N s 70 -1.686309 3 N py
Vector 87 Occ=0.000000D+00 E= 8.299577D-01
MO Center= 3.0D-01, -1.7D-01, 2.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.797010 7 N s 159 -14.893823 6 N s
97 10.378879 4 C s 68 -7.761608 3 N s
101 7.575114 4 C s 14 -7.062553 1 C s
161 4.812934 6 N py 160 4.727712 6 N px
43 -4.005674 2 O s 11 -3.159759 1 C px
Vector 88 Occ=0.000000D+00 E= 8.307676D-01
MO Center= -6.6D-02, -2.2D-01, -3.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.516485 3 N s 72 -7.776022 3 N s
184 -5.686411 7 N s 97 -4.517349 4 C s
10 -4.243938 1 C s 188 3.431099 7 N s
130 3.372362 5 O s 160 -3.359927 6 N px
64 -3.325694 3 N s 73 -3.258127 3 N px
Vector 89 Occ=0.000000D+00 E= 8.469817D-01
MO Center= 6.7D-01, -4.7D-01, 3.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.153917 6 N s 188 -12.272351 7 N s
10 9.896558 1 C s 14 6.931589 1 C s
101 -5.267690 4 C s 155 -3.773058 6 N s
73 -2.968765 3 N px 160 -2.789309 6 N px
216 -2.734849 9 H s 130 -2.460776 5 O s
Vector 90 Occ=0.000000D+00 E= 8.498160D-01
MO Center= -3.2D-02, 4.3D-02, 3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.154699 7 N s 10 8.901120 1 C s
73 -7.021837 3 N px 188 6.670679 7 N s
72 -6.627736 3 N s 97 5.775601 4 C s
155 -5.668254 6 N s 216 -5.005627 9 H s
160 -4.524305 6 N px 226 2.721297 10 H s
Vector 91 Occ=0.000000D+00 E= 8.580762D-01
MO Center= 4.9D-01, -5.6D-02, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.363994 6 N s 188 -9.160049 7 N s
97 -4.565891 4 C s 101 -4.544889 4 C s
14 4.082330 1 C s 160 -4.062487 6 N px
72 -3.428587 3 N s 161 -3.159175 6 N py
155 -3.071673 6 N s 68 3.011211 3 N s
Vector 92 Occ=0.000000D+00 E= 8.863380D-01
MO Center= 1.0D-01, -5.5D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.330472 6 N s 155 9.160105 6 N s
101 7.385162 4 C s 188 6.652936 7 N s
14 -5.927543 1 C s 16 -5.055325 1 C py
184 -4.908372 7 N s 97 -4.478629 4 C s
186 -4.185966 7 N py 190 4.035401 7 N py
Vector 93 Occ=0.000000D+00 E= 9.364929D-01
MO Center= -7.4D-02, -2.4D-01, -7.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.068475 7 N s 155 -13.368466 6 N s
159 8.666789 6 N s 101 -8.049208 4 C s
188 -7.366890 7 N s 10 -7.254486 1 C s
14 7.278289 1 C s 98 4.999965 4 C px
16 4.766759 1 C py 11 -4.703701 1 C px
Vector 94 Occ=0.000000D+00 E= 9.476226D-01
MO Center= -1.1D-01, -4.1D-01, -8.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.876446 7 N s 43 -2.727720 2 O s
10 -2.478346 1 C s 39 2.208007 2 O s
11 -2.004152 1 C px 160 1.903543 6 N px
12 -1.870944 1 C py 68 1.744403 3 N s
73 1.652394 3 N px 205 -1.621459 8 H s
Vector 95 Occ=0.000000D+00 E= 9.643528D-01
MO Center= -2.8D-01, -6.4D-01, 4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.079725 7 N s 43 -6.602443 2 O s
12 -6.051100 1 C py 130 3.639726 5 O s
72 3.241344 3 N s 188 -3.226343 7 N s
11 -3.048549 1 C px 97 -2.917982 4 C s
68 2.702379 3 N s 155 -2.495692 6 N s
Vector 96 Occ=0.000000D+00 E= 9.668430D-01
MO Center= 8.6D-01, -2.6D-01, 3.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.634495 6 N s 188 -17.016574 7 N s
155 -8.498359 6 N s 14 7.201700 1 C s
99 -6.712735 4 C py 10 6.579509 1 C s
101 -6.590246 4 C s 190 -6.053179 7 N py
130 5.758649 5 O s 161 -5.202022 6 N py
Vector 97 Occ=0.000000D+00 E= 9.932117D-01
MO Center= -1.8D-01, 4.1D-04, 4.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.499356 4 C s 10 6.603198 1 C s
184 -6.463055 7 N s 68 -6.324576 3 N s
99 -5.103903 4 C py 69 -4.712015 3 N px
155 -4.693800 6 N s 11 3.254843 1 C px
72 -3.166731 3 N s 12 2.983423 1 C py
Vector 98 Occ=0.000000D+00 E= 1.040057D+00
MO Center= -5.0D-01, -3.1D-01, -7.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.479112 1 C s 97 6.064658 4 C s
155 -5.525957 6 N s 68 -4.950516 3 N s
69 -4.884084 3 N px 184 -4.503695 7 N s
72 -3.851374 3 N s 43 -3.616056 2 O s
101 3.359890 4 C s 99 -2.778666 4 C py
Vector 99 Occ=0.000000D+00 E= 1.047180D+00
MO Center= -1.8D-01, -3.4D-02, 8.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.077925 4 C s 39 4.730188 2 O s
43 -3.859520 2 O s 99 -3.463330 4 C py
126 3.239311 5 O s 68 -3.050060 3 N s
101 2.781995 4 C s 155 -2.602404 6 N s
188 2.581568 7 N s 93 -2.265791 4 C s
Vector 100 Occ=0.000000D+00 E= 1.081499D+00
MO Center= -1.2D-03, 9.6D-01, 3.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.393572 4 C py 130 -5.809697 5 O s
68 4.544645 3 N s 69 4.394904 3 N px
159 2.924335 6 N s 128 2.829644 5 O py
126 -2.718524 5 O s 160 -2.521671 6 N px
97 -2.489867 4 C s 43 -2.424303 2 O s
Vector 101 Occ=0.000000D+00 E= 1.095482D+00
MO Center= -9.9D-02, -4.0D-01, -8.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.895426 7 N s 188 6.568781 7 N s
156 5.919249 6 N px 159 -5.900578 6 N s
68 -5.644337 3 N s 97 4.709898 4 C s
11 -3.969857 1 C px 99 -3.956323 4 C py
155 -3.703698 6 N s 185 -3.267442 7 N px
Vector 102 Occ=0.000000D+00 E= 1.106526D+00
MO Center= -4.7D-01, -2.8D-01, -2.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.037940 2 O s 184 -5.729326 7 N s
188 -5.554940 7 N s 101 -5.384881 4 C s
16 4.642525 1 C py 69 -4.562559 3 N px
159 4.279652 6 N s 12 3.909213 1 C py
14 3.884042 1 C s 11 3.472356 1 C px
Vector 103 Occ=0.000000D+00 E= 1.109105D+00
MO Center= -5.2D-01, -8.7D-01, -6.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.793374 4 C s 97 -5.076130 4 C s
14 -4.938135 1 C s 184 -4.853360 7 N s
16 -4.785860 1 C py 188 4.088504 7 N s
43 -3.619337 2 O s 10 3.480325 1 C s
103 -2.848470 4 C py 69 -2.613538 3 N px
Vector 104 Occ=0.000000D+00 E= 1.155777D+00
MO Center= -6.4D-01, -6.4D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.832768 1 C s 184 -3.481321 7 N s
39 2.350144 2 O s 159 2.338363 6 N s
14 2.309572 1 C s 42 1.998349 2 O pz
72 -1.939048 3 N s 12 1.768033 1 C py
11 1.518133 1 C px 205 -1.438745 8 H s
Vector 105 Occ=0.000000D+00 E= 1.177638D+00
MO Center= -4.1D-01, 4.5D-01, 9.7D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.965366 7 N s 39 -6.969624 2 O s
11 -4.974152 1 C px 12 -4.741304 1 C py
130 3.602708 5 O s 10 -3.269627 1 C s
126 -2.722844 5 O s 226 2.151754 10 H s
41 -1.908040 2 O py 155 -1.887907 6 N s
Vector 106 Occ=0.000000D+00 E= 1.195738D+00
MO Center= -6.8D-02, 3.3D-01, -4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.751504 7 N s 97 8.344860 4 C s
10 -7.482432 1 C s 68 -6.823155 3 N s
155 -5.150313 6 N s 99 -5.106603 4 C py
11 -4.965475 1 C px 188 3.211801 7 N s
159 -2.784620 6 N s 126 2.607652 5 O s
Vector 107 Occ=0.000000D+00 E= 1.218449D+00
MO Center= -9.0D-02, 3.1D-01, 6.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.248554 1 C s 68 -4.167985 3 N s
97 4.002913 4 C s 157 -2.974900 6 N py
41 -1.889913 2 O py 11 -1.871908 1 C px
12 1.723243 1 C py 74 1.663484 3 N py
102 1.596677 4 C px 156 1.579797 6 N px
Vector 108 Occ=0.000000D+00 E= 1.225538D+00
MO Center= -3.4D-01, 1.6D+00, 2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.319381 4 C s 68 5.962850 3 N s
184 -3.107107 7 N s 155 2.515180 6 N s
11 2.393736 1 C px 156 -2.344499 6 N px
12 -2.042416 1 C py 126 1.869534 5 O s
129 1.739788 5 O pz 14 -1.437636 1 C s
Vector 109 Occ=0.000000D+00 E= 1.251593D+00
MO Center= -1.6D-01, 1.7D+00, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.370414 4 C s 188 4.964143 7 N s
126 -4.229629 5 O s 101 3.474574 4 C s
10 -3.319860 1 C s 14 -3.234112 1 C s
157 -3.000738 6 N py 159 -2.703034 6 N s
127 -2.434676 5 O px 72 -2.323797 3 N s
Vector 110 Occ=0.000000D+00 E= 1.266461D+00
MO Center= 6.9D-02, -1.2D-01, 9.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.677479 7 N s 68 -5.152134 3 N s
11 -4.435833 1 C px 10 4.396008 1 C s
97 4.236336 4 C s 155 -3.800109 6 N s
72 -2.472606 3 N s 41 -1.974108 2 O py
39 -1.805845 2 O s 156 1.655909 6 N px
Vector 111 Occ=0.000000D+00 E= 1.293927D+00
MO Center= -4.1D-01, -3.5D-03, -7.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.639672 2 O s 12 7.096188 1 C py
126 -6.771267 5 O s 11 6.151543 1 C px
159 -5.747278 6 N s 98 -5.110740 4 C px
155 4.657188 6 N s 70 -4.601124 3 N py
68 -4.461956 3 N s 188 4.398812 7 N s
Vector 112 Occ=0.000000D+00 E= 1.327366D+00
MO Center= 1.7D-01, -1.6D-02, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.035489 1 C s 159 11.400537 6 N s
97 -11.170595 4 C s 184 10.155768 7 N s
188 -9.566020 7 N s 157 6.848102 6 N py
155 -5.525050 6 N s 72 -4.765550 3 N s
68 -4.538999 3 N s 126 4.372027 5 O s
Vector 113 Occ=0.000000D+00 E= 1.346366D+00
MO Center= -3.4D-01, -3.3D-01, -1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.129430 1 C py 126 -6.711988 5 O s
39 6.325415 2 O s 70 5.697735 3 N py
184 -5.324024 7 N s 99 5.043311 4 C py
68 -4.886609 3 N s 97 -4.456355 4 C s
69 -3.261403 3 N px 157 -3.206664 6 N py
Vector 114 Occ=0.000000D+00 E= 1.373936D+00
MO Center= -3.1D-01, -9.6D-01, 6.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.977584 7 N s 97 -4.317948 4 C s
39 -3.702935 2 O s 157 2.998882 6 N py
126 2.357303 5 O s 206 2.181253 8 H s
12 -1.712782 1 C py 159 1.708453 6 N s
11 -1.673165 1 C px 186 1.409500 7 N py
Vector 115 Occ=0.000000D+00 E= 1.383158D+00
MO Center= 2.0D-01, -3.5D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.719256 4 C s 10 -2.381802 1 C s
184 2.342148 7 N s 126 -2.247527 5 O s
188 2.094503 7 N s 99 1.814716 4 C py
226 -1.725660 10 H s 206 1.644208 8 H s
160 1.468846 6 N px 69 1.458148 3 N px
Vector 116 Occ=0.000000D+00 E= 1.430002D+00
MO Center= 1.3D-01, 1.5D-01, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.470863 1 C s 97 9.066113 4 C s
99 9.083206 4 C py 126 -7.574231 5 O s
68 6.146589 3 N s 6 -5.182406 1 C s
130 -4.921358 5 O s 27 -4.423047 1 C dyy
101 4.444206 4 C s 39 4.397866 2 O s
Vector 117 Occ=0.000000D+00 E= 1.451174D+00
MO Center= -1.6D-01, 2.3D-01, -8.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.875317 6 N s 10 5.494908 1 C s
99 -5.098393 4 C py 216 -4.612537 9 H s
126 4.332964 5 O s 69 -4.255441 3 N px
98 4.194309 4 C px 73 -3.559091 3 N px
159 -3.458385 6 N s 215 -3.349625 9 H s
Vector 118 Occ=0.000000D+00 E= 1.459973D+00
MO Center= -8.7D-01, 2.9D-01, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.938893 4 C py 126 -8.480036 5 O s
156 -5.128680 6 N px 68 4.918967 3 N s
216 -4.742935 9 H s 155 4.662596 6 N s
159 4.257050 6 N s 72 3.693476 3 N s
130 -3.060296 5 O s 39 -2.973327 2 O s
Vector 119 Occ=0.000000D+00 E= 1.488165D+00
MO Center= 9.2D-02, 5.3D-02, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.178079 6 N s 126 5.826523 5 O s
155 -4.734659 6 N s 99 -4.482756 4 C py
98 4.081796 4 C px 184 3.920237 7 N s
10 -3.225329 1 C s 39 -3.197096 2 O s
97 2.505818 4 C s 11 -2.428937 1 C px
Vector 120 Occ=0.000000D+00 E= 1.519443D+00
MO Center= 2.1D-01, 6.4D-01, -1.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.582879 7 N s 97 5.159456 4 C s
126 4.164543 5 O s 157 4.015183 6 N py
155 -3.335068 6 N s 93 -2.925328 4 C s
114 -2.929020 4 C dyy 186 2.697836 7 N py
12 -2.496504 1 C py 99 -2.486452 4 C py
Vector 121 Occ=0.000000D+00 E= 1.545869D+00
MO Center= -1.1D-01, 9.5D-01, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.786810 4 C s 101 7.623381 4 C s
93 -6.722362 4 C s 72 -6.684765 3 N s
159 -6.623198 6 N s 126 6.285101 5 O s
111 -5.632841 4 C dxx 70 5.412021 3 N py
188 5.158018 7 N s 10 5.066240 1 C s
Vector 122 Occ=0.000000D+00 E= 1.568980D+00
MO Center= -2.0D-02, -3.4D-01, 9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.537058 1 C s 72 -6.056471 3 N s
14 5.428143 1 C s 97 4.758085 4 C s
24 -4.697843 1 C dxx 68 -4.451346 3 N s
6 -4.405068 1 C s 70 -4.313521 3 N py
98 -3.840235 4 C px 27 -3.119800 1 C dyy
Vector 123 Occ=0.000000D+00 E= 1.578765D+00
MO Center= 5.9D-03, 5.1D-02, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.250280 4 C s 68 -10.647123 3 N s
99 -9.531955 4 C py 69 -8.904609 3 N px
156 7.293601 6 N px 155 -6.484622 6 N s
72 -5.590206 3 N s 10 5.281721 1 C s
12 5.161346 1 C py 215 -5.044675 9 H s
Vector 124 Occ=0.000000D+00 E= 1.599709D+00
MO Center= -2.7D-01, 2.8D-01, -2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.659351 6 N s 99 5.181868 4 C py
97 -4.974186 4 C s 126 -4.745488 5 O s
156 -4.614483 6 N px 159 4.000429 6 N s
188 -3.976240 7 N s 98 -3.477734 4 C px
11 2.656255 1 C px 70 -2.594380 3 N py
Vector 125 Occ=0.000000D+00 E= 1.640125D+00
MO Center= 1.8D-01, -1.4D-01, 2.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.204817 6 N s 184 4.459407 7 N s
156 -3.008121 6 N px 101 2.839716 4 C s
14 -2.787834 1 C s 10 -2.106973 1 C s
70 2.110375 3 N py 157 1.986517 6 N py
93 -1.867439 4 C s 188 1.875740 7 N s
Vector 126 Occ=0.000000D+00 E= 1.659823D+00
MO Center= 7.6D-02, 1.0D-01, 6.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.436850 3 N s 69 3.762518 3 N px
39 3.380215 2 O s 11 3.346593 1 C px
155 -3.314306 6 N s 184 -3.313418 7 N s
72 2.639583 3 N s 10 -2.573740 1 C s
99 2.431443 4 C py 156 2.422076 6 N px
Vector 127 Occ=0.000000D+00 E= 1.720913D+00
MO Center= 5.0D-01, 1.2D-01, 3.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.712336 7 N s 10 -1.739924 1 C s
11 -1.572377 1 C px 202 -1.545124 7 N dyz
126 1.521460 5 O s 173 -1.490242 6 N dyz
188 1.377953 7 N s 157 1.249756 6 N py
187 -1.240515 7 N pz 39 -1.188340 2 O s
Vector 128 Occ=0.000000D+00 E= 1.739570D+00
MO Center= -1.0D-01, 1.2D+00, -3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.679851 3 N s 12 -6.341847 1 C py
69 5.605054 3 N px 10 -4.410025 1 C s
72 3.834169 3 N s 184 3.811329 7 N s
39 -3.709791 2 O s 156 -3.040250 6 N px
215 2.949493 9 H s 97 -2.533537 4 C s
Vector 129 Occ=0.000000D+00 E= 1.815336D+00
MO Center= -5.2D-02, -2.0D-01, 9.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.792215 3 N s 97 -6.644165 4 C s
10 -4.280493 1 C s 184 2.950536 7 N s
69 2.765463 3 N px 157 2.721266 6 N py
70 -2.694624 3 N py 98 -2.199066 4 C px
64 -2.109681 3 N s 99 2.000991 4 C py
Vector 130 Occ=0.000000D+00 E= 1.839466D+00
MO Center= -5.0D-01, -4.0D-01, -2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.706093 4 C s 159 -3.653477 6 N s
155 -3.539323 6 N s 101 3.414199 4 C s
14 -2.408593 1 C s 83 2.263787 3 N dxy
98 2.138093 4 C px 70 1.907795 3 N py
188 1.813286 7 N s 114 -1.576343 4 C dyy
Vector 131 Occ=0.000000D+00 E= 1.892469D+00
MO Center= 2.3D-01, -1.8D-01, 3.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.043746 7 N s 10 -10.239521 1 C s
11 -5.554301 1 C px 68 5.373030 3 N s
14 -4.982171 1 C s 69 4.986789 3 N px
185 -4.281566 7 N px 12 -4.206490 1 C py
97 -4.126701 4 C s 101 3.836720 4 C s
Vector 132 Occ=0.000000D+00 E= 1.933095D+00
MO Center= 3.9D-01, -5.4D-01, 7.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.172953 7 N s 155 -8.990259 6 N s
186 6.235546 7 N py 10 -5.296411 1 C s
157 5.277314 6 N py 188 -4.897723 7 N s
159 4.512463 6 N s 101 -3.929275 4 C s
12 -3.778212 1 C py 14 3.781464 1 C s
Vector 133 Occ=0.000000D+00 E= 1.962725D+00
MO Center= -3.6D-02, 4.5D-01, -7.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.566698 3 N s 155 4.788623 6 N s
184 2.904073 7 N s 12 -2.428654 1 C py
97 -2.074433 4 C s 87 -1.959888 3 N dzz
159 -1.698005 6 N s 72 -1.579403 3 N s
64 -1.514769 3 N s 215 -1.495171 9 H s
Vector 134 Occ=0.000000D+00 E= 1.979216D+00
MO Center= -2.2D-01, 4.2D-01, -5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.457439 3 N s 155 7.732285 6 N s
97 -2.431179 4 C s 99 2.344530 4 C py
184 -2.270863 7 N s 215 -2.259448 9 H s
39 2.146695 2 O s 87 -2.105528 3 N dzz
156 -1.818552 6 N px 27 -1.753331 1 C dyy
Vector 135 Occ=0.000000D+00 E= 2.019262D+00
MO Center= 2.7D-01, -2.3D-01, 4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.093372 7 N s 11 -6.420115 1 C px
155 -6.342335 6 N s 185 -5.479861 7 N px
10 -3.604306 1 C s 188 3.483071 7 N s
98 3.366672 4 C px 156 2.792701 6 N px
159 -2.774258 6 N s 24 -2.192010 1 C dxx
Vector 136 Occ=0.000000D+00 E= 2.036643D+00
MO Center= 2.3D-01, 2.1D-01, 1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.474133 6 N s 159 -11.666328 6 N s
68 -9.107980 3 N s 188 6.094988 7 N s
72 5.474733 3 N s 101 4.830808 4 C s
14 -4.037910 1 C s 160 3.923321 6 N px
184 -3.915800 7 N s 225 -3.858771 10 H s
Vector 137 Occ=0.000000D+00 E= 2.057731D+00
MO Center= -3.3D-01, -1.0D+00, -4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.188055 6 N s 155 -4.433876 6 N s
184 -3.752628 7 N s 188 -3.169030 7 N s
28 -2.313240 1 C dyz 225 2.092678 10 H s
10 1.878564 1 C s 160 -1.765471 6 N px
69 -1.719004 3 N px 161 -1.704592 6 N py
Vector 138 Occ=0.000000D+00 E= 2.125456D+00
MO Center= 4.1D-02, -4.2D-02, -9.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.540523 9 H s 184 5.214218 7 N s
72 4.077432 3 N s 225 4.067770 10 H s
114 4.039215 4 C dyy 39 -3.826565 2 O s
82 -3.723434 3 N dxx 126 -3.332211 5 O s
10 -2.824766 1 C s 169 -2.832144 6 N dxx
Vector 139 Occ=0.000000D+00 E= 2.132376D+00
MO Center= 2.7D-01, 1.0D-01, -2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.542237 6 N s 114 4.408808 4 C dyy
188 -3.734342 7 N s 186 3.129393 7 N py
12 -2.939408 1 C py 225 2.538029 10 H s
43 -2.344464 2 O s 126 -2.280303 5 O s
172 -2.191795 6 N dyy 10 2.068631 1 C s
Vector 140 Occ=0.000000D+00 E= 2.172066D+00
MO Center= -5.6D-01, -1.1D+00, -5.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.017971 2 O s 205 -5.170843 8 H s
68 4.007761 3 N s 40 3.086253 2 O px
27 -2.695413 1 C dyy 42 2.024088 2 O pz
25 -1.988073 1 C dxy 72 -1.829140 3 N s
157 -1.789266 6 N py 188 1.688327 7 N s
Vector 141 Occ=0.000000D+00 E= 2.212699D+00
MO Center= 4.0D-01, -7.4D-01, 3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.464136 7 N s 188 -10.560927 7 N s
155 -6.338547 6 N s 159 6.166721 6 N s
68 -4.733701 3 N s 25 3.961388 1 C dxy
14 3.589289 1 C s 180 -3.529616 7 N s
198 -3.266409 7 N dxx 101 -3.047778 4 C s
Vector 142 Occ=0.000000D+00 E= 2.227524D+00
MO Center= 6.3D-02, 9.5D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.001326 7 N s 188 -4.755642 7 N s
14 2.900902 1 C s 115 -2.399005 4 C dyz
101 -2.076352 4 C s 159 1.895271 6 N s
99 -1.827227 4 C py 203 -1.787731 7 N dzz
144 -1.764279 5 O dyz 180 -1.764372 7 N s
Vector 143 Occ=0.000000D+00 E= 2.256445D+00
MO Center= -3.5D-02, -2.1D-03, 8.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.226266 7 N s 155 -3.693081 6 N s
215 3.437705 9 H s 12 -3.371374 1 C py
43 -3.185515 2 O s 205 -2.943719 8 H s
225 2.825650 10 H s 41 -2.613396 2 O py
11 -2.517850 1 C px 114 2.488266 4 C dyy
Vector 144 Occ=0.000000D+00 E= 2.349046D+00
MO Center= -2.1D-01, -5.3D-01, 1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.303116 6 N s 159 -4.919577 6 N s
205 -4.154520 8 H s 39 3.638513 2 O s
188 3.063481 7 N s 215 2.942360 9 H s
25 2.764270 1 C dxy 70 -2.549384 3 N py
69 2.249245 3 N px 101 2.153471 4 C s
Vector 145 Occ=0.000000D+00 E= 2.400770D+00
MO Center= 5.6D-03, 3.2D-01, 1.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.575804 6 N s 215 5.179889 9 H s
225 -4.501434 10 H s 82 -3.892221 3 N dxx
188 -3.765816 7 N s 39 -3.730679 2 O s
72 -3.724292 3 N s 112 3.716818 4 C dxy
169 3.363887 6 N dxx 64 -3.125475 3 N s
Vector 146 Occ=0.000000D+00 E= 2.532984D+00
MO Center= -1.7D-01, -9.4D-01, 5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.949674 2 O s 225 -4.213576 10 H s
12 3.888653 1 C py 41 3.167616 2 O py
156 2.871616 6 N px 157 2.797708 6 N py
215 2.409335 9 H s 11 2.363655 1 C px
6 -2.306453 1 C s 27 -2.268925 1 C dyy
Vector 147 Occ=0.000000D+00 E= 2.607743D+00
MO Center= -4.6D-01, -1.2D+00, 5.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.460024 2 O s 25 -4.007434 1 C dxy
12 3.242816 1 C py 205 -2.493942 8 H s
24 -2.419171 1 C dxx 14 2.404005 1 C s
41 2.354156 2 O py 6 -2.091035 1 C s
101 -2.040392 4 C s 68 -1.811376 3 N s
Vector 148 Occ=0.000000D+00 E= 2.673938D+00
MO Center= 2.8D-02, 1.3D+00, -3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 3.990815 4 C dxy 159 -3.129778 6 N s
25 2.831866 1 C dxy 188 2.448425 7 N s
155 2.317819 6 N s 14 -2.225882 1 C s
101 2.143701 4 C s 126 2.001814 5 O s
172 -1.966981 6 N dyy 141 1.670129 5 O dxy
Vector 149 Occ=0.000000D+00 E= 2.709283D+00
MO Center= -2.8D-01, 1.9D+00, -7.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.626647 5 O s 99 -6.872455 4 C py
128 -6.121263 5 O py 39 -5.585456 2 O s
184 5.061140 7 N s 12 -4.724272 1 C py
93 -4.442040 4 C s 114 -3.957041 4 C dyy
155 -3.950903 6 N s 97 -3.681718 4 C s
Vector 150 Occ=0.000000D+00 E= 2.768958D+00
MO Center= -6.1D-01, -2.0D+00, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.496596 4 C s 10 2.985256 1 C s
68 -2.731538 3 N s 39 2.640957 2 O s
43 -2.625586 2 O s 16 -2.566266 1 C py
14 -2.385797 1 C s 188 2.222845 7 N s
54 -1.447040 2 O dxy 97 1.424057 4 C s
Vector 151 Occ=0.000000D+00 E= 2.894815D+00
MO Center= -2.0D-01, -2.6D-01, -1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.532453 1 C pz 39 -1.131018 2 O s
5 -1.072897 1 C pz 96 1.040603 4 C pz
160 -0.980719 6 N px 97 -0.902364 4 C s
226 0.774564 10 H s 92 -0.740256 4 C pz
99 0.684677 4 C py 69 0.681205 3 N px
Vector 152 Occ=0.000000D+00 E= 2.927088D+00
MO Center= -2.2D-01, 4.2D-01, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.239979 4 C s 96 -1.555553 4 C pz
14 -1.491277 1 C s 16 -1.400093 1 C py
68 -1.197147 3 N s 9 1.102156 1 C pz
159 -1.095161 6 N s 92 1.051047 4 C pz
188 0.971842 7 N s 184 0.832345 7 N s
Vector 153 Occ=0.000000D+00 E= 3.078284D+00
MO Center= 2.1D-01, 5.5D-01, 4.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.973092 7 N s 225 -4.745032 10 H s
215 4.675120 9 H s 69 4.650709 3 N px
156 3.995692 6 N px 159 -3.982509 6 N s
188 2.677873 7 N s 11 -2.434767 1 C px
112 -1.750880 4 C dxy 185 -1.744999 7 N px
Vector 154 Occ=0.000000D+00 E= 3.196161D+00
MO Center= -5.0D-01, 9.5D-01, -8.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.084886 5 O s 39 4.661998 2 O s
43 -3.017472 2 O s 143 -2.285198 5 O dyy
130 -2.229954 5 O s 140 -2.182166 5 O dxx
99 -2.162883 4 C py 145 -2.156780 5 O dzz
155 -1.815224 6 N s 184 -1.766083 7 N s
Vector 155 Occ=0.000000D+00 E= 3.214792D+00
MO Center= -3.6D-01, 4.3D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.753160 3 N px 72 3.752446 3 N s
114 -3.717302 4 C dyy 39 2.712294 2 O s
215 2.711137 9 H s 184 -2.576256 7 N s
99 2.536938 4 C py 27 -2.094871 1 C dyy
157 -1.930000 6 N py 155 1.897957 6 N s
Vector 156 Occ=0.000000D+00 E= 3.232180D+00
MO Center= -6.6D-01, -7.0D-01, -5.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.619378 2 O s 126 -7.055247 5 O s
12 3.220492 1 C py 184 -2.832854 7 N s
43 -2.598763 2 O s 188 2.478428 7 N s
159 -2.346034 6 N s 101 2.327057 4 C s
58 -2.273282 2 O dzz 99 2.254975 4 C py
Vector 157 Occ=0.000000D+00 E= 3.274595D+00
MO Center= -1.1D-01, 6.7D-02, -1.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.235490 7 N s 126 2.419374 5 O s
10 -1.685091 1 C s 99 -1.451052 4 C py
20 -1.281643 1 C dxz 155 -1.208632 6 N s
107 1.157184 4 C dxz 157 1.059429 6 N py
12 -1.001306 1 C py 11 -0.945070 1 C px
Vector 158 Occ=0.000000D+00 E= 3.304308D+00
MO Center= -1.6D-01, 5.1D-01, -5.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.437315 5 O s 184 2.201539 7 N s
99 -1.627458 4 C py 72 -1.468959 3 N s
156 1.391150 6 N px 155 -1.321825 6 N s
107 -1.273992 4 C dxz 225 -1.276548 10 H s
68 -1.132844 3 N s 11 -1.037398 1 C px
Vector 159 Occ=0.000000D+00 E= 3.373661D+00
MO Center= -2.6D-01, 3.6D-02, -4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.811208 1 C s 97 -2.280179 4 C s
157 1.898175 6 N py 72 -1.848559 3 N s
126 1.827962 5 O s 68 -1.727404 3 N s
225 -1.597633 10 H s 39 -1.586223 2 O s
12 1.505000 1 C py 69 -1.434279 3 N px
Vector 160 Occ=0.000000D+00 E= 3.395498D+00
MO Center= -3.1D-01, -8.4D-02, -4.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.527263 7 N s 155 -5.010712 6 N s
97 4.889588 4 C s 68 -4.849254 3 N s
99 -4.842389 4 C py 11 -3.097565 1 C px
126 2.547028 5 O s 10 -2.416392 1 C s
69 -2.162660 3 N px 130 1.892619 5 O s
Vector 161 Occ=0.000000D+00 E= 3.425497D+00
MO Center= -2.0D-01, 2.1D-01, -2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.326195 6 N s 10 -1.958603 1 C s
68 1.931894 3 N s 97 -1.776037 4 C s
25 1.568730 1 C dxy 12 -1.108844 1 C py
109 1.108105 4 C dyz 112 1.112247 4 C dxy
39 -1.067102 2 O s 72 1.029478 3 N s
Vector 162 Occ=0.000000D+00 E= 3.435170D+00
MO Center= -1.3D-01, 1.9D-02, -2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.603509 1 C s 97 3.239560 4 C s
184 -3.145384 7 N s 126 -2.960436 5 O s
68 -2.829762 3 N s 39 2.413567 2 O s
159 -1.840512 6 N s 12 1.799554 1 C py
114 1.708912 4 C dyy 101 1.357145 4 C s
Vector 163 Occ=0.000000D+00 E= 3.467739D+00
MO Center= -1.7D-01, 3.6D-01, -5.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.237335 6 N s 126 -2.208394 5 O s
184 -1.980247 7 N s 98 -1.858791 4 C px
156 -1.843905 6 N px 97 -1.827920 4 C s
99 1.693096 4 C py 112 1.698927 4 C dxy
28 1.140642 1 C dyz 114 1.123223 4 C dyy
Vector 164 Occ=0.000000D+00 E= 3.529538D+00
MO Center= -2.1D-01, 4.3D-01, -5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.349495 3 N s 69 2.939930 3 N px
112 -2.948153 4 C dxy 97 -2.925321 4 C s
99 2.670953 4 C py 72 2.223354 3 N s
98 2.047045 4 C px 94 1.884796 4 C px
27 -1.672256 1 C dyy 70 1.548428 3 N py
Vector 165 Occ=0.000000D+00 E= 3.576220D+00
MO Center= 3.2D-02, -9.3D-03, 9.1D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.228392 1 C s 72 -3.396706 3 N s
69 -2.987647 3 N px 155 -2.769951 6 N s
68 -2.615122 3 N s 215 -2.537130 9 H s
159 2.497582 6 N s 70 2.291589 3 N py
126 1.945206 5 O s 225 1.914033 10 H s
Vector 166 Occ=0.000000D+00 E= 3.593620D+00
MO Center= -2.3D-01, 1.1D-01, -1.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.125118 4 C s 155 -3.285027 6 N s
10 -3.004616 1 C s 99 -2.621858 4 C py
39 -2.451623 2 O s 70 -2.420248 3 N py
72 -2.302519 3 N s 215 -2.271166 9 H s
188 2.124964 7 N s 126 2.009761 5 O s
Vector 167 Occ=0.000000D+00 E= 3.655813D+00
MO Center= 1.6D-01, -1.9D-01, 3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.901070 2 O s 184 -3.764297 7 N s
155 2.479915 6 N s 11 2.029879 1 C px
10 -1.895010 1 C s 185 1.862306 7 N px
7 1.815289 1 C px 25 -1.585999 1 C dxy
126 -1.555350 5 O s 41 1.426675 2 O py
Vector 168 Occ=0.000000D+00 E= 3.688392D+00
MO Center= -2.2D-01, -7.9D-02, -2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.198285 1 C s 184 -4.189528 7 N s
126 -4.113464 5 O s 188 -3.612399 7 N s
159 3.492055 6 N s 215 -2.743652 9 H s
155 2.182428 6 N s 14 2.085170 1 C s
95 2.087922 4 C py 12 2.067159 1 C py
Vector 169 Occ=0.000000D+00 E= 3.699975D+00
MO Center= 5.8D-02, -4.5D-02, -3.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.799394 7 N s 39 3.692255 2 O s
155 2.451888 6 N s 8 1.761327 1 C py
11 1.697757 1 C px 25 -1.670500 1 C dxy
156 -1.627137 6 N px 185 1.621749 7 N px
97 -1.605302 4 C s 159 1.406305 6 N s
Vector 170 Occ=0.000000D+00 E= 3.782626D+00
MO Center= -3.6D-01, 2.4D-01, -6.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.374817 3 N s 99 2.013950 4 C py
126 -2.022916 5 O s 97 -1.837377 4 C s
10 -1.744314 1 C s 69 1.649611 3 N px
155 1.263552 6 N s 72 1.181290 3 N s
12 -1.094605 1 C py 95 1.036017 4 C py
Vector 171 Occ=0.000000D+00 E= 3.791042D+00
MO Center= -4.0D-01, -2.1D+00, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.996248 6 N s 188 -2.329923 7 N s
10 2.286981 1 C s 12 1.957907 1 C py
39 1.641544 2 O s 190 -1.479068 7 N py
25 -1.413066 1 C dxy 16 1.298219 1 C py
68 -1.220912 3 N s 184 -1.119138 7 N s
Vector 172 Occ=0.000000D+00 E= 3.837470D+00
MO Center= -6.0D-02, 5.2D-02, -1.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.396307 3 N s 97 -4.978810 4 C s
99 4.667235 4 C py 155 4.300503 6 N s
69 4.122927 3 N px 126 -3.838403 5 O s
10 -3.502327 1 C s 72 3.394266 3 N s
156 -2.275720 6 N px 12 -1.976758 1 C py
Vector 173 Occ=0.000000D+00 E= 3.910693D+00
MO Center= 4.5D-01, 4.3D-01, 2.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.605218 7 N s 97 2.838165 4 C s
188 2.331771 7 N s 39 -2.262132 2 O s
10 -2.109577 1 C s 12 -1.866935 1 C py
111 -1.812733 4 C dxx 226 -1.762851 10 H s
93 -1.671253 4 C s 112 -1.527388 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.971267D+00
MO Center= 1.0D+00, -8.3D-02, 1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.807286 4 C s 184 1.573669 7 N s
99 -1.361804 4 C py 68 -1.309384 3 N s
155 -1.250917 6 N s 156 1.200354 6 N px
159 -1.205321 6 N s 126 1.187711 5 O s
183 -1.144000 7 N pz 157 1.120017 6 N py
Vector 175 Occ=0.000000D+00 E= 4.010928D+00
MO Center= -4.9D-01, -1.8D+00, 2.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.719811 3 N s 184 -2.914515 7 N s
155 2.476478 6 N s 99 1.946909 4 C py
12 -1.859652 1 C py 11 1.739665 1 C px
69 1.455308 3 N px 97 -1.293426 4 C s
188 -1.184037 7 N s 126 -1.113544 5 O s
Vector 176 Occ=0.000000D+00 E= 4.058888D+00
MO Center= -6.9D-01, -1.0D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.231616 3 N s 39 -1.467551 2 O s
12 -1.172536 1 C py 70 -1.166059 3 N py
216 1.084690 9 H s 67 1.028636 3 N pz
69 0.990071 3 N px 71 -0.988196 3 N pz
73 0.978260 3 N px 226 -0.890303 10 H s
Vector 177 Occ=0.000000D+00 E= 4.067092D+00
MO Center= -2.3D-01, -1.3D-01, 2.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.212471 1 C dxy 216 1.522074 9 H s
39 -1.266488 2 O s 73 1.145478 3 N px
10 1.093076 1 C s 226 -1.073175 10 H s
8 -0.848744 1 C py 215 -0.844713 9 H s
82 0.801923 3 N dxx 114 -0.799916 4 C dyy
Vector 178 Occ=0.000000D+00 E= 4.097919D+00
MO Center= 6.4D-01, 5.6D-02, 7.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.328710 3 N s 155 2.147520 6 N s
99 1.867491 4 C py 156 -1.775535 6 N px
126 -1.703243 5 O s 98 -1.535904 4 C px
12 -1.508459 1 C py 97 -1.341534 4 C s
158 -1.190255 6 N pz 159 1.181067 6 N s
Vector 179 Occ=0.000000D+00 E= 4.122601D+00
MO Center= 5.3D-01, 4.1D-01, 1.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.546902 6 N py 25 2.077968 1 C dxy
184 2.046719 7 N s 39 -2.017178 2 O s
70 -2.009534 3 N py 98 -1.992957 4 C px
12 -1.798153 1 C py 159 1.677613 6 N s
186 1.386715 7 N py 27 1.158763 1 C dyy
Vector 180 Occ=0.000000D+00 E= 4.183180D+00
MO Center= -4.6D-01, -1.1D+00, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.766654 7 N s 72 -2.179053 3 N s
25 -1.997516 1 C dxy 159 -1.879740 6 N s
126 1.865994 5 O s 97 1.730647 4 C s
99 -1.660563 4 C py 27 -1.372927 1 C dyy
111 -1.311246 4 C dxx 206 1.310082 8 H s
Vector 181 Occ=0.000000D+00 E= 4.209534D+00
MO Center= 4.4D-01, -1.9D-01, 9.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.974470 6 N s 68 4.935398 3 N s
99 3.224596 4 C py 69 2.996253 3 N px
156 -2.599579 6 N px 114 -2.462256 4 C dyy
95 1.907116 4 C py 93 -1.723831 4 C s
97 -1.605242 4 C s 12 -1.579118 1 C py
Vector 182 Occ=0.000000D+00 E= 4.271798D+00
MO Center= -9.2D-01, -3.9D-01, -5.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.778585 3 N py 10 2.099527 1 C s
11 -2.073960 1 C px 39 -1.972076 2 O s
83 1.497242 3 N dxy 157 -1.351749 6 N py
98 1.236673 4 C px 74 1.176354 3 N py
72 -1.120558 3 N s 27 1.082549 1 C dyy
Vector 183 Occ=0.000000D+00 E= 4.327155D+00
MO Center= 4.3D-01, 5.7D-01, 6.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.795010 4 C s 68 -5.102862 3 N s
69 -3.785722 3 N px 156 3.033586 6 N px
99 -2.811974 4 C py 155 -2.742610 6 N s
114 2.628021 4 C dyy 10 2.330470 1 C s
12 1.813184 1 C py 216 -1.670326 9 H s
Vector 184 Occ=0.000000D+00 E= 4.868474D+00
MO Center= 1.2D-01, -1.0D-01, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.311002 3 N dyz 196 0.930241 7 N dyz
86 -0.876180 3 N dyz 167 0.867425 6 N dyz
202 -0.775308 7 N dyz 173 -0.765469 6 N dyz
194 0.739192 7 N dxz 200 -0.521478 7 N dxz
184 -0.506216 7 N s 11 0.398017 1 C px
Vector 185 Occ=0.000000D+00 E= 4.904190D+00
MO Center= 7.9D-01, -2.7D-01, 1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.058552 7 N s 6 -2.694841 1 C s
24 -2.129819 1 C dxx 27 -1.728783 1 C dyy
185 -1.632704 7 N px 181 -1.610735 7 N px
7 -1.464409 1 C px 198 1.388127 7 N dxx
11 -1.248775 1 C px 10 1.153467 1 C s
Vector 186 Occ=0.000000D+00 E= 4.910447D+00
MO Center= 9.1D-01, -1.7D-01, 9.0D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.120845 1 C s 184 -2.081970 7 N s
24 1.647830 1 C dxx 185 1.407207 7 N px
27 1.344780 1 C dyy 181 1.242826 7 N px
198 -1.152931 7 N dxx 68 1.088647 3 N s
7 1.075135 1 C px 10 -1.079271 1 C s
Vector 187 Occ=0.000000D+00 E= 4.952343D+00
MO Center= 6.4D-01, -6.3D-01, 8.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.614961 7 N dyz 202 -1.239272 7 N dyz
194 -0.835394 7 N dxz 80 -0.715478 3 N dyz
86 0.634407 3 N dyz 200 0.616197 7 N dxz
28 0.559133 1 C dyz 187 -0.474652 7 N pz
158 0.455384 6 N pz 173 -0.382462 6 N dyz
Vector 188 Occ=0.000000D+00 E= 4.979208D+00
MO Center= -2.2D-02, -1.1D-01, -3.8D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.858285 1 C s 184 -3.427572 7 N s
97 -2.733463 4 C s 155 2.409841 6 N s
93 1.653663 4 C s 66 -1.404668 3 N py
186 -1.352406 7 N py 95 -1.310538 4 C py
157 -1.239019 6 N py 83 -1.164103 3 N dxy
Vector 189 Occ=0.000000D+00 E= 5.000573D+00
MO Center= 3.7D-01, 3.5D-01, 2.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.310907 6 N dyz 184 1.223838 7 N s
155 -1.134649 6 N s 173 -1.039207 6 N dyz
97 1.025505 4 C s 80 -0.896622 3 N dyz
159 0.884800 6 N s 86 0.837354 3 N dyz
68 -0.726578 3 N s 157 0.712132 6 N py
Vector 190 Occ=0.000000D+00 E= 5.036063D+00
MO Center= -6.2D-01, 2.4D-02, -8.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.483669 3 N dxz 84 -1.365345 3 N dxz
188 0.929018 7 N s 159 -0.785268 6 N s
80 -0.753396 3 N dyz 86 0.700928 3 N dyz
28 0.667452 1 C dyz 39 -0.647183 2 O s
155 0.559415 6 N s 115 -0.516961 4 C dyz
Vector 191 Occ=0.000000D+00 E= 5.079132D+00
MO Center= 5.2D-01, 8.0D-02, 5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.224952 6 N dxz 171 -1.143107 6 N dxz
200 1.044788 7 N dxz 194 -1.020579 7 N dxz
68 0.828520 3 N s 78 0.767780 3 N dxz
159 0.770526 6 N s 188 -0.771585 7 N s
157 0.766624 6 N py 26 0.754506 1 C dxz
Vector 192 Occ=0.000000D+00 E= 5.097498D+00
MO Center= 1.9D-01, 4.4D-01, 1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.158583 3 N s 184 3.069724 7 N s
188 -2.235549 7 N s 97 -2.102321 4 C s
157 2.109848 6 N py 159 2.061274 6 N s
186 1.682519 7 N py 155 -1.506282 6 N s
126 1.398255 5 O s 10 -1.382824 1 C s
Vector 193 Occ=0.000000D+00 E= 5.120465D+00
MO Center= -5.5D-01, -1.3D+00, -1.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.949102 3 N s 97 -2.164159 4 C s
155 1.682381 6 N s 10 -1.504491 1 C s
12 -1.212365 1 C py 184 1.018213 7 N s
38 -1.010024 2 O pz 34 0.818999 2 O pz
84 0.703979 3 N dxz 69 0.667519 3 N px
Vector 194 Occ=0.000000D+00 E= 5.130554D+00
MO Center= -1.7D-01, 6.7D-02, -2.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.152665 7 N s 10 -2.376273 1 C s
215 -1.823166 9 H s 65 -1.428583 3 N px
93 1.120980 4 C s 97 -1.008759 4 C s
25 -0.993430 1 C dxy 69 -0.950862 3 N px
82 0.955476 3 N dxx 185 -0.952687 7 N px
Vector 195 Occ=0.000000D+00 E= 5.148653D+00
MO Center= 5.6D-01, 4.6D-01, 5.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.457908 3 N s 155 -2.650445 6 N s
170 2.093717 6 N dxy 157 -1.772283 6 N py
98 1.759709 4 C px 14 1.458182 1 C s
101 -1.443286 4 C s 126 -1.426919 5 O s
156 1.323684 6 N px 93 1.257206 4 C s
Vector 196 Occ=0.000000D+00 E= 5.205818D+00
MO Center= -2.9D-01, 2.1D+00, -9.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.456902 5 O pz 121 -1.178891 5 O pz
68 -1.018588 3 N s 129 -0.859380 5 O pz
97 0.714423 4 C s 184 -0.673757 7 N s
133 0.501627 5 O pz 171 0.499323 6 N dxz
104 -0.470289 4 C pz 165 -0.404320 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.242809D+00
MO Center= 9.3D-02, -4.4D-03, 1.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.193719 7 N s 83 -2.145654 3 N dxy
170 -2.023314 6 N dxy 12 -1.974701 1 C py
126 1.960846 5 O s 99 -1.843538 4 C py
199 -1.781449 7 N dxy 155 -1.730695 6 N s
185 -1.608748 7 N px 11 -1.502355 1 C px
Vector 198 Occ=0.000000D+00 E= 5.276398D+00
MO Center= 7.0D-01, -1.3D-01, 7.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.317224 6 N s 184 -5.464037 7 N s
186 -2.581330 7 N py 159 -2.556111 6 N s
39 1.933824 2 O s 12 1.829240 1 C py
188 1.778996 7 N s 199 1.397944 7 N dxy
99 1.329040 4 C py 190 1.310739 7 N py
Vector 199 Occ=0.000000D+00 E= 5.313243D+00
MO Center= -6.0D-01, -2.6D-01, -6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.078270 6 N s 188 -3.087261 7 N s
101 -2.696932 4 C s 68 -2.651235 3 N s
83 -2.598337 3 N dxy 97 -2.174446 4 C s
14 2.131996 1 C s 93 1.936855 4 C s
11 1.635400 1 C px 185 1.492738 7 N px
Vector 200 Occ=0.000000D+00 E= 5.338859D+00
MO Center= 6.1D-01, 1.9D-01, 6.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.173289 7 N s 99 2.125274 4 C py
155 2.064865 6 N s 126 -1.558481 5 O s
156 -1.205853 6 N px 157 -1.186131 6 N py
186 -1.128101 7 N py 130 -1.096548 5 O s
85 -1.019464 3 N dyy 172 -0.999510 6 N dyy
Vector 201 Occ=0.000000D+00 E= 5.394213D+00
MO Center= -2.7D-01, 1.1D+00, -7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.350086 1 C s 188 -2.181710 7 N s
159 1.646057 6 N s 14 1.475104 1 C s
184 -1.311854 7 N s 11 1.238052 1 C px
216 -1.196943 9 H s 98 -1.152735 4 C px
6 -1.146226 1 C s 70 -1.148424 3 N py
Vector 202 Occ=0.000000D+00 E= 5.593796D+00
MO Center= 8.3D-01, -3.7D-01, 1.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.215394 7 N s 155 -3.631194 6 N s
159 3.014706 6 N s 25 2.666967 1 C dxy
188 -2.674960 7 N s 101 -1.886521 4 C s
180 -1.828214 7 N s 97 -1.756126 4 C s
225 1.729022 10 H s 199 1.517613 7 N dxy
Vector 203 Occ=0.000000D+00 E= 5.746478D+00
MO Center= -6.6D-02, 5.9D-02, -8.9D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.648269 7 N s 215 2.318289 9 H s
72 2.213723 3 N s 159 -2.097844 6 N s
112 -2.046860 4 C dxy 65 1.687237 3 N px
152 1.507684 6 N px 225 -1.473551 10 H s
10 -1.393127 1 C s 69 1.321979 3 N px
Vector 204 Occ=0.000000D+00 E= 5.790370D+00
MO Center= 2.0D-01, 1.9D-01, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 1.877823 4 C dxy 159 1.796994 6 N s
170 -1.580686 6 N dxy 184 -1.582596 7 N s
83 -1.407938 3 N dxy 98 -1.350341 4 C px
114 1.297301 4 C dyy 94 -1.270085 4 C px
156 -1.224544 6 N px 25 1.174813 1 C dxy
Vector 205 Occ=0.000000D+00 E= 5.795694D+00
MO Center= -1.2D-01, -7.2D-01, 4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.938590 7 N s 97 1.912831 4 C s
12 1.868719 1 C py 68 -1.646066 3 N s
112 1.593169 4 C dxy 69 -1.503845 3 N px
10 1.421585 1 C s 215 -1.187836 9 H s
152 -1.146502 6 N px 72 -1.094732 3 N s
Vector 206 Occ=0.000000D+00 E= 5.962291D+00
MO Center= -1.8D-01, -6.9D-01, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.232962 6 N s 27 -2.060364 1 C dyy
68 1.859408 3 N s 7 1.631498 1 C px
11 1.548684 1 C px 188 -1.440062 7 N s
112 1.422075 4 C dxy 184 -1.341937 7 N s
69 1.294511 3 N px 72 1.280822 3 N s
Vector 207 Occ=0.000000D+00 E= 6.028675D+00
MO Center= -1.1D-01, 2.9D-01, -1.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.849664 9 H s 68 -3.412172 3 N s
225 -3.108589 10 H s 155 2.644278 6 N s
82 -2.377818 3 N dxx 170 2.015282 6 N dxy
72 1.980694 3 N s 69 1.890231 3 N px
159 -1.895301 6 N s 184 1.756654 7 N s
Vector 208 Occ=0.000000D+00 E= 6.270871D+00
MO Center= -5.4D-01, -1.4D+00, 5.0D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.204782 1 C dxy 37 -1.953013 2 O py
27 1.636141 1 C dyy 8 -1.540286 1 C py
155 -1.541439 6 N s 68 -1.278042 3 N s
7 -1.269367 1 C px 93 1.222233 4 C s
114 1.117543 4 C dyy 33 1.102040 2 O py
Vector 209 Occ=0.000000D+00 E= 6.567624D+00
MO Center= -3.1D-01, 1.7D+00, -9.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.311480 4 C dyy 95 2.815143 4 C py
124 2.341772 5 O py 93 1.874318 4 C s
143 -1.653940 5 O dyy 25 -1.595429 1 C dxy
155 -1.549281 6 N s 112 -1.506577 4 C dxy
126 -1.360980 5 O s 128 1.334558 5 O py
Vector 210 Occ=0.000000D+00 E= 6.844843D+00
MO Center= -3.5D-01, 2.4D+00, -1.1D-01, r^2= 4.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.872699 5 O dxz 142 -0.975950 5 O dxz
113 0.496179 4 C dxz 138 0.388255 5 O dyz
86 0.220974 3 N dyz 139 0.218242 5 O dzz
134 -0.217116 5 O dxx 144 -0.204330 5 O dyz
173 -0.174717 6 N dyz 158 -0.143929 6 N pz
Vector 211 Occ=0.000000D+00 E= 6.903178D+00
MO Center= -5.7D-01, 4.4D-01, -7.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.974731 4 C dyy 126 -0.707170 5 O s
134 -0.701502 5 O dxx 25 -0.696826 1 C dxy
139 0.690599 5 O dzz 95 0.617030 4 C py
52 -0.611048 2 O dzz 48 -0.568454 2 O dxy
39 0.549318 2 O s 188 -0.536523 7 N s
Vector 212 Occ=0.000000D+00 E= 6.908935D+00
MO Center= -6.3D-01, -2.2D-01, -6.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 0.930375 1 C dxy 114 0.753964 4 C dyy
68 -0.686468 3 N s 11 -0.682707 1 C px
52 0.673734 2 O dzz 85 0.618708 3 N dyy
134 -0.618673 5 O dxx 184 0.618065 7 N s
112 -0.608789 4 C dxy 47 -0.598783 2 O dxx
Vector 213 Occ=0.000000D+00 E= 6.961321D+00
MO Center= -8.5D-01, -2.1D+00, -2.3D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.516709 2 O dyz 49 1.176888 2 O dxz
57 -1.034012 2 O dyz 55 -0.828674 2 O dxz
68 -0.816798 3 N s 28 -0.612194 1 C dyz
184 0.518690 7 N s 42 -0.459658 2 O pz
48 -0.438849 2 O dxy 39 -0.410731 2 O s
Vector 214 Occ=0.000000D+00 E= 7.089299D+00
MO Center= -3.6D-01, 2.4D+00, -9.5D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.953647 5 O dyz 144 -1.450259 5 O dyz
115 -1.070891 4 C dyz 129 0.528745 5 O pz
114 0.443575 4 C dyy 184 0.415209 7 N s
136 -0.398901 5 O dxz 155 -0.307619 6 N s
84 -0.296718 3 N dxz 142 0.297028 5 O dxz
Vector 215 Occ=0.000000D+00 E= 7.146783D+00
MO Center= -8.5D-01, -2.1D+00, -2.2D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.331508 2 O s 27 -1.646823 1 C dyy
40 1.613441 2 O px 205 -1.471860 8 H s
49 -1.338187 2 O dxz 184 1.238871 7 N s
55 1.041791 2 O dxz 25 0.983733 1 C dxy
6 -0.906502 1 C s 54 0.724428 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.287009D+00
MO Center= -7.1D-01, -9.2D-01, -4.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.068380 2 O s 126 2.252184 5 O s
159 -1.612448 6 N s 24 -1.558328 1 C dxx
41 1.489654 2 O py 6 -1.380399 1 C s
12 1.163924 1 C py 25 -1.161523 1 C dxy
128 -1.122603 5 O py 111 -1.069644 4 C dxx
Vector 217 Occ=0.000000D+00 E= 7.302163D+00
MO Center= -3.5D-01, 2.4D+00, -1.0D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.629398 4 C dxy 135 -1.825473 5 O dxy
141 1.717836 5 O dxy 127 -0.974819 5 O px
184 -0.971364 7 N s 159 0.848401 6 N s
151 0.654009 6 N s 39 -0.632267 2 O s
64 -0.591571 3 N s 72 -0.576713 3 N s
Vector 218 Occ=0.000000D+00 E= 7.357607D+00
MO Center= -5.4D-01, 6.2D-01, -6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.838404 5 O s 39 -4.445345 2 O s
114 -2.785116 4 C dyy 128 -2.600562 5 O py
99 -2.545751 4 C py 12 -2.186000 1 C py
184 1.817877 7 N s 93 -1.546061 4 C s
111 -1.350856 4 C dxx 205 1.274717 8 H s
Vector 219 Occ=0.000000D+00 E= 7.426396D+00
MO Center= -8.2D-01, -1.6D+00, -3.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.228211 5 O s 39 -2.565928 2 O s
41 -2.497385 2 O py 188 2.241587 7 N s
101 2.068408 4 C s 12 -2.042832 1 C py
11 -1.944961 1 C px 27 1.898014 1 C dyy
54 -1.896340 2 O dxy 14 -1.867991 1 C s
Vector 220 Occ=0.000000D+00 E= 8.787636D+00
MO Center= -2.5D-01, -7.7D-01, -7.5D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.133524 1 C s 6 5.519527 1 C s
97 3.780586 4 C s 18 -3.061667 1 C dxx
23 -3.056089 1 C dzz 21 -3.021916 1 C dyy
24 -2.952504 1 C dxx 27 -2.908536 1 C dyy
29 -2.873500 1 C dzz 93 1.890058 4 C s
Vector 221 Occ=0.000000D+00 E= 8.860474D+00
MO Center= -1.3D-01, 1.1D+00, -7.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.819554 4 C s 93 5.450778 4 C s
159 -3.588539 6 N s 114 -3.169737 4 C dyy
188 3.115654 7 N s 108 -3.029594 4 C dyy
110 -3.001989 4 C dzz 105 -2.974656 4 C dxx
116 -2.805466 4 C dzz 111 -2.764127 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272595D+01
MO Center= 1.0D+00, -2.4D-01, 1.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.162632 7 N s 155 -5.828082 6 N s
180 4.961230 7 N s 188 -4.946487 7 N s
159 4.387444 6 N s 151 -3.831090 6 N s
14 2.753726 1 C s 197 -2.518972 7 N dzz
192 -2.504766 7 N dxx 195 -2.445818 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281264D+01
MO Center= -9.7D-01, 1.6D-01, -1.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.612044 3 N s 64 6.457019 3 N s
81 -3.282704 3 N dzz 79 -3.237360 3 N dyy
76 -3.208095 3 N dxx 82 -3.047597 3 N dxx
85 -2.941155 3 N dyy 87 -2.807181 3 N dzz
60 -1.888029 3 N s 72 -1.884661 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288220D+01
MO Center= 1.0D+00, 3.0D-02, 1.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.267903 6 N s 155 5.267622 6 N s
180 4.584529 7 N s 184 4.024252 7 N s
166 -2.563887 6 N dyy 168 -2.522403 6 N dzz
163 -2.479793 6 N dxx 172 -2.191036 6 N dyy
169 -2.116987 6 N dxx 195 -2.124766 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767371D+01
MO Center= -8.0D-01, -1.5D+00, -4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.062657 2 O s 39 6.070981 2 O s
47 -3.068847 2 O dxx 122 3.083040 5 O s
50 -3.061364 2 O dyy 52 -3.067277 2 O dzz
56 -2.593451 2 O dyy 53 -2.572022 2 O dxx
58 -2.576793 2 O dzz 43 -2.474517 2 O s
Vector 226 Occ=0.000000D+00 E= 1.775966D+01
MO Center= -4.4D-01, 1.7D+00, -9.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.579276 5 O s 122 6.864281 5 O s
39 -3.363610 2 O s 137 -3.077231 5 O dyy
134 -3.057059 5 O dxx 139 -3.063582 5 O dzz
35 -2.903715 2 O s 99 -2.742147 4 C py
140 -2.708428 5 O dxx 145 -2.695540 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.577282D+01
MO Center= -1.1D-01, 1.1D+00, -7.5D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.191753 4 C s 93 5.105147 4 C s
89 -4.489854 4 C s 159 -3.995744 6 N s
111 -3.324396 4 C dxx 116 -3.315372 4 C dzz
188 3.252600 7 N s 114 -3.206240 4 C dyy
110 -2.829624 4 C dzz 105 -2.735868 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587622D+01
MO Center= -2.5D-01, -8.8D-01, 3.7D-03, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.706655 1 C s 6 5.244141 1 C s
2 -4.503758 1 C s 97 3.811575 4 C s
29 -3.322667 1 C dzz 27 -3.216584 1 C dyy
24 -3.133542 1 C dxx 23 -2.841222 1 C dzz
188 -2.821888 7 N s 18 -2.720293 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.027053D+01
MO Center= 6.8D-01, -3.5D-01, 8.3D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.010537 7 N s 180 4.217233 7 N s
188 -3.531020 7 N s 176 -3.510904 7 N s
68 3.351639 3 N s 155 2.998413 6 N s
151 2.573541 6 N s 201 -2.184186 7 N dyy
203 -2.125679 7 N dzz 175 2.089373 7 N s
Vector 230 Occ=0.000000D+00 E= 5.117157D+01
MO Center= 8.0D-01, 4.2D-02, 9.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.236950 6 N s 184 -6.858603 7 N s
188 5.278736 7 N s 159 -4.958589 6 N s
68 3.638618 3 N s 147 -3.275546 6 N s
151 3.232060 6 N s 101 2.797260 4 C s
14 -2.776963 1 C s 180 -2.785670 7 N s
Vector 231 Occ=0.000000D+00 E= 5.132663D+01
MO Center= -4.1D-01, 2.6D-01, -6.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.023342 3 N s 155 -4.243200 6 N s
64 4.125516 3 N s 60 -3.846656 3 N s
159 3.559725 6 N s 82 -2.931156 3 N dxx
72 -2.728680 3 N s 85 -2.712560 3 N dyy
87 -2.534313 3 N dzz 151 -2.517925 6 N s
Vector 232 Occ=0.000000D+00 E= 6.702850D+01
MO Center= -5.0D-01, 1.2D+00, -8.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.236546 5 O s 122 4.376193 5 O s
118 -3.710136 5 O s 39 2.900014 2 O s
35 2.772616 2 O s 117 2.323107 5 O s
31 -2.248570 2 O s 140 -2.181755 5 O dxx
145 -2.176642 5 O dzz 143 -2.122852 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.737762D+01
MO Center= -7.4D-01, -9.5D-01, -5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.246565 2 O s 126 -4.790131 5 O s
35 4.400925 2 O s 31 -3.740602 2 O s
184 -2.959030 7 N s 122 -2.507255 5 O s
30 2.329779 2 O s 43 -2.330066 2 O s
118 2.259594 5 O s 53 -2.236521 2 O dxx
center of mass
--------------
x = -0.17699493 y = 0.09784688 z = -0.02021448
moments of inertia (a.u.)
------------------
807.073810722932 -60.282031400221 -24.198811381426
-60.282031400221 237.973242636604 24.278875654163
-24.198811381426 24.278875654163 1035.881580856447
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.097704 4.600255 4.600255 -9.298215
1 0 1 0 -1.313867 -2.436065 -2.436065 3.558264
1 0 0 1 0.251181 0.466586 0.466586 -0.681992
2 2 0 0 -25.626827 -78.946897 -78.946897 132.266968
2 1 1 0 2.898650 -15.474849 -15.474849 33.848348
2 1 0 1 0.188881 -6.577235 -6.577235 13.343350
2 0 2 0 -33.948909 -225.799586 -225.799586 417.650263
2 0 1 1 -1.775677 6.491164 6.491164 -14.758006
2 0 0 2 -29.536125 -16.255328 -16.255328 2.974530
Line search:
step= 1.00 grad=-2.0D-03 hess= 1.5D-03 energy= -392.705519 mode=downhill
new step= 0.70 predicted energy= -392.705653
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 C 6.0000 -0.26579169 -0.99943724 0.00994543
2 O 8.0000 -0.86273361 -2.17575663 -0.02949192
3 N 7.0000 -0.99309392 0.16394286 -0.12750444
4 C 6.0000 -0.10673484 1.24625300 -0.07859793
5 O 8.0000 -0.35434946 2.43853225 -0.10508518
6 N 7.0000 1.08023855 0.59588649 0.11376929
7 N 7.0000 0.98194154 -0.79115790 0.12311417
8 H 1.0000 -0.37723651 -2.78198685 0.53265149
9 H 1.0000 -1.97828531 0.25232741 -0.28786676
10 H 1.0000 1.97505118 1.05164475 0.11671466
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.5756775838
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-9.2004922709 3.5636166549 -0.6829078885
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1396.1
Time prior to 1st pass: 1396.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7054334389 -6.95D+02 2.02D-04 1.14D-03 1403.5
d= 0,ls=0.0,diis 2 -392.7055779662 -1.45D-04 3.68D-05 6.20D-05 1410.8
d= 0,ls=0.0,diis 3 -392.7055810836 -3.12D-06 1.60D-05 5.96D-05 1418.2
d= 0,ls=0.0,diis 4 -392.7055862502 -5.17D-06 4.74D-06 1.90D-06 1425.6
d= 0,ls=0.0,diis 5 -392.7055864272 -1.77D-07 1.91D-06 4.67D-07 1432.9
Total DFT energy = -392.705586427246
One electron energy = -1134.243484195004
Coulomb energy = 488.786535407966
Exchange-Corr. energy = -49.824315224054
Nuclear repulsion energy = 302.575677583845
Numeric. integr. density = 51.999987782140
Total iterative time = 36.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970333D+01
MO Center= -8.6D-01, -2.2D+00, -2.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553993 2 O s 31 0.464380 2 O s
39 0.025453 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960229D+01
MO Center= -3.5D-01, 2.4D+00, -1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553999 5 O s 118 0.464473 5 O s
126 0.028672 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482453D+01
MO Center= 1.1D+00, 6.0D-01, 1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560330 6 N s 147 0.458883 6 N s
155 0.039000 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481918D+01
MO Center= -9.9D-01, 1.6D-01, -1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560314 3 N s 60 0.458902 3 N s
68 0.037333 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479433D+01
MO Center= 9.8D-01, -7.9D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560340 7 N s 176 0.458840 7 N s
184 0.041502 7 N s 188 -0.028564 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069471D+01
MO Center= -2.7D-01, -1.0D+00, 9.9D-03, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566466 1 C s 2 0.453239 1 C s
10 0.069297 1 C s 6 0.028031 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069150D+01
MO Center= -1.1D-01, 1.2D+00, -7.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566518 4 C s 89 0.453275 4 C s
97 0.068041 4 C s 93 0.026816 4 C s
Vector 8 Occ=2.000000D+00 E=-1.264748D+00
MO Center= -4.6D-01, -1.5D+00, 3.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.417223 2 O s 39 0.259376 2 O s
6 0.210682 1 C s 31 -0.142779 2 O s
64 0.139811 3 N s 180 0.140306 7 N s
151 0.117162 6 N s 10 0.099332 1 C s
30 -0.091929 2 O s 2 -0.088934 1 C s
Vector 9 Occ=2.000000D+00 E=-1.208926D+00
MO Center= -4.3D-02, 1.2D-01, 4.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.257464 2 O s 151 -0.246746 6 N s
93 -0.207280 4 C s 122 -0.202710 5 O s
39 0.187167 2 O s 64 -0.176502 3 N s
126 -0.154731 5 O s 180 -0.151793 7 N s
97 -0.093158 4 C s 31 -0.087980 2 O s
Vector 10 Occ=2.000000D+00 E=-1.143190D+00
MO Center= -5.6D-02, 1.3D+00, -4.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.409177 5 O s 126 0.273515 5 O s
180 -0.195737 7 N s 151 -0.146983 6 N s
118 -0.140833 5 O s 93 0.130403 4 C s
95 0.112063 4 C py 35 0.110699 2 O s
91 0.094410 4 C py 124 -0.091492 5 O py
Vector 11 Occ=2.000000D+00 E=-1.044081D+00
MO Center= -3.5D-01, 1.3D-01, -5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.425275 3 N s 151 -0.226060 6 N s
68 0.183114 3 N s 180 -0.172989 7 N s
60 -0.145551 3 N s 155 -0.121246 6 N s
184 -0.098139 7 N s 59 -0.093755 3 N s
122 -0.081555 5 O s 147 0.079785 6 N s
Vector 12 Occ=2.000000D+00 E=-9.455234D-01
MO Center= 5.4D-01, 8.4D-03, 5.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.307246 6 N s 180 -0.290017 7 N s
6 -0.217283 1 C s 155 0.145736 6 N s
122 -0.142765 5 O s 93 0.135010 4 C s
184 -0.119736 7 N s 35 0.112794 2 O s
147 -0.103577 6 N s 181 0.100485 7 N px
Vector 13 Occ=2.000000D+00 E=-7.742067D-01
MO Center= -2.3D-01, -5.1D-01, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.200510 4 C s 37 0.186381 2 O py
66 -0.153507 3 N py 6 0.149552 1 C s
152 0.132754 6 N px 7 -0.130818 1 C px
33 0.125625 2 O py 41 0.120457 2 O py
151 0.114718 6 N s 225 0.112808 10 H s
Vector 14 Occ=2.000000D+00 E=-7.561547D-01
MO Center= -2.3D-01, -1.6D-01, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.229069 1 C s 93 0.168370 4 C s
180 -0.165115 7 N s 65 0.158952 3 N px
215 -0.145626 9 H s 152 -0.138586 6 N px
37 0.134548 2 O py 64 -0.134943 3 N s
68 -0.120397 3 N s 153 0.114877 6 N py
Vector 15 Occ=2.000000D+00 E=-6.677422D-01
MO Center= -3.5D-01, -4.3D-01, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205585 1 C py 66 -0.177210 3 N py
93 -0.157627 4 C s 182 0.137542 7 N py
4 0.133230 1 C py 37 -0.124466 2 O py
126 0.124127 5 O s 153 -0.123058 6 N py
65 0.121231 3 N px 122 0.119949 5 O s
Vector 16 Occ=2.000000D+00 E=-6.397327D-01
MO Center= -2.6D-02, -6.2D-01, 4.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 0.177623 6 N py 37 -0.159539 2 O py
38 0.135926 2 O pz 205 0.131885 8 H s
66 -0.125162 3 N py 6 0.119498 1 C s
39 -0.118536 2 O s 149 0.116577 6 N py
182 -0.117012 7 N py 181 -0.111246 7 N px
Vector 17 Occ=2.000000D+00 E=-5.959787D-01
MO Center= -1.8D-01, -3.7D-01, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.172628 1 C pz 67 0.156566 3 N pz
38 0.139468 2 O pz 154 0.136930 6 N pz
183 0.136623 7 N pz 71 0.123554 3 N pz
42 0.117222 2 O pz 96 0.116560 4 C pz
37 0.111349 2 O py 5 0.109238 1 C pz
Vector 18 Occ=2.000000D+00 E=-5.918999D-01
MO Center= 1.2D-01, 5.3D-01, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.241778 6 N px 65 0.217140 3 N px
225 0.177414 10 H s 94 -0.172732 4 C px
148 0.161764 6 N px 215 -0.152210 9 H s
61 0.144034 3 N px 156 0.131405 6 N px
224 0.123799 10 H s 69 0.115767 3 N px
Vector 19 Occ=2.000000D+00 E=-5.342262D-01
MO Center= -4.5D-01, -1.5D-01, -8.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.199592 2 O px 39 -0.182227 2 O s
124 0.176007 5 O py 126 0.173849 5 O s
38 0.165014 2 O pz 40 0.151682 2 O px
122 0.145770 5 O s 32 0.136502 2 O px
42 0.126325 2 O pz 95 -0.126950 4 C py
Vector 20 Occ=2.000000D+00 E=-5.240627D-01
MO Center= -3.1D-01, 1.1D+00, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.246913 5 O s 124 0.242223 5 O py
122 0.187597 5 O s 38 -0.179537 2 O pz
120 0.171430 5 O py 95 -0.158258 4 C py
93 -0.156359 4 C s 128 0.153102 5 O py
42 -0.148859 2 O pz 96 0.122113 4 C pz
Vector 21 Occ=2.000000D+00 E=-4.901972D-01
MO Center= -5.2D-01, -8.9D-01, -5.4D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.304143 2 O px 40 0.258209 2 O px
32 0.205643 2 O px 39 -0.129446 2 O s
38 -0.113808 2 O pz 42 -0.114332 2 O pz
9 -0.107502 1 C pz 124 -0.105290 5 O py
96 0.103097 4 C pz 125 0.102776 5 O pz
Vector 22 Occ=2.000000D+00 E=-4.308351D-01
MO Center= 2.8D-01, 2.6D-01, -1.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.215431 5 O pz 183 -0.191367 7 N pz
129 0.184110 5 O pz 187 -0.155352 7 N pz
154 -0.152596 6 N pz 121 0.144405 5 O pz
38 0.131888 2 O pz 96 0.131300 4 C pz
158 -0.129720 6 N pz 179 -0.123256 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.259891D-01
MO Center= 6.9D-01, -2.0D-01, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.232123 7 N px 180 0.223843 7 N s
184 0.208525 7 N s 185 0.189224 7 N px
177 0.163907 7 N px 182 -0.154350 7 N py
123 0.138463 5 O px 186 -0.132068 7 N py
6 -0.130481 1 C s 127 0.117351 5 O px
Vector 24 Occ=2.000000D+00 E=-3.935693D-01
MO Center= -4.6D-01, 1.3D-01, -5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.322562 3 N pz 71 0.294331 3 N pz
63 0.207630 3 N pz 154 -0.190402 6 N pz
158 -0.173963 6 N pz 38 -0.141136 2 O pz
42 -0.132258 2 O pz 125 -0.125545 5 O pz
150 -0.122191 6 N pz 129 -0.108144 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.554096D-01
MO Center= -1.4D-01, 1.7D+00, -6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.364608 5 O px 127 0.331571 5 O px
119 0.247639 5 O px 159 -0.172553 6 N s
184 -0.155398 7 N s 112 0.144006 4 C dxy
66 0.127496 3 N py 182 0.104160 7 N py
152 0.090849 6 N px 153 -0.090973 6 N py
Vector 26 Occ=2.000000D+00 E=-2.950823D-01
MO Center= 2.9D-01, 3.6D-01, 2.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -0.245277 6 N pz 154 -0.237045 6 N pz
125 0.224439 5 O pz 183 0.222057 7 N pz
187 0.216224 7 N pz 129 0.207882 5 O pz
9 0.166489 1 C pz 13 0.156693 1 C pz
150 -0.154903 6 N pz 121 0.150880 5 O pz
Vector 27 Occ=0.000000D+00 E=-1.354506D-02
MO Center= -7.9D-01, -2.4D+00, 7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.713262 8 H s 101 1.584810 4 C s
188 1.476703 7 N s 16 -1.360498 1 C py
14 -1.218141 1 C s 72 1.085240 3 N s
217 -0.893697 9 H s 103 -0.534308 4 C py
73 -0.386213 3 N px 227 -0.354131 10 H s
Vector 28 Occ=0.000000D+00 E= 6.284416D-03
MO Center= 2.0D-01, -1.5D-01, 3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.502162 10 H s 207 1.445244 8 H s
217 -1.378757 9 H s 188 1.076368 7 N s
16 0.878356 1 C py 160 0.694582 6 N px
161 0.551147 6 N py 73 -0.537651 3 N px
226 -0.517616 10 H s 72 0.454564 3 N s
Vector 29 Occ=0.000000D+00 E= 1.201586D-02
MO Center= 1.8D-01, 4.5D-01, -8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.204142 9 H s 227 -2.164984 10 H s
188 1.896696 7 N s 73 1.545615 3 N px
14 -1.509661 1 C s 160 1.513317 6 N px
159 -1.300714 6 N s 101 1.263436 4 C s
16 -0.799781 1 C py 216 0.772816 9 H s
Vector 30 Occ=0.000000D+00 E= 4.068700D-02
MO Center= -2.7D-01, -5.7D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.093804 1 C py 14 1.618529 1 C s
17 1.417252 1 C pz 72 -1.083236 3 N s
101 -1.029867 4 C s 104 0.873508 4 C pz
160 0.862681 6 N px 103 0.852640 4 C py
97 0.813740 4 C s 75 -0.699740 3 N pz
Vector 31 Occ=0.000000D+00 E= 5.021905D-02
MO Center= -5.4D-03, -2.0D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.079400 1 C s 101 5.004261 4 C s
72 -3.236421 3 N s 188 -3.111078 7 N s
10 1.861734 1 C s 97 1.720182 4 C s
217 -1.556341 9 H s 159 -1.525560 6 N s
227 -1.498209 10 H s 73 -1.395399 3 N px
Vector 32 Occ=0.000000D+00 E= 5.970517D-02
MO Center= -1.1D+00, 7.5D-01, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.078628 4 C py 15 2.714918 1 C px
101 -2.414800 4 C s 16 2.306152 1 C py
72 2.104481 3 N s 130 -2.075332 5 O s
159 2.041633 6 N s 188 -1.766216 7 N s
43 1.495624 2 O s 207 1.407884 8 H s
Vector 33 Occ=0.000000D+00 E= 6.171203D-02
MO Center= 4.3D-01, -2.3D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.110088 7 N s 15 -4.018177 1 C px
72 -2.371000 3 N s 159 -2.237169 6 N s
16 2.202152 1 C py 101 1.839643 4 C s
217 -1.737220 9 H s 130 -1.635410 5 O s
102 1.561537 4 C px 103 1.323827 4 C py
Vector 34 Occ=0.000000D+00 E= 6.609000D-02
MO Center= -8.1D-03, -6.8D-01, 5.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.993871 1 C s 72 -2.043013 3 N s
43 -1.320143 2 O s 207 -1.235985 8 H s
101 1.218398 4 C s 103 -1.144065 4 C py
10 0.986159 1 C s 206 0.887743 8 H s
188 -0.864567 7 N s 159 -0.755136 6 N s
Vector 35 Occ=0.000000D+00 E= 8.091428D-02
MO Center= -3.1D-01, 2.0D-01, 6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.015512 4 C s 14 -3.539688 1 C s
16 -3.533808 1 C py 72 2.276638 3 N s
104 1.859330 4 C pz 17 -1.543526 1 C pz
159 -1.308122 6 N s 188 1.234028 7 N s
207 -0.962271 8 H s 103 -0.888549 4 C py
Vector 36 Occ=0.000000D+00 E= 8.776693D-02
MO Center= -1.3D-01, 8.7D-01, -1.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.247468 1 C py 72 -2.142298 3 N s
14 -1.960619 1 C s 43 1.688226 2 O s
188 1.534261 7 N s 104 -1.467893 4 C pz
207 1.467595 8 H s 103 -1.458607 4 C py
130 1.289079 5 O s 161 0.820324 6 N py
Vector 37 Occ=0.000000D+00 E= 9.908916D-02
MO Center= -1.4D-01, -2.8D-01, 3.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.734074 7 N s 14 6.144871 1 C s
72 5.854593 3 N s 101 -5.865934 4 C s
159 4.922449 6 N s 103 3.807937 4 C py
207 -3.090226 8 H s 102 2.880614 4 C px
16 -2.798337 1 C py 161 -2.426461 6 N py
Vector 38 Occ=0.000000D+00 E= 1.089616D-01
MO Center= -1.9D-01, 9.4D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.941884 6 N s 14 7.506221 1 C s
102 -6.804213 4 C px 101 -6.739308 4 C s
72 -3.854194 3 N s 217 -3.281309 9 H s
227 3.145044 10 H s 15 -2.578643 1 C px
103 2.460486 4 C py 43 -2.020126 2 O s
Vector 39 Occ=0.000000D+00 E= 1.193005D-01
MO Center= 1.1D-01, -8.4D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.609370 4 C s 14 -17.125054 1 C s
188 13.672074 7 N s 16 -10.790771 1 C py
159 -10.638502 6 N s 103 -7.823588 4 C py
190 3.451574 7 N py 161 3.245180 6 N py
207 -3.224614 8 H s 43 -2.759959 2 O s
Vector 40 Occ=0.000000D+00 E= 1.347362D-01
MO Center= 9.9D-02, -1.0D-02, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.145829 4 C s 14 -4.976958 1 C s
16 -3.450266 1 C py 103 -2.078485 4 C py
73 -1.442756 3 N px 159 -1.158802 6 N s
75 1.025111 3 N pz 160 -1.017525 6 N px
162 -0.898472 6 N pz 206 -0.806859 8 H s
Vector 41 Occ=0.000000D+00 E= 1.399734D-01
MO Center= -2.6D+00, 2.2D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.419631 6 N s 14 8.143054 1 C s
73 -6.684430 3 N px 16 6.128647 1 C py
101 -6.075849 4 C s 217 -4.947086 9 H s
188 -4.872894 7 N s 72 -4.232480 3 N s
10 3.239204 1 C s 160 -3.185480 6 N px
Vector 42 Occ=0.000000D+00 E= 1.440119D-01
MO Center= 1.1D+00, 5.4D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.165369 1 C s 101 -7.201559 4 C s
188 6.189471 7 N s 159 -5.682856 6 N s
161 5.189704 6 N py 160 3.590565 6 N px
190 3.247644 7 N py 227 -2.510980 10 H s
74 2.250338 3 N py 103 2.242910 4 C py
Vector 43 Occ=0.000000D+00 E= 1.539350D-01
MO Center= 1.7D+00, 4.1D-01, 5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.107830 7 N s 101 6.955533 4 C s
159 5.827787 6 N s 160 3.928037 6 N px
190 -3.612806 7 N py 227 -3.384456 10 H s
161 -2.529024 6 N py 14 -2.483479 1 C s
73 2.426852 3 N px 10 2.308130 1 C s
Vector 44 Occ=0.000000D+00 E= 1.657014D-01
MO Center= -1.5D-01, -9.1D-01, -4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.340081 4 C s 16 -10.122219 1 C py
159 -6.930280 6 N s 14 -6.573877 1 C s
188 5.177128 7 N s 103 -4.518101 4 C py
190 3.748116 7 N py 10 3.604170 1 C s
207 -3.130510 8 H s 160 -2.865972 6 N px
Vector 45 Occ=0.000000D+00 E= 1.871733D-01
MO Center= 2.7D-01, -7.1D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.726148 4 C s 188 -3.460801 7 N s
14 -2.673839 1 C s 190 -2.638349 7 N py
159 2.430605 6 N s 103 -2.232311 4 C py
102 -1.867476 4 C px 15 -1.714159 1 C px
97 -1.720429 4 C s 16 -1.269178 1 C py
Vector 46 Occ=0.000000D+00 E= 1.888585D-01
MO Center= 4.9D-01, -5.5D-01, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.317823 4 C s 97 4.281781 4 C s
10 -3.615564 1 C s 14 -3.117199 1 C s
189 -2.595758 7 N px 159 -2.340516 6 N s
160 2.244435 6 N px 74 -2.216671 3 N py
206 -2.175265 8 H s 15 1.936352 1 C px
Vector 47 Occ=0.000000D+00 E= 2.037903D-01
MO Center= 5.3D-01, -6.6D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.979840 4 C s 72 -3.419242 3 N s
43 -2.516887 2 O s 191 2.248314 7 N pz
162 -2.186309 6 N pz 16 -1.787114 1 C py
97 1.652049 4 C s 188 1.481580 7 N s
159 -1.304854 6 N s 189 -1.287846 7 N px
Vector 48 Occ=0.000000D+00 E= 2.078610D-01
MO Center= -3.3D-01, -1.5D-01, 8.4D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.759993 4 C s 72 -10.599000 3 N s
159 -7.179529 6 N s 97 4.448658 4 C s
16 -3.473591 1 C py 103 -3.291182 4 C py
10 3.022737 1 C s 43 -1.985939 2 O s
207 -1.782492 8 H s 190 1.726554 7 N py
Vector 49 Occ=0.000000D+00 E= 2.214462D-01
MO Center= -1.5D-01, -4.8D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.123352 1 C s 16 4.539048 1 C py
72 -3.925947 3 N s 188 -3.673140 7 N s
97 2.831108 4 C s 159 -2.244796 6 N s
206 2.145318 8 H s 10 2.061429 1 C s
17 -1.951555 1 C pz 75 1.938005 3 N pz
Vector 50 Occ=0.000000D+00 E= 2.292225D-01
MO Center= -4.4D-01, -1.5D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.893530 1 C s 16 5.837820 1 C py
74 5.814851 3 N py 101 -4.737391 4 C s
15 -3.922396 1 C px 190 -3.385317 7 N py
160 3.064447 6 N px 102 2.845582 4 C px
72 -2.279699 3 N s 10 2.186935 1 C s
Vector 51 Occ=0.000000D+00 E= 2.404162D-01
MO Center= -2.5D-01, -5.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.466531 6 N s 72 -5.567660 3 N s
101 -4.342273 4 C s 190 -3.002033 7 N py
226 -2.991015 10 H s 16 2.508522 1 C py
102 -2.229065 4 C px 206 2.030146 8 H s
17 -1.945414 1 C pz 43 -1.818075 2 O s
Vector 52 Occ=0.000000D+00 E= 2.484895D-01
MO Center= -7.5D-02, -1.1D+00, -7.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.240967 6 N s 14 7.786654 1 C s
188 7.296465 7 N s 161 6.692268 6 N py
16 5.553748 1 C py 10 4.792536 1 C s
101 -4.307381 4 C s 15 3.718197 1 C px
73 -3.374825 3 N px 72 -3.006840 3 N s
Vector 53 Occ=0.000000D+00 E= 2.590276D-01
MO Center= -4.0D-01, -7.5D-01, 4.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.563552 6 N s 101 -9.613031 4 C s
14 8.931615 1 C s 188 -8.814535 7 N s
16 8.407846 1 C py 190 -6.979185 7 N py
72 -5.694467 3 N s 43 -3.841521 2 O s
10 3.252989 1 C s 103 2.731925 4 C py
Vector 54 Occ=0.000000D+00 E= 2.691825D-01
MO Center= -1.9D-02, 2.0D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.782539 1 C s 73 -4.228983 3 N px
216 -3.851591 9 H s 226 -3.837542 10 H s
10 3.674444 1 C s 188 -3.585335 7 N s
159 3.567417 6 N s 74 3.422576 3 N py
101 -2.704692 4 C s 160 2.480719 6 N px
Vector 55 Occ=0.000000D+00 E= 2.796660D-01
MO Center= -3.4D-01, -2.0D-02, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.424984 6 N s 72 5.342855 3 N s
14 -5.207771 1 C s 73 -5.093057 3 N px
216 -5.080153 9 H s 101 4.961081 4 C s
206 -4.105146 8 H s 97 3.731886 4 C s
226 -3.558384 10 H s 188 -3.352671 7 N s
Vector 56 Occ=0.000000D+00 E= 2.881696D-01
MO Center= 1.7D-01, 4.0D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.261895 7 N s 159 -19.195653 6 N s
14 -8.727077 1 C s 101 8.007559 4 C s
161 7.302361 6 N py 190 7.103265 7 N py
160 3.459335 6 N px 10 -3.375873 1 C s
74 -2.887671 3 N py 184 -2.892776 7 N s
Vector 57 Occ=0.000000D+00 E= 2.979884D-01
MO Center= -1.6D-01, -9.8D-02, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.814452 3 N s 161 -6.234164 6 N py
101 5.052150 4 C s 102 4.900056 4 C px
216 -4.806218 9 H s 14 -4.098052 1 C s
188 -3.984843 7 N s 43 -3.899682 2 O s
73 -3.747110 3 N px 159 -3.556403 6 N s
Vector 58 Occ=0.000000D+00 E= 3.036551D-01
MO Center= -1.6D-01, -2.4D-01, -1.7D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.945630 7 N s 72 7.534917 3 N s
101 -6.266074 4 C s 190 5.749246 7 N py
159 -5.130259 6 N s 161 4.151820 6 N py
43 -3.738651 2 O s 97 -3.536897 4 C s
14 3.407913 1 C s 16 -3.007969 1 C py
Vector 59 Occ=0.000000D+00 E= 3.225865D-01
MO Center= -3.6D-01, 1.6D+00, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.018049 7 N s 159 5.590144 6 N s
104 3.314323 4 C pz 17 -2.723329 1 C pz
43 2.643798 2 O s 190 -2.600752 7 N py
133 -2.461786 5 O pz 16 2.126844 1 C py
206 -2.090772 8 H s 46 1.960385 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.343439D-01
MO Center= 1.3D-01, 3.4D-01, 5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.319850 7 N s 72 -8.791810 3 N s
73 -7.936102 3 N px 14 -6.416588 1 C s
101 6.321150 4 C s 160 -4.728370 6 N px
216 -4.394490 9 H s 226 3.928201 10 H s
159 -3.760952 6 N s 217 -3.086679 9 H s
Vector 61 Occ=0.000000D+00 E= 3.406417D-01
MO Center= -3.7D-02, 1.3D+00, -7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.655731 6 N s 188 -28.465237 7 N s
14 13.631347 1 C s 101 -13.429706 4 C s
190 -8.806875 7 N py 161 -7.574596 6 N py
103 6.986163 4 C py 97 -5.332292 4 C s
102 -3.860117 4 C px 16 3.647312 1 C py
Vector 62 Occ=0.000000D+00 E= 3.448956D-01
MO Center= -4.6D-02, 1.9D+00, -5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -20.785324 4 C s 159 20.194521 6 N s
14 19.825970 1 C s 188 -16.907409 7 N s
16 10.151919 1 C py 103 10.101852 4 C py
160 -6.966746 6 N px 161 -5.518882 6 N py
73 -5.264579 3 N px 97 -5.105558 4 C s
Vector 63 Occ=0.000000D+00 E= 3.566254D-01
MO Center= 2.0D-01, 3.2D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.561533 6 N s 188 -20.823788 7 N s
101 -20.103420 4 C s 14 16.627101 1 C s
16 14.269010 1 C py 190 -9.892675 7 N py
103 7.859032 4 C py 130 7.193133 5 O s
161 -7.167801 6 N py 72 -5.847866 3 N s
Vector 64 Occ=0.000000D+00 E= 3.735160D-01
MO Center= -2.5D-01, -9.7D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.987764 2 O s 188 -12.375142 7 N s
159 6.681549 6 N s 101 -6.455502 4 C s
160 -5.655236 6 N px 97 -5.262815 4 C s
16 4.440416 1 C py 74 3.689690 3 N py
161 -3.548448 6 N py 226 3.352167 10 H s
Vector 65 Occ=0.000000D+00 E= 3.865235D-01
MO Center= -2.1D-01, -2.2D-02, -3.5D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.810025 3 N s 160 7.584556 6 N px
159 -7.144164 6 N s 10 -7.062978 1 C s
73 6.223629 3 N px 101 -5.898141 4 C s
226 -4.603919 10 H s 16 3.695262 1 C py
184 3.680847 7 N s 217 3.048349 9 H s
Vector 66 Occ=0.000000D+00 E= 4.008757D-01
MO Center= -5.2D-01, 1.3D+00, -9.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.327892 5 O s 74 -5.812096 3 N py
188 -5.818252 7 N s 97 -4.278278 4 C s
43 -4.253377 2 O s 132 -3.793128 5 O py
161 -3.544314 6 N py 72 2.162858 3 N s
15 2.060250 1 C px 45 -2.049453 2 O py
Vector 67 Occ=0.000000D+00 E= 4.762071D-01
MO Center= -4.1D-01, -7.6D-02, -8.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 6.330380 9 H s 159 -5.733769 6 N s
73 5.212634 3 N px 101 5.050376 4 C s
12 -3.481809 1 C py 130 -3.431968 5 O s
43 -3.215362 2 O s 99 2.907345 4 C py
16 -2.839213 1 C py 69 2.720205 3 N px
Vector 68 Occ=0.000000D+00 E= 5.007517D-01
MO Center= 6.6D-02, 3.5D-02, -7.4D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.298901 6 N s 188 -12.185615 7 N s
97 -8.116899 4 C s 10 7.436642 1 C s
101 -6.793682 4 C s 14 5.986587 1 C s
190 -5.040540 7 N py 161 -3.813730 6 N py
130 3.472490 5 O s 74 3.327840 3 N py
Vector 69 Occ=0.000000D+00 E= 5.173543D-01
MO Center= -3.2D-01, -9.8D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.310231 6 N s 97 -8.058652 4 C s
188 -7.866124 7 N s 10 7.655345 1 C s
101 -3.748519 4 C s 130 3.566274 5 O s
190 -3.544541 7 N py 43 -3.512445 2 O s
206 -3.084713 8 H s 226 -3.096019 10 H s
Vector 70 Occ=0.000000D+00 E= 5.410497D-01
MO Center= -8.4D-02, 7.0D-02, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.977614 4 C s 159 -9.430756 6 N s
101 7.447983 4 C s 188 5.071852 7 N s
72 -4.747945 3 N s 10 4.262417 1 C s
16 -2.751397 1 C py 93 -2.682552 4 C s
190 2.604691 7 N py 99 -2.143148 4 C py
Vector 71 Occ=0.000000D+00 E= 5.459298D-01
MO Center= -1.8D-01, -8.5D-01, 2.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.153135 1 C s 97 9.486828 4 C s
188 -6.295318 7 N s 14 5.366814 1 C s
73 -4.437604 3 N px 11 4.095161 1 C px
184 -3.986325 7 N s 6 -2.892709 1 C s
74 -2.728339 3 N py 216 -2.720688 9 H s
Vector 72 Occ=0.000000D+00 E= 5.672163D-01
MO Center= -1.5D-01, -6.8D-01, 1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.111549 1 C s 72 -8.746046 3 N s
14 7.002973 1 C s 97 5.899501 4 C s
188 -5.665192 7 N s 6 -4.784988 1 C s
68 -4.165605 3 N s 12 3.590984 1 C py
159 3.268363 6 N s 16 3.178233 1 C py
Vector 73 Occ=0.000000D+00 E= 6.006290D-01
MO Center= 3.2D-01, -3.8D-01, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.139914 3 N s 68 6.182683 3 N s
99 5.380005 4 C py 188 4.980309 7 N s
14 -4.289158 1 C s 10 -4.073633 1 C s
130 -3.704503 5 O s 155 3.705102 6 N s
43 -3.434794 2 O s 12 -3.335478 1 C py
Vector 74 Occ=0.000000D+00 E= 6.135207D-01
MO Center= 1.4D-01, -2.9D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.661662 4 C s 188 10.509410 7 N s
159 -9.368262 6 N s 101 7.465361 4 C s
14 -6.729431 1 C s 10 -5.896924 1 C s
160 4.401124 6 N px 72 4.031410 3 N s
190 3.854144 7 N py 16 -3.731863 1 C py
Vector 75 Occ=0.000000D+00 E= 6.302708D-01
MO Center= -2.2D-01, -4.3D-01, -3.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.798889 4 C s 72 -8.700560 3 N s
68 -5.664873 3 N s 16 5.247940 1 C py
99 -5.011459 4 C py 159 -4.428275 6 N s
14 3.774125 1 C s 188 3.673140 7 N s
155 -3.233583 6 N s 12 3.154402 1 C py
Vector 76 Occ=0.000000D+00 E= 6.484992D-01
MO Center= -1.7D-01, 7.0D-01, 2.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.930397 4 C s 10 -6.002388 1 C s
159 -5.952412 6 N s 188 5.461546 7 N s
99 -4.086069 4 C py 155 -3.479511 6 N s
43 3.078541 2 O s 101 2.579079 4 C s
160 2.591117 6 N px 100 2.305278 4 C pz
Vector 77 Occ=0.000000D+00 E= 6.595061D-01
MO Center= -9.7D-02, 1.0D+00, -1.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.937066 6 N s 97 -6.826090 4 C s
216 6.507988 9 H s 102 -5.711305 4 C px
72 -5.413039 3 N s 73 5.252100 3 N px
161 5.212094 6 N py 226 -5.131088 10 H s
98 -4.969428 4 C px 74 -4.115112 3 N py
Vector 78 Occ=0.000000D+00 E= 6.653163D-01
MO Center= 2.1D-01, -1.3D-01, -6.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.596627 4 C s 11 -4.742602 1 C px
72 -4.418100 3 N s 216 3.490865 9 H s
226 -2.965044 10 H s 184 2.871769 7 N s
43 -2.841251 2 O s 159 2.711099 6 N s
189 -2.660205 7 N px 39 -2.568461 2 O s
Vector 79 Occ=0.000000D+00 E= 6.935398D-01
MO Center= -5.4D-01, -1.1D+00, 5.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.946554 3 N s 14 -6.376999 1 C s
10 -5.537884 1 C s 184 -4.231669 7 N s
159 3.645608 6 N s 68 -3.382847 3 N s
73 2.556004 3 N px 6 2.469582 1 C s
155 -2.411022 6 N s 99 2.104280 4 C py
Vector 80 Occ=0.000000D+00 E= 7.187095D-01
MO Center= -2.7D-01, -1.2D-01, 4.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.521891 4 C s 72 -5.131570 3 N s
14 -4.752995 1 C s 12 4.143911 1 C py
97 3.539391 4 C s 159 2.995613 6 N s
155 2.871768 6 N s 73 -2.824847 3 N px
190 -2.540073 7 N py 216 -2.479419 9 H s
Vector 81 Occ=0.000000D+00 E= 7.224671D-01
MO Center= -2.3D-02, 9.0D-01, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.019797 4 C s 130 -5.254839 5 O s
43 -4.169247 2 O s 99 4.122424 4 C py
10 4.026642 1 C s 12 -3.759846 1 C py
101 3.574464 4 C s 16 -3.164338 1 C py
160 -3.116898 6 N px 226 2.991234 10 H s
Vector 82 Occ=0.000000D+00 E= 7.300200D-01
MO Center= -2.9D-01, 7.4D-01, 1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.912791 4 C s 72 -7.092595 3 N s
101 6.957627 4 C s 98 -4.497170 4 C px
155 4.472441 6 N s 10 3.463914 1 C s
130 -3.362642 5 O s 73 -3.268824 3 N px
14 -3.034678 1 C s 184 2.782066 7 N s
Vector 83 Occ=0.000000D+00 E= 7.497314D-01
MO Center= 8.0D-02, -3.6D-02, -3.8D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.440854 1 C s 101 -5.780643 4 C s
68 -5.269293 3 N s 99 -4.382284 4 C py
72 -4.013307 3 N s 184 2.938391 7 N s
16 2.701950 1 C py 98 -2.627997 4 C px
159 2.585952 6 N s 130 2.534007 5 O s
Vector 84 Occ=0.000000D+00 E= 7.651788D-01
MO Center= -3.8D-02, 3.3D-01, -2.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.774786 4 C s 159 -5.164499 6 N s
99 4.597598 4 C py 155 4.085312 6 N s
14 -3.898394 1 C s 43 3.823533 2 O s
11 3.551111 1 C px 68 3.346790 3 N s
12 3.179442 1 C py 188 -2.779165 7 N s
Vector 85 Occ=0.000000D+00 E= 7.826943D-01
MO Center= 7.5D-01, 1.8D-01, 1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.682125 6 N s 155 -5.748484 6 N s
160 -4.557972 6 N px 72 -3.720167 3 N s
226 3.189091 10 H s 97 -2.785407 4 C s
73 -2.670852 3 N px 161 -2.399262 6 N py
101 -2.316937 4 C s 151 2.226805 6 N s
Vector 86 Occ=0.000000D+00 E= 8.004171D-01
MO Center= -1.4D-01, -4.6D-01, 1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.330703 2 O s 68 -4.214438 3 N s
12 4.149829 1 C py 97 -2.585711 4 C s
184 -2.302931 7 N s 99 2.159238 4 C py
188 -2.025045 7 N s 161 -1.919109 6 N py
70 1.672532 3 N py 159 1.628117 6 N s
Vector 87 Occ=0.000000D+00 E= 8.288703D-01
MO Center= 3.2D-01, -1.8D-01, -1.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.228447 7 N s 159 -13.957458 6 N s
97 9.445299 4 C s 101 7.410126 4 C s
14 -7.003947 1 C s 68 -6.292000 3 N s
161 4.324297 6 N py 160 4.095446 6 N px
43 -3.640857 2 O s 11 -2.897720 1 C px
Vector 88 Occ=0.000000D+00 E= 8.305818D-01
MO Center= -1.6D-01, -2.0D-01, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.410399 3 N s 72 -7.922645 3 N s
97 -5.758981 4 C s 184 -5.489449 7 N s
10 -4.532915 1 C s 160 -3.914883 6 N px
226 3.581819 10 H s 64 -3.560908 3 N s
130 3.509919 5 O s 73 -3.275901 3 N px
Vector 89 Occ=0.000000D+00 E= 8.465355D-01
MO Center= 5.1D-01, -1.8D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.469808 6 N s 10 12.342740 1 C s
188 -9.596519 7 N s 14 6.293544 1 C s
155 -5.697384 6 N s 73 -5.361545 3 N px
160 -4.498277 6 N px 101 -4.388459 4 C s
216 -4.372104 9 H s 97 3.358040 4 C s
Vector 90 Occ=0.000000D+00 E= 8.483799D-01
MO Center= 1.6D-01, -2.4D-01, 2.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.207334 7 N s 184 -8.793027 7 N s
159 -6.438291 6 N s 72 -6.005002 3 N s
73 -5.350833 3 N px 97 5.347830 4 C s
10 4.858830 1 C s 155 -3.997493 6 N s
101 3.839248 4 C s 216 -3.632127 9 H s
Vector 91 Occ=0.000000D+00 E= 8.586700D-01
MO Center= 5.4D-01, -6.9D-02, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.217077 6 N s 188 -9.068646 7 N s
97 -4.776686 4 C s 101 -4.418192 4 C s
160 -4.198491 6 N px 14 3.916528 1 C s
72 -3.411849 3 N s 161 -3.225411 6 N py
155 -3.050005 6 N s 68 2.918572 3 N s
Vector 92 Occ=0.000000D+00 E= 8.857388D-01
MO Center= 9.1D-02, -5.2D-01, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -9.474878 6 N s 155 8.930049 6 N s
101 7.296886 4 C s 188 6.873008 7 N s
14 -5.806446 1 C s 16 -4.992887 1 C py
184 -4.790988 7 N s 97 -4.447938 4 C s
186 -4.156938 7 N py 190 4.063214 7 N py
Vector 93 Occ=0.000000D+00 E= 9.361057D-01
MO Center= -3.2D-02, -1.9D-01, -9.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.550710 7 N s 155 -13.313518 6 N s
159 8.354352 6 N s 101 -8.038996 4 C s
10 -7.681905 1 C s 14 7.262148 1 C s
188 -7.190097 7 N s 98 5.078107 4 C px
11 -4.832260 1 C px 16 4.722988 1 C py
Vector 94 Occ=0.000000D+00 E= 9.477496D-01
MO Center= -9.0D-02, -4.5D-01, 1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.511316 7 N s 43 -2.510758 2 O s
39 2.146994 2 O s 160 1.878706 6 N px
205 -1.684035 8 H s 71 -1.539889 3 N pz
12 -1.526089 1 C py 11 -1.431069 1 C px
10 -1.400960 1 C s 73 1.397509 3 N px
Vector 95 Occ=0.000000D+00 E= 9.641359D-01
MO Center= -1.9D-01, -1.1D+00, 7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.316738 6 N s 184 -5.738781 7 N s
188 -5.611572 7 N s 43 4.893517 2 O s
12 4.516181 1 C py 68 -4.431508 3 N s
10 4.400632 1 C s 72 -4.193204 3 N s
101 -4.155837 4 C s 14 4.073408 1 C s
Vector 96 Occ=0.000000D+00 E= 9.662712D-01
MO Center= 7.2D-01, 1.2D-01, 5.1D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.582482 7 N s 159 15.854892 6 N s
155 -8.795463 6 N s 184 7.605793 7 N s
99 -6.966825 4 C py 130 6.698733 5 O s
14 6.152057 1 C s 190 -5.807950 7 N py
101 -5.511292 4 C s 161 -5.419906 6 N py
Vector 97 Occ=0.000000D+00 E= 9.926132D-01
MO Center= -1.8D-01, 2.9D-02, 2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.637007 4 C s 10 6.686285 1 C s
68 -6.612911 3 N s 184 -6.134415 7 N s
99 -5.456251 4 C py 155 -5.034581 6 N s
69 -4.822926 3 N px 72 -3.225295 3 N s
11 3.201595 1 C px 12 3.050740 1 C py
Vector 98 Occ=0.000000D+00 E= 1.039789D+00
MO Center= -4.8D-01, -2.8D-01, -4.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.679938 1 C s 97 7.106910 4 C s
155 -6.028612 6 N s 68 -5.517415 3 N s
69 -4.712240 3 N px 43 -4.448554 2 O s
72 -3.939608 3 N s 184 -3.888243 7 N s
101 3.863604 4 C s 99 -3.400023 4 C py
Vector 99 Occ=0.000000D+00 E= 1.045254D+00
MO Center= -2.0D-01, -5.3D-02, 4.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.976231 2 O s 126 3.682398 5 O s
97 3.103765 4 C s 184 2.832680 7 N s
99 -2.746637 4 C py 43 -2.644986 2 O s
93 -2.347944 4 C s 205 -2.073567 8 H s
114 -2.061497 4 C dyy 11 -2.046152 1 C px
Vector 100 Occ=0.000000D+00 E= 1.082176D+00
MO Center= -1.1D-02, 9.5D-01, 5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.097171 4 C py 130 -5.673411 5 O s
69 4.503311 3 N px 68 4.226340 3 N s
128 2.771895 5 O py 126 -2.635555 5 O s
159 2.555765 6 N s 10 -2.450393 1 C s
103 2.390347 4 C py 160 -2.384182 6 N px
Vector 101 Occ=0.000000D+00 E= 1.095534D+00
MO Center= -1.1D-01, -3.7D-01, -9.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.095778 7 N s 188 6.892747 7 N s
159 -6.408318 6 N s 156 5.911051 6 N px
68 -5.664856 3 N s 97 4.905496 4 C s
99 -4.348418 4 C py 11 -4.068833 1 C px
155 -3.820447 6 N s 185 -3.302442 7 N px
Vector 102 Occ=0.000000D+00 E= 1.106182D+00
MO Center= -4.6D-01, -3.9D-01, -2.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.410655 2 O s 101 -5.488031 4 C s
188 -5.342506 7 N s 184 -5.030338 7 N s
16 4.818852 1 C py 69 -4.362566 3 N px
12 3.941214 1 C py 14 3.894456 1 C s
159 3.757454 6 N s 11 3.235056 1 C px
Vector 103 Occ=0.000000D+00 E= 1.108136D+00
MO Center= -4.8D-01, -8.0D-01, -6.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.439621 4 C s 97 5.253579 4 C s
184 4.887544 7 N s 14 4.727634 1 C s
16 4.543784 1 C py 188 -3.876877 7 N s
10 -3.213125 1 C s 43 3.207637 2 O s
103 2.706193 4 C py 69 2.587109 3 N px
Vector 104 Occ=0.000000D+00 E= 1.154449D+00
MO Center= -6.4D-01, -6.1D-01, -1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.350157 1 C s 184 -4.141221 7 N s
39 2.631129 2 O s 159 2.612053 6 N s
14 2.183646 1 C s 12 1.991195 1 C py
42 1.972005 2 O pz 72 -1.969514 3 N s
11 1.789323 1 C px 130 -1.529839 5 O s
Vector 105 Occ=0.000000D+00 E= 1.177839D+00
MO Center= -4.0D-01, 4.0D-01, 1.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.907890 7 N s 39 -6.908378 2 O s
11 -4.926740 1 C px 12 -4.865303 1 C py
130 3.496728 5 O s 10 -3.391558 1 C s
126 -2.572412 5 O s 226 2.112688 10 H s
41 -1.887945 2 O py 69 1.843868 3 N px
Vector 106 Occ=0.000000D+00 E= 1.196563D+00
MO Center= -6.6D-02, 3.8D-01, -3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -8.425391 7 N s 10 7.772002 1 C s
97 -7.761301 4 C s 68 6.282345 3 N s
99 5.001207 4 C py 155 4.834157 6 N s
11 4.686019 1 C px 188 -3.151985 7 N s
126 -2.868968 5 O s 159 2.679024 6 N s
Vector 107 Occ=0.000000D+00 E= 1.219014D+00
MO Center= -9.0D-02, 4.6D-01, 6.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.014329 1 C s 68 -3.942665 3 N s
97 3.713797 4 C s 157 -2.778612 6 N py
11 -1.928401 1 C px 41 -1.859185 2 O py
39 -1.741123 2 O s 74 1.608286 3 N py
102 1.607583 4 C px 98 1.531541 4 C px
Vector 108 Occ=0.000000D+00 E= 1.226265D+00
MO Center= -3.4D-01, 1.6D+00, 1.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.530276 4 C s 68 6.200566 3 N s
184 -3.254821 7 N s 155 2.625402 6 N s
11 2.588699 1 C px 156 -2.438597 6 N px
12 -1.977049 1 C py 129 1.690490 5 O pz
126 1.676730 5 O s 14 -1.650744 1 C s
Vector 109 Occ=0.000000D+00 E= 1.252087D+00
MO Center= -1.6D-01, 1.6D+00, -9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.634684 4 C s 188 5.089888 7 N s
126 -4.276617 5 O s 101 3.530412 4 C s
10 -3.318655 1 C s 14 -3.243571 1 C s
157 -2.973455 6 N py 159 -2.885830 6 N s
127 -2.395084 5 O px 72 -2.334280 3 N s
Vector 110 Occ=0.000000D+00 E= 1.267892D+00
MO Center= 4.0D-02, -1.9D-01, 9.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.936392 7 N s 68 5.401580 3 N s
97 -4.711435 4 C s 11 4.514055 1 C px
10 -4.187900 1 C s 155 3.800426 6 N s
72 2.505894 3 N s 41 2.061433 2 O py
156 -1.796447 6 N px 185 1.652006 7 N px
Vector 111 Occ=0.000000D+00 E= 1.292521D+00
MO Center= -4.1D-01, 8.2D-03, -7.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.654587 2 O s 12 7.052397 1 C py
126 -6.566258 5 O s 11 6.222723 1 C px
159 -5.611702 6 N s 98 -5.170039 4 C px
155 4.798444 6 N s 70 -4.592757 3 N py
68 -4.442364 3 N s 184 -4.314656 7 N s
Vector 112 Occ=0.000000D+00 E= 1.326637D+00
MO Center= 1.3D-01, -1.5D-02, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.886072 1 C s 159 11.450369 6 N s
97 -11.350559 4 C s 184 9.931515 7 N s
188 -9.638692 7 N s 157 6.620236 6 N py
155 -5.420917 6 N s 72 -4.632005 3 N s
68 -4.542504 3 N s 126 4.154357 5 O s
Vector 113 Occ=0.000000D+00 E= 1.345944D+00
MO Center= -3.0D-01, -2.7D-01, -3.5D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 10.186178 1 C py 126 -7.059616 5 O s
39 6.625046 2 O s 184 -5.711820 7 N s
70 5.462492 3 N py 99 5.198367 4 C py
68 -4.852700 3 N s 97 -3.723782 4 C s
157 -3.542442 6 N py 69 -3.250053 3 N px
Vector 114 Occ=0.000000D+00 E= 1.373864D+00
MO Center= -2.6D-01, -7.4D-01, 4.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.410321 4 C s 184 -4.146079 7 N s
39 2.940895 2 O s 157 -2.672592 6 N py
126 -2.362991 5 O s 159 -2.136894 6 N s
206 -1.916846 8 H s 11 1.377660 1 C px
160 1.351126 6 N px 86 1.226999 3 N dyz
Vector 115 Occ=0.000000D+00 E= 1.381016D+00
MO Center= 1.3D-01, -5.9D-01, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.926870 7 N s 10 -2.646112 1 C s
188 2.023132 7 N s 126 -2.003937 5 O s
206 1.983501 8 H s 99 1.782508 4 C py
97 1.734708 4 C s 226 -1.720354 10 H s
157 1.671634 6 N py 69 1.646850 3 N px
Vector 116 Occ=0.000000D+00 E= 1.430429D+00
MO Center= 1.3D-01, 2.4D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.231275 1 C s 99 9.720971 4 C py
97 8.865852 4 C s 126 -8.200442 5 O s
68 6.428951 3 N s 130 -5.122587 5 O s
6 -5.078352 1 C s 155 4.799877 6 N s
184 -4.460085 7 N s 101 4.357341 4 C s
Vector 117 Occ=0.000000D+00 E= 1.450917D+00
MO Center= -2.7D-01, 2.8D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.602041 1 C s 155 -5.492312 6 N s
216 -5.128762 9 H s 98 4.280360 4 C px
69 -3.906459 3 N px 73 -3.843520 3 N px
99 -3.853755 4 C py 226 3.468870 10 H s
126 3.346348 5 O s 159 -3.332107 6 N s
Vector 118 Occ=0.000000D+00 E= 1.458921D+00
MO Center= -7.6D-01, 1.8D-01, -1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.828804 4 C py 126 -8.405920 5 O s
156 -5.290862 6 N px 155 5.006162 6 N s
68 4.625600 3 N s 159 4.542504 6 N s
216 -4.154150 9 H s 39 -3.423814 2 O s
72 3.408748 3 N s 130 -3.038577 5 O s
Vector 119 Occ=0.000000D+00 E= 1.485567D+00
MO Center= 1.0D-01, -1.7D-02, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.443561 6 N s 126 5.882256 5 O s
99 -4.474259 4 C py 155 -4.230796 6 N s
10 -3.808165 1 C s 98 3.770350 4 C px
184 3.670907 7 N s 39 -3.384938 2 O s
97 3.173404 4 C s 188 2.997089 7 N s
Vector 120 Occ=0.000000D+00 E= 1.518819D+00
MO Center= 2.1D-01, 6.8D-01, -1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.770358 7 N s 97 4.428604 4 C s
126 4.053768 5 O s 157 4.048582 6 N py
155 -3.280014 6 N s 114 -2.826660 4 C dyy
12 -2.748722 1 C py 93 -2.752483 4 C s
186 2.744619 7 N py 70 -2.259483 3 N py
Vector 121 Occ=0.000000D+00 E= 1.546375D+00
MO Center= -1.0D-01, 9.5D-01, -8.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.303324 4 C s 101 7.468644 4 C s
72 -6.598941 3 N s 93 -6.583506 4 C s
159 -6.297939 6 N s 126 5.969291 5 O s
111 -5.564960 4 C dxx 10 5.262517 1 C s
70 5.238052 3 N py 114 -4.850294 4 C dyy
Vector 122 Occ=0.000000D+00 E= 1.569307D+00
MO Center= 4.1D-02, -3.0D-01, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.370661 1 C s 72 -5.530799 3 N s
14 5.404495 1 C s 24 -4.618470 1 C dxx
6 -4.386301 1 C s 70 -4.306748 3 N py
98 -4.030261 4 C px 68 -3.714386 3 N s
97 3.360468 4 C s 27 -3.215631 1 C dyy
Vector 123 Occ=0.000000D+00 E= 1.576157D+00
MO Center= -4.5D-02, 3.2D-02, -2.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.018624 4 C s 68 -11.038133 3 N s
99 -9.766840 4 C py 69 -9.009714 3 N px
156 7.207619 6 N px 155 -6.559497 6 N s
72 -6.134570 3 N s 10 5.888002 1 C s
12 5.108024 1 C py 215 -5.012477 9 H s
Vector 124 Occ=0.000000D+00 E= 1.602382D+00
MO Center= -2.9D-01, 2.5D-01, -1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.588502 6 N s 99 4.783939 4 C py
97 -4.462656 4 C s 126 -4.475559 5 O s
156 -4.315510 6 N px 159 3.645659 6 N s
188 -3.631853 7 N s 98 -3.379989 4 C px
11 2.604482 1 C px 70 -2.411215 3 N py
Vector 125 Occ=0.000000D+00 E= 1.642073D+00
MO Center= 1.8D-01, -1.4D-01, -7.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.458293 6 N s 184 4.752724 7 N s
156 -3.274189 6 N px 101 2.961438 4 C s
14 -2.762531 1 C s 70 2.475444 3 N py
11 -2.239366 1 C px 68 -2.104989 3 N s
93 -2.061393 4 C s 126 2.012021 5 O s
Vector 126 Occ=0.000000D+00 E= 1.660732D+00
MO Center= 8.5D-02, 1.2D-01, 7.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.818401 3 N s 39 3.592983 2 O s
69 3.324356 3 N px 11 3.119556 1 C px
184 -2.855523 7 N s 155 -2.717813 6 N s
10 -2.495914 1 C s 72 2.502732 3 N s
99 2.295413 4 C py 126 -2.136864 5 O s
Vector 127 Occ=0.000000D+00 E= 1.721563D+00
MO Center= 5.0D-01, 1.3D-01, 3.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.784134 7 N s 10 -1.870553 1 C s
11 -1.577614 1 C px 202 -1.560255 7 N dyz
173 -1.499566 6 N dyz 126 1.489484 5 O s
188 1.351536 7 N s 39 -1.244644 2 O s
157 1.237672 6 N py 187 -1.233258 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.739274D+00
MO Center= -1.1D-01, 1.2D+00, -2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.776413 3 N s 12 -6.295478 1 C py
69 5.634724 3 N px 10 -4.436951 1 C s
72 3.856118 3 N s 184 3.642970 7 N s
39 -3.612230 2 O s 156 -3.000553 6 N px
215 2.958999 9 H s 97 -2.616784 4 C s
Vector 129 Occ=0.000000D+00 E= 1.815599D+00
MO Center= -6.0D-02, -2.2D-01, 1.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.877653 3 N s 97 -6.634857 4 C s
10 -4.392166 1 C s 184 3.140237 7 N s
69 2.855836 3 N px 157 2.762367 6 N py
70 -2.554471 3 N py 64 -2.125212 3 N s
98 -2.133881 4 C px 99 2.094321 4 C py
Vector 130 Occ=0.000000D+00 E= 1.840255D+00
MO Center= -4.9D-01, -3.8D-01, -2.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.807872 4 C s 159 -3.678766 6 N s
155 -3.564975 6 N s 101 3.447708 4 C s
14 -2.446867 1 C s 83 2.319766 3 N dxy
98 2.247509 4 C px 70 2.044952 3 N py
188 1.816398 7 N s 114 -1.613178 4 C dyy
Vector 131 Occ=0.000000D+00 E= 1.890746D+00
MO Center= 2.3D-01, -2.0D-01, 3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.575907 7 N s 10 -9.987006 1 C s
11 -5.547072 1 C px 14 -5.003607 1 C s
68 4.814646 3 N s 69 4.795591 3 N px
185 -4.215798 7 N px 12 -4.006608 1 C py
97 -3.867743 4 C s 101 3.880933 4 C s
Vector 132 Occ=0.000000D+00 E= 1.932777D+00
MO Center= 4.1D-01, -5.5D-01, 7.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.406835 7 N s 155 -8.870291 6 N s
186 6.265286 7 N py 10 -5.392551 1 C s
157 5.260847 6 N py 188 -4.897622 7 N s
159 4.498034 6 N s 12 -3.914177 1 C py
101 -3.878454 4 C s 14 3.707553 1 C s
Vector 133 Occ=0.000000D+00 E= 1.962709D+00
MO Center= -4.9D-02, 4.8D-01, -7.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.393333 3 N s 155 5.089465 6 N s
184 2.702535 7 N s 12 -2.396765 1 C py
97 -2.176149 4 C s 87 -1.932810 3 N dzz
159 -1.789588 6 N s 64 -1.509819 3 N s
114 -1.469476 4 C dyy 27 -1.431744 1 C dyy
Vector 134 Occ=0.000000D+00 E= 1.977236D+00
MO Center= -2.2D-01, 4.2D-01, -5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.595157 3 N s 155 7.676528 6 N s
97 -2.383009 4 C s 99 2.326498 4 C py
215 -2.267909 9 H s 39 2.187845 2 O s
87 -2.129989 3 N dzz 184 -2.046061 7 N s
27 -1.789621 1 C dyy 156 -1.793825 6 N px
Vector 135 Occ=0.000000D+00 E= 2.019477D+00
MO Center= 2.6D-01, -2.5D-01, 4.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.585725 7 N s 11 -6.349692 1 C px
155 -5.815916 6 N s 185 -5.400147 7 N px
188 3.631434 7 N s 10 -3.439501 1 C s
98 3.294364 4 C px 159 -3.016076 6 N s
156 2.746013 6 N px 112 -2.162373 4 C dxy
Vector 136 Occ=0.000000D+00 E= 2.035535D+00
MO Center= 2.3D-01, 2.2D-01, 1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.634329 6 N s 159 -11.503133 6 N s
68 -9.232789 3 N s 188 6.061683 7 N s
72 5.337217 3 N s 101 4.863861 4 C s
184 -4.504156 7 N s 14 -4.101508 1 C s
160 3.935454 6 N px 225 -3.858352 10 H s
Vector 137 Occ=0.000000D+00 E= 2.057227D+00
MO Center= -2.8D-01, -1.0D+00, -4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.345991 6 N s 184 -4.422634 7 N s
155 -4.132178 6 N s 188 -3.350971 7 N s
28 -2.262738 1 C dyz 225 2.120997 10 H s
10 2.058947 1 C s 185 1.840255 7 N px
69 -1.782775 3 N px 161 -1.759386 6 N py
Vector 138 Occ=0.000000D+00 E= 2.126984D+00
MO Center= 1.4D-02, -2.1D-01, 2.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.265687 7 N s 215 5.019452 9 H s
39 -4.104362 2 O s 72 3.823281 3 N s
225 3.517705 10 H s 82 -3.354118 3 N dxx
10 -3.222819 1 C s 114 2.960899 4 C dyy
99 2.874110 4 C py 205 2.732561 8 H s
Vector 139 Occ=0.000000D+00 E= 2.135635D+00
MO Center= 2.5D-01, 2.3D-01, -5.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 5.097265 4 C dyy 159 4.761663 6 N s
188 -4.004145 7 N s 12 -3.286852 1 C py
225 3.285340 10 H s 215 3.100858 9 H s
126 -2.964317 5 O s 186 2.912748 7 N py
43 -2.406044 2 O s 172 -2.210861 6 N dyy
Vector 140 Occ=0.000000D+00 E= 2.172641D+00
MO Center= -5.6D-01, -1.1D+00, -1.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.872961 2 O s 205 -5.237050 8 H s
68 3.759076 3 N s 40 3.022544 2 O px
27 -2.560824 1 C dyy 42 2.109040 2 O pz
157 -1.694764 6 N py 184 1.699851 7 N s
25 -1.642945 1 C dxy 55 1.633563 2 O dxz
Vector 141 Occ=0.000000D+00 E= 2.213508D+00
MO Center= 4.1D-01, -7.7D-01, 4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.462623 7 N s 188 -10.738265 7 N s
155 -6.251663 6 N s 159 6.215427 6 N s
68 -4.914919 3 N s 25 4.018025 1 C dxy
14 3.647107 1 C s 180 -3.504486 7 N s
198 -3.296835 7 N dxx 101 -3.090534 4 C s
Vector 142 Occ=0.000000D+00 E= 2.228046D+00
MO Center= 4.7D-02, 9.1D-01, 1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.470079 7 N s 188 -4.347788 7 N s
14 2.746361 1 C s 115 -2.361872 4 C dyz
101 -1.961897 4 C s 144 -1.740732 5 O dyz
39 1.723608 2 O s 159 1.698031 6 N s
203 -1.685387 7 N dzz 180 -1.653325 7 N s
Vector 143 Occ=0.000000D+00 E= 2.256940D+00
MO Center= -2.4D-02, 4.4D-02, 7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.072343 7 N s 155 -3.708086 6 N s
215 3.479074 9 H s 12 -3.412881 1 C py
43 -3.219402 2 O s 225 2.842335 10 H s
205 -2.827713 8 H s 41 -2.557645 2 O py
11 -2.469752 1 C px 114 2.423332 4 C dyy
Vector 144 Occ=0.000000D+00 E= 2.346381D+00
MO Center= -2.0D-01, -5.2D-01, 1.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.382849 6 N s 159 -4.773427 6 N s
205 -4.087285 8 H s 39 3.367422 2 O s
188 3.060761 7 N s 215 3.049401 9 H s
25 2.777419 1 C dxy 70 -2.483627 3 N py
69 2.246774 3 N px 27 2.136043 1 C dyy
Vector 145 Occ=0.000000D+00 E= 2.395956D+00
MO Center= 1.9D-02, 3.4D-01, 1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.762173 6 N s 215 5.098421 9 H s
225 -4.521025 10 H s 188 -3.951426 7 N s
82 -3.855448 3 N dxx 72 -3.746440 3 N s
39 -3.726928 2 O s 112 3.683809 4 C dxy
169 3.414166 6 N dxx 155 -3.109384 6 N s
Vector 146 Occ=0.000000D+00 E= 2.530636D+00
MO Center= -1.7D-01, -9.7D-01, 5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.081066 2 O s 225 -4.153726 10 H s
12 4.024365 1 C py 41 3.217001 2 O py
156 2.838203 6 N px 157 2.740453 6 N py
11 2.437834 1 C px 6 -2.319605 1 C s
27 -2.248123 1 C dyy 215 2.220661 9 H s
Vector 147 Occ=0.000000D+00 E= 2.609396D+00
MO Center= -4.7D-01, -1.2D+00, 5.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.596747 2 O s 25 -3.991753 1 C dxy
12 3.266018 1 C py 205 -2.547924 8 H s
24 -2.453944 1 C dxx 14 2.371806 1 C s
41 2.359790 2 O py 6 -2.133580 1 C s
101 -2.022825 4 C s 68 -1.855301 3 N s
Vector 148 Occ=0.000000D+00 E= 2.670680D+00
MO Center= 2.8D-02, 1.3D+00, -3.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.000301 4 C dxy 159 -3.178139 6 N s
25 2.819999 1 C dxy 188 2.524364 7 N s
155 2.377752 6 N s 14 -2.282782 1 C s
101 2.236470 4 C s 172 -1.947816 6 N dyy
126 1.807330 5 O s 141 1.701237 5 O dxy
Vector 149 Occ=0.000000D+00 E= 2.708458D+00
MO Center= -2.9D-01, 1.9D+00, -7.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.636572 5 O s 99 -6.832893 4 C py
128 -6.131729 5 O py 39 -5.626126 2 O s
184 4.975654 7 N s 12 -4.814734 1 C py
93 -4.435942 4 C s 114 -3.960105 4 C dyy
155 -3.871858 6 N s 97 -3.729137 4 C s
Vector 150 Occ=0.000000D+00 E= 2.770367D+00
MO Center= -6.1D-01, -2.0D+00, 1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.400078 4 C s 10 3.038444 1 C s
39 2.747225 2 O s 68 -2.612437 3 N s
43 -2.539321 2 O s 16 -2.498361 1 C py
14 -2.279301 1 C s 188 2.182511 7 N s
97 1.479121 4 C s 54 -1.433461 2 O dxy
Vector 151 Occ=0.000000D+00 E= 2.894210D+00
MO Center= -2.0D-01, -2.4D-01, -1.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.519290 1 C pz 39 -1.076427 2 O s
5 -1.064519 1 C pz 96 1.051546 4 C pz
97 -0.981636 4 C s 160 -0.938977 6 N px
69 0.827105 3 N px 99 0.806039 4 C py
126 -0.769184 5 O s 215 0.765620 9 H s
Vector 152 Occ=0.000000D+00 E= 2.928489D+00
MO Center= -2.2D-01, 4.0D-01, -5.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.251916 4 C s 96 -1.547534 4 C pz
14 -1.434789 1 C s 16 -1.399343 1 C py
68 -1.215300 3 N s 159 -1.178102 6 N s
9 1.116912 1 C pz 92 1.044362 4 C pz
188 1.033271 7 N s 97 0.849750 4 C s
Vector 153 Occ=0.000000D+00 E= 3.075720D+00
MO Center= 1.8D-01, 5.4D-01, 3.9D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.853422 7 N s 225 -4.726291 10 H s
215 4.673367 9 H s 69 4.626254 3 N px
159 -4.013574 6 N s 156 3.988486 6 N px
188 2.718007 7 N s 11 -2.386511 1 C px
112 -1.772273 4 C dxy 70 1.716201 3 N py
Vector 154 Occ=0.000000D+00 E= 3.197190D+00
MO Center= -4.9D-01, 1.1D+00, -8.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.327871 5 O s 39 4.340224 2 O s
43 -2.902311 2 O s 143 -2.350223 5 O dyy
99 -2.270288 4 C py 130 -2.237788 5 O s
140 -2.247752 5 O dxx 145 -2.225899 5 O dzz
155 -1.900106 6 N s 184 -1.624247 7 N s
Vector 155 Occ=0.000000D+00 E= 3.215373D+00
MO Center= -3.6D-01, 4.0D-01, -4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.980779 2 O s 72 3.452641 3 N s
114 -3.462142 4 C dyy 69 3.328132 3 N px
184 -3.021632 7 N s 99 2.717830 4 C py
126 -2.552271 5 O s 215 2.393093 9 H s
43 -2.117585 2 O s 155 2.094479 6 N s
Vector 156 Occ=0.000000D+00 E= 3.233475D+00
MO Center= -6.6D-01, -8.0D-01, -6.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.257603 2 O s 126 -6.478276 5 O s
12 3.267823 1 C py 184 -2.392379 7 N s
43 -2.377237 2 O s 188 2.310561 7 N s
159 -2.283018 6 N s 58 -2.231688 2 O dzz
53 -2.189498 2 O dxx 101 2.119866 4 C s
Vector 157 Occ=0.000000D+00 E= 3.278182D+00
MO Center= -1.1D-01, 1.3D-01, -1.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.138557 7 N s 126 2.306307 5 O s
10 -1.593076 1 C s 99 -1.396519 4 C py
20 -1.247168 1 C dxz 107 1.213627 4 C dxz
155 -1.136288 6 N s 157 1.067141 6 N py
12 -1.020674 1 C py 205 -0.956223 8 H s
Vector 158 Occ=0.000000D+00 E= 3.308390D+00
MO Center= -1.6D-01, 4.8D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.496012 5 O s 184 2.408105 7 N s
99 -1.624644 4 C py 72 -1.510077 3 N s
156 1.364574 6 N px 155 -1.302770 6 N s
225 -1.252265 10 H s 107 -1.239476 4 C dxz
11 -1.138069 1 C px 39 -1.075616 2 O s
Vector 159 Occ=0.000000D+00 E= 3.377421D+00
MO Center= -2.8D-01, 5.3D-02, -4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.215310 1 C s 97 -2.831260 4 C s
157 1.825783 6 N py 72 -1.767777 3 N s
12 1.637483 1 C py 225 -1.578285 10 H s
126 1.501710 5 O s 39 -1.328055 2 O s
69 -1.274553 3 N px 68 -1.178164 3 N s
Vector 160 Occ=0.000000D+00 E= 3.397916D+00
MO Center= -2.9D-01, -7.5D-02, -4.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.413856 7 N s 68 5.146636 3 N s
155 5.024395 6 N s 99 4.938595 4 C py
97 -4.654408 4 C s 11 3.000864 1 C px
126 -2.724857 5 O s 69 2.437381 3 N px
156 -2.084593 6 N px 39 1.973570 2 O s
Vector 161 Occ=0.000000D+00 E= 3.423218D+00
MO Center= -1.7D-01, 1.7D-01, -1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.737133 1 C s 68 -2.690953 3 N s
97 2.644324 4 C s 155 -2.010336 6 N s
39 1.635877 2 O s 25 -1.501706 1 C dxy
12 1.447187 1 C py 72 -1.152171 3 N s
69 -1.025420 3 N px 109 -1.024724 4 C dyz
Vector 162 Occ=0.000000D+00 E= 3.432238D+00
MO Center= -1.6D-01, -1.0D-02, -1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.461624 7 N s 10 -3.064246 1 C s
126 2.982954 5 O s 97 -2.485923 4 C s
39 -2.141815 2 O s 68 2.028278 3 N s
155 -1.838617 6 N s 159 1.707141 6 N s
114 -1.650231 4 C dyy 12 -1.455594 1 C py
Vector 163 Occ=0.000000D+00 E= 3.470538D+00
MO Center= -1.7D-01, 3.4D-01, -5.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.246050 6 N s 126 -2.168962 5 O s
184 -1.995523 7 N s 98 -1.863594 4 C px
156 -1.854461 6 N px 112 1.726954 4 C dxy
97 -1.717840 4 C s 99 1.629498 4 C py
28 1.143041 1 C dyz 114 1.146833 4 C dyy
Vector 164 Occ=0.000000D+00 E= 3.528569D+00
MO Center= -2.0D-01, 4.7D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.202811 3 N s 112 -2.793733 4 C dxy
69 2.762156 3 N px 97 -2.769490 4 C s
99 2.477432 4 C py 98 2.050114 4 C px
94 1.991605 4 C px 72 1.911905 3 N s
27 -1.599612 1 C dyy 70 1.572558 3 N py
Vector 165 Occ=0.000000D+00 E= 3.571139D+00
MO Center= 3.2D-02, -2.3D-02, 9.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.186287 1 C s 72 -3.449531 3 N s
69 -3.074147 3 N px 68 -2.885713 3 N s
155 -2.794137 6 N s 215 -2.507236 9 H s
159 2.485572 6 N s 70 2.190691 3 N py
126 2.096046 5 O s 225 1.826925 10 H s
Vector 166 Occ=0.000000D+00 E= 3.590031D+00
MO Center= -2.3D-01, 1.2D-01, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.298314 4 C s 155 -3.201703 6 N s
10 -2.853544 1 C s 99 -2.662062 4 C py
70 -2.488592 3 N py 39 -2.436615 2 O s
72 -2.413399 3 N s 215 -2.314410 9 H s
188 2.043260 7 N s 126 1.935413 5 O s
Vector 167 Occ=0.000000D+00 E= 3.653620D+00
MO Center= 1.4D-01, -2.4D-01, 3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.139435 2 O s 184 -3.974643 7 N s
155 2.572746 6 N s 11 2.110630 1 C px
185 1.960459 7 N px 7 1.910785 1 C px
25 -1.687505 1 C dxy 126 -1.675263 5 O s
10 -1.556079 1 C s 41 1.528339 2 O py
Vector 168 Occ=0.000000D+00 E= 3.685883D+00
MO Center= -2.1D-01, -3.1D-02, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.249357 1 C s 126 -4.155135 5 O s
184 -4.139713 7 N s 188 -3.573731 7 N s
159 3.455109 6 N s 215 -2.661912 9 H s
155 2.262663 6 N s 95 2.113661 4 C py
12 2.052927 1 C py 14 2.031724 1 C s
Vector 169 Occ=0.000000D+00 E= 3.701463D+00
MO Center= 8.6D-02, -2.7D-02, -2.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.709564 7 N s 39 3.590622 2 O s
155 2.390378 6 N s 8 1.729603 1 C py
11 1.648488 1 C px 25 -1.619904 1 C dxy
97 -1.617866 4 C s 156 -1.614935 6 N px
185 1.571862 7 N px 159 1.383412 6 N s
Vector 170 Occ=0.000000D+00 E= 3.778458D+00
MO Center= -3.4D-01, 2.6D-01, -6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.436133 3 N s 126 -2.145880 5 O s
99 2.117446 4 C py 97 -1.985810 4 C s
10 -1.828990 1 C s 69 1.694998 3 N px
155 1.391948 6 N s 72 1.149486 3 N s
12 -1.083646 1 C py 95 1.079753 4 C py
Vector 171 Occ=0.000000D+00 E= 3.793516D+00
MO Center= -4.2D-01, -2.1D+00, 3.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.026717 6 N s 10 2.426962 1 C s
188 -2.352697 7 N s 12 2.034931 1 C py
39 1.677821 2 O s 190 -1.485826 7 N py
25 -1.408689 1 C dxy 68 -1.312338 3 N s
16 1.304537 1 C py 184 -1.245331 7 N s
Vector 172 Occ=0.000000D+00 E= 3.837926D+00
MO Center= -8.9D-02, 4.0D-02, -1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.342856 3 N s 97 -4.846478 4 C s
99 4.522167 4 C py 155 4.160023 6 N s
69 4.078330 3 N px 126 -3.694400 5 O s
10 -3.431223 1 C s 72 3.315831 3 N s
156 -2.225470 6 N px 12 -1.990055 1 C py
Vector 173 Occ=0.000000D+00 E= 3.911395D+00
MO Center= 4.5D-01, 4.4D-01, 2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.632455 7 N s 97 2.837623 4 C s
188 2.326643 7 N s 39 -2.301103 2 O s
10 -2.105849 1 C s 12 -1.856479 1 C py
111 -1.794657 4 C dxx 226 -1.744647 10 H s
93 -1.631020 4 C s 112 -1.549783 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.970660D+00
MO Center= 1.0D+00, -7.4D-02, 1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.797629 4 C s 184 1.750056 7 N s
99 -1.340818 4 C py 155 -1.265520 6 N s
68 -1.243486 3 N s 156 1.230702 6 N px
159 -1.233180 6 N s 126 1.191536 5 O s
157 1.139573 6 N py 183 -1.137842 7 N pz
Vector 175 Occ=0.000000D+00 E= 4.011083D+00
MO Center= -5.1D-01, -1.8D+00, 2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.455169 3 N s 184 -2.772035 7 N s
155 2.266676 6 N s 12 -1.792223 1 C py
99 1.739414 4 C py 11 1.695157 1 C px
69 1.305879 3 N px 188 -1.096645 7 N s
70 -1.052680 3 N py 97 -1.053249 4 C s
Vector 176 Occ=0.000000D+00 E= 4.057061D+00
MO Center= -4.4D-01, 6.3D-02, -7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.403958 3 N s 39 -1.688251 2 O s
216 1.565869 9 H s 25 1.398002 1 C dxy
73 1.353971 3 N px 70 -1.345448 3 N py
12 -1.298076 1 C py 226 -1.224940 10 H s
69 1.095025 3 N px 160 0.978579 6 N px
Vector 177 Occ=0.000000D+00 E= 4.066683D+00
MO Center= -4.5D-01, -3.3D-01, 2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.899104 1 C dxy 10 1.211618 1 C s
216 1.023213 9 H s 67 -0.835241 3 N pz
71 0.834858 3 N pz 215 -0.774687 9 H s
226 -0.721239 10 H s 82 0.698076 3 N dxx
73 0.690626 3 N px 39 -0.681964 2 O s
Vector 178 Occ=0.000000D+00 E= 4.098871D+00
MO Center= 6.8D-01, 6.0D-02, 7.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.400186 3 N s 155 2.212987 6 N s
99 1.925436 4 C py 156 -1.737597 6 N px
126 -1.724848 5 O s 12 -1.483025 1 C py
98 -1.469271 4 C px 97 -1.366193 4 C s
158 -1.206899 6 N pz 159 1.104010 6 N s
Vector 179 Occ=0.000000D+00 E= 4.122317D+00
MO Center= 5.4D-01, 4.3D-01, 1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.533130 6 N py 98 -2.081286 4 C px
25 2.061777 1 C dxy 70 -2.026946 3 N py
39 -2.016769 2 O s 184 1.965777 7 N s
12 -1.856788 1 C py 159 1.788723 6 N s
186 1.402638 7 N py 68 1.202997 3 N s
Vector 180 Occ=0.000000D+00 E= 4.188114D+00
MO Center= -4.5D-01, -9.8D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.686160 7 N s 72 -2.211233 3 N s
25 -1.952453 1 C dxy 159 -1.805418 6 N s
126 1.755766 5 O s 97 1.709831 4 C s
99 -1.495882 4 C py 27 -1.447962 1 C dyy
111 -1.397204 4 C dxx 93 -1.339943 4 C s
Vector 181 Occ=0.000000D+00 E= 4.214430D+00
MO Center= 3.9D-01, -3.0D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.824592 6 N s 68 4.718484 3 N s
99 3.183736 4 C py 69 2.862522 3 N px
156 -2.471835 6 N px 114 -2.428798 4 C dyy
95 1.866789 4 C py 93 -1.647863 4 C s
97 -1.564417 4 C s 226 1.446258 10 H s
Vector 182 Occ=0.000000D+00 E= 4.271062D+00
MO Center= -9.0D-01, -4.3D-01, -4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.726794 3 N py 10 2.158480 1 C s
11 -1.999200 1 C px 39 -1.898903 2 O s
83 1.469110 3 N dxy 157 -1.391642 6 N py
98 1.262135 4 C px 72 -1.157850 3 N s
74 1.161742 3 N py 14 1.072956 1 C s
Vector 183 Occ=0.000000D+00 E= 4.323150D+00
MO Center= 4.2D-01, 5.6D-01, 4.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.673018 4 C s 68 -5.035125 3 N s
69 -3.753313 3 N px 156 3.057951 6 N px
99 -2.761098 4 C py 155 -2.744616 6 N s
114 2.646251 4 C dyy 10 2.262496 1 C s
12 1.789943 1 C py 216 -1.663304 9 H s
Vector 184 Occ=0.000000D+00 E= 4.869111D+00
MO Center= 1.1D-01, -8.9D-02, 1.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.319825 3 N dyz 196 0.917824 7 N dyz
86 -0.879702 3 N dyz 167 0.872962 6 N dyz
173 -0.767987 6 N dyz 202 -0.768356 7 N dyz
194 0.731571 7 N dxz 200 -0.510640 7 N dxz
6 0.367474 1 C s 184 -0.356759 7 N s
Vector 185 Occ=0.000000D+00 E= 4.903317D+00
MO Center= 8.0D-01, -2.5D-01, 1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.013695 7 N s 6 -2.580646 1 C s
24 -2.055105 1 C dxx 27 -1.686167 1 C dyy
181 -1.559815 7 N px 185 -1.561906 7 N px
7 -1.423862 1 C px 198 1.335288 7 N dxx
11 -1.204832 1 C px 10 1.124999 1 C s
Vector 186 Occ=0.000000D+00 E= 4.910183D+00
MO Center= 9.1D-01, -1.8D-01, 8.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.186799 7 N s 6 2.166753 1 C s
24 1.690967 1 C dxx 185 1.437873 7 N px
27 1.403498 1 C dyy 181 1.280925 7 N px
198 -1.174180 7 N dxx 7 1.105857 1 C px
68 1.100080 3 N s 10 -1.053779 1 C s
Vector 187 Occ=0.000000D+00 E= 4.952519D+00
MO Center= 6.6D-01, -6.4D-01, 8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.627125 7 N dyz 202 -1.243861 7 N dyz
194 -0.831374 7 N dxz 80 -0.691750 3 N dyz
200 0.612367 7 N dxz 86 0.608441 3 N dyz
28 0.568850 1 C dyz 187 -0.471025 7 N pz
158 0.458655 6 N pz 173 -0.371118 6 N dyz
Vector 188 Occ=0.000000D+00 E= 4.972658D+00
MO Center= -3.0D-02, -6.9D-02, -2.9D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.777461 1 C s 184 -3.188769 7 N s
97 -2.869889 4 C s 155 2.424355 6 N s
93 1.669104 4 C s 66 -1.430921 3 N py
95 -1.334436 4 C py 186 -1.273842 7 N py
83 -1.195517 3 N dxy 157 -1.143529 6 N py
Vector 189 Occ=0.000000D+00 E= 5.001187D+00
MO Center= 3.7D-01, 3.6D-01, 2.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.323393 6 N dyz 155 -1.124666 6 N s
184 1.124612 7 N s 173 -1.068425 6 N dyz
97 1.061756 4 C s 80 -0.956617 3 N dyz
68 -0.882300 3 N s 86 0.885996 3 N dyz
159 0.878188 6 N s 165 0.709417 6 N dxz
Vector 190 Occ=0.000000D+00 E= 5.036194D+00
MO Center= -6.8D-01, 3.9D-02, -8.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.546217 3 N dxz 84 -1.425545 3 N dxz
188 0.960827 7 N s 159 -0.816669 6 N s
28 0.693954 1 C dyz 68 0.670053 3 N s
80 -0.671231 3 N dyz 86 0.625972 3 N dyz
39 -0.613411 2 O s 155 0.596800 6 N s
Vector 191 Occ=0.000000D+00 E= 5.078927D+00
MO Center= 5.4D-01, 9.8D-02, 5.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.199050 6 N dxz 68 1.135337 3 N s
171 -1.129046 6 N dxz 200 1.042863 7 N dxz
194 -1.029868 7 N dxz 157 0.927021 6 N py
188 -0.925171 7 N s 159 0.901680 6 N s
97 -0.805777 4 C s 26 0.746405 1 C dxz
Vector 192 Occ=0.000000D+00 E= 5.095192D+00
MO Center= 2.1D-01, 3.5D-01, 1.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.585611 7 N s 68 3.460656 3 N s
97 -2.250034 4 C s 157 2.094453 6 N py
188 -2.084920 7 N s 10 -1.970677 1 C s
159 1.881522 6 N s 186 1.724013 7 N py
126 1.383094 5 O s 155 -1.365392 6 N s
Vector 193 Occ=0.000000D+00 E= 5.119059D+00
MO Center= -2.2D-01, -6.0D-01, 1.5D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.985827 3 N s 10 -2.290873 1 C s
155 2.132949 6 N s 97 -2.107468 4 C s
184 1.943211 7 N s 215 -1.169366 9 H s
188 0.982625 7 N s 159 -0.952086 6 N s
185 -0.947890 7 N px 65 -0.937513 3 N px
Vector 194 Occ=0.000000D+00 E= 5.125761D+00
MO Center= -4.7D-01, -5.7D-01, -4.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.269882 3 N s 184 -2.135394 7 N s
10 1.354532 1 C s 215 1.321087 9 H s
69 1.146515 3 N px 11 1.046489 1 C px
65 1.035992 3 N px 12 -1.009250 1 C py
170 -0.973730 6 N dxy 82 -0.967018 3 N dxx
Vector 195 Occ=0.000000D+00 E= 5.146924D+00
MO Center= 5.9D-01, 4.2D-01, 5.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.400980 3 N s 155 -2.506014 6 N s
170 2.076046 6 N dxy 157 -1.846799 6 N py
98 1.726380 4 C px 126 -1.494522 5 O s
14 1.407270 1 C s 101 -1.368296 4 C s
156 1.270165 6 N px 93 1.211289 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206177D+00
MO Center= -2.9D-01, 2.1D+00, -8.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.455452 5 O pz 121 -1.177679 5 O pz
68 -1.040441 3 N s 129 -0.858491 5 O pz
97 0.761127 4 C s 184 -0.656521 7 N s
171 0.506588 6 N dxz 133 0.500985 5 O pz
104 -0.469655 4 C pz 165 -0.410227 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.243882D+00
MO Center= 1.4D-02, 3.4D-02, -7.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.987794 7 N s 83 -2.230994 3 N dxy
170 -1.947220 6 N dxy 126 1.926773 5 O s
12 -1.916144 1 C py 99 -1.824531 4 C py
199 -1.693700 7 N dxy 155 -1.574092 6 N s
185 -1.550989 7 N px 11 -1.407714 1 C px
Vector 198 Occ=0.000000D+00 E= 5.276535D+00
MO Center= 7.3D-01, -1.6D-01, 8.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.336122 6 N s 184 -5.669282 7 N s
186 -2.617874 7 N py 159 -2.521770 6 N s
39 1.980645 2 O s 12 1.904353 1 C py
188 1.735694 7 N s 199 1.491306 7 N dxy
99 1.360292 4 C py 190 1.319358 7 N py
Vector 199 Occ=0.000000D+00 E= 5.315140D+00
MO Center= -4.7D-01, -2.8D-01, -4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.109148 7 N s 159 3.051004 6 N s
101 -2.757620 4 C s 68 -2.553212 3 N s
83 -2.533720 3 N dxy 14 2.174050 1 C s
97 -2.173288 4 C s 93 1.958782 4 C s
11 1.721345 1 C px 185 1.521204 7 N px
Vector 200 Occ=0.000000D+00 E= 5.331244D+00
MO Center= 5.4D-01, 2.1D-01, 5.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.244963 7 N s 155 -2.058012 6 N s
99 -1.985419 4 C py 126 1.507561 5 O s
156 1.216922 6 N px 85 1.026623 3 N dyy
157 1.018679 6 N py 130 1.013481 5 O s
172 1.014680 6 N dyy 186 0.982415 7 N py
Vector 201 Occ=0.000000D+00 E= 5.392272D+00
MO Center= -2.8D-01, 1.1D+00, -7.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.324974 1 C s 188 -2.170817 7 N s
159 1.607422 6 N s 14 1.488876 1 C s
11 1.240332 1 C px 184 -1.227270 7 N s
216 -1.194311 9 H s 6 -1.161607 1 C s
70 -1.147375 3 N py 98 -1.139148 4 C px
Vector 202 Occ=0.000000D+00 E= 5.593581D+00
MO Center= 8.2D-01, -3.8D-01, 1.0D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.252619 7 N s 155 -3.613265 6 N s
159 3.044678 6 N s 188 -2.742587 7 N s
25 2.711605 1 C dxy 101 -1.910669 4 C s
180 -1.855568 7 N s 97 -1.839637 4 C s
225 1.686655 10 H s 199 1.515691 7 N dxy
Vector 203 Occ=0.000000D+00 E= 5.743228D+00
MO Center= -5.2D-02, 1.4D-01, -1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.591445 7 N s 215 2.327172 9 H s
159 -2.261064 6 N s 72 2.241634 3 N s
112 -2.129587 4 C dxy 65 1.706418 3 N px
152 1.572632 6 N px 225 -1.557701 10 H s
10 -1.428595 1 C s 69 1.382316 3 N px
Vector 204 Occ=0.000000D+00 E= 5.788180D+00
MO Center= 1.1D-01, -5.4D-02, 2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.082164 4 C dxy 184 -1.972222 7 N s
159 1.669335 6 N s 83 -1.493372 3 N dxy
170 -1.497083 6 N dxy 98 -1.372921 4 C px
94 -1.365180 4 C px 25 1.344261 1 C dxy
66 -1.211544 3 N py 153 1.144063 6 N py
Vector 205 Occ=0.000000D+00 E= 5.796826D+00
MO Center= -3.6D-02, -5.1D-01, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.956889 4 C s 12 1.796151 1 C py
184 -1.545465 7 N s 68 -1.363327 3 N s
69 -1.342067 3 N px 114 -1.282697 4 C dyy
10 1.264450 1 C s 112 1.173832 4 C dxy
215 -1.149745 9 H s 82 1.081739 3 N dxx
Vector 206 Occ=0.000000D+00 E= 5.962151D+00
MO Center= -1.8D-01, -7.3D-01, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.263233 6 N s 27 -2.088621 1 C dyy
68 1.859333 3 N s 7 1.634029 1 C px
11 1.556303 1 C px 188 -1.431751 7 N s
112 1.381960 4 C dxy 184 -1.339995 7 N s
69 1.291410 3 N px 181 1.273680 7 N px
Vector 207 Occ=0.000000D+00 E= 6.020187D+00
MO Center= -9.9D-02, 2.9D-01, -1.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 -3.756074 9 H s 68 3.435699 3 N s
225 3.076722 10 H s 155 -2.650894 6 N s
82 2.319984 3 N dxx 170 -1.986296 6 N dxy
72 -1.906824 3 N s 159 1.864941 6 N s
69 -1.821878 3 N px 184 -1.715709 7 N s
Vector 208 Occ=0.000000D+00 E= 6.277562D+00
MO Center= -5.4D-01, -1.4D+00, -1.3D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.138950 1 C dxy 37 -1.954579 2 O py
27 1.606766 1 C dyy 8 -1.548109 1 C py
155 -1.505194 6 N s 68 -1.246718 3 N s
7 -1.234447 1 C px 93 1.228013 4 C s
114 1.126760 4 C dyy 33 1.099684 2 O py
Vector 209 Occ=0.000000D+00 E= 6.567417D+00
MO Center= -3.1D-01, 1.7D+00, -9.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.285123 4 C dyy 95 2.800838 4 C py
124 2.327547 5 O py 93 1.859313 4 C s
143 -1.643015 5 O dyy 25 -1.631796 1 C dxy
112 -1.510453 4 C dxy 155 -1.509066 6 N s
126 -1.353056 5 O s 128 1.324947 5 O py
Vector 210 Occ=0.000000D+00 E= 6.845136D+00
MO Center= -3.5D-01, 2.4D+00, -1.0D-01, r^2= 3.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.875106 5 O dxz 142 -0.977238 5 O dxz
113 0.497479 4 C dxz 138 0.391073 5 O dyz
86 0.221473 3 N dyz 139 0.213178 5 O dzz
134 -0.211310 5 O dxx 144 -0.205771 5 O dyz
173 -0.172987 6 N dyz 158 -0.144247 6 N pz
Vector 211 Occ=0.000000D+00 E= 6.903901D+00
MO Center= -4.6D-01, 1.4D+00, -9.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.108898 4 C dyy 134 -0.827755 5 O dxx
139 0.805833 5 O dzz 126 -0.784030 5 O s
95 0.699225 4 C py 112 -0.656919 4 C dxy
188 -0.584656 7 N s 111 -0.567434 4 C dxx
145 -0.564082 5 O dzz 99 0.558596 4 C py
Vector 212 Occ=0.000000D+00 E= 6.910987D+00
MO Center= -7.4D-01, -1.2D+00, -4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.089721 1 C dxy 52 0.813730 2 O dzz
11 -0.799183 1 C px 48 0.716060 2 O dxy
47 -0.700868 2 O dxx 184 0.692637 7 N s
68 -0.645040 3 N s 54 -0.638553 2 O dxy
39 -0.595966 2 O s 85 0.572633 3 N dyy
Vector 213 Occ=0.000000D+00 E= 6.965172D+00
MO Center= -8.5D-01, -2.1D+00, -3.1D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.494107 2 O dyz 49 1.201927 2 O dxz
57 -1.023428 2 O dyz 55 -0.851158 2 O dxz
68 -0.854626 3 N s 28 -0.611562 1 C dyz
184 0.529953 7 N s 42 -0.481310 2 O pz
39 -0.460027 2 O s 48 -0.441862 2 O dxy
Vector 214 Occ=0.000000D+00 E= 7.089371D+00
MO Center= -3.6D-01, 2.4D+00, -9.3D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.951621 5 O dyz 144 -1.448290 5 O dyz
115 -1.067896 4 C dyz 129 0.528171 5 O pz
114 0.463435 4 C dyy 184 0.446899 7 N s
136 -0.402641 5 O dxz 155 -0.318936 6 N s
84 -0.299267 3 N dxz 142 0.299689 5 O dxz
Vector 215 Occ=0.000000D+00 E= 7.144421D+00
MO Center= -8.5D-01, -2.1D+00, -2.9D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.322189 2 O s 27 -1.654322 1 C dyy
40 1.594562 2 O px 205 -1.458158 8 H s
49 -1.355829 2 O dxz 184 1.179292 7 N s
55 1.049642 2 O dxz 25 0.968939 1 C dxy
6 -0.897469 1 C s 54 0.764912 2 O dxy
Vector 216 Occ=0.000000D+00 E= 7.286357D+00
MO Center= -7.1D-01, -9.3D-01, -4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.114836 2 O s 126 2.248188 5 O s
159 -1.604642 6 N s 24 -1.562199 1 C dxx
41 1.540061 2 O py 6 -1.388156 1 C s
12 1.192124 1 C py 25 -1.165264 1 C dxy
128 -1.118470 5 O py 111 -1.048150 4 C dxx
Vector 217 Occ=0.000000D+00 E= 7.301602D+00
MO Center= -3.5D-01, 2.4D+00, -1.0D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.613984 4 C dxy 135 -1.819512 5 O dxy
141 1.710369 5 O dxy 127 -0.969509 5 O px
184 -0.932474 7 N s 159 0.777507 6 N s
151 0.647578 6 N s 64 -0.585973 3 N s
111 -0.582045 4 C dxx 68 0.571068 3 N s
Vector 218 Occ=0.000000D+00 E= 7.359271D+00
MO Center= -5.4D-01, 6.5D-01, -6.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.919211 5 O s 39 -4.624831 2 O s
114 -2.808077 4 C dyy 128 -2.630820 5 O py
99 -2.607810 4 C py 12 -2.295046 1 C py
184 1.864695 7 N s 93 -1.565134 4 C s
111 -1.368137 4 C dxx 159 -1.301056 6 N s
Vector 219 Occ=0.000000D+00 E= 7.425336D+00
MO Center= -8.2D-01, -1.7D+00, -4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.046500 5 O s 41 -2.444328 2 O py
39 -2.318937 2 O s 188 2.217699 7 N s
101 2.040045 4 C s 12 -1.948936 1 C py
11 -1.865145 1 C px 27 1.861188 1 C dyy
54 -1.865281 2 O dxy 14 -1.844783 1 C s
Vector 220 Occ=0.000000D+00 E= 8.787205D+00
MO Center= -2.5D-01, -7.7D-01, 9.4D-04, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.126215 1 C s 6 5.510631 1 C s
97 3.802899 4 C s 18 -3.056642 1 C dxx
23 -3.052777 1 C dzz 21 -3.019078 1 C dyy
24 -2.947906 1 C dxx 27 -2.910025 1 C dyy
29 -2.870835 1 C dzz 93 1.897483 4 C s
Vector 221 Occ=0.000000D+00 E= 8.860316D+00
MO Center= -1.3D-01, 1.1D+00, -7.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.793457 4 C s 93 5.448641 4 C s
159 -3.597852 6 N s 114 -3.164104 4 C dyy
188 3.123094 7 N s 108 -3.027444 4 C dyy
110 -2.999886 4 C dzz 105 -2.971526 4 C dxx
116 -2.800197 4 C dzz 111 -2.762533 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272661D+01
MO Center= 1.0D+00, -2.3D-01, 1.2D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.142473 7 N s 155 -5.834748 6 N s
180 4.956082 7 N s 188 -4.964572 7 N s
159 4.410916 6 N s 151 -3.836710 6 N s
14 2.758383 1 C s 197 -2.516321 7 N dzz
192 -2.502308 7 N dxx 195 -2.442344 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281166D+01
MO Center= -9.8D-01, 1.6D-01, -1.2D-01, r^2= 5.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.594226 3 N s 64 6.471111 3 N s
81 -3.284046 3 N dzz 79 -3.239364 3 N dyy
76 -3.210801 3 N dxx 82 -3.037467 3 N dxx
85 -2.936789 3 N dyy 87 -2.805519 3 N dzz
60 -1.889174 3 N s 72 -1.870718 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288137D+01
MO Center= 1.0D+00, 3.1D-02, 1.2D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.268983 6 N s 155 5.247627 6 N s
180 4.596790 7 N s 184 4.028059 7 N s
166 -2.564015 6 N dyy 168 -2.521308 6 N dzz
163 -2.479087 6 N dxx 172 -2.186246 6 N dyy
195 -2.130272 7 N dyy 169 -2.116876 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767531D+01
MO Center= -7.9D-01, -1.4D+00, -4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.016928 2 O s 39 6.029422 2 O s
122 3.186658 5 O s 47 -3.049462 2 O dxx
50 -3.041585 2 O dyy 52 -3.047252 2 O dzz
56 -2.576204 2 O dyy 53 -2.555475 2 O dxx
58 -2.560189 2 O dzz 126 2.484988 5 O s
Vector 226 Occ=0.000000D+00 E= 1.775890D+01
MO Center= -4.4D-01, 1.7D+00, -9.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.524062 5 O s 122 6.820945 5 O s
39 -3.468154 2 O s 137 -3.057174 5 O dyy
134 -3.037047 5 O dxx 139 -3.043532 5 O dzz
35 -3.007232 2 O s 99 -2.703448 4 C py
140 -2.689759 5 O dxx 145 -2.677025 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.576889D+01
MO Center= -1.1D-01, 1.1D+00, -7.5D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.234741 4 C s 93 5.119286 4 C s
89 -4.507808 4 C s 159 -3.975832 6 N s
111 -3.337216 4 C dxx 116 -3.329810 4 C dzz
114 -3.225709 4 C dyy 188 3.207012 7 N s
110 -2.841142 4 C dzz 105 -2.747140 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.586838D+01
MO Center= -2.5D-01, -9.0D-01, 6.5D-03, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.728998 1 C s 6 5.255394 1 C s
2 -4.521076 1 C s 97 3.622608 4 C s
29 -3.334817 1 C dzz 27 -3.237208 1 C dyy
24 -3.151592 1 C dxx 23 -2.852021 1 C dzz
188 -2.862874 7 N s 18 -2.731183 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.025111D+01
MO Center= 6.8D-01, -3.4D-01, 8.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.957367 7 N s 180 4.194979 7 N s
176 -3.492255 7 N s 188 -3.497842 7 N s
68 3.347704 3 N s 155 3.020643 6 N s
151 2.592687 6 N s 201 -2.170671 7 N dyy
203 -2.113045 7 N dzz 175 2.078730 7 N s
Vector 230 Occ=0.000000D+00 E= 5.116334D+01
MO Center= 7.6D-01, 2.2D-02, 8.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.064800 6 N s 184 -6.899066 7 N s
188 5.298589 7 N s 159 -4.885249 6 N s
68 3.818075 3 N s 147 -3.185321 6 N s
151 3.130518 6 N s 180 -2.845078 7 N s
101 2.782293 4 C s 14 -2.762626 1 C s
Vector 231 Occ=0.000000D+00 E= 5.131966D+01
MO Center= -3.7D-01, 2.8D-01, -5.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.882569 3 N s 155 -4.487656 6 N s
64 4.081751 3 N s 60 -3.793846 3 N s
159 3.676768 6 N s 82 -2.877470 3 N dxx
72 -2.707935 3 N s 85 -2.667826 3 N dyy
151 -2.625303 6 N s 87 -2.495087 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.702713D+01
MO Center= -4.8D-01, 1.3D+00, -8.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.345142 5 O s 122 4.445619 5 O s
118 -3.770028 5 O s 39 2.728387 2 O s
35 2.652067 2 O s 117 2.360658 5 O s
140 -2.217554 5 O dxx 145 -2.212323 5 O dzz
143 -2.157504 5 O dyy 31 -2.146020 2 O s
Vector 233 Occ=0.000000D+00 E= 6.738644D+01
MO Center= -7.5D-01, -1.1D+00, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.341958 2 O s 126 -4.607370 5 O s
35 4.474209 2 O s 31 -3.801735 2 O s
184 -2.960332 7 N s 122 -2.388043 5 O s
30 2.367604 2 O s 43 -2.358467 2 O s
53 -2.272528 2 O dxx 56 -2.279958 2 O dyy
center of mass
--------------
x = -0.17490871 y = 0.09795551 z = -0.02021011
moments of inertia (a.u.)
------------------
805.400403956736 -59.930858988939 -24.148202679817
-59.930858988939 239.128431568637 23.073973917640
-24.148202679817 23.073973917640 1035.539498845315
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.108882 4.545805 4.545805 -9.200492
1 0 1 0 -1.316576 -2.440097 -2.440097 3.563617
1 0 0 1 0.253630 0.468269 0.468269 -0.682908
2 2 0 0 -25.572041 -79.260446 -79.260446 132.948851
2 1 1 0 3.008413 -15.378460 -15.378460 33.765333
2 1 0 1 0.190829 -6.560822 -6.560822 13.312473
2 0 2 0 -33.946163 -225.379105 -225.379105 416.812047
2 0 1 1 -1.832891 6.170973 6.170973 -14.174838
2 0 0 2 -29.525529 -16.233460 -16.233460 2.941391
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.502273 -1.888663 0.018794 0.010380 -0.019525 0.008150
2 O -1.630330 -4.111584 -0.055732 0.012558 0.008197 -0.001866
3 N -1.876675 0.309807 -0.240948 -0.000984 0.005293 0.001530
4 C -0.201700 2.355077 -0.148529 0.003338 -0.007871 -0.008920
5 O -0.669623 4.608158 -0.198582 -0.003517 0.017787 0.004593
6 N 2.041355 1.126062 0.214993 -0.005363 -0.002119 0.002318
7 N 1.855600 -1.495072 0.232652 -0.015269 -0.009670 -0.005028
8 H -0.712874 -5.257193 1.006565 -0.003546 0.004511 0.000737
9 H -3.738417 0.476830 -0.543989 0.002609 0.000982 -0.000825
10 H 3.732306 1.987320 0.220559 -0.000206 0.002417 -0.000688
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.03 |
----------------------------------------
| WALL | 0.01 | 14.05 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 13 -392.70558643 -6.4D-04 0.01803 0.00504 0.01786 0.04674 1457.1
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.31971 -0.01538
2 Stretch 1 3 1.37888 0.01057
3 Stretch 1 7 1.27005 -0.01553
4 Stretch 2 8 0.95876 -0.00421
5 Stretch 3 4 1.39979 -0.00148
6 Stretch 3 9 1.00206 -0.00235
7 Stretch 4 5 1.21801 0.01803
8 Stretch 4 6 1.36707 -0.00172
9 Stretch 6 7 1.39055 0.00701
10 Stretch 6 10 1.00420 0.00091
11 Bend 1 2 8 108.48359 -0.00112
12 Bend 1 3 4 108.35357 0.00070
13 Bend 1 3 9 127.51344 0.00029
14 Bend 1 7 6 103.44002 0.00192
15 Bend 2 1 3 120.69579 0.00145
16 Bend 2 1 7 126.38583 -0.00172
17 Bend 3 1 7 112.87421 0.00024
18 Bend 3 4 5 128.85656 0.00295
19 Bend 3 4 6 100.77007 -0.00514
20 Bend 4 3 9 124.05164 -0.00098
21 Bend 4 6 7 114.46296 0.00224
22 Bend 4 6 10 123.92999 -0.00235
23 Bend 5 4 6 130.18515 0.00207
24 Bend 7 6 10 121.04269 0.00012
25 Torsion 1 3 4 5 -176.51552 0.00138
26 Torsion 1 3 4 6 -1.15458 -0.00001
27 Torsion 1 7 6 4 -3.36707 -0.00080
28 Torsion 1 7 6 10 -175.07886 -0.00065
29 Torsion 2 1 3 4 -178.61047 0.00000
30 Torsion 2 1 3 9 -1.81326 0.00022
31 Torsion 2 1 7 6 -179.98062 0.00002
32 Torsion 3 1 2 8 -148.74666 0.00145
33 Torsion 3 1 7 6 2.44191 0.00049
34 Torsion 3 4 6 7 2.77014 0.00014
35 Torsion 3 4 6 10 174.20961 0.00024
36 Torsion 4 3 1 7 -0.87839 -0.00052
37 Torsion 5 4 3 9 6.55060 0.00112
38 Torsion 5 4 6 7 178.04128 -0.00122
39 Torsion 5 4 6 10 -10.51926 -0.00112
40 Torsion 6 4 3 9 -178.08846 -0.00026
41 Torsion 7 1 2 8 33.84917 0.00199
42 Torsion 7 1 3 9 175.91881 -0.00031
Restricting large step in mode 1 eval= 1.3D-05 step=-5.2D+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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1458.4
Time prior to 1st pass: 1458.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7051641498 -6.95D+02 4.76D-04 9.49D-03 1465.7
d= 0,ls=0.0,diis 2 -392.7065008877 -1.34D-03 9.53D-05 2.49D-04 1473.1
d= 0,ls=0.0,diis 3 -392.7065569273 -5.60D-05 2.32D-05 4.50D-05 1479.7
d= 0,ls=0.0,diis 4 -392.7065606981 -3.77D-06 1.30D-05 2.06D-05 1486.9
d= 0,ls=0.0,diis 5 -392.7065629432 -2.25D-06 3.16D-06 7.54D-07 1495.6
d= 0,ls=0.0,diis 6 -392.7065630340 -9.07D-08 1.45D-06 1.02D-07 1502.6
Total DFT energy = -392.706563033986
One electron energy = -1134.353686362802
Coulomb energy = 488.840819356235
Exchange-Corr. energy = -49.826331703738
Nuclear repulsion energy = 302.632635676319
Numeric. integr. density = 51.999986523003
Total iterative time = 44.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970389D+01
MO Center= -8.8D-01, -2.2D+00, -4.6D-03, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553993 2 O s 31 0.464381 2 O s
39 0.025377 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960226D+01
MO Center= -3.5D-01, 2.4D+00, -1.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553999 5 O s 118 0.464470 5 O s
126 0.028902 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482427D+01
MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560330 6 N s 147 0.458882 6 N s
155 0.039200 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481906D+01
MO Center= -9.9D-01, 1.7D-01, -1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560314 3 N s 60 0.458899 3 N s
68 0.037496 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479364D+01
MO Center= 9.8D-01, -7.9D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560340 7 N s 176 0.458844 7 N s
184 0.041436 7 N s 188 -0.028643 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069521D+01
MO Center= -2.7D-01, -1.0D+00, 2.1D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566470 1 C s 2 0.453234 1 C s
10 0.069434 1 C s 6 0.028051 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069131D+01
MO Center= -1.1D-01, 1.2D+00, -8.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566516 4 C s 89 0.453277 4 C s
97 0.068194 4 C s 93 0.026795 4 C s
Vector 8 Occ=2.000000D+00 E=-1.264799D+00
MO Center= -4.7D-01, -1.5D+00, 4.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.418127 2 O s 39 0.259697 2 O s
6 0.210262 1 C s 31 -0.143033 2 O s
64 0.140147 3 N s 180 0.139033 7 N s
151 0.116773 6 N s 10 0.099501 1 C s
30 -0.092089 2 O s 2 -0.088662 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209274D+00
MO Center= -5.0D-02, 1.4D-01, 5.0D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256570 2 O s 151 -0.245498 6 N s
93 -0.208029 4 C s 122 -0.205499 5 O s
39 0.186405 2 O s 64 -0.177048 3 N s
126 -0.157358 5 O s 180 -0.150249 7 N s
97 -0.094609 4 C s 31 -0.087667 2 O s
Vector 10 Occ=2.000000D+00 E=-1.143925D+00
MO Center= -5.4D-02, 1.3D+00, -5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.407758 5 O s 126 0.272354 5 O s
180 -0.196041 7 N s 151 -0.149351 6 N s
118 -0.140363 5 O s 93 0.128465 4 C s
95 0.112386 4 C py 35 0.111671 2 O s
91 0.094797 4 C py 124 -0.091335 5 O py
Vector 11 Occ=2.000000D+00 E=-1.044426D+00
MO Center= -3.5D-01, 1.3D-01, -5.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.424086 3 N s 151 -0.227896 6 N s
68 0.183327 3 N s 180 -0.172903 7 N s
60 -0.145244 3 N s 155 -0.121901 6 N s
184 -0.098300 7 N s 59 -0.093560 3 N s
122 -0.080577 5 O s 147 0.080421 6 N s
Vector 12 Occ=2.000000D+00 E=-9.448486D-01
MO Center= 5.4D-01, 5.7D-03, 6.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.306203 6 N s 180 -0.291002 7 N s
6 -0.217800 1 C s 155 0.143807 6 N s
122 -0.142278 5 O s 93 0.135281 4 C s
184 -0.119203 7 N s 35 0.112768 2 O s
147 -0.103123 6 N s 181 0.100350 7 N px
Vector 13 Occ=2.000000D+00 E=-7.753958D-01
MO Center= -2.4D-01, -5.6D-01, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.195188 4 C s 37 0.191991 2 O py
6 0.154789 1 C s 66 -0.154748 3 N py
7 -0.132636 1 C px 33 0.129471 2 O py
152 0.128807 6 N px 41 0.123522 2 O py
151 0.114167 6 N s 205 -0.110911 8 H s
Vector 14 Occ=2.000000D+00 E=-7.565938D-01
MO Center= -2.2D-01, -1.1D-01, -1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.223978 1 C s 93 0.173791 4 C s
180 -0.163679 7 N s 65 0.161650 3 N px
215 -0.148160 9 H s 152 -0.142441 6 N px
64 -0.136494 3 N s 37 0.129821 2 O py
68 -0.120142 3 N s 153 0.113563 6 N py
Vector 15 Occ=2.000000D+00 E=-6.670756D-01
MO Center= -3.4D-01, -4.3D-01, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.205714 1 C py 66 -0.174307 3 N py
93 -0.156820 4 C s 182 0.139440 7 N py
4 0.133265 1 C py 37 -0.127497 2 O py
153 -0.126367 6 N py 126 0.124281 5 O s
65 0.121969 3 N px 122 0.119705 5 O s
Vector 16 Occ=2.000000D+00 E=-6.391183D-01
MO Center= -3.6D-02, -6.0D-01, 5.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
153 -0.176604 6 N py 37 0.170508 2 O py
66 0.131765 3 N py 205 -0.130830 8 H s
38 -0.120611 2 O pz 6 -0.118307 1 C s
149 -0.115878 6 N py 33 0.114836 2 O py
182 0.114547 7 N py 39 0.111610 2 O s
Vector 17 Occ=2.000000D+00 E=-5.960869D-01
MO Center= -9.3D-02, -3.6D-01, -3.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.182551 1 C pz 67 0.156176 3 N pz
183 0.142773 7 N pz 38 0.141619 2 O pz
154 0.139770 6 N pz 96 0.135228 4 C pz
71 0.127577 3 N pz 42 0.120678 2 O pz
5 0.115392 1 C pz 187 0.106240 7 N pz
Vector 18 Occ=2.000000D+00 E=-5.926290D-01
MO Center= 1.8D-02, 5.3D-01, -3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.238021 6 N px 65 0.218016 3 N px
94 -0.194438 4 C px 225 0.164811 10 H s
215 -0.163671 9 H s 148 0.158984 6 N px
61 0.144680 3 N px 156 0.134991 6 N px
90 -0.129862 4 C px 224 0.119958 10 H s
Vector 19 Occ=2.000000D+00 E=-5.338233D-01
MO Center= -4.7D-01, 1.5D-01, -8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.210369 2 O px 126 0.208161 5 O s
124 0.205125 5 O py 39 -0.171898 2 O s
122 0.169553 5 O s 40 0.160976 2 O px
95 -0.145758 4 C py 120 0.144632 5 O py
32 0.143733 2 O px 38 0.134255 2 O pz
Vector 20 Occ=2.000000D+00 E=-5.225038D-01
MO Center= -3.2D-01, 7.2D-01, -5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -0.215576 5 O s 124 -0.214464 5 O py
38 0.206267 2 O pz 42 0.171627 2 O pz
122 -0.163828 5 O s 120 -0.151929 5 O py
34 0.138530 2 O pz 95 0.138225 4 C py
93 0.136774 4 C s 96 -0.135893 4 C pz
Vector 21 Occ=2.000000D+00 E=-4.951056D-01
MO Center= -5.1D-01, -8.0D-01, 6.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.292800 2 O px 40 0.245689 2 O px
32 0.198175 2 O px 39 -0.135523 2 O s
38 -0.125515 2 O pz 42 -0.122995 2 O pz
124 -0.111536 5 O py 9 -0.106039 1 C pz
96 0.104347 4 C pz 125 0.103494 5 O pz
Vector 22 Occ=2.000000D+00 E=-4.302082D-01
MO Center= 2.4D-01, 3.2D-01, -1.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.221237 5 O pz 183 -0.199327 7 N pz
129 0.188883 5 O pz 154 -0.161657 6 N pz
187 -0.162215 7 N pz 121 0.148263 5 O pz
38 0.140471 2 O pz 158 -0.137141 6 N pz
96 0.133156 4 C pz 179 -0.128471 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.260603D-01
MO Center= 7.4D-01, -2.5D-01, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.239274 7 N px 180 0.235011 7 N s
184 0.210878 7 N s 185 0.197722 7 N px
177 0.168797 7 N px 182 -0.161201 7 N py
186 -0.139131 7 N py 123 0.138244 5 O px
6 -0.134380 1 C s 127 0.117209 5 O px
Vector 24 Occ=2.000000D+00 E=-3.931047D-01
MO Center= -4.8D-01, 1.3D-01, -5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323499 3 N pz 71 0.295955 3 N pz
63 0.208113 3 N pz 154 -0.186005 6 N pz
158 -0.170263 6 N pz 38 -0.148302 2 O pz
42 -0.139293 2 O pz 125 -0.128602 5 O pz
150 -0.119398 6 N pz 129 -0.110815 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.557154D-01
MO Center= -1.4D-01, 1.7D+00, -7.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.364112 5 O px 127 0.331121 5 O px
119 0.247290 5 O px 159 -0.167111 6 N s
184 -0.152892 7 N s 112 0.143637 4 C dxy
66 0.127258 3 N py 182 0.104638 7 N py
153 -0.091577 6 N py 152 0.090594 6 N px
Vector 26 Occ=2.000000D+00 E=-2.941746D-01
MO Center= 2.9D-01, 3.4D-01, 3.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245353 6 N pz 154 0.237044 6 N pz
183 -0.223743 7 N pz 125 -0.222363 5 O pz
187 -0.218200 7 N pz 129 -0.205964 5 O pz
9 -0.165606 1 C pz 13 -0.156233 1 C pz
150 0.154911 6 N pz 121 -0.149477 5 O pz
Vector 27 Occ=0.000000D+00 E=-1.295556D-02
MO Center= -7.6D-01, -2.4D+00, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 -1.724010 8 H s 101 1.648603 4 C s
188 1.496619 7 N s 16 -1.392423 1 C py
14 -1.261540 1 C s 72 1.116152 3 N s
217 -0.909882 9 H s 103 -0.552788 4 C py
73 -0.405216 3 N px 227 -0.375717 10 H s
Vector 28 Occ=0.000000D+00 E= 6.415117D-03
MO Center= 2.5D-01, -1.9D-01, 5.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.511255 10 H s 207 1.478632 8 H s
217 -1.355199 9 H s 188 1.069855 7 N s
16 0.918935 1 C py 160 0.704859 6 N px
161 0.548477 6 N py 73 -0.519788 3 N px
226 -0.522250 10 H s 130 0.424970 5 O s
Vector 29 Occ=0.000000D+00 E= 1.204181D-02
MO Center= 1.5D-01, 4.4D-01, -7.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.211889 9 H s 227 -2.157816 10 H s
188 1.880633 7 N s 73 1.548814 3 N px
14 -1.523101 1 C s 160 1.515282 6 N px
101 1.333666 4 C s 159 -1.333542 6 N s
16 -0.842370 1 C py 216 0.774502 9 H s
Vector 30 Occ=0.000000D+00 E= 4.090366D-02
MO Center= -2.7D-01, -5.3D-01, 6.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 1.876091 1 C py 17 1.439701 1 C pz
14 1.371719 1 C s 101 -1.037147 4 C s
104 0.887274 4 C pz 160 0.863865 6 N px
72 -0.803960 3 N s 103 0.793976 4 C py
75 -0.690924 3 N pz 97 0.651252 4 C s
Vector 31 Occ=0.000000D+00 E= 5.066722D-02
MO Center= -2.6D-02, -1.7D-01, -6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.170532 1 C s 101 5.034522 4 C s
72 -3.302723 3 N s 188 -3.163881 7 N s
10 1.876666 1 C s 97 1.780324 4 C s
217 -1.588603 9 H s 227 -1.527714 10 H s
159 -1.489709 6 N s 73 -1.428836 3 N px
Vector 32 Occ=0.000000D+00 E= 5.990771D-02
MO Center= -1.2D+00, 7.5D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 3.236649 4 C py 101 -2.798187 4 C s
15 2.761526 1 C px 16 2.407354 1 C py
72 2.332274 3 N s 159 2.270473 6 N s
130 -2.086177 5 O s 188 -1.754187 7 N s
43 1.728158 2 O s 207 1.558034 8 H s
Vector 33 Occ=0.000000D+00 E= 6.182012D-02
MO Center= 4.7D-01, -2.0D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.289272 7 N s 15 -3.996678 1 C px
159 -2.300508 6 N s 16 2.281278 1 C py
72 -2.265545 3 N s 101 1.740817 4 C s
130 -1.697005 5 O s 217 -1.701536 9 H s
102 1.551163 4 C px 103 1.428694 4 C py
Vector 34 Occ=0.000000D+00 E= 6.723828D-02
MO Center= 9.1D-02, -6.4D-01, 3.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.714479 1 C s 72 -1.709607 3 N s
43 -1.104591 2 O s 207 -0.945706 8 H s
101 0.893110 4 C s 206 0.844544 8 H s
10 0.801647 1 C s 103 -0.723901 4 C py
188 -0.726670 7 N s 159 -0.650813 6 N s
Vector 35 Occ=0.000000D+00 E= 8.184106D-02
MO Center= -3.3D-01, 2.2D-01, 4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.628510 4 C s 14 -3.192929 1 C s
16 -3.203914 1 C py 72 2.146433 3 N s
104 1.869228 4 C pz 17 -1.617170 1 C pz
159 -1.099509 6 N s 188 0.976280 7 N s
207 -0.899414 8 H s 103 -0.775265 4 C py
Vector 36 Occ=0.000000D+00 E= 8.859682D-02
MO Center= -1.4D-01, 8.5D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
16 2.189597 1 C py 72 -2.160992 3 N s
14 -1.872655 1 C s 188 1.652231 7 N s
43 1.580921 2 O s 104 -1.494008 4 C pz
103 -1.433531 4 C py 207 1.433570 8 H s
130 1.186062 5 O s 159 -0.911395 6 N s
Vector 37 Occ=0.000000D+00 E= 9.869294D-02
MO Center= -1.2D-01, -3.4D-01, 3.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.810587 7 N s 72 -5.986612 3 N s
14 -5.902925 1 C s 101 5.430972 4 C s
159 -4.807777 6 N s 103 -3.686162 4 C py
207 3.168385 8 H s 16 3.068882 1 C py
102 -2.931900 4 C px 43 2.488390 2 O s
Vector 38 Occ=0.000000D+00 E= 1.090716D-01
MO Center= -1.8D-01, 9.5D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.117303 6 N s 14 7.681710 1 C s
101 -6.954022 4 C s 102 -6.740058 4 C px
72 -3.710773 3 N s 217 -3.220521 9 H s
227 3.132866 10 H s 103 2.623366 4 C py
15 -2.517845 1 C px 43 -2.025414 2 O s
Vector 39 Occ=0.000000D+00 E= 1.191538D-01
MO Center= 9.7D-02, -9.1D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.778079 4 C s 14 -17.138566 1 C s
188 13.195468 7 N s 16 -10.836225 1 C py
159 -10.085319 6 N s 103 -7.827442 4 C py
190 3.282458 7 N py 207 -3.279976 8 H s
161 3.054655 6 N py 43 -2.748195 2 O s
Vector 40 Occ=0.000000D+00 E= 1.352496D-01
MO Center= 1.3D-01, 2.1D-02, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.192838 4 C s 14 -4.599716 1 C s
16 -3.205360 1 C py 103 -1.808800 4 C py
159 -1.361477 6 N s 75 1.133778 3 N pz
72 0.957417 3 N s 162 -0.926324 6 N pz
73 -0.916725 3 N px 160 -0.799075 6 N px
Vector 41 Occ=0.000000D+00 E= 1.397304D-01
MO Center= -2.6D+00, 2.4D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.656461 6 N s 14 8.335639 1 C s
73 -6.746629 3 N px 16 6.296565 1 C py
101 -6.292664 4 C s 188 -5.019500 7 N s
217 -4.975279 9 H s 72 -4.379659 3 N s
10 3.259103 1 C s 160 -3.261339 6 N px
Vector 42 Occ=0.000000D+00 E= 1.440092D-01
MO Center= 1.1D+00, 5.1D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.507616 1 C s 188 6.698055 7 N s
101 -6.300386 4 C s 159 -6.165471 6 N s
161 5.254310 6 N py 160 3.570731 6 N px
190 3.491236 7 N py 227 -2.480998 10 H s
72 2.156831 3 N s 74 2.160462 3 N py
Vector 43 Occ=0.000000D+00 E= 1.539609D-01
MO Center= 1.8D+00, 4.4D-01, 8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.575728 7 N s 159 -6.311613 6 N s
101 -5.969718 4 C s 160 -4.062486 6 N px
190 3.878646 7 N py 227 3.427501 10 H s
161 2.628701 6 N py 73 -2.595772 3 N px
10 -2.152387 1 C s 97 -2.075593 4 C s
Vector 44 Occ=0.000000D+00 E= 1.673453D-01
MO Center= -1.9D-01, -9.8D-01, -4.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.891266 4 C s 16 -10.891553 1 C py
14 -7.922500 1 C s 159 -6.727129 6 N s
103 -4.861678 4 C py 188 4.787888 7 N s
10 4.065337 1 C s 190 3.588675 7 N py
207 -3.398422 8 H s 160 -2.801661 6 N px
Vector 45 Occ=0.000000D+00 E= 1.868454D-01
MO Center= 3.6D-01, -6.0D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.512450 4 C s 188 -3.460520 7 N s
97 -2.937433 4 C s 159 2.633518 6 N s
190 -2.562953 7 N py 15 -2.280407 1 C px
103 -2.126585 4 C py 189 1.977179 7 N px
160 -1.807856 6 N px 102 -1.537775 4 C px
Vector 46 Occ=0.000000D+00 E= 1.901502D-01
MO Center= 3.7D-01, -5.9D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.900305 4 C s 14 -4.715138 1 C s
10 -3.471281 1 C s 97 3.458845 4 C s
74 -2.497856 3 N py 206 -2.100440 8 H s
189 -1.958239 7 N px 159 -1.853796 6 N s
16 -1.721605 1 C py 160 1.612700 6 N px
Vector 47 Occ=0.000000D+00 E= 2.044475D-01
MO Center= 4.8D-01, -4.9D-01, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.321750 4 C s 72 -5.123613 3 N s
159 -2.726439 6 N s 43 -2.645305 2 O s
16 -2.559097 1 C py 97 2.374475 4 C s
162 -2.174026 6 N pz 191 2.068608 7 N pz
188 1.674631 7 N s 103 -1.616407 4 C py
Vector 48 Occ=0.000000D+00 E= 2.070972D-01
MO Center= -2.6D-01, -2.6D-01, 9.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.810834 4 C s 72 -9.317647 3 N s
159 -6.661872 6 N s 97 4.036034 4 C s
16 -3.328150 1 C py 103 -3.078896 4 C py
10 2.690828 1 C s 207 -1.656692 8 H s
43 -1.593934 2 O s 190 1.558417 7 N py
Vector 49 Occ=0.000000D+00 E= 2.205612D-01
MO Center= -7.9D-02, -5.7D-01, -5.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.560562 1 C s 72 -5.073771 3 N s
16 4.739140 1 C py 188 -3.967289 7 N s
97 3.101663 4 C s 159 -2.446338 6 N s
10 2.407745 1 C s 206 2.272017 8 H s
17 -1.722605 1 C pz 75 1.723296 3 N pz
Vector 50 Occ=0.000000D+00 E= 2.291234D-01
MO Center= -4.7D-01, -1.3D-01, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.942246 1 C s 16 5.906442 1 C py
74 5.816132 3 N py 101 -4.710181 4 C s
15 -3.973515 1 C px 190 -3.374055 7 N py
160 3.051013 6 N px 102 2.965466 4 C px
72 -2.232794 3 N s 103 2.172222 4 C py
Vector 51 Occ=0.000000D+00 E= 2.402545D-01
MO Center= -2.5D-01, -5.5D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.188236 6 N s 72 -5.918813 3 N s
101 -5.366887 4 C s 190 -3.447246 7 N py
16 3.192874 1 C py 226 -3.077019 10 H s
206 2.357642 8 H s 43 -2.282629 2 O s
102 -2.054090 4 C px 14 2.010522 1 C s
Vector 52 Occ=0.000000D+00 E= 2.484083D-01
MO Center= -4.1D-02, -1.0D+00, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.414916 6 N s 14 7.883975 1 C s
188 7.564707 7 N s 161 6.804994 6 N py
16 5.569241 1 C py 10 4.839018 1 C s
101 -4.415825 4 C s 15 3.654704 1 C px
73 -3.244162 3 N px 72 -3.065850 3 N s
Vector 53 Occ=0.000000D+00 E= 2.572379D-01
MO Center= -4.6D-01, -8.1D-01, 5.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.929803 6 N s 101 -9.791720 4 C s
14 9.422986 1 C s 16 8.226124 1 C py
188 -7.802381 7 N s 190 -6.295306 7 N py
72 -5.683074 3 N s 43 -3.600627 2 O s
10 3.189036 1 C s 103 2.738554 4 C py
Vector 54 Occ=0.000000D+00 E= 2.696718D-01
MO Center= -2.5D-02, 2.5D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.249753 1 C s 159 4.437076 6 N s
73 -4.286054 3 N px 188 -4.302892 7 N s
216 -3.900234 9 H s 226 -3.870780 10 H s
10 3.795042 1 C s 74 3.687650 3 N py
101 -3.129709 4 C s 160 2.478922 6 N px
Vector 55 Occ=0.000000D+00 E= 2.819306D-01
MO Center= -2.8D-01, 2.9D-02, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.774646 1 C s 101 -6.872241 4 C s
72 -5.426097 3 N s 159 -5.164405 6 N s
73 5.065427 3 N px 216 5.059512 9 H s
226 4.129166 10 H s 206 3.853511 8 H s
97 -3.715406 4 C s 160 -3.419346 6 N px
Vector 56 Occ=0.000000D+00 E= 2.891975D-01
MO Center= 1.0D-01, 2.5D-01, -2.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 22.059557 7 N s 159 -19.472918 6 N s
161 8.140606 6 N py 190 7.252227 7 N py
14 -5.281721 1 C s 72 -5.266115 3 N s
101 4.933571 4 C s 10 -3.181031 1 C s
43 2.693203 2 O s 160 2.680231 6 N px
Vector 57 Occ=0.000000D+00 E= 2.984204D-01
MO Center= -1.8D-01, -5.0D-02, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.982567 3 N s 159 -6.263756 6 N s
101 6.083253 4 C s 161 -5.352297 6 N py
102 4.649023 4 C px 14 -4.618687 1 C s
216 -4.275731 9 H s 189 -3.727733 7 N px
73 -3.438998 3 N px 43 -3.110335 2 O s
Vector 58 Occ=0.000000D+00 E= 3.055291D-01
MO Center= -1.4D-01, -1.0D-01, -5.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.308922 7 N s 72 7.610645 3 N s
159 -7.400834 6 N s 190 6.265965 7 N py
101 -6.128343 4 C s 43 -4.061329 2 O s
161 3.872328 6 N py 97 -3.590070 4 C s
14 3.498513 1 C s 206 3.034727 8 H s
Vector 59 Occ=0.000000D+00 E= 3.227190D-01
MO Center= -3.5D-01, 1.5D+00, 6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.802352 7 N s 159 6.234369 6 N s
104 3.275735 4 C pz 190 -3.003978 7 N py
17 -2.638092 1 C pz 43 2.495413 2 O s
133 -2.446773 5 O pz 206 -2.121265 8 H s
161 -1.922126 6 N py 46 1.885199 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.340791D-01
MO Center= 7.2D-02, 3.5D-01, 5.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.877041 7 N s 72 -8.706388 3 N s
73 -7.991604 3 N px 14 -7.350485 1 C s
101 7.284225 4 C s 160 -4.646632 6 N px
216 -4.409087 9 H s 226 3.806215 10 H s
217 -3.131212 9 H s 159 -3.035051 6 N s
Vector 61 Occ=0.000000D+00 E= 3.402045D-01
MO Center= -4.9D-02, 1.3D+00, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.987480 6 N s 188 -28.281558 7 N s
14 13.351010 1 C s 101 -13.132634 4 C s
190 -8.771604 7 N py 161 -7.346719 6 N py
103 6.835620 4 C py 97 -5.239636 4 C s
102 -3.881023 4 C px 226 -3.792210 10 H s
Vector 62 Occ=0.000000D+00 E= 3.453277D-01
MO Center= 3.7D-03, 1.8D+00, -7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 20.790583 6 N s 101 -19.196561 4 C s
14 18.516073 1 C s 188 -16.878441 7 N s
103 9.493121 4 C py 16 9.186899 1 C py
160 -7.376435 6 N px 73 -5.539345 3 N px
161 -5.455468 6 N py 97 -4.952729 4 C s
Vector 63 Occ=0.000000D+00 E= 3.579965D-01
MO Center= 1.7D-01, 3.2D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.222099 6 N s 188 -22.291588 7 N s
101 -21.607399 4 C s 14 18.155237 1 C s
16 15.455641 1 C py 190 -10.443076 7 N py
103 8.558087 4 C py 161 -8.052976 6 N py
72 -7.564975 3 N s 130 7.469239 5 O s
Vector 64 Occ=0.000000D+00 E= 3.741343D-01
MO Center= -2.6D-01, -9.6D-01, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.749592 2 O s 188 -12.799283 7 N s
159 7.080494 6 N s 101 -6.832911 4 C s
160 -5.693469 6 N px 97 -5.400156 4 C s
16 4.639573 1 C py 74 3.787546 3 N py
161 -3.571904 6 N py 226 3.365858 10 H s
Vector 65 Occ=0.000000D+00 E= 3.855538D-01
MO Center= -2.2D-01, -1.0D-01, -1.7D-04, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.195204 3 N s 160 7.376819 6 N px
10 -6.941644 1 C s 101 -6.866388 4 C s
73 5.862126 3 N px 159 -5.214691 6 N s
16 4.570885 1 C py 226 -4.542400 10 H s
184 3.745921 7 N s 43 3.446394 2 O s
Vector 66 Occ=0.000000D+00 E= 4.016197D-01
MO Center= -5.4D-01, 1.3D+00, -1.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.452157 5 O s 188 -6.234886 7 N s
74 -5.972871 3 N py 97 -4.266665 4 C s
43 -4.018196 2 O s 132 -3.858455 5 O py
161 -3.666190 6 N py 72 2.268519 3 N s
45 -2.180075 2 O py 15 2.081478 1 C px
Vector 67 Occ=0.000000D+00 E= 4.782508D-01
MO Center= -4.2D-01, -5.3D-02, -7.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.529577 6 N s 216 -6.546328 9 H s
101 -5.688704 4 C s 73 -5.467472 3 N px
12 3.470270 1 C py 130 3.456772 5 O s
16 3.359282 1 C py 43 3.359598 2 O s
99 -2.774572 4 C py 69 -2.686066 3 N px
Vector 68 Occ=0.000000D+00 E= 5.010768D-01
MO Center= 7.5D-02, 8.2D-02, -7.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.738017 6 N s 188 -12.147660 7 N s
97 -8.560128 4 C s 101 -7.426311 4 C s
10 7.357500 1 C s 14 6.384035 1 C s
190 -5.045452 7 N py 161 -3.756171 6 N py
130 3.644438 5 O s 74 3.429447 3 N py
Vector 69 Occ=0.000000D+00 E= 5.182544D-01
MO Center= -3.4D-01, -8.6D-01, 1.9D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.913529 6 N s 97 -7.996764 4 C s
188 -6.771265 7 N s 10 6.666291 1 C s
130 3.380844 5 O s 43 -3.265951 2 O s
190 -3.216919 7 N py 206 -3.028017 8 H s
226 -2.798365 10 H s 72 2.656276 3 N s
Vector 70 Occ=0.000000D+00 E= 5.402379D-01
MO Center= -1.4D-01, 5.3D-02, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.642582 6 N s 97 -7.374656 4 C s
101 -6.849084 4 C s 188 -6.826409 7 N s
72 4.263618 3 N s 16 2.783363 1 C py
190 -2.784444 7 N py 14 2.686571 1 C s
103 2.210842 4 C py 93 2.007641 4 C s
Vector 71 Occ=0.000000D+00 E= 5.506054D-01
MO Center= -7.7D-02, -8.7D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.165194 1 C s 97 11.661809 4 C s
188 -5.603417 7 N s 14 5.464976 1 C s
73 -4.694907 3 N px 184 -4.064073 7 N s
6 -3.896852 1 C s 11 3.915519 1 C px
101 3.644779 4 C s 43 -3.411408 2 O s
Vector 72 Occ=0.000000D+00 E= 5.683260D-01
MO Center= -1.8D-01, -7.6D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.501157 1 C s 72 -9.180217 3 N s
14 6.872076 1 C s 97 5.049385 4 C s
188 -4.788004 7 N s 68 -4.553741 3 N s
6 -4.380654 1 C s 12 3.776667 1 C py
16 3.385650 1 C py 206 3.234887 8 H s
Vector 73 Occ=0.000000D+00 E= 6.023753D-01
MO Center= 4.1D-01, -2.9D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.226868 3 N s 68 6.316368 3 N s
188 5.957417 7 N s 99 5.556561 4 C py
14 -4.717019 1 C s 130 -4.086632 5 O s
10 -3.803254 1 C s 16 -3.743374 1 C py
155 3.746134 6 N s 43 -3.624742 2 O s
Vector 74 Occ=0.000000D+00 E= 6.159597D-01
MO Center= 8.5D-02, -3.5D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.052093 4 C s 188 10.130988 7 N s
159 -9.371287 6 N s 101 7.194856 4 C s
14 -6.281311 1 C s 10 -6.077196 1 C s
160 4.429261 6 N px 190 3.566606 7 N py
226 -3.488559 10 H s 16 -3.218096 1 C py
Vector 75 Occ=0.000000D+00 E= 6.270423D-01
MO Center= -2.4D-01, -3.3D-01, -3.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -9.173041 4 C s 72 8.782501 3 N s
68 5.396648 3 N s 16 -5.233438 1 C py
159 4.698129 6 N s 99 4.480223 4 C py
14 -4.160720 1 C s 188 -3.644871 7 N s
12 -3.316675 1 C py 155 2.901280 6 N s
Vector 76 Occ=0.000000D+00 E= 6.476195D-01
MO Center= -1.7D-01, 5.0D-01, 2.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.265883 4 C s 10 -6.043702 1 C s
159 -6.069534 6 N s 188 5.026691 7 N s
99 -4.207548 4 C py 155 -4.008800 6 N s
43 3.190253 2 O s 93 -2.655160 4 C s
160 2.556133 6 N px 101 2.461299 4 C s
Vector 77 Occ=0.000000D+00 E= 6.603598D-01
MO Center= -1.4D-01, 1.0D+00, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.961821 6 N s 216 6.863694 9 H s
72 -5.782934 3 N s 102 -5.690052 4 C px
226 -5.607584 10 H s 73 5.407815 3 N px
161 5.062515 6 N py 97 -4.681042 4 C s
98 -4.554461 4 C px 74 -4.109821 3 N py
Vector 78 Occ=0.000000D+00 E= 6.650736D-01
MO Center= 2.0D-01, -1.7D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.450209 4 C s 11 -5.299305 1 C px
72 -4.291424 3 N s 184 3.646953 7 N s
43 -3.151237 2 O s 39 -2.718621 2 O s
189 -2.650339 7 N px 216 2.610510 9 H s
68 2.470712 3 N s 93 -2.480831 4 C s
Vector 79 Occ=0.000000D+00 E= 6.924553D-01
MO Center= -4.5D-01, -1.2D+00, 8.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.157030 3 N s 14 -5.849116 1 C s
10 -4.736504 1 C s 159 3.837612 6 N s
184 -3.657778 7 N s 68 -2.794954 3 N s
99 2.223876 4 C py 6 2.155601 1 C s
73 2.149759 3 N px 190 -2.068560 7 N py
Vector 80 Occ=0.000000D+00 E= 7.190805D-01
MO Center= -2.8D-01, -1.2D-01, 2.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.797835 4 C s 72 -5.331690 3 N s
14 -4.845129 1 C s 12 4.139865 1 C py
97 3.463024 4 C s 159 3.303507 6 N s
155 3.198329 6 N s 73 -3.046736 3 N px
190 -2.615074 7 N py 216 -2.587941 9 H s
Vector 81 Occ=0.000000D+00 E= 7.235703D-01
MO Center= 2.5D-03, 8.7D-01, -1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.059611 4 C s 130 -5.053594 5 O s
99 4.196772 4 C py 43 -4.025367 2 O s
12 -3.818944 1 C py 10 3.312651 1 C s
16 -3.300281 1 C py 101 2.979948 4 C s
160 -2.897561 6 N px 226 2.810807 10 H s
Vector 82 Occ=0.000000D+00 E= 7.296552D-01
MO Center= -3.3D-01, 8.6D-01, 6.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.339052 4 C s 72 -7.392179 3 N s
101 7.135984 4 C s 98 -4.906845 4 C px
155 4.534943 6 N s 10 4.175695 1 C s
130 -3.855067 5 O s 73 -3.424498 3 N px
184 2.958845 7 N s 14 -2.777689 1 C s
Vector 83 Occ=0.000000D+00 E= 7.459435D-01
MO Center= 4.3D-02, -7.8D-02, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.659547 1 C s 101 -6.480130 4 C s
99 -5.125408 4 C py 72 -4.603115 3 N s
68 -4.464437 3 N s 184 3.783616 7 N s
130 3.166187 5 O s 16 3.129874 1 C py
98 -2.538300 4 C px 11 -2.414822 1 C px
Vector 84 Occ=0.000000D+00 E= 7.675308D-01
MO Center= 4.3D-02, 3.7D-01, -4.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.376519 6 N s 101 5.229060 4 C s
155 4.171167 6 N s 99 3.891625 4 C py
14 -3.294686 1 C s 11 3.208680 1 C px
43 3.125096 2 O s 68 3.122010 3 N s
12 2.609015 1 C py 188 -2.484588 7 N s
Vector 85 Occ=0.000000D+00 E= 7.807760D-01
MO Center= 6.5D-01, 2.4D-01, 1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.592162 6 N s 155 -5.673038 6 N s
160 -4.364799 6 N px 72 -3.623951 3 N s
226 2.873998 10 H s 73 -2.702889 3 N px
101 -2.694865 4 C s 188 2.471969 7 N s
97 -2.322506 4 C s 11 -2.301867 1 C px
Vector 86 Occ=0.000000D+00 E= 8.046171D-01
MO Center= -6.8D-02, -4.8D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.332395 3 N s 43 4.215314 2 O s
12 4.178644 1 C py 97 -3.299398 4 C s
188 -2.688589 7 N s 99 2.283693 4 C py
159 2.258883 6 N s 161 -2.083018 6 N py
156 -1.948427 6 N px 70 1.635138 3 N py
Vector 87 Occ=0.000000D+00 E= 8.289349D-01
MO Center= -7.1D-02, -2.9D-02, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.411237 3 N s 159 12.110011 6 N s
188 -12.120212 7 N s 97 -11.738503 4 C s
101 -6.141037 4 C s 160 -5.724466 6 N px
72 -5.662346 3 N s 14 5.151743 1 C s
10 -5.117816 1 C s 161 -4.891579 6 N py
Vector 88 Occ=0.000000D+00 E= 8.332566D-01
MO Center= 2.7D-01, -2.6D-01, -4.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.521890 7 N s 159 -8.644626 6 N s
68 7.157894 3 N s 72 -6.207384 3 N s
184 -5.898644 7 N s 14 -4.870572 1 C s
101 4.550183 4 C s 99 -3.066940 4 C py
73 -2.750641 3 N px 130 2.733172 5 O s
Vector 89 Occ=0.000000D+00 E= 8.458810D-01
MO Center= 5.0D-01, -1.6D-01, 1.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.373828 1 C s 159 12.413602 6 N s
188 -9.233392 7 N s 14 6.568463 1 C s
155 -5.895112 6 N s 73 -5.755078 3 N px
160 -4.914254 6 N px 101 -4.701193 4 C s
216 -4.557689 9 H s 72 -3.685290 3 N s
Vector 90 Occ=0.000000D+00 E= 8.515447D-01
MO Center= 1.2D-01, -3.3D-01, 2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.829385 7 N s 184 -7.981657 7 N s
159 -6.608857 6 N s 72 -5.444183 3 N s
73 -5.002096 3 N px 97 4.350078 4 C s
10 4.008227 1 C s 101 3.824506 4 C s
14 -3.440404 1 C s 216 -3.322364 9 H s
Vector 91 Occ=0.000000D+00 E= 8.584317D-01
MO Center= 5.2D-01, -6.6D-02, 9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.415400 6 N s 188 -8.457253 7 N s
97 -4.511103 4 C s 101 -4.321620 4 C s
14 3.842129 1 C s 160 -3.769864 6 N px
72 -3.069267 3 N s 68 2.871399 3 N s
161 -2.874414 6 N py 155 -2.783687 6 N s
Vector 92 Occ=0.000000D+00 E= 8.843645D-01
MO Center= 3.6D-02, -6.1D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.907668 6 N s 155 8.550020 6 N s
101 7.386366 4 C s 188 6.522358 7 N s
14 -5.964540 1 C s 16 -5.141181 1 C py
184 -4.501908 7 N s 186 -4.080652 7 N py
97 -4.024872 4 C s 190 3.932396 7 N py
Vector 93 Occ=0.000000D+00 E= 9.340979D-01
MO Center= -8.8D-02, -3.7D-01, -3.3D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.211194 6 N s 184 -12.188958 7 N s
159 -9.166944 6 N s 101 8.082978 4 C s
188 7.228942 7 N s 14 -7.133329 1 C s
10 5.855207 1 C s 16 -5.181749 1 C py
98 -4.600375 4 C px 11 3.419945 1 C px
Vector 94 Occ=0.000000D+00 E= 9.466522D-01
MO Center= -1.5D-01, -3.2D-01, -9.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.996362 7 N s 10 -5.293515 1 C s
11 -3.772908 1 C px 43 -3.714785 2 O s
68 3.668400 3 N s 12 -3.264973 1 C py
155 -3.280967 6 N s 185 -2.326802 7 N px
73 2.192952 3 N px 39 2.115036 2 O s
Vector 95 Occ=0.000000D+00 E= 9.631955D-01
MO Center= -4.6D-02, -2.3D-01, 7.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.636412 7 N s 188 -8.176197 7 N s
43 -6.502983 2 O s 12 -6.008161 1 C py
159 5.586841 6 N s 155 -5.123761 6 N s
130 4.956242 5 O s 99 -3.843399 4 C py
161 -3.266335 6 N py 11 -3.067907 1 C px
Vector 96 Occ=0.000000D+00 E= 9.684459D-01
MO Center= 7.4D-01, -5.1D-01, 6.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.273356 6 N s 188 -15.732943 7 N s
155 -8.229295 6 N s 10 7.372246 1 C s
14 7.294481 1 C s 101 -6.846227 4 C s
99 -6.135704 4 C py 68 -5.907505 3 N s
190 -5.822228 7 N py 16 4.825055 1 C py
Vector 97 Occ=0.000000D+00 E= 9.939773D-01
MO Center= -1.8D-01, -8.7D-02, 3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.940862 4 C s 10 6.494026 1 C s
184 -6.067301 7 N s 68 -5.812160 3 N s
99 -5.031254 4 C py 69 -4.633505 3 N px
155 -4.365716 6 N s 11 3.082273 1 C px
72 -2.692169 3 N s 39 -2.653380 2 O s
Vector 98 Occ=0.000000D+00 E= 1.037661D+00
MO Center= -4.4D-01, -2.5D-01, -5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.675349 1 C s 97 4.728885 4 C s
155 -4.640923 6 N s 184 -4.517518 7 N s
69 -4.456492 3 N px 68 -3.808304 3 N s
43 -3.157067 2 O s 72 -3.171306 3 N s
101 2.883635 4 C s 126 -2.078271 5 O s
Vector 99 Occ=0.000000D+00 E= 1.050050D+00
MO Center= -1.8D-01, -4.0D-02, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.610928 4 C s 43 -4.757689 2 O s
39 4.422857 2 O s 101 3.788381 4 C s
99 -3.769109 4 C py 68 -3.399132 3 N s
188 3.296744 7 N s 126 3.235229 5 O s
155 -3.218953 6 N s 10 2.334322 1 C s
Vector 100 Occ=0.000000D+00 E= 1.079335D+00
MO Center= -1.3D-02, 9.2D-01, 5.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.159239 4 C py 130 -5.734548 5 O s
69 3.990462 3 N px 68 3.624749 3 N s
126 -3.061202 5 O s 128 2.936148 5 O py
160 -2.602201 6 N px 43 -2.409902 2 O s
159 2.397320 6 N s 103 2.202907 4 C py
Vector 101 Occ=0.000000D+00 E= 1.094644D+00
MO Center= -1.0D-01, -3.5D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.185527 7 N s 188 -6.136231 7 N s
68 5.987288 3 N s 156 -5.879461 6 N px
159 5.878483 6 N s 97 -4.894131 4 C s
99 4.238361 4 C py 155 3.608885 6 N s
11 3.518403 1 C px 225 3.160885 10 H s
Vector 102 Occ=0.000000D+00 E= 1.105924D+00
MO Center= -7.4D-01, -8.6D-01, -2.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.709876 2 O s 101 -7.326648 4 C s
188 -7.158501 7 N s 16 6.168565 1 C py
14 5.514694 1 C s 159 4.625288 6 N s
184 -3.676866 7 N s 11 3.424505 1 C px
12 3.094167 1 C py 103 2.936116 4 C py
Vector 103 Occ=0.000000D+00 E= 1.110215D+00
MO Center= -3.3D-01, -2.8D-01, -2.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.788706 7 N s 10 -5.531948 1 C s
97 4.710929 4 C s 69 4.603602 3 N px
101 -3.333089 4 C s 14 3.022754 1 C s
215 2.653586 9 H s 16 2.519224 1 C py
155 -2.434680 6 N s 185 -2.308334 7 N px
Vector 104 Occ=0.000000D+00 E= 1.155281D+00
MO Center= -6.5D-01, -7.9D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.938769 1 C s 184 -2.655024 7 N s
14 2.209223 1 C s 42 2.028201 2 O pz
72 -1.940976 3 N s 39 1.836712 2 O s
159 1.659497 6 N s 12 1.463844 1 C py
69 -1.415476 3 N px 101 -1.397116 4 C s
Vector 105 Occ=0.000000D+00 E= 1.178798D+00
MO Center= -4.1D-01, 6.2D-01, -3.8D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.450399 7 N s 39 7.230940 2 O s
11 4.804914 1 C px 12 4.618645 1 C py
130 -3.719639 5 O s 126 3.101567 5 O s
10 2.762405 1 C s 226 -2.148011 10 H s
97 2.067266 4 C s 14 1.883103 1 C s
Vector 106 Occ=0.000000D+00 E= 1.197718D+00
MO Center= -1.1D-01, 1.8D-01, -6.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.945866 4 C s 184 8.789334 7 N s
68 -7.522010 3 N s 10 -6.824712 1 C s
155 -5.689412 6 N s 11 -5.424540 1 C px
99 -5.188544 4 C py 188 3.335301 7 N s
159 -2.790170 6 N s 69 -2.770078 3 N px
Vector 107 Occ=0.000000D+00 E= 1.218003D+00
MO Center= -9.2D-02, 3.1D-01, 5.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.866213 1 C s 68 -3.984434 3 N s
97 3.892134 4 C s 157 -2.968050 6 N py
41 -1.915715 2 O py 74 1.790657 3 N py
11 -1.778979 1 C px 12 1.706319 1 C py
6 -1.644169 1 C s 102 1.622532 4 C px
Vector 108 Occ=0.000000D+00 E= 1.225799D+00
MO Center= -3.6D-01, 1.6D+00, 2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -6.702698 4 C s 68 6.243090 3 N s
184 -3.289873 7 N s 155 2.916006 6 N s
11 2.714513 1 C px 156 -2.413800 6 N px
12 -2.034869 1 C py 126 1.863947 5 O s
10 -1.767387 1 C s 129 1.753823 5 O pz
Vector 109 Occ=0.000000D+00 E= 1.251683D+00
MO Center= -1.7D-01, 1.7D+00, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.102739 4 C s 188 4.638503 7 N s
126 -4.137105 5 O s 101 3.582531 4 C s
14 -3.139168 1 C s 157 -3.028862 6 N py
72 -2.593031 3 N s 127 -2.467487 5 O px
159 -2.407621 6 N s 39 2.222986 2 O s
Vector 110 Occ=0.000000D+00 E= 1.262362D+00
MO Center= 1.2D-01, 7.8D-04, 7.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.158082 3 N s 184 5.139207 7 N s
10 5.015253 1 C s 11 -3.998279 1 C px
155 -3.650982 6 N s 97 3.534036 4 C s
72 -2.492819 3 N s 41 -1.802895 2 O py
39 -1.613694 2 O s 156 1.582169 6 N px
Vector 111 Occ=0.000000D+00 E= 1.296497D+00
MO Center= -4.5D-01, -1.3D-02, -8.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.783258 2 O s 126 -7.418173 5 O s
12 7.354869 1 C py 159 -6.423600 6 N s
11 6.069464 1 C px 188 5.091688 7 N s
98 -5.013431 4 C px 155 4.884835 6 N s
68 -4.737124 3 N s 184 -4.718678 7 N s
Vector 112 Occ=0.000000D+00 E= 1.329682D+00
MO Center= 1.6D-01, -4.8D-03, 9.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.877191 1 C s 97 -11.832246 4 C s
159 11.074956 6 N s 188 -9.338121 7 N s
184 8.909456 7 N s 157 6.491163 6 N py
68 -5.231823 3 N s 155 -4.977693 6 N s
12 4.801302 1 C py 72 -4.804638 3 N s
Vector 113 Occ=0.000000D+00 E= 1.348320D+00
MO Center= -2.6D-01, -2.3D-01, -3.8D-04, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 9.521226 1 C py 184 -6.971265 7 N s
126 -6.631188 5 O s 39 6.114587 2 O s
70 5.374369 3 N py 99 5.175794 4 C py
157 -4.274290 6 N py 68 -3.769083 3 N s
97 -3.482889 4 C s 98 3.426430 4 C px
Vector 114 Occ=0.000000D+00 E= 1.375771D+00
MO Center= 4.1D-02, -2.6D-02, -1.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.172075 4 C s 126 -2.748708 5 O s
184 -2.713475 7 N s 39 2.643862 2 O s
159 -1.850857 6 N s 157 -1.824655 6 N py
160 1.696428 6 N px 12 1.650901 1 C py
99 1.296354 4 C py 188 1.157293 7 N s
Vector 115 Occ=0.000000D+00 E= 1.385255D+00
MO Center= -1.4D-01, -1.3D+00, 1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.557279 7 N s 39 -2.791137 2 O s
206 2.693038 8 H s 10 -2.675710 1 C s
157 2.439441 6 N py 11 -2.293981 1 C px
188 1.820445 7 N s 69 1.543052 3 N px
99 1.377632 4 C py 41 -1.197277 2 O py
Vector 116 Occ=0.000000D+00 E= 1.431500D+00
MO Center= 1.2D-01, 1.0D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.036448 1 C s 99 9.103303 4 C py
97 8.993496 4 C s 126 -7.645367 5 O s
68 6.107614 3 N s 6 -5.370679 1 C s
130 -4.966369 5 O s 101 4.584809 4 C s
27 -4.558930 1 C dyy 39 4.559258 2 O s
Vector 117 Occ=0.000000D+00 E= 1.448217D+00
MO Center= -3.4D-01, 2.7D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -5.331122 9 H s 10 5.214875 1 C s
155 -5.228052 6 N s 99 -4.135844 4 C py
69 -4.024599 3 N px 73 -4.022667 3 N px
98 3.486642 4 C px 226 3.416007 10 H s
126 3.356527 5 O s 215 -3.183310 9 H s
Vector 118 Occ=0.000000D+00 E= 1.458443D+00
MO Center= -6.8D-01, 2.4D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 9.178614 4 C py 126 -8.435780 5 O s
156 -5.199810 6 N px 155 5.023691 6 N s
68 4.849086 3 N s 159 3.966406 6 N s
216 -3.915672 9 H s 72 3.378270 3 N s
130 -3.293301 5 O s 39 -3.168994 2 O s
Vector 119 Occ=0.000000D+00 E= 1.490109D+00
MO Center= 2.9D-02, 1.1D-01, 3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.734401 5 O s 159 -6.702497 6 N s
155 -5.829473 6 N s 99 -5.262943 4 C py
184 4.747179 7 N s 98 4.569134 4 C px
10 -2.982361 1 C s 39 -2.946259 2 O s
11 -2.550799 1 C px 156 2.348827 6 N px
Vector 120 Occ=0.000000D+00 E= 1.521754D+00
MO Center= 2.4D-01, 5.3D-01, -4.8D-05, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.281490 7 N s 97 5.136640 4 C s
157 4.030429 6 N py 126 3.656006 5 O s
93 -3.015681 4 C s 114 -2.940195 4 C dyy
186 2.733101 7 N py 12 -2.717077 1 C py
156 -2.511172 6 N px 70 -2.398669 3 N py
Vector 121 Occ=0.000000D+00 E= 1.548222D+00
MO Center= -1.2D-01, 9.5D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.570292 4 C s 101 7.587096 4 C s
159 -6.852146 6 N s 72 -6.630847 3 N s
93 -6.619673 4 C s 126 6.395873 5 O s
111 -5.551529 4 C dxx 70 5.490229 3 N py
188 5.343213 7 N s 10 5.119845 1 C s
Vector 122 Occ=0.000000D+00 E= 1.569846D+00
MO Center= 8.5D-03, -3.1D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.156568 1 C s 72 -5.540239 3 N s
14 5.358042 1 C s 24 -4.489952 1 C dxx
6 -4.199120 1 C s 70 -4.024812 3 N py
68 -4.002641 3 N s 98 -3.768329 4 C px
97 3.557843 4 C s 27 -3.040012 1 C dyy
Vector 123 Occ=0.000000D+00 E= 1.579587D+00
MO Center= -7.2D-02, -4.7D-03, -5.7D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.139082 4 C s 68 -10.316424 3 N s
99 -9.156161 4 C py 69 -8.816282 3 N px
156 6.921358 6 N px 155 -6.143229 6 N s
72 -5.676441 3 N s 10 5.424082 1 C s
12 4.981898 1 C py 215 -4.913560 9 H s
Vector 124 Occ=0.000000D+00 E= 1.598176D+00
MO Center= -2.1D-01, 2.9D-01, -1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.504909 6 N s 97 -6.575208 4 C s
99 6.182628 4 C py 156 -5.378513 6 N px
126 -5.330247 5 O s 159 4.478688 6 N s
188 -4.401686 7 N s 98 -3.695603 4 C px
68 2.964431 3 N s 225 2.738648 10 H s
Vector 125 Occ=0.000000D+00 E= 1.634179D+00
MO Center= 1.6D-01, -1.8D-01, 1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.162161 6 N s 184 4.128324 7 N s
14 -3.251611 1 C s 10 -3.149793 1 C s
101 2.996886 4 C s 156 -2.314961 6 N px
159 -2.227171 6 N s 188 2.131907 7 N s
157 2.061110 6 N py 70 1.958423 3 N py
Vector 126 Occ=0.000000D+00 E= 1.656803D+00
MO Center= 5.3D-02, 6.8D-02, 5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.178977 3 N s 69 4.341149 3 N px
184 -4.110460 7 N s 155 -3.948579 6 N s
11 3.841400 1 C px 39 3.215049 2 O s
72 2.889968 3 N s 99 2.884141 4 C py
126 -2.881029 5 O s 10 -2.815471 1 C s
Vector 127 Occ=0.000000D+00 E= 1.720966D+00
MO Center= 5.3D-01, 9.9D-02, 4.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.430680 7 N s 126 1.588983 5 O s
202 -1.570439 7 N dyz 11 -1.532401 1 C px
173 -1.510655 6 N dyz 188 1.410093 7 N s
10 -1.334418 1 C s 99 -1.283407 4 C py
187 -1.263032 7 N pz 171 -1.190678 6 N dxz
Vector 128 Occ=0.000000D+00 E= 1.740549D+00
MO Center= -1.3D-01, 1.3D+00, -5.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.544417 3 N s 12 -6.362477 1 C py
69 5.615819 3 N px 10 -4.329160 1 C s
39 -3.923579 2 O s 72 3.750006 3 N s
184 3.738358 7 N s 156 -3.052847 6 N px
215 2.959106 9 H s 97 -2.530254 4 C s
Vector 129 Occ=0.000000D+00 E= 1.820250D+00
MO Center= 3.1D-02, -3.9D-02, 1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.968613 3 N s 97 -7.064820 4 C s
10 -4.779393 1 C s 184 3.232042 7 N s
69 2.903257 3 N px 70 -2.859041 3 N py
157 2.736803 6 N py 98 -2.421487 4 C px
159 2.369056 6 N s 64 -2.179804 3 N s
Vector 130 Occ=0.000000D+00 E= 1.841491D+00
MO Center= -5.4D-01, -4.1D-01, -2.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.365338 6 N s 159 -3.373990 6 N s
97 3.314791 4 C s 101 3.143819 4 C s
14 -2.211987 1 C s 83 2.106271 3 N dxy
98 1.882345 4 C px 188 1.759869 7 N s
184 1.589047 7 N s 70 1.504951 3 N py
Vector 131 Occ=0.000000D+00 E= 1.891464D+00
MO Center= 1.7D-01, -1.1D-01, 2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.509581 7 N s 10 -9.974331 1 C s
68 5.631095 3 N s 11 -5.328510 1 C px
14 -5.219044 1 C s 69 5.019863 3 N px
97 -4.146829 4 C s 12 -4.097455 1 C py
101 4.109647 4 C s 185 -4.091098 7 N px
Vector 132 Occ=0.000000D+00 E= 1.934086D+00
MO Center= 3.9D-01, -5.4D-01, 8.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.509108 7 N s 155 -8.784635 6 N s
186 6.235286 7 N py 10 -5.362181 1 C s
157 5.301089 6 N py 188 -4.577680 7 N s
159 4.141239 6 N s 12 -3.814980 1 C py
101 -3.653930 4 C s 180 -3.596637 7 N s
Vector 133 Occ=0.000000D+00 E= 1.961844D+00
MO Center= -5.2D-02, 2.8D-01, -9.2D-04, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.883947 3 N s 155 5.427219 6 N s
184 2.766335 7 N s 12 -2.592565 1 C py
87 -2.378197 3 N dzz 97 -2.331391 4 C s
72 -1.968653 3 N s 64 -1.850178 3 N s
159 -1.857855 6 N s 215 -1.849784 9 H s
Vector 134 Occ=0.000000D+00 E= 1.984707D+00
MO Center= -2.0D-01, 4.5D-01, -6.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.482645 3 N s 155 7.407558 6 N s
184 -3.499491 7 N s 39 2.205039 2 O s
99 2.142841 4 C py 97 -2.130192 4 C s
11 1.867700 1 C px 215 -1.846609 9 H s
113 -1.824997 4 C dxz 156 -1.804093 6 N px
Vector 135 Occ=0.000000D+00 E= 2.020460D+00
MO Center= 2.6D-01, -2.7D-01, 5.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.255422 7 N s 11 -6.173356 1 C px
155 -5.604895 6 N s 185 -5.289785 7 N px
188 3.539832 7 N s 10 -3.469914 1 C s
98 3.206160 4 C px 159 -2.973409 6 N s
156 2.669167 6 N px 157 -2.161029 6 N py
Vector 136 Occ=0.000000D+00 E= 2.035793D+00
MO Center= 2.5D-01, 2.2D-01, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.018560 6 N s 159 -11.923245 6 N s
68 -8.710989 3 N s 188 6.344318 7 N s
72 5.410434 3 N s 101 5.217854 4 C s
184 -4.607504 7 N s 14 -4.318102 1 C s
225 -3.906397 10 H s 160 3.845205 6 N px
Vector 137 Occ=0.000000D+00 E= 2.057687D+00
MO Center= -3.3D-01, -1.0D+00, -3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.967755 6 N s 155 -4.184137 6 N s
184 -4.010950 7 N s 188 -3.111958 7 N s
28 -2.326448 1 C dyz 10 2.132940 1 C s
225 1.853374 10 H s 69 -1.723407 3 N px
185 1.721706 7 N px 73 -1.683702 3 N px
Vector 138 Occ=0.000000D+00 E= 2.127747D+00
MO Center= 6.5D-02, -4.1D-01, 3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.182819 7 N s 10 -3.479999 1 C s
99 3.408112 4 C py 215 3.192241 9 H s
39 -2.876715 2 O s 72 2.680205 3 N s
201 -2.516646 7 N dyy 205 2.358703 8 H s
82 -2.302308 3 N dxx 130 -2.266744 5 O s
Vector 139 Occ=0.000000D+00 E= 2.133830D+00
MO Center= 1.9D-01, 3.6D-01, -5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 5.769931 4 C dyy 159 5.452052 6 N s
215 5.201761 9 H s 188 -4.748538 7 N s
225 4.433904 10 H s 72 3.956764 3 N s
126 -3.801584 5 O s 12 -3.342708 1 C py
39 -3.056672 2 O s 82 -3.066429 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.167808D+00
MO Center= -5.1D-01, -1.0D+00, -9.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.905626 2 O s 205 -5.171389 8 H s
68 4.304831 3 N s 40 3.203091 2 O px
27 -2.868225 1 C dyy 184 2.581618 7 N s
25 -2.121542 1 C dxy 114 2.067063 4 C dyy
10 -1.879129 1 C s 42 1.876254 2 O pz
Vector 141 Occ=0.000000D+00 E= 2.212398D+00
MO Center= 3.5D-01, -7.4D-01, 5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.462026 7 N s 188 -10.133900 7 N s
155 -6.378905 6 N s 159 5.918907 6 N s
68 -4.681199 3 N s 25 4.088537 1 C dxy
180 -3.516553 7 N s 14 3.446976 1 C s
198 -3.172228 7 N dxx 203 -3.010284 7 N dzz
Vector 142 Occ=0.000000D+00 E= 2.227958D+00
MO Center= 4.8D-02, 1.0D+00, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.643909 7 N s 188 -4.707030 7 N s
14 2.849989 1 C s 115 -2.431018 4 C dyz
101 -2.075743 4 C s 159 1.996075 6 N s
99 -1.798005 4 C py 144 -1.782942 5 O dyz
203 -1.695824 7 N dzz 198 -1.671568 7 N dxx
Vector 143 Occ=0.000000D+00 E= 2.252356D+00
MO Center= 3.4D-02, 4.9D-02, 8.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.107632 7 N s 215 3.437887 9 H s
155 -3.379758 6 N s 12 -3.300038 1 C py
43 -3.137464 2 O s 225 2.975872 10 H s
205 -2.803582 8 H s 41 -2.506317 2 O py
11 -2.470603 1 C px 114 2.426761 4 C dyy
Vector 144 Occ=0.000000D+00 E= 2.358593D+00
MO Center= -2.3D-01, -6.1D-01, 2.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.446301 6 N s 159 -5.164472 6 N s
205 -4.552845 8 H s 39 3.879057 2 O s
188 3.403380 7 N s 215 2.867943 9 H s
70 -2.630268 3 N py 25 2.573512 1 C dxy
69 2.313903 3 N px 101 2.249572 4 C s
Vector 145 Occ=0.000000D+00 E= 2.395985D+00
MO Center= 3.2D-03, 3.4D-01, 1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.549871 6 N s 215 5.230185 9 H s
225 -4.569840 10 H s 82 -3.935497 3 N dxx
188 -3.736342 7 N s 72 -3.708068 3 N s
112 3.662616 4 C dxy 39 -3.449756 2 O s
169 3.415526 6 N dxx 64 -3.103067 3 N s
Vector 146 Occ=0.000000D+00 E= 2.537027D+00
MO Center= -1.7D-01, -9.6D-01, 6.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.077248 2 O s 225 -4.028948 10 H s
12 3.826014 1 C py 41 3.184240 2 O py
156 2.756822 6 N px 157 2.725930 6 N py
11 2.410830 1 C px 6 -2.334931 1 C s
27 -2.257554 1 C dyy 215 2.262318 9 H s
Vector 147 Occ=0.000000D+00 E= 2.602476D+00
MO Center= -4.6D-01, -1.3D+00, 6.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.403871 2 O s 25 -3.991656 1 C dxy
12 3.308367 1 C py 205 -2.506798 8 H s
14 2.391936 1 C s 41 2.351996 2 O py
24 -2.312127 1 C dxx 6 -2.057777 1 C s
101 -2.006118 4 C s 184 1.830960 7 N s
Vector 148 Occ=0.000000D+00 E= 2.670543D+00
MO Center= 3.1D-02, 1.3D+00, -4.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.000616 4 C dxy 159 -3.304063 6 N s
25 2.862238 1 C dxy 188 2.616148 7 N s
155 2.343528 6 N s 14 -2.291289 1 C s
101 2.223623 4 C s 126 2.025508 5 O s
172 -1.927153 6 N dyy 141 1.666773 5 O dxy
Vector 149 Occ=0.000000D+00 E= 2.709590D+00
MO Center= -2.8D-01, 1.9D+00, -9.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.719771 5 O s 99 -6.991213 4 C py
128 -6.158402 5 O py 39 -5.926002 2 O s
184 4.991256 7 N s 12 -4.800539 1 C py
93 -4.457882 4 C s 155 -4.077737 6 N s
114 -3.990603 4 C dyy 97 -3.672657 4 C s
Vector 150 Occ=0.000000D+00 E= 2.783490D+00
MO Center= -6.2D-01, -1.9D+00, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.826477 4 C s 39 3.141567 2 O s
68 -3.073921 3 N s 10 2.972102 1 C s
16 -2.847855 1 C py 43 -2.846773 2 O s
14 -2.663915 1 C s 188 2.469511 7 N s
159 -1.706732 6 N s 24 -1.515696 1 C dxx
Vector 151 Occ=0.000000D+00 E= 2.892589D+00
MO Center= -2.0D-01, -2.8D-01, -5.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.541366 1 C pz 5 -1.081991 1 C pz
39 -1.024449 2 O s 96 1.021736 4 C pz
160 -0.989330 6 N px 97 -0.812722 4 C s
226 0.781353 10 H s 92 -0.729448 4 C pz
99 0.624559 4 C py 13 -0.578752 1 C pz
Vector 152 Occ=0.000000D+00 E= 2.925320D+00
MO Center= -2.2D-01, 4.3D-01, -5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.267828 4 C s 14 -1.562366 1 C s
96 -1.560564 4 C pz 16 -1.405671 1 C py
68 -1.268521 3 N s 9 1.081421 1 C pz
92 1.055714 4 C pz 159 -0.974036 6 N s
188 0.890849 7 N s 97 0.799090 4 C s
Vector 153 Occ=0.000000D+00 E= 3.078802D+00
MO Center= 1.7D-01, 5.5D-01, -1.0D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.974576 7 N s 69 4.696139 3 N px
215 4.701751 9 H s 225 -4.693389 10 H s
159 -4.053879 6 N s 156 4.004447 6 N px
188 2.719287 7 N s 11 -2.444912 1 C px
72 1.822682 3 N s 112 -1.785970 4 C dxy
Vector 154 Occ=0.000000D+00 E= 3.198144D+00
MO Center= -5.0D-01, 1.1D+00, -9.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.320097 5 O s 39 4.212262 2 O s
43 -2.811897 2 O s 99 -2.426604 4 C py
143 -2.394563 5 O dyy 140 -2.276539 5 O dxx
145 -2.259563 5 O dzz 130 -2.135353 5 O s
155 -2.030270 6 N s 14 1.548447 1 C s
Vector 155 Occ=0.000000D+00 E= 3.225058D+00
MO Center= -3.5D-01, 3.2D-01, -4.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.724173 3 N px 72 3.729920 3 N s
114 -3.562377 4 C dyy 39 3.111389 2 O s
184 -2.678676 7 N s 215 2.681371 9 H s
99 2.448101 4 C py 27 -2.048935 1 C dyy
43 -1.918567 2 O s 155 1.900549 6 N s
Vector 156 Occ=0.000000D+00 E= 3.232188D+00
MO Center= -6.5D-01, -7.0D-01, -4.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.433392 2 O s 126 -6.963238 5 O s
12 3.208862 1 C py 184 -2.719628 7 N s
43 -2.458256 2 O s 188 2.418507 7 N s
159 -2.327710 6 N s 58 -2.223881 2 O dzz
53 -2.198721 2 O dxx 101 2.180305 4 C s
Vector 157 Occ=0.000000D+00 E= 3.271788D+00
MO Center= -1.3D-01, -4.9D-02, -3.6D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.185315 7 N s 126 2.247641 5 O s
10 -1.841726 1 C s 99 -1.352489 4 C py
20 -1.300436 1 C dxz 155 -1.157425 6 N s
107 1.110029 4 C dxz 12 -1.079685 1 C py
11 -0.982579 1 C px 157 0.938824 6 N py
Vector 158 Occ=0.000000D+00 E= 3.304185D+00
MO Center= -1.6D-01, 5.0D-01, -5.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.702587 5 O s 184 2.452381 7 N s
99 -1.876466 4 C py 72 -1.564523 3 N s
155 -1.557541 6 N s 156 1.503295 6 N px
225 -1.372893 10 H s 68 -1.259533 3 N s
107 -1.254919 4 C dxz 39 -1.215065 2 O s
Vector 159 Occ=0.000000D+00 E= 3.366065D+00
MO Center= -2.2D-01, 4.3D-02, -3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.855817 1 C s 68 -2.672294 3 N s
126 2.472932 5 O s 72 -2.101199 3 N s
39 -2.087554 2 O s 157 2.072939 6 N py
99 -1.850379 4 C py 184 1.795115 7 N s
69 -1.771552 3 N px 155 -1.772308 6 N s
Vector 160 Occ=0.000000D+00 E= 3.395249D+00
MO Center= -3.2D-01, 2.5D-02, -4.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.496335 4 C s 184 5.145499 7 N s
155 -4.701901 6 N s 68 -4.580725 3 N s
99 -4.522823 4 C py 11 -2.970872 1 C px
10 -2.844032 1 C s 69 -1.880933 3 N px
130 1.867587 5 O s 126 1.819251 5 O s
Vector 161 Occ=0.000000D+00 E= 3.429722D+00
MO Center= -2.1D-01, 2.8D-01, -2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.981618 1 C s 155 -1.666472 6 N s
97 1.443434 4 C s 68 -1.350174 3 N s
25 -1.316118 1 C dxy 109 -1.218098 4 C dyz
39 1.208204 2 O s 12 1.077866 1 C py
115 0.958351 4 C dyz 26 0.925654 1 C dxz
Vector 162 Occ=0.000000D+00 E= 3.435008D+00
MO Center= -1.2D-01, -1.7D-03, -1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.755304 1 C s 184 -3.411574 7 N s
97 3.128361 4 C s 126 -3.040781 5 O s
68 -2.646477 3 N s 39 2.447560 2 O s
159 -1.918364 6 N s 12 1.823008 1 C py
114 1.574000 4 C dyy 101 1.475843 4 C s
Vector 163 Occ=0.000000D+00 E= 3.469127D+00
MO Center= -1.8D-01, 3.7D-01, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.599165 6 N s 126 -2.295187 5 O s
184 -2.122970 7 N s 97 -2.063312 4 C s
156 -2.066899 6 N px 98 -1.953626 4 C px
99 1.865120 4 C py 112 1.755110 4 C dxy
114 1.193479 4 C dyy 225 1.185469 10 H s
Vector 164 Occ=0.000000D+00 E= 3.529105D+00
MO Center= -2.1D-01, 4.6D-01, -5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.084704 3 N s 112 -2.786944 4 C dxy
69 2.723670 3 N px 97 -2.721604 4 C s
99 2.436900 4 C py 98 2.068307 4 C px
94 2.000213 4 C px 72 1.886392 3 N s
70 1.641499 3 N py 27 -1.630733 1 C dyy
Vector 165 Occ=0.000000D+00 E= 3.575833D+00
MO Center= 2.8D-02, 2.9D-02, 8.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.940718 1 C s 72 -3.767847 3 N s
69 -3.256963 3 N px 155 -3.220107 6 N s
68 -2.887186 3 N s 215 -2.730180 9 H s
159 2.333764 6 N s 126 2.286539 5 O s
70 1.938530 3 N py 225 1.897360 10 H s
Vector 166 Occ=0.000000D+00 E= 3.598505D+00
MO Center= -2.2D-01, -2.7D-02, -3.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.180487 4 C s 10 -3.539005 1 C s
155 -2.800195 6 N s 70 -2.675990 3 N py
99 -2.578718 4 C py 39 -2.374718 2 O s
215 -2.112280 9 H s 188 2.000345 7 N s
72 -1.985014 3 N s 126 1.765412 5 O s
Vector 167 Occ=0.000000D+00 E= 3.653850D+00
MO Center= 1.4D-01, -2.2D-01, 4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.218513 2 O s 184 -4.159768 7 N s
155 2.655225 6 N s 11 2.079021 1 C px
185 2.028004 7 N px 126 -1.953404 5 O s
25 -1.910871 1 C dxy 7 1.855351 1 C px
159 1.743422 6 N s 41 1.532056 2 O py
Vector 168 Occ=0.000000D+00 E= 3.685340D+00
MO Center= -1.8D-01, -4.1D-02, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.451125 1 C s 184 -4.236769 7 N s
126 -3.964055 5 O s 188 -3.566848 7 N s
159 3.542673 6 N s 215 -2.695613 9 H s
155 2.262570 6 N s 12 2.227049 1 C py
72 -2.030888 3 N s 39 2.020140 2 O s
Vector 169 Occ=0.000000D+00 E= 3.699551D+00
MO Center= -6.9D-03, -2.5D-02, -3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.599866 2 O s 184 -3.312583 7 N s
155 2.164773 6 N s 8 1.821980 1 C py
25 -1.651133 1 C dxy 97 -1.626867 4 C s
11 1.562004 1 C px 156 -1.404659 6 N px
185 1.398587 7 N px 10 -1.230145 1 C s
Vector 170 Occ=0.000000D+00 E= 3.784212D+00
MO Center= -4.0D-01, 3.3D-01, -7.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.906348 5 O s 99 -1.778439 4 C py
68 -1.665478 3 N s 97 1.475433 4 C s
69 -1.278357 3 N px 155 -1.088627 6 N s
128 -0.872652 5 O py 115 -0.852091 4 C dyz
95 -0.817578 4 C py 10 0.768069 1 C s
Vector 171 Occ=0.000000D+00 E= 3.789093D+00
MO Center= -3.7D-01, -2.2D+00, 3.5D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.908417 6 N s 10 2.542706 1 C s
188 -2.429670 7 N s 12 2.152781 1 C py
39 1.895688 2 O s 68 -1.718357 3 N s
190 -1.494180 7 N py 25 -1.474194 1 C dxy
184 -1.320506 7 N s 16 1.254347 1 C py
Vector 172 Occ=0.000000D+00 E= 3.833597D+00
MO Center= -4.1D-02, 5.7D-02, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.551012 3 N s 97 -5.099332 4 C s
99 4.764771 4 C py 155 4.396665 6 N s
69 4.238359 3 N px 126 -3.951320 5 O s
10 -3.652357 1 C s 72 3.438537 3 N s
156 -2.421481 6 N px 12 -2.118450 1 C py
Vector 173 Occ=0.000000D+00 E= 3.914070D+00
MO Center= 4.1D-01, 4.0D-01, 2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.629741 7 N s 97 2.786896 4 C s
39 -2.479251 2 O s 188 2.251038 7 N s
10 -2.184147 1 C s 12 -1.995987 1 C py
111 -1.806282 4 C dxx 226 -1.728768 10 H s
93 -1.640061 4 C s 112 -1.611947 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.969624D+00
MO Center= 1.0D+00, -9.4D-02, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.901303 4 C s 184 1.505533 7 N s
99 -1.420651 4 C py 155 -1.330712 6 N s
68 -1.301609 3 N s 156 1.261328 6 N px
126 1.216503 5 O s 159 -1.192875 6 N s
183 -1.136277 7 N pz 157 1.094528 6 N py
Vector 175 Occ=0.000000D+00 E= 4.022208D+00
MO Center= -4.9D-01, -1.6D+00, 2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.859295 3 N s 184 -3.034912 7 N s
155 2.568824 6 N s 99 2.036266 4 C py
11 1.834138 1 C px 12 -1.754684 1 C py
69 1.538087 3 N px 97 -1.460204 4 C s
188 -1.413395 7 N s 157 -1.219210 6 N py
Vector 176 Occ=0.000000D+00 E= 4.057647D+00
MO Center= -6.3D-01, -4.7D-02, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.181248 3 N s 39 -1.495637 2 O s
70 -1.278762 3 N py 216 1.226928 9 H s
12 -1.127498 1 C py 73 1.063142 3 N px
25 0.989013 1 C dxy 226 -0.991575 10 H s
67 0.961262 3 N pz 71 -0.906731 3 N pz
Vector 177 Occ=0.000000D+00 E= 4.064450D+00
MO Center= -2.3D-01, -3.1D-01, 5.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.275424 1 C dxy 216 1.325726 9 H s
39 -1.220630 2 O s 226 -1.072824 10 H s
10 1.058064 1 C s 73 1.008305 3 N px
184 0.826862 7 N s 41 -0.813216 2 O py
156 0.810388 6 N px 8 -0.760834 1 C py
Vector 178 Occ=0.000000D+00 E= 4.100220D+00
MO Center= 7.1D-01, 8.5D-02, 8.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.340980 3 N s 155 2.149663 6 N s
99 1.864284 4 C py 156 -1.690318 6 N px
126 -1.666934 5 O s 12 -1.478423 1 C py
98 -1.452311 4 C px 97 -1.310315 4 C s
158 -1.220344 6 N pz 154 1.040656 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.124522D+00
MO Center= 4.9D-01, 4.1D-01, 1.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.545895 6 N py 39 -2.071336 2 O s
98 -2.081451 4 C px 184 2.042228 7 N s
70 -1.988015 3 N py 25 1.960427 1 C dxy
12 -1.890939 1 C py 159 1.718570 6 N s
186 1.396557 7 N py 82 -1.223578 3 N dxx
Vector 180 Occ=0.000000D+00 E= 4.186258D+00
MO Center= -5.9D-01, -1.0D+00, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.024074 7 N s 99 -2.105906 4 C py
159 -2.107014 6 N s 72 -2.094711 3 N s
126 2.073617 5 O s 97 1.996638 4 C s
25 -1.906675 1 C dxy 188 1.505880 7 N s
10 -1.493222 1 C s 27 -1.347771 1 C dyy
Vector 181 Occ=0.000000D+00 E= 4.214404D+00
MO Center= 5.3D-01, -4.5D-02, 8.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.770580 6 N s 68 4.496590 3 N s
99 2.935979 4 C py 69 2.667461 3 N px
156 -2.480038 6 N px 114 -2.445870 4 C dyy
95 1.918178 4 C py 93 -1.819065 4 C s
226 1.561831 10 H s 184 1.495309 7 N s
Vector 182 Occ=0.000000D+00 E= 4.285248D+00
MO Center= -8.4D-01, -6.8D-01, 3.3D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
70 2.743471 3 N py 11 -2.284921 1 C px
39 -2.162741 2 O s 10 1.958604 1 C s
83 1.407968 3 N dxy 98 1.372730 4 C px
72 -1.349288 3 N s 157 -1.320845 6 N py
68 -1.303168 3 N s 74 1.236282 3 N py
Vector 183 Occ=0.000000D+00 E= 4.323222D+00
MO Center= 3.8D-01, 5.7D-01, 2.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.817272 4 C s 68 -5.183729 3 N s
69 -3.865580 3 N px 156 3.180547 6 N px
155 -2.983014 6 N s 99 -2.935999 4 C py
114 2.757004 4 C dyy 10 2.247899 1 C s
12 1.820403 1 C py 216 -1.699445 9 H s
Vector 184 Occ=0.000000D+00 E= 4.868779D+00
MO Center= 1.0D-01, -8.3D-02, 1.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.320599 3 N dyz 196 0.898793 7 N dyz
86 -0.887451 3 N dyz 167 0.878124 6 N dyz
173 -0.767471 6 N dyz 202 -0.754471 7 N dyz
194 0.741303 7 N dxz 184 -0.545661 7 N s
200 -0.526038 7 N dxz 11 0.422861 1 C px
Vector 185 Occ=0.000000D+00 E= 4.904591D+00
MO Center= 8.7D-01, -9.1D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.532919 7 N s 6 -2.112163 1 C s
24 -1.683135 1 C dxx 27 -1.380580 1 C dyy
181 -1.273200 7 N px 185 -1.248512 7 N px
7 -1.162653 1 C px 198 1.066403 7 N dxx
165 -1.016341 6 N dxz 11 -0.990342 1 C px
Vector 186 Occ=0.000000D+00 E= 4.911082D+00
MO Center= 8.3D-01, -3.4D-01, 9.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.709717 7 N s 6 2.615178 1 C s
24 2.061223 1 C dxx 27 1.702607 1 C dyy
185 1.688914 7 N px 181 1.550568 7 N px
198 -1.410496 7 N dxx 7 1.350779 1 C px
68 1.328499 3 N s 10 -1.289948 1 C s
Vector 187 Occ=0.000000D+00 E= 4.952088D+00
MO Center= 6.6D-01, -6.4D-01, 1.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.627826 7 N dyz 202 -1.242069 7 N dyz
194 -0.824031 7 N dxz 80 -0.680035 3 N dyz
86 0.608629 3 N dyz 200 0.601805 7 N dxz
28 0.556372 1 C dyz 187 -0.468159 7 N pz
158 0.458064 6 N pz 78 -0.367710 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.975476D+00
MO Center= -4.8D-02, -5.7D-02, -5.9D-04, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.786960 1 C s 184 -3.214925 7 N s
97 -2.980755 4 C s 155 2.529488 6 N s
93 1.683774 4 C s 66 -1.439038 3 N py
95 -1.340899 4 C py 186 -1.323471 7 N py
157 -1.235825 6 N py 83 -1.187805 3 N dxy
Vector 189 Occ=0.000000D+00 E= 4.998477D+00
MO Center= 3.6D-01, 3.6D-01, 2.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.324962 6 N dyz 173 -1.055804 6 N dyz
80 -0.954713 3 N dyz 155 -0.893973 6 N s
86 0.872009 3 N dyz 184 0.859534 7 N s
159 0.831267 6 N s 68 -0.770880 3 N s
97 0.765578 4 C s 165 0.708642 6 N dxz
Vector 190 Occ=0.000000D+00 E= 5.033837D+00
MO Center= -6.8D-01, 1.8D-02, -8.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.533858 3 N dxz 84 -1.404701 3 N dxz
188 0.887393 7 N s 159 -0.773709 6 N s
80 -0.705985 3 N dyz 28 0.672409 1 C dyz
39 -0.667470 2 O s 86 0.647782 3 N dyz
155 0.616112 6 N s 115 -0.521786 4 C dyz
Vector 191 Occ=0.000000D+00 E= 5.077975D+00
MO Center= 5.8D-01, 7.4D-02, 6.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.265918 6 N dxz 171 -1.188738 6 N dxz
200 1.052624 7 N dxz 194 -1.040073 7 N dxz
188 -0.762943 7 N s 26 0.745403 1 C dxz
159 0.734343 6 N s 157 0.714722 6 N py
68 0.693293 3 N s 78 0.674618 3 N dxz
Vector 192 Occ=0.000000D+00 E= 5.095555D+00
MO Center= 1.7D-01, 4.1D-01, 1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.697911 3 N s 184 3.546353 7 N s
97 -2.412307 4 C s 188 -2.166597 7 N s
157 2.148206 6 N py 10 -1.949336 1 C s
159 1.957585 6 N s 186 1.758527 7 N py
126 1.425087 5 O s 155 -1.370191 6 N s
Vector 193 Occ=0.000000D+00 E= 5.117536D+00
MO Center= -4.4D-01, -1.1D+00, 8.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.082038 3 N s 97 -1.938784 4 C s
155 1.892793 6 N s 10 -1.857320 1 C s
184 1.394112 7 N s 38 -0.992085 2 O pz
12 -0.874717 1 C py 34 0.805372 2 O pz
215 -0.778090 9 H s 188 0.752678 7 N s
Vector 194 Occ=0.000000D+00 E= 5.125512D+00
MO Center= -3.2D-01, -1.2D-01, -3.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.588420 7 N s 10 -1.978570 1 C s
215 -1.572118 9 H s 68 -1.365918 3 N s
65 -1.207458 3 N px 69 -1.040620 3 N px
82 1.021181 3 N dxx 25 -0.997847 1 C dxy
93 0.925824 4 C s 11 -0.890820 1 C px
Vector 195 Occ=0.000000D+00 E= 5.149253D+00
MO Center= 6.1D-01, 3.7D-01, 6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.368688 3 N s 155 -2.396189 6 N s
170 2.127350 6 N dxy 157 -1.874910 6 N py
98 1.679736 4 C px 126 -1.539910 5 O s
14 1.501614 1 C s 101 -1.494774 4 C s
156 1.290371 6 N px 93 1.279955 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206223D+00
MO Center= -2.8D-01, 2.0D+00, -1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.450491 5 O pz 121 -1.173690 5 O pz
68 -1.085617 3 N s 129 -0.853330 5 O pz
184 -0.712152 7 N s 97 0.680697 4 C s
171 0.508590 6 N dxz 133 0.500194 5 O pz
104 -0.469787 4 C pz 165 -0.412725 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.241646D+00
MO Center= 9.9D-02, 4.0D-02, 6.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.054077 7 N s 83 -2.043868 3 N dxy
170 -1.985905 6 N dxy 126 1.971008 5 O s
12 -1.943342 1 C py 99 -1.736346 4 C py
199 -1.704620 7 N dxy 185 -1.654706 7 N px
11 -1.484068 1 C px 155 -1.453038 6 N s
Vector 198 Occ=0.000000D+00 E= 5.277424D+00
MO Center= 7.3D-01, -1.5D-01, 9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.286412 6 N s 184 -5.643318 7 N s
186 -2.582151 7 N py 159 -2.455750 6 N s
39 1.980198 2 O s 12 1.912799 1 C py
188 1.660675 7 N s 199 1.485198 7 N dxy
99 1.327274 4 C py 11 1.298039 1 C px
Vector 199 Occ=0.000000D+00 E= 5.307247D+00
MO Center= -5.7D-01, -1.9D-01, -6.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.259132 6 N s 188 -3.222628 7 N s
68 -2.829536 3 N s 101 -2.838897 4 C s
83 -2.697369 3 N dxy 14 2.291542 1 C s
97 -2.033638 4 C s 93 1.972818 4 C s
11 1.530980 1 C px 185 1.421583 7 N px
Vector 200 Occ=0.000000D+00 E= 5.331712D+00
MO Center= 6.4D-01, 2.0D-01, 7.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.233687 7 N s 155 2.217596 6 N s
99 2.052873 4 C py 126 -1.518783 5 O s
156 -1.256300 6 N px 130 -1.073323 5 O s
186 -1.049166 7 N py 157 -1.012715 6 N py
172 -0.994300 6 N dyy 85 -0.947837 3 N dyy
Vector 201 Occ=0.000000D+00 E= 5.393814D+00
MO Center= -3.3D-01, 1.1D+00, -8.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.339505 1 C s 188 -2.135900 7 N s
159 1.570895 6 N s 14 1.526773 1 C s
216 -1.223849 9 H s 11 1.197410 1 C px
6 -1.172320 1 C s 101 -1.161947 4 C s
73 -1.108831 3 N px 70 -1.099113 3 N py
Vector 202 Occ=0.000000D+00 E= 5.593885D+00
MO Center= 8.1D-01, -3.8D-01, 1.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.357739 7 N s 155 -3.700274 6 N s
159 3.029892 6 N s 25 2.711674 1 C dxy
188 -2.722130 7 N s 101 -1.874901 4 C s
180 -1.878442 7 N s 97 -1.794938 4 C s
225 1.684627 10 H s 199 1.497272 7 N dxy
Vector 203 Occ=0.000000D+00 E= 5.746635D+00
MO Center= -6.8D-02, 1.6D-01, -1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.607484 7 N s 215 2.324107 9 H s
159 -2.306626 6 N s 72 2.268233 3 N s
112 -2.151716 4 C dxy 65 1.723172 3 N px
152 1.577035 6 N px 225 -1.578257 10 H s
10 -1.389342 1 C s 69 1.379041 3 N px
Vector 204 Occ=0.000000D+00 E= 5.791122D+00
MO Center= 1.2D-01, -6.2D-02, 2.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.039740 4 C dxy 184 -1.916695 7 N s
159 1.697657 6 N s 83 -1.507477 3 N dxy
170 -1.511978 6 N dxy 25 1.363469 1 C dxy
94 -1.354955 4 C px 98 -1.350617 4 C px
66 -1.218688 3 N py 153 1.145321 6 N py
Vector 205 Occ=0.000000D+00 E= 5.796222D+00
MO Center= -4.1D-02, -5.1D-01, 4.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.081948 4 C s 12 1.863746 1 C py
184 -1.549378 7 N s 69 -1.487422 3 N px
68 -1.469864 3 N s 10 1.384009 1 C s
114 -1.270392 4 C dyy 215 -1.244492 9 H s
112 1.189389 4 C dxy 82 1.101120 3 N dxx
Vector 206 Occ=0.000000D+00 E= 5.962033D+00
MO Center= -1.8D-01, -7.0D-01, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.363567 6 N s 27 -2.119999 1 C dyy
68 1.879437 3 N s 7 1.628403 1 C px
11 1.503580 1 C px 112 1.394482 4 C dxy
69 1.332513 3 N px 184 -1.313935 7 N s
188 -1.318137 7 N s 72 1.294044 3 N s
Vector 207 Occ=0.000000D+00 E= 6.020873D+00
MO Center= -1.0D-01, 2.9D-01, -1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 3.770152 9 H s 68 -3.409210 3 N s
225 -3.055941 10 H s 155 2.651369 6 N s
82 -2.333406 3 N dxx 72 1.949131 3 N s
170 1.953208 6 N dxy 159 -1.873695 6 N s
69 1.842085 3 N px 184 1.696927 7 N s
Vector 208 Occ=0.000000D+00 E= 6.288498D+00
MO Center= -5.6D-01, -1.4D+00, 1.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.200577 1 C dxy 37 -1.966613 2 O py
27 1.558939 1 C dyy 8 -1.540524 1 C py
155 -1.438056 6 N s 7 -1.244750 1 C px
93 1.250963 4 C s 68 -1.199649 3 N s
54 -1.141666 2 O dxy 114 1.137548 4 C dyy
Vector 209 Occ=0.000000D+00 E= 6.576126D+00
MO Center= -3.1D-01, 1.6D+00, -1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.313776 4 C dyy 95 2.805771 4 C py
124 2.330075 5 O py 93 1.881180 4 C s
25 -1.675050 1 C dxy 143 -1.648377 5 O dyy
155 -1.554740 6 N s 112 -1.540013 4 C dxy
126 -1.383729 5 O s 128 1.344303 5 O py
Vector 210 Occ=0.000000D+00 E= 6.844942D+00
MO Center= -3.6D-01, 2.4D+00, -1.2D-01, r^2= 4.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.867281 5 O dxz 142 -0.973146 5 O dxz
113 0.494965 4 C dxz 138 0.397285 5 O dyz
134 -0.222717 5 O dxx 139 0.218871 5 O dzz
86 0.214785 3 N dyz 144 -0.209484 5 O dyz
173 -0.171917 6 N dyz 158 -0.143241 6 N pz
Vector 211 Occ=0.000000D+00 E= 6.900101D+00
MO Center= -8.2D-01, -1.8D+00, -1.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.014008 1 C dxy 52 0.824357 2 O dzz
49 0.804270 2 O dxz 11 -0.779507 1 C px
39 -0.746971 2 O s 48 0.727785 2 O dxy
47 -0.653162 2 O dxx 54 -0.649137 2 O dxy
184 0.585160 7 N s 58 -0.541171 2 O dzz
Vector 212 Occ=0.000000D+00 E= 6.906943D+00
MO Center= -3.9D-01, 2.0D+00, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.168481 4 C dyy 134 -0.895072 5 O dxx
139 0.846494 5 O dzz 112 -0.806236 4 C dxy
126 -0.764250 5 O s 95 0.716266 4 C py
68 -0.601945 3 N s 145 -0.598197 5 O dzz
111 -0.591260 4 C dxx 85 0.578347 3 N dyy
Vector 213 Occ=0.000000D+00 E= 6.954126D+00
MO Center= -8.6D-01, -2.1D+00, -5.9D-03, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.573092 2 O dyz 49 1.087272 2 O dxz
57 -1.069879 2 O dyz 55 -0.760826 2 O dxz
68 -0.710816 3 N s 28 -0.615389 1 C dyz
48 -0.466163 2 O dxy 42 -0.423824 2 O pz
184 0.406293 7 N s 159 -0.385010 6 N s
Vector 214 Occ=0.000000D+00 E= 7.088902D+00
MO Center= -3.6D-01, 2.4D+00, -1.1D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.951274 5 O dyz 144 -1.446834 5 O dyz
115 -1.070547 4 C dyz 129 0.527076 5 O pz
114 0.410922 4 C dyy 136 -0.396861 5 O dxz
184 0.366206 7 N s 142 0.295471 5 O dxz
155 -0.292984 6 N s 84 -0.284973 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.152824D+00
MO Center= -8.6D-01, -2.1D+00, -5.6D-03, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.374216 2 O s 40 1.674108 2 O px
27 -1.643788 1 C dyy 205 -1.513515 8 H s
49 -1.275373 2 O dxz 184 1.275716 7 N s
25 1.033384 1 C dxy 55 1.001683 2 O dxz
6 -0.930620 1 C s 47 -0.790581 2 O dxx
Vector 216 Occ=0.000000D+00 E= 7.290024D+00
MO Center= -7.0D-01, -6.9D-01, -4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.775580 2 O s 126 2.602985 5 O s
159 -1.589162 6 N s 41 1.565545 2 O py
24 -1.490053 1 C dxx 6 -1.325967 1 C s
128 -1.274855 5 O py 114 -1.174397 4 C dyy
111 -1.140159 4 C dxx 25 -1.114121 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.303106D+00
MO Center= -3.5D-01, 2.4D+00, -1.2D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.619533 4 C dxy 135 -1.828151 5 O dxy
141 1.723383 5 O dxy 127 -0.984128 5 O px
184 -0.977824 7 N s 159 0.814271 6 N s
151 0.653205 6 N s 39 -0.603704 2 O s
64 -0.584870 3 N s 72 -0.564002 3 N s
Vector 218 Occ=0.000000D+00 E= 7.363668D+00
MO Center= -5.5D-01, 5.2D-01, -6.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.967250 5 O s 39 -5.108244 2 O s
114 -2.796075 4 C dyy 99 -2.673157 4 C py
128 -2.631185 5 O py 12 -2.497703 1 C py
184 1.841804 7 N s 93 -1.568164 4 C s
111 -1.364297 4 C dxx 24 1.258419 1 C dxx
Vector 219 Occ=0.000000D+00 E= 7.431223D+00
MO Center= -8.4D-01, -1.8D+00, -1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.796592 5 O s 188 2.487033 7 N s
41 -2.378039 2 O py 101 2.135238 4 C s
54 -1.957314 2 O dxy 159 -1.955174 6 N s
11 -1.930789 1 C px 14 -1.877597 1 C s
39 -1.830234 2 O s 27 1.790067 1 C dyy
Vector 220 Occ=0.000000D+00 E= 8.786822D+00
MO Center= -2.5D-01, -7.8D-01, 1.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.167490 1 C s 6 5.530102 1 C s
97 3.729437 4 C s 18 -3.064730 1 C dxx
23 -3.061627 1 C dzz 21 -3.027992 1 C dyy
24 -2.952842 1 C dxx 27 -2.916267 1 C dyy
29 -2.879584 1 C dzz 93 1.848883 4 C s
Vector 221 Occ=0.000000D+00 E= 8.862483D+00
MO Center= -1.3D-01, 1.1D+00, -7.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.861502 4 C s 93 5.457243 4 C s
159 -3.577720 6 N s 114 -3.173687 4 C dyy
188 3.103615 7 N s 108 -3.036786 4 C dyy
110 -3.007337 4 C dzz 105 -2.979186 4 C dxx
116 -2.812906 4 C dzz 111 -2.772448 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272779D+01
MO Center= 1.0D+00, -2.3D-01, 1.3D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.151982 7 N s 155 -5.872614 6 N s
188 -4.967081 7 N s 180 4.942172 7 N s
159 4.416876 6 N s 151 -3.844582 6 N s
14 2.752318 1 C s 197 -2.511477 7 N dzz
192 -2.497618 7 N dxx 195 -2.437564 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281305D+01
MO Center= -9.7D-01, 1.6D-01, -1.3D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.611759 3 N s 64 6.456857 3 N s
81 -3.282556 3 N dzz 79 -3.236935 3 N dyy
76 -3.207969 3 N dxx 82 -3.045199 3 N dxx
85 -2.942955 3 N dyy 87 -2.806393 3 N dzz
72 -1.901069 3 N s 60 -1.887851 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288242D+01
MO Center= 1.0D+00, 3.0D-02, 1.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.250155 6 N s 155 5.264004 6 N s
180 4.604302 7 N s 184 4.023233 7 N s
166 -2.557669 6 N dyy 168 -2.514295 6 N dzz
163 -2.472413 6 N dxx 172 -2.181424 6 N dyy
195 -2.134070 7 N dyy 169 -2.111244 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767522D+01
MO Center= -8.0D-01, -1.4D+00, -2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.042353 2 O s 39 6.041493 2 O s
122 3.130852 5 O s 47 -3.059673 2 O dxx
50 -3.051440 2 O dyy 52 -3.059792 2 O dzz
56 -2.587091 2 O dyy 53 -2.563489 2 O dxx
58 -2.569600 2 O dzz 43 -2.471685 2 O s
Vector 226 Occ=0.000000D+00 E= 1.776229D+01
MO Center= -4.4D-01, 1.7D+00, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.604769 5 O s 122 6.837558 5 O s
39 -3.434142 2 O s 137 -3.068482 5 O dyy
134 -3.048111 5 O dxx 139 -3.054641 5 O dzz
35 -2.948597 2 O s 99 -2.774990 4 C py
140 -2.704585 5 O dxx 145 -2.691881 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.577411D+01
MO Center= -1.1D-01, 1.2D+00, -7.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.290154 4 C s 93 5.119533 4 C s
89 -4.512671 4 C s 159 -3.954532 6 N s
111 -3.346092 4 C dxx 116 -3.338766 4 C dzz
114 -3.230099 4 C dyy 188 3.193904 7 N s
110 -2.844102 4 C dzz 105 -2.750287 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587281D+01
MO Center= -2.6D-01, -9.0D-01, 1.6D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.764420 1 C s 6 5.263255 1 C s
2 -4.525914 1 C s 97 3.572759 4 C s
29 -3.337897 1 C dzz 27 -3.234690 1 C dyy
24 -3.157661 1 C dxx 23 -2.855100 1 C dzz
188 -2.794006 7 N s 18 -2.734457 1 C dxx
Vector 229 Occ=0.000000D+00 E= 5.025650D+01
MO Center= 6.9D-01, -3.4D-01, 9.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.958469 7 N s 180 4.207684 7 N s
188 -3.550645 7 N s 176 -3.502477 7 N s
68 3.352185 3 N s 155 3.060534 6 N s
151 2.594381 6 N s 201 -2.178599 7 N dyy
203 -2.119521 7 N dzz 175 2.084646 7 N s
Vector 230 Occ=0.000000D+00 E= 5.116771D+01
MO Center= 7.7D-01, 3.0D-02, 9.7D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.143870 6 N s 184 -6.903412 7 N s
188 5.289286 7 N s 159 -4.900608 6 N s
68 3.791204 3 N s 147 -3.211311 6 N s
151 3.151748 6 N s 180 -2.821865 7 N s
14 -2.744073 1 C s 101 2.755250 4 C s
Vector 231 Occ=0.000000D+00 E= 5.132778D+01
MO Center= -3.9D-01, 2.8D-01, -5.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.946079 3 N s 155 -4.426344 6 N s
64 4.102993 3 N s 60 -3.818710 3 N s
159 3.711365 6 N s 82 -2.900369 3 N dxx
72 -2.748052 3 N s 85 -2.691805 3 N dyy
151 -2.581538 6 N s 87 -2.512665 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.703793D+01
MO Center= -5.0D-01, 1.2D+00, -9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.298837 5 O s 122 4.393280 5 O s
118 -3.727704 5 O s 39 2.828522 2 O s
35 2.742644 2 O s 117 2.333841 5 O s
31 -2.220671 2 O s 140 -2.194921 5 O dxx
145 -2.190139 5 O dzz 143 -2.133920 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.739726D+01
MO Center= -7.5D-01, -9.7D-01, -4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.287107 2 O s 126 -4.781550 5 O s
35 4.421775 2 O s 31 -3.759086 2 O s
184 -2.994209 7 N s 122 -2.469629 5 O s
30 2.340736 2 O s 43 -2.323425 2 O s
53 -2.248289 2 O dxx 56 -2.257616 2 O dyy
center of mass
--------------
x = -0.18168096 y = 0.10122230 z = -0.01335310
moments of inertia (a.u.)
------------------
804.209221886501 -61.612917678191 -24.967297603317
-61.612917678191 240.353550715706 30.138507407122
-24.967297603317 30.138507407122 1034.497035512344
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.090556 4.713581 4.713581 -9.517717
1 0 1 0 -1.325731 -2.520847 -2.520847 3.715963
1 0 0 1 0.227091 0.295135 0.295135 -0.363180
2 2 0 0 -25.569751 -79.492811 -79.492811 133.415870
2 1 1 0 2.840398 -15.762269 -15.762269 34.364936
2 1 0 1 0.164589 -6.762458 -6.762458 13.689504
2 0 2 0 -33.731713 -224.924629 -224.924629 416.117545
2 0 1 1 -1.485357 7.995654 7.995654 -17.476665
2 0 0 2 -29.656877 -16.384352 -16.384352 3.111827
Line search:
step= 1.00 grad=-1.1D-03 hess= 9.0D-05 energy= -392.706563 mode=restrict
new step= 4.00 predicted energy= -392.708407
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 C 6.0000 -0.28394776 -0.98760437 0.05613016
2 O 8.0000 -0.90648333 -2.15632147 0.07596706
3 N 7.0000 -0.99159525 0.16726771 -0.15338715
4 C 6.0000 -0.10410092 1.24864093 -0.09957606
5 O 8.0000 -0.35925879 2.42869695 -0.18945973
6 N 7.0000 1.07789622 0.60244513 0.12981477
7 N 7.0000 0.96632674 -0.77854660 0.21118181
8 H 1.0000 -0.30036469 -2.83526687 0.35017133
9 H 1.0000 -1.98399920 0.28294313 -0.24071140
10 H 1.0000 1.98453289 1.02799357 0.12751802
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.8230890490
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.1774330321 4.0800256412 0.7211708522
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1506.4
Time prior to 1st pass: 1506.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.6955601447 -6.96D+02 1.53D-03 8.66D-02 1513.3
d= 0,ls=0.0,diis 2 -392.7076571170 -1.21D-02 2.93D-04 2.79D-03 1520.2
d= 0,ls=0.0,diis 3 -392.7081098544 -4.53D-04 8.57D-05 1.41D-03 1527.3
d= 0,ls=0.0,diis 4 -392.7082308843 -1.21D-04 3.85D-05 1.39D-04 1534.2
d= 0,ls=0.0,diis 5 -392.7082453746 -1.45D-05 1.35D-05 2.05D-05 1541.1
d= 0,ls=0.0,diis 6 -392.7082476040 -2.23D-06 4.67D-06 1.85D-06 1548.0
d= 0,ls=0.0,diis 7 -392.7082478229 -2.19D-07 1.68D-06 1.11D-07 1555.8
Total DFT energy = -392.708247822919
One electron energy = -1134.725018206375
Coulomb energy = 489.026803589875
Exchange-Corr. energy = -49.833122255400
Nuclear repulsion energy = 302.823089048981
Numeric. integr. density = 51.999984790228
Total iterative time = 49.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970470D+01
MO Center= -9.1D-01, -2.2D+00, 7.6D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553994 2 O s 31 0.464381 2 O s
39 0.025168 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960216D+01
MO Center= -3.6D-01, 2.4D+00, -1.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553998 5 O s 118 0.464462 5 O s
126 0.029519 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482365D+01
MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458881 6 N s
155 0.039619 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481844D+01
MO Center= -9.9D-01, 1.7D-01, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560313 3 N s 60 0.458891 3 N s
68 0.037723 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479207D+01
MO Center= 9.7D-01, -7.8D-01, 2.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560342 7 N s 176 0.458855 7 N s
184 0.041305 7 N s 188 -0.029046 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069585D+01
MO Center= -2.8D-01, -9.9D-01, 5.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566480 1 C s 2 0.453264 1 C s
10 0.069463 1 C s 6 0.027966 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069042D+01
MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566511 4 C s 89 0.453301 4 C s
97 0.068462 4 C s 93 0.026731 4 C s
Vector 8 Occ=2.000000D+00 E=-1.264562D+00
MO Center= -4.9D-01, -1.5D+00, 8.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.419087 2 O s 39 0.259527 2 O s
6 0.209320 1 C s 31 -0.143244 2 O s
64 0.141700 3 N s 180 0.136343 7 N s
151 0.116927 6 N s 10 0.098778 1 C s
30 -0.092217 2 O s 2 -0.087990 1 C s
Vector 9 Occ=2.000000D+00 E=-1.210414D+00
MO Center= -7.0D-02, 1.7D-01, 5.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.256012 2 O s 151 -0.241391 6 N s
122 -0.213456 5 O s 93 -0.210004 4 C s
39 0.186151 2 O s 64 -0.176155 3 N s
126 -0.163635 5 O s 180 -0.145223 7 N s
97 -0.096774 4 C s 89 0.089292 4 C s
Vector 10 Occ=2.000000D+00 E=-1.146219D+00
MO Center= -4.8D-02, 1.3D+00, -7.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.403337 5 O s 126 0.269346 5 O s
180 -0.197025 7 N s 151 -0.156341 6 N s
118 -0.138921 5 O s 93 0.122950 4 C s
35 0.114285 2 O s 95 0.112892 4 C py
91 0.095544 4 C py 124 -0.090696 5 O py
Vector 11 Occ=2.000000D+00 E=-1.045414D+00
MO Center= -3.4D-01, 1.3D-01, -4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.420737 3 N s 151 -0.232753 6 N s
68 0.183996 3 N s 180 -0.172091 7 N s
60 -0.144468 3 N s 155 -0.122707 6 N s
184 -0.096715 7 N s 59 -0.093065 3 N s
147 0.082042 6 N s 122 -0.078139 5 O s
Vector 12 Occ=2.000000D+00 E=-9.429443D-01
MO Center= 5.3D-01, -3.1D-04, 8.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302841 6 N s 180 -0.294162 7 N s
6 -0.219148 1 C s 122 -0.140898 5 O s
155 0.138886 6 N s 93 0.136185 4 C s
184 -0.117981 7 N s 35 0.111747 2 O s
147 -0.101732 6 N s 176 0.099377 7 N s
Vector 13 Occ=2.000000D+00 E=-7.780436D-01
MO Center= -2.8D-01, -6.3D-01, 3.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.203772 2 O py 93 -0.184176 4 C s
6 0.163992 1 C s 66 -0.156147 3 N py
33 0.137578 2 O py 7 -0.136395 1 C px
41 0.129533 2 O py 152 0.121466 6 N px
205 -0.117590 8 H s 151 0.113306 6 N s
Vector 14 Occ=2.000000D+00 E=-7.577652D-01
MO Center= -1.9D-01, -1.3D-02, -2.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.213535 1 C s 93 0.183834 4 C s
65 0.165352 3 N px 180 -0.160704 7 N s
215 -0.151198 9 H s 152 -0.150167 6 N px
64 -0.139491 3 N s 37 0.120336 2 O py
68 -0.119413 3 N s 61 0.114745 3 N px
Vector 15 Occ=2.000000D+00 E=-6.658296D-01
MO Center= -3.5D-01, -4.5D-01, 9.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.206587 1 C py 66 -0.171924 3 N py
93 -0.156964 4 C s 182 0.139421 7 N py
37 -0.136963 2 O py 4 0.133996 1 C py
153 -0.127965 6 N py 126 0.125114 5 O s
65 0.123895 3 N px 122 0.119533 5 O s
Vector 16 Occ=2.000000D+00 E=-6.377555D-01
MO Center= -2.4D-02, -5.5D-01, 6.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.192406 2 O py 153 -0.177095 6 N py
66 0.139405 3 N py 33 0.129690 2 O py
205 -0.127480 8 H s 41 0.123861 2 O py
6 -0.116868 1 C s 149 -0.116194 6 N py
182 0.115517 7 N py 94 -0.114247 4 C px
Vector 17 Occ=2.000000D+00 E=-5.998455D-01
MO Center= -2.8D-02, 6.4D-02, -3.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.159536 6 N px 9 0.151043 1 C pz
65 -0.148907 3 N px 96 0.131350 4 C pz
225 -0.123068 10 H s 67 0.121211 3 N pz
38 0.114156 2 O pz 183 0.111508 7 N pz
148 -0.107431 6 N px 154 0.106084 6 N pz
Vector 18 Occ=2.000000D+00 E=-5.902676D-01
MO Center= -8.9D-02, 1.7D-01, -9.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178528 6 N px 94 -0.168457 4 C px
65 0.166230 3 N px 215 -0.124987 9 H s
148 0.118828 6 N px 9 0.117945 1 C pz
225 0.118402 10 H s 67 0.117664 3 N pz
38 0.116743 2 O pz 90 -0.112092 4 C px
Vector 19 Occ=2.000000D+00 E=-5.336756D-01
MO Center= -5.1D-01, 6.7D-01, -8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.258451 5 O s 124 0.246223 5 O py
36 0.224195 2 O px 122 0.203141 5 O s
40 0.173375 2 O px 120 0.174059 5 O py
95 -0.170783 4 C py 128 0.157866 5 O py
32 0.152974 2 O px 39 -0.150531 2 O s
Vector 20 Occ=2.000000D+00 E=-5.152591D-01
MO Center= -3.7D-01, -1.8D-01, -1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.263555 2 O pz 42 0.226088 2 O pz
34 0.176374 2 O pz 96 -0.161876 4 C pz
124 -0.127639 5 O py 125 -0.117645 5 O pz
126 -0.116899 5 O s 154 -0.114261 6 N pz
39 -0.111701 2 O s 92 -0.102086 4 C pz
Vector 21 Occ=2.000000D+00 E=-5.082390D-01
MO Center= -4.7D-01, -4.5D-01, 2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.264326 2 O px 40 0.212105 2 O px
32 0.179704 2 O px 39 -0.164591 2 O s
124 -0.150466 5 O py 38 -0.122076 2 O pz
126 -0.118842 5 O s 42 -0.114242 2 O pz
95 0.113743 4 C py 122 -0.108363 5 O s
Vector 22 Occ=2.000000D+00 E=-4.296747D-01
MO Center= 1.9D-01, 4.2D-01, 3.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.223996 5 O pz 183 -0.223620 7 N pz
129 0.190373 5 O pz 187 -0.183741 7 N pz
154 -0.179095 6 N pz 38 0.153995 2 O pz
158 -0.151103 6 N pz 121 0.150018 5 O pz
179 -0.144866 7 N pz 42 0.140705 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.256420D-01
MO Center= 7.9D-01, -3.1D-01, 1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.257009 7 N px 180 0.252152 7 N s
185 0.217870 7 N px 184 0.212885 7 N s
177 0.180524 7 N px 182 -0.173512 7 N py
186 -0.150955 7 N py 6 -0.139467 1 C s
123 0.128457 5 O px 151 -0.128728 6 N s
Vector 24 Occ=2.000000D+00 E=-3.925825D-01
MO Center= -5.0D-01, 1.2D-01, -7.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324986 3 N pz 71 0.299786 3 N pz
63 0.208915 3 N pz 154 -0.177986 6 N pz
38 -0.163611 2 O pz 158 -0.163878 6 N pz
42 -0.153661 2 O pz 125 -0.132319 5 O pz
129 -0.114610 5 O pz 150 -0.114371 6 N pz
Vector 25 Occ=2.000000D+00 E=-3.564685D-01
MO Center= -1.4D-01, 1.6D+00, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362267 5 O px 127 0.329580 5 O px
119 0.245992 5 O px 159 -0.146680 6 N s
184 -0.144889 7 N s 112 0.142188 4 C dxy
66 0.127790 3 N py 182 0.105460 7 N py
153 -0.092507 6 N py 152 0.090053 6 N px
Vector 26 Occ=2.000000D+00 E=-2.920983D-01
MO Center= 3.0D-01, 3.1D-01, 4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.244818 6 N pz 154 0.236347 6 N pz
183 -0.226584 7 N pz 187 -0.222125 7 N pz
125 -0.217519 5 O pz 129 -0.201492 5 O pz
9 -0.163966 1 C pz 13 -0.155552 1 C pz
150 0.154440 6 N pz 179 -0.149211 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.177306D-02
MO Center= -6.8D-01, -2.4D+00, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.803091 4 C s 207 -1.746304 8 H s
188 1.560484 7 N s 16 -1.472924 1 C py
14 -1.389112 1 C s 72 1.195303 3 N s
217 -0.930328 9 H s 103 -0.597361 4 C py
227 -0.429798 10 H s 73 -0.418948 3 N px
Vector 28 Occ=0.000000D+00 E= 6.649798D-03
MO Center= 3.9D-01, -2.6D-01, 7.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -1.545968 10 H s 207 1.536225 8 H s
217 -1.287513 9 H s 188 1.036186 7 N s
16 0.994662 1 C py 160 0.737772 6 N px
161 0.535818 6 N py 226 -0.537884 10 H s
73 -0.467241 3 N px 130 0.447124 5 O s
Vector 29 Occ=0.000000D+00 E= 1.207250D-02
MO Center= 4.0D-02, 4.0D-01, -4.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.229281 9 H s 227 -2.122468 10 H s
188 1.838562 7 N s 14 -1.554454 1 C s
73 1.524318 3 N px 101 1.496092 4 C s
160 1.498014 6 N px 159 -1.411463 6 N s
16 -0.938934 1 C py 216 0.760086 9 H s
Vector 30 Occ=0.000000D+00 E= 4.116950D-02
MO Center= -2.7D-01, -4.4D-01, -7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.549606 1 C pz 16 0.935517 1 C py
104 0.932181 4 C pz 73 0.830628 3 N px
101 -0.820595 4 C s 160 0.805756 6 N px
75 -0.658248 3 N pz 103 0.506540 4 C py
216 0.473452 9 H s 226 -0.473194 10 H s
Vector 31 Occ=0.000000D+00 E= 5.159579D-02
MO Center= -7.9D-02, -1.0D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.362007 1 C s 101 5.076037 4 C s
72 -3.376790 3 N s 188 -3.257590 7 N s
10 1.882586 1 C s 97 1.860385 4 C s
217 -1.625411 9 H s 227 -1.593097 10 H s
159 -1.495988 6 N s 73 -1.397448 3 N px
Vector 32 Occ=0.000000D+00 E= 6.005962D-02
MO Center= -1.2D+00, 8.4D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.540222 4 C py 101 3.248293 4 C s
16 -2.789334 1 C py 159 -2.537185 6 N s
15 -2.441228 1 C px 72 -2.409267 3 N s
130 2.158124 5 O s 43 -2.053849 2 O s
207 -1.848829 8 H s 188 1.430331 7 N s
Vector 33 Occ=0.000000D+00 E= 6.191251D-02
MO Center= 4.1D-01, -3.3D-01, 7.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.693907 7 N s 15 -4.191111 1 C px
159 -2.654094 6 N s 72 -2.336971 3 N s
16 2.225174 1 C py 101 1.857885 4 C s
217 -1.699761 9 H s 102 1.642276 4 C px
130 -1.578818 5 O s 207 1.333300 8 H s
Vector 34 Occ=0.000000D+00 E= 7.028720D-02
MO Center= 2.1D-01, -4.3D-01, 2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.432509 1 C s 72 -0.728405 3 N s
13 -0.663006 1 C pz 191 0.543832 7 N pz
43 -0.383362 2 O s 188 -0.383938 7 N s
104 -0.379598 4 C pz 187 0.371231 7 N pz
206 0.338906 8 H s 9 -0.322170 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.371153D-02
MO Center= -3.6D-01, 3.2D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.887283 1 C pz 104 -1.805074 4 C pz
101 -1.751589 4 C s 14 1.560153 1 C s
16 1.479443 1 C py 72 -1.160596 3 N s
159 0.855012 6 N s 191 -0.762082 7 N pz
160 -0.630934 6 N px 188 -0.590631 7 N s
Vector 36 Occ=0.000000D+00 E= 9.070219D-02
MO Center= -2.1D-01, 8.9D-01, -1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.700993 4 C pz 72 1.551520 3 N s
14 1.479625 1 C s 188 -1.479804 7 N s
16 -1.436040 1 C py 103 1.188682 4 C py
159 1.158948 6 N s 207 -0.994730 8 H s
43 -0.946848 2 O s 130 -0.758581 5 O s
Vector 37 Occ=0.000000D+00 E= 9.721946D-02
MO Center= -4.6D-02, -5.7D-01, 2.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.834450 7 N s 72 6.505953 3 N s
14 5.290486 1 C s 159 4.434669 6 N s
101 -4.227477 4 C s 16 -4.076239 1 C py
207 -3.515105 8 H s 103 3.439891 4 C py
102 3.018273 4 C px 43 -2.939223 2 O s
Vector 38 Occ=0.000000D+00 E= 1.091907D-01
MO Center= -1.7D-01, 9.9D-01, -4.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.574314 6 N s 14 8.270892 1 C s
101 -7.640600 4 C s 102 -6.583110 4 C px
72 -3.496770 3 N s 217 -3.132146 9 H s
227 3.102247 10 H s 103 3.058284 4 C py
188 -2.663636 7 N s 15 -2.400718 1 C px
Vector 39 Occ=0.000000D+00 E= 1.186946D-01
MO Center= 9.3D-02, -1.1D+00, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.128447 4 C s 14 -17.224633 1 C s
188 12.263804 7 N s 16 -10.992264 1 C py
159 -8.963446 6 N s 103 -7.800733 4 C py
207 -3.410076 8 H s 190 2.917836 7 N py
43 -2.776922 2 O s 74 -2.739486 3 N py
Vector 40 Occ=0.000000D+00 E= 1.364980D-01
MO Center= 1.2D-01, 1.2D-01, -6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.922213 1 C s 101 -2.060930 4 C s
16 2.004512 1 C py 159 1.457136 6 N s
72 -1.355117 3 N s 75 -1.347552 3 N pz
97 1.006527 4 C s 162 0.975730 6 N pz
103 0.879353 4 C py 10 0.861777 1 C s
Vector 41 Occ=0.000000D+00 E= 1.400344D-01
MO Center= -2.5D+00, 2.8D-01, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.010909 1 C s 159 8.902445 6 N s
101 -7.059119 4 C s 16 6.680940 1 C py
73 -6.456299 3 N px 188 -5.152193 7 N s
217 -4.909871 9 H s 72 -4.336301 3 N s
103 3.226958 4 C py 10 3.093674 1 C s
Vector 42 Occ=0.000000D+00 E= 1.442388D-01
MO Center= 1.0D+00, 4.1D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.914885 7 N s 159 7.434426 6 N s
14 -6.681692 1 C s 161 -5.406990 6 N py
101 4.184612 4 C s 190 -4.067140 7 N py
160 -3.552814 6 N px 72 -2.673902 3 N s
227 2.388402 10 H s 74 -1.919626 3 N py
Vector 43 Occ=0.000000D+00 E= 1.538568D-01
MO Center= 1.8D+00, 5.0D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.114019 7 N s 159 -6.802646 6 N s
160 -4.356299 6 N px 190 4.125575 7 N py
101 -3.701804 4 C s 227 3.512297 10 H s
73 -2.998306 3 N px 161 2.582637 6 N py
97 -2.007489 4 C s 10 -1.818946 1 C s
Vector 44 Occ=0.000000D+00 E= 1.725427D-01
MO Center= -2.8D-01, -1.2D+00, -1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.297716 4 C s 16 -11.819773 1 C py
14 -9.118106 1 C s 159 -6.612595 6 N s
10 5.157139 1 C s 103 -5.132631 4 C py
188 4.547185 7 N s 207 -3.915801 8 H s
190 3.524073 7 N py 160 -2.710010 6 N px
Vector 45 Occ=0.000000D+00 E= 1.859867D-01
MO Center= 3.6D-01, -5.5D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.371987 4 C s 97 3.219423 4 C s
188 2.590200 7 N s 15 2.484167 1 C px
103 2.230285 4 C py 189 -2.195439 7 N px
190 2.089101 7 N py 160 1.939842 6 N px
43 1.866458 2 O s 72 1.827747 3 N s
Vector 46 Occ=0.000000D+00 E= 1.969892D-01
MO Center= 1.9D-01, -2.1D-01, -7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.946758 4 C s 14 -6.446751 1 C s
16 -4.731414 1 C py 159 -4.387531 6 N s
103 -3.266979 4 C py 97 3.054116 4 C s
72 -2.170389 3 N s 74 -1.915330 3 N py
10 -1.686330 1 C s 188 1.678689 7 N s
Vector 47 Occ=0.000000D+00 E= 2.029106D-01
MO Center= -2.6D-01, 2.9D-01, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.178053 4 C s 72 -7.859323 3 N s
159 -5.875818 6 N s 16 -4.928042 1 C py
97 4.254714 4 C s 103 -3.442244 4 C py
43 -2.093342 2 O s 14 -2.032346 1 C s
188 1.946972 7 N s 190 1.936181 7 N py
Vector 48 Occ=0.000000D+00 E= 2.072270D-01
MO Center= 6.4D-01, -7.8D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.767697 7 N pz 162 -2.213891 6 N pz
159 1.583407 6 N s 101 -1.377672 4 C s
17 -1.061403 1 C pz 72 1.014715 3 N s
75 0.827768 3 N pz 46 -0.748113 2 O pz
189 -0.708513 7 N px 10 -0.589875 1 C s
Vector 49 Occ=0.000000D+00 E= 2.182566D-01
MO Center= 9.5D-02, -9.2D-01, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.185369 1 C s 72 -8.224088 3 N s
16 5.166039 1 C py 188 -4.352144 7 N s
97 3.821140 4 C s 10 3.514344 1 C s
159 -3.053762 6 N s 206 2.854410 8 H s
184 1.915571 7 N s 43 -1.895481 2 O s
Vector 50 Occ=0.000000D+00 E= 2.291921D-01
MO Center= -5.2D-01, -2.9D-02, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.739090 1 C s 16 5.814984 1 C py
74 5.536460 3 N py 101 -4.200768 4 C s
15 -3.946628 1 C px 102 3.267257 4 C px
190 -3.232169 7 N py 160 2.865029 6 N px
103 2.203584 4 C py 161 -2.108040 6 N py
Vector 51 Occ=0.000000D+00 E= 2.409443D-01
MO Center= -2.2D-01, -5.1D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.826680 6 N s 101 -9.278573 4 C s
72 -7.535687 3 N s 14 6.818998 1 C s
16 5.956048 1 C py 190 -5.310262 7 N py
43 -3.538523 2 O s 226 -3.418495 10 H s
188 -3.256771 7 N s 206 3.230885 8 H s
Vector 52 Occ=0.000000D+00 E= 2.480036D-01
MO Center= -8.3D-03, -9.5D-01, -7.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.570224 1 C s 159 -8.000579 6 N s
188 7.447285 7 N s 161 6.735223 6 N py
16 5.921388 1 C py 101 -5.012862 4 C s
10 4.933158 1 C s 72 -3.434490 3 N s
15 3.376824 1 C px 73 -2.825629 3 N px
Vector 53 Occ=0.000000D+00 E= 2.527973D-01
MO Center= -6.2D-01, -1.0D+00, 5.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.625469 1 C s 101 -8.251536 4 C s
159 8.199426 6 N s 16 6.723623 1 C py
72 -5.115960 3 N s 190 -3.557958 7 N py
188 -3.134901 7 N s 10 2.814247 1 C s
43 -2.434176 2 O s 103 2.163298 4 C py
Vector 54 Occ=0.000000D+00 E= 2.709212D-01
MO Center= -7.4D-02, 3.4D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.207212 1 C s 159 6.376185 6 N s
188 -5.984176 7 N s 73 -4.393377 3 N px
74 4.317565 3 N py 10 4.133245 1 C s
101 -4.071941 4 C s 216 -4.008565 9 H s
226 -3.750931 10 H s 160 2.326795 6 N px
Vector 55 Occ=0.000000D+00 E= 2.835158D-01
MO Center= 1.5D-01, 2.1D-01, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.720161 7 N s 14 -9.086958 1 C s
101 7.815049 4 C s 226 -5.011188 10 H s
161 4.431516 6 N py 43 4.391523 2 O s
160 4.275142 6 N px 74 -3.815158 3 N py
159 -3.614184 6 N s 73 -3.537341 3 N px
Vector 56 Occ=0.000000D+00 E= 2.936096D-01
MO Center= -2.7D-01, -1.7D-02, -7.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.348126 7 N s 72 12.586416 3 N s
159 10.415835 6 N s 161 -8.000649 6 N py
216 -6.686178 9 H s 73 -5.836222 3 N px
190 -4.859563 7 N py 102 4.152761 4 C px
14 -3.758942 1 C s 101 3.690759 4 C s
Vector 57 Occ=0.000000D+00 E= 3.019956D-01
MO Center= -4.1D-01, -3.5D-01, -6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.082897 6 N s 101 -5.941732 4 C s
160 -4.062551 6 N px 188 -3.657272 7 N s
189 3.055409 7 N px 14 3.011929 1 C s
102 -2.705977 4 C px 45 -2.269700 2 O py
161 2.221122 6 N py 72 2.175784 3 N s
Vector 58 Occ=0.000000D+00 E= 3.145614D-01
MO Center= 7.2D-03, 7.2D-01, -2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -14.238616 7 N s 159 12.957252 6 N s
190 -7.276001 7 N py 101 7.208901 4 C s
14 -5.892934 1 C s 206 -4.255969 8 H s
103 -4.017362 4 C py 43 3.692239 2 O s
97 3.564568 4 C s 161 -3.427529 6 N py
Vector 59 Occ=0.000000D+00 E= 3.222556D-01
MO Center= -2.5D-01, 1.4D+00, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.071244 7 N s 159 -9.222539 6 N s
190 4.642309 7 N py 104 -2.998003 4 C pz
133 2.322174 5 O pz 206 2.325327 8 H s
161 2.161382 6 N py 17 2.082599 1 C pz
160 -2.083723 6 N px 43 -2.052070 2 O s
Vector 60 Occ=0.000000D+00 E= 3.314185D-01
MO Center= -1.1D-01, 2.6D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.222011 7 N s 14 11.915367 1 C s
101 -11.955733 4 C s 72 9.656414 3 N s
73 8.651736 3 N px 160 5.486351 6 N px
103 5.216806 4 C py 216 4.454707 9 H s
226 -4.199801 10 H s 97 -4.067598 4 C s
Vector 61 Occ=0.000000D+00 E= 3.382995D-01
MO Center= -1.1D-01, 1.4D+00, -9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.305355 6 N s 188 -23.063854 7 N s
14 9.197011 1 C s 101 -9.022365 4 C s
190 -7.587705 7 N py 161 -6.850186 6 N py
103 4.988136 4 C py 102 -4.262230 4 C px
97 -3.965565 4 C s 226 -3.739527 10 H s
Vector 62 Occ=0.000000D+00 E= 3.465216D-01
MO Center= 1.8D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.309913 6 N s 188 -21.397620 7 N s
14 16.040864 1 C s 101 -16.008269 4 C s
103 8.241464 4 C py 160 -7.433360 6 N px
16 6.945558 1 C py 161 -6.025472 6 N py
190 -5.434277 7 N py 73 -4.976316 3 N px
Vector 63 Occ=0.000000D+00 E= 3.618467D-01
MO Center= 9.2D-02, 3.6D-01, -6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.067694 6 N s 188 -26.640498 7 N s
101 -22.517913 4 C s 14 19.663274 1 C s
16 16.504315 1 C py 190 -11.711045 7 N py
72 -11.133476 3 N s 161 -9.767474 6 N py
103 8.890614 4 C py 130 6.912141 5 O s
Vector 64 Occ=0.000000D+00 E= 3.760671D-01
MO Center= -3.6D-01, -1.0D+00, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.334104 2 O s 188 -12.310867 7 N s
101 -7.778804 4 C s 159 5.943989 6 N s
97 -5.702423 4 C s 160 -5.271959 6 N px
16 4.976044 1 C py 74 4.068651 3 N py
189 3.199147 7 N px 226 3.155344 10 H s
Vector 65 Occ=0.000000D+00 E= 3.848964D-01
MO Center= -1.2D-01, -3.7D-01, 6.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.910104 4 C s 16 -8.542931 1 C py
188 6.297120 7 N s 160 -6.265348 6 N px
14 -6.101813 1 C s 10 5.777910 1 C s
159 -5.660677 6 N s 43 -5.434754 2 O s
103 -5.091062 4 C py 190 4.996836 7 N py
Vector 66 Occ=0.000000D+00 E= 4.045364D-01
MO Center= -6.5D-01, 1.2D+00, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.051678 5 O s 188 -9.508490 7 N s
74 -6.621250 3 N py 161 -4.920612 6 N py
132 -4.218788 5 O py 97 -4.127259 4 C s
159 4.067995 6 N s 45 -3.005828 2 O py
43 -2.922968 2 O s 190 -2.914161 7 N py
Vector 67 Occ=0.000000D+00 E= 4.795154D-01
MO Center= -4.8D-01, -6.1D-02, -4.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.578463 6 N s 101 -6.798834 4 C s
216 -6.442240 9 H s 73 -5.143245 3 N px
16 4.525140 1 C py 43 3.583758 2 O s
130 3.411906 5 O s 12 3.297516 1 C py
14 2.969831 1 C s 226 -2.935388 10 H s
Vector 68 Occ=0.000000D+00 E= 5.040542D-01
MO Center= 8.3D-02, 4.3D-01, -6.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.520952 6 N s 188 -13.019232 7 N s
97 -11.159388 4 C s 101 -9.864881 4 C s
14 7.726997 1 C s 10 7.649608 1 C s
190 -5.545083 7 N py 130 4.659483 5 O s
226 -4.001985 10 H s 74 3.809385 3 N py
Vector 69 Occ=0.000000D+00 E= 5.205911D-01
MO Center= -2.7D-01, -6.3D-01, 9.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.813247 6 N s 97 5.376031 4 C s
10 -4.510550 1 C s 188 3.496609 7 N s
206 3.300416 8 H s 16 2.914391 1 C py
130 -2.389803 5 O s 11 2.329251 1 C px
190 2.112803 7 N py 14 2.082423 1 C s
Vector 70 Occ=0.000000D+00 E= 5.451518D-01
MO Center= -2.1D-01, -1.4D-01, 2.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.530768 7 N s 159 6.222779 6 N s
97 -4.543977 4 C s 72 3.822602 3 N s
101 -3.457716 4 C s 10 3.071997 1 C s
190 -2.444758 7 N py 14 2.239233 1 C s
43 -1.854485 2 O s 73 1.742500 3 N px
Vector 71 Occ=0.000000D+00 E= 5.598136D-01
MO Center= 5.9D-02, -5.8D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 20.784883 1 C s 97 13.547563 4 C s
14 6.732050 1 C s 72 -6.656744 3 N s
101 5.783516 4 C s 6 -5.429626 1 C s
188 -4.841415 7 N s 73 -4.544865 3 N px
184 -4.407128 7 N s 43 -4.336999 2 O s
Vector 72 Occ=0.000000D+00 E= 5.799988D-01
MO Center= -2.9D-01, -1.2D+00, 4.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.471984 3 N s 10 9.749124 1 C s
14 7.550476 1 C s 68 -5.574216 3 N s
16 4.972114 1 C py 206 4.906001 8 H s
74 4.310153 3 N py 12 4.224066 1 C py
216 3.430446 9 H s 6 -2.763201 1 C s
Vector 73 Occ=0.000000D+00 E= 6.046449D-01
MO Center= 1.7D-01, -1.7D-01, -2.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.052668 7 N s 159 -4.762901 6 N s
206 3.435373 8 H s 130 -3.309704 5 O s
97 3.192226 4 C s 226 -3.018227 10 H s
190 2.974413 7 N py 99 2.900456 4 C py
68 2.651959 3 N s 161 2.602732 6 N py
Vector 74 Occ=0.000000D+00 E= 6.090943D-01
MO Center= 1.0D-01, -3.5D-02, 1.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.522521 3 N s 14 -7.258095 1 C s
68 7.000909 3 N s 16 -6.350806 1 C py
99 5.340725 4 C py 188 4.534552 7 N s
101 4.087070 4 C s 12 -3.781840 1 C py
130 -3.760906 5 O s 190 3.597390 7 N py
Vector 75 Occ=0.000000D+00 E= 6.246594D-01
MO Center= -1.9D-02, -4.3D-01, 2.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.168728 4 C s 159 -8.550828 6 N s
188 8.224387 7 N s 10 -6.253096 1 C s
160 4.467334 6 N px 101 3.925698 4 C s
43 3.453600 2 O s 93 -3.137900 4 C s
99 -2.933642 4 C py 155 -2.880788 6 N s
Vector 76 Occ=0.000000D+00 E= 6.371239D-01
MO Center= -1.5D-01, -3.5D-01, -1.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.724926 4 C s 159 -6.205290 6 N s
10 -6.001323 1 C s 188 5.504872 7 N s
99 -4.374522 4 C py 43 4.263589 2 O s
155 -3.773388 6 N s 68 -3.655028 3 N s
93 -3.083946 4 C s 160 2.986892 6 N px
Vector 77 Occ=0.000000D+00 E= 6.598443D-01
MO Center= -2.3D-01, 7.6D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.763456 6 N s 216 7.292866 9 H s
72 -6.357220 3 N s 226 -5.755237 10 H s
73 5.542091 3 N px 102 -5.275983 4 C px
10 -4.652063 1 C s 161 3.981603 6 N py
74 -3.722337 3 N py 98 -3.674354 4 C px
Vector 78 Occ=0.000000D+00 E= 6.645508D-01
MO Center= 1.0D-01, -1.7D-01, 5.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.522980 4 C s 11 -6.224988 1 C px
184 5.160981 7 N s 72 -4.300620 3 N s
43 -3.451815 2 O s 93 -3.021315 4 C s
98 3.011556 4 C px 39 -2.946778 2 O s
188 2.936655 7 N s 68 2.900400 3 N s
Vector 79 Occ=0.000000D+00 E= 6.937963D-01
MO Center= -2.1D-01, -6.1D-01, 7.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.288973 3 N s 14 -2.312546 1 C s
98 1.793988 4 C px 161 -1.746356 6 N py
188 -1.623734 7 N s 102 1.542971 4 C px
10 -1.464728 1 C s 99 1.225583 4 C py
97 -1.199955 4 C s 100 -1.162765 4 C pz
Vector 80 Occ=0.000000D+00 E= 7.206344D-01
MO Center= -3.8D-01, 3.5D-02, -5.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.959796 3 N s 101 -7.038376 4 C s
12 -4.983458 1 C py 155 -4.835578 6 N s
73 4.046553 3 N px 14 3.857902 1 C s
159 -3.732021 6 N s 43 -3.331629 2 O s
216 3.113283 9 H s 10 -2.782579 1 C s
Vector 81 Occ=0.000000D+00 E= 7.250178D-01
MO Center= 1.1D-02, 5.2D-01, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.146629 3 N s 14 -3.946027 1 C s
99 3.578292 4 C py 184 -2.488334 7 N s
130 -2.440609 5 O s 16 -2.245771 1 C py
69 2.150028 3 N px 155 -1.798416 6 N s
101 1.562496 4 C s 126 -1.402907 5 O s
Vector 82 Occ=0.000000D+00 E= 7.309079D-01
MO Center= -2.8D-01, 1.2D+00, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.170014 4 C s 101 7.938304 4 C s
130 -6.637026 5 O s 10 5.448815 1 C s
98 -5.295475 4 C px 99 4.504283 4 C py
14 -4.362284 1 C s 72 -4.078889 3 N s
160 -3.833143 6 N px 132 3.348039 5 O py
Vector 83 Occ=0.000000D+00 E= 7.346418D-01
MO Center= -6.2D-03, -1.2D-01, -6.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.820473 1 C s 101 -7.015639 4 C s
72 -6.141022 3 N s 99 -6.084923 4 C py
184 5.253543 7 N s 130 3.849637 5 O s
16 3.591048 1 C py 68 -2.830802 3 N s
98 -2.491127 4 C px 126 2.416584 5 O s
Vector 84 Occ=0.000000D+00 E= 7.725136D-01
MO Center= 5.6D-02, 4.8D-01, -8.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.302093 6 N s 101 -2.791225 4 C s
155 -2.763625 6 N s 68 -2.045687 3 N s
11 -1.688537 1 C px 14 1.673485 1 C s
99 -1.664486 4 C py 72 -1.654327 3 N s
73 -1.620229 3 N px 216 -1.214769 9 H s
Vector 85 Occ=0.000000D+00 E= 7.745444D-01
MO Center= 5.9D-01, 2.3D-01, 1.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.655880 6 N s 155 -6.655664 6 N s
101 -5.085867 4 C s 160 -4.026926 6 N px
72 -3.695507 3 N s 68 -3.435880 3 N s
188 3.411874 7 N s 11 -3.162381 1 C px
73 -2.974503 3 N px 151 2.416536 6 N s
Vector 86 Occ=0.000000D+00 E= 8.182944D-01
MO Center= 4.0D-01, -1.7D-01, 1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.574851 4 C s 188 7.244304 7 N s
159 -5.853607 6 N s 43 -4.760487 2 O s
10 4.384212 1 C s 161 3.483528 6 N py
12 -3.305161 1 C py 156 3.104425 6 N px
226 -2.919271 10 H s 99 -2.653425 4 C py
Vector 87 Occ=0.000000D+00 E= 8.291885D-01
MO Center= -2.3D-01, 8.8D-02, 2.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 14.166612 3 N s 97 -10.068918 4 C s
159 8.270066 6 N s 72 -7.550737 3 N s
188 -6.679382 7 N s 160 -5.815957 6 N px
101 -4.971026 4 C s 226 4.558879 10 H s
10 -4.432775 1 C s 43 4.142732 2 O s
Vector 88 Occ=0.000000D+00 E= 8.393767D-01
MO Center= 1.5D-01, -6.3D-02, -3.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.294693 7 N s 159 -8.714068 6 N s
184 -7.466769 7 N s 72 -7.299232 3 N s
68 5.789839 3 N s 97 4.582759 4 C s
73 -4.142017 3 N px 101 3.491896 4 C s
99 -3.101063 4 C py 14 -2.670535 1 C s
Vector 89 Occ=0.000000D+00 E= 8.427039D-01
MO Center= 7.1D-01, -4.1D-01, 1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.026655 6 N s 188 -14.687163 7 N s
10 11.627527 1 C s 14 9.366866 1 C s
101 -7.572439 4 C s 155 -5.086560 6 N s
160 -5.030487 6 N px 73 -4.271694 3 N px
216 -3.451385 9 H s 130 -2.638666 5 O s
Vector 90 Occ=0.000000D+00 E= 8.577203D-01
MO Center= 6.2D-01, -1.2D-01, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.970588 6 N s 188 -5.991133 7 N s
101 -3.622168 4 C s 14 3.066844 1 C s
155 -2.784348 6 N s 160 -2.767260 6 N px
97 -2.703548 4 C s 72 -2.303228 3 N s
68 1.993532 3 N s 161 -1.863883 6 N py
Vector 91 Occ=0.000000D+00 E= 8.604966D-01
MO Center= -2.4D-01, -5.3D-01, 1.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.416216 7 N s 159 -7.226546 6 N s
101 6.016275 4 C s 184 -5.920608 7 N s
14 -5.389676 1 C s 68 -4.364236 3 N s
73 -4.112209 3 N px 10 4.083291 1 C s
12 3.298480 1 C py 190 3.186885 7 N py
Vector 92 Occ=0.000000D+00 E= 8.742703D-01
MO Center= -3.3D-01, -9.0D-01, 2.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.782455 3 N s 101 -5.366175 4 C s
159 5.035031 6 N s 14 4.690724 1 C s
184 4.193576 7 N s 188 -4.176815 7 N s
155 -4.109013 6 N s 10 -4.021856 1 C s
16 3.574729 1 C py 186 2.732184 7 N py
Vector 93 Occ=0.000000D+00 E= 9.205624D-01
MO Center= 8.2D-02, -5.1D-01, 9.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.539663 6 N s 159 -11.171964 6 N s
101 8.968993 4 C s 43 -7.684785 2 O s
14 -7.309339 1 C s 16 -7.323496 1 C py
188 6.845272 7 N s 97 -5.668899 4 C s
72 4.904621 3 N s 12 -4.853682 1 C py
Vector 94 Occ=0.000000D+00 E= 9.481545D-01
MO Center= -1.4D-02, -1.5D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.050721 7 N s 10 -8.933873 1 C s
68 5.804792 3 N s 155 -5.769046 6 N s
11 -5.729813 1 C px 185 -3.915100 7 N px
12 -3.745450 1 C py 98 3.527572 4 C px
43 -3.253424 2 O s 180 -2.973831 7 N s
Vector 95 Occ=0.000000D+00 E= 9.615012D-01
MO Center= -8.3D-03, -5.4D-02, 1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.571568 7 N s 188 -8.540258 7 N s
155 -7.180762 6 N s 159 6.827440 6 N s
43 -4.744637 2 O s 130 4.522421 5 O s
12 -4.402028 1 C py 11 -4.108084 1 C px
161 -3.614334 6 N py 99 -3.422784 4 C py
Vector 96 Occ=0.000000D+00 E= 9.707730D-01
MO Center= 7.0D-01, -2.4D-01, 7.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.922540 6 N s 188 -16.683187 7 N s
155 -9.151994 6 N s 10 8.115657 1 C s
14 7.291488 1 C s 101 -6.917148 4 C s
99 -6.725927 4 C py 190 -6.324463 7 N py
68 -6.113441 3 N s 130 5.338383 5 O s
Vector 97 Occ=0.000000D+00 E= 1.006981D+00
MO Center= -3.0D-01, -6.6D-01, 5.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.075383 1 C s 184 -5.923675 7 N s
97 5.589434 4 C s 69 -4.942903 3 N px
68 -4.490203 3 N s 99 -4.385606 4 C py
155 -3.708476 6 N s 39 -3.333951 2 O s
159 -2.902489 6 N s 11 2.716226 1 C px
Vector 98 Occ=0.000000D+00 E= 1.028531D+00
MO Center= -1.4D-01, 1.1D-01, 4.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.905046 1 C s 184 -2.791898 7 N s
69 -2.426446 3 N px 43 -1.772299 2 O s
155 -1.711983 6 N s 126 -1.506646 5 O s
28 -1.304987 1 C dyz 11 1.236537 1 C px
215 -1.202420 9 H s 158 1.075653 6 N pz
Vector 99 Occ=0.000000D+00 E= 1.061908D+00
MO Center= -5.7D-02, -1.7D-01, 9.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.781364 2 O s 101 -5.482269 4 C s
97 -4.872693 4 C s 39 -4.373839 2 O s
16 3.823637 1 C py 188 -3.760404 7 N s
126 -3.558924 5 O s 99 3.216358 4 C py
155 3.070925 6 N s 14 2.807103 1 C s
Vector 100 Occ=0.000000D+00 E= 1.072802D+00
MO Center= -7.4D-02, 7.6D-01, 3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.091591 4 C py 130 -5.841020 5 O s
126 -3.897250 5 O s 43 -3.706565 2 O s
128 3.258365 5 O py 188 3.068924 7 N s
160 -2.917234 6 N px 69 2.802457 3 N px
114 2.590117 4 C dyy 68 2.416124 3 N s
Vector 101 Occ=0.000000D+00 E= 1.091848D+00
MO Center= -3.5D-01, -1.0D-01, -1.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.005583 3 N s 184 -4.870914 7 N s
97 -4.731134 4 C s 159 4.535502 6 N s
188 -4.523002 7 N s 156 -4.368907 6 N px
99 3.955389 4 C py 101 -2.897460 4 C s
11 2.796233 1 C px 155 2.738139 6 N s
Vector 102 Occ=0.000000D+00 E= 1.103674D+00
MO Center= -8.4D-01, -9.5D-01, -9.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.499379 7 N s 101 7.753717 4 C s
159 -6.129819 6 N s 43 -5.938341 2 O s
14 -5.879550 1 C s 16 -5.740748 1 C py
184 3.894173 7 N s 11 -3.717562 1 C px
103 -3.368027 4 C py 68 -2.830965 3 N s
Vector 103 Occ=0.000000D+00 E= 1.113603D+00
MO Center= -3.2D-01, -1.0D-01, -5.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.139031 7 N s 10 -7.312126 1 C s
69 5.263016 3 N px 97 4.913724 4 C s
11 -3.204190 1 C px 185 -3.202142 7 N px
215 3.002415 9 H s 155 -2.894880 6 N s
101 -2.855924 4 C s 156 2.600181 6 N px
Vector 104 Occ=0.000000D+00 E= 1.154148D+00
MO Center= -6.9D-01, -1.1D+00, 2.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.894187 2 O pz 14 1.523454 1 C s
101 -1.515892 4 C s 71 1.367729 3 N pz
46 -1.186836 2 O pz 17 1.094724 1 C pz
115 1.051693 4 C dyz 16 1.018663 1 C py
100 -0.849048 4 C pz 155 -0.849936 6 N s
Vector 105 Occ=0.000000D+00 E= 1.181110D+00
MO Center= -4.1D-01, 1.1D+00, -6.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.194528 2 O s 184 -5.793737 7 N s
12 4.116567 1 C py 11 3.935500 1 C px
126 3.797172 5 O s 130 -3.771525 5 O s
97 3.483109 4 C s 14 2.890395 1 C s
69 -2.111184 3 N px 226 -2.116353 10 H s
Vector 106 Occ=0.000000D+00 E= 1.198465D+00
MO Center= -3.3D-01, -2.3D-01, -8.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -12.248418 4 C s 68 11.165615 3 N s
184 -8.720905 7 N s 155 8.013107 6 N s
11 6.936681 1 C px 99 5.145119 4 C py
72 4.813000 3 N s 69 4.075629 3 N px
156 -3.621820 6 N px 188 -2.924170 7 N s
Vector 107 Occ=0.000000D+00 E= 1.216877D+00
MO Center= -8.9D-03, 4.1D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.810390 1 C s 184 -3.546274 7 N s
157 -2.964087 6 N py 188 -2.179424 7 N s
6 -2.100339 1 C s 74 1.963598 3 N py
29 -1.911314 1 C dzz 102 1.638697 4 C px
99 1.581339 4 C py 130 -1.484911 5 O s
Vector 108 Occ=0.000000D+00 E= 1.225292D+00
MO Center= -3.5D-01, 1.5D+00, -6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.947658 4 C s 68 5.699367 3 N s
10 -4.386083 1 C s 155 2.656999 6 N s
72 2.601745 3 N s 12 -2.244321 1 C py
11 2.188373 1 C px 156 -2.131018 6 N px
126 1.868100 5 O s 14 -1.784264 1 C s
Vector 109 Occ=0.000000D+00 E= 1.251823D+00
MO Center= 3.9D-02, 1.3D+00, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.592543 1 C s 188 -4.233422 7 N s
68 -3.740338 3 N s 14 3.247600 1 C s
159 2.897240 6 N s 184 2.812912 7 N s
39 -2.719555 2 O s 101 -2.656112 4 C s
126 2.585030 5 O s 99 -2.303030 4 C py
Vector 110 Occ=0.000000D+00 E= 1.255880D+00
MO Center= -3.4D-02, 7.3D-01, -5.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.482354 1 C s 97 3.868636 4 C s
72 -3.290408 3 N s 155 -2.584149 6 N s
101 2.469735 4 C s 157 -2.126898 6 N py
126 -2.092166 5 O s 11 -1.972835 1 C px
12 1.828456 1 C py 68 -1.752707 3 N s
Vector 111 Occ=0.000000D+00 E= 1.302912D+00
MO Center= -6.1D-01, -4.3D-02, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.090552 2 O s 126 -8.819774 5 O s
159 -8.395155 6 N s 97 8.079027 4 C s
188 7.063180 7 N s 12 7.003871 1 C py
10 -5.864817 1 C s 184 -5.673374 7 N s
11 5.635062 1 C px 70 -5.048166 3 N py
Vector 112 Occ=0.000000D+00 E= 1.332037D+00
MO Center= -3.6D-02, -1.7D-01, -5.6D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.061135 1 C s 97 -11.811503 4 C s
12 9.622200 1 C py 159 8.007329 6 N s
39 7.394538 2 O s 188 -7.393699 7 N s
68 -6.363898 3 N s 70 5.086103 3 N py
72 -4.567136 3 N s 157 3.964991 6 N py
Vector 113 Occ=0.000000D+00 E= 1.351342D+00
MO Center= 1.6D-01, 9.7D-02, 4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.892512 7 N s 157 6.465471 6 N py
10 5.795837 1 C s 126 5.461779 5 O s
159 5.282230 6 N s 99 -5.222294 4 C py
12 -4.142786 1 C py 155 -3.906209 6 N s
186 3.363777 7 N py 98 -3.345913 4 C px
Vector 114 Occ=0.000000D+00 E= 1.377245D+00
MO Center= 3.1D-01, 7.6D-02, 7.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.680586 7 N s 12 4.375270 1 C py
97 4.238464 4 C s 157 -3.515451 6 N py
98 3.140828 4 C px 39 2.881652 2 O s
159 -2.636286 6 N s 126 -2.498755 5 O s
69 -2.246053 3 N px 70 2.253062 3 N py
Vector 115 Occ=0.000000D+00 E= 1.415472D+00
MO Center= -3.1D-01, -1.1D+00, 3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.145011 2 O s 10 4.220754 1 C s
184 -3.744552 7 N s 99 -3.467968 4 C py
11 3.197580 1 C px 126 2.792418 5 O s
206 -2.626120 8 H s 188 -2.471903 7 N s
6 -2.277918 1 C s 156 2.058644 6 N px
Vector 116 Occ=0.000000D+00 E= 1.430302D+00
MO Center= -5.5D-02, -5.8D-01, 2.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.866125 1 C s 97 8.731107 4 C s
6 -5.738447 1 C s 101 5.228986 4 C s
99 4.886686 4 C py 27 -4.822345 1 C dyy
68 4.424708 3 N s 43 -4.203444 2 O s
126 -4.174705 5 O s 39 4.123644 2 O s
Vector 117 Occ=0.000000D+00 E= 1.440608D+00
MO Center= -3.6D-01, 5.0D-01, -6.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.908123 4 C py 126 -5.733886 5 O s
155 5.352626 6 N s 216 5.054453 9 H s
97 4.930062 4 C s 69 4.445976 3 N px
226 -3.837088 10 H s 130 -3.705616 5 O s
73 3.512360 3 N px 160 3.167984 6 N px
Vector 118 Occ=0.000000D+00 E= 1.459966D+00
MO Center= -4.3D-01, 4.1D-01, -4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 9.359481 4 C py 126 -7.665555 5 O s
68 5.535479 3 N s 10 4.710372 1 C s
156 -4.226508 6 N px 155 4.175389 6 N s
130 -3.753146 5 O s 72 3.101984 3 N s
216 -2.894169 9 H s 70 2.526104 3 N py
Vector 119 Occ=0.000000D+00 E= 1.500903D+00
MO Center= -2.4D-01, 1.2D-01, -1.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.131395 5 O s 155 -8.096937 6 N s
184 7.165250 7 N s 159 -6.798619 6 N s
99 -6.727903 4 C py 98 4.737628 4 C px
156 2.834797 6 N px 11 -2.727338 1 C px
206 2.695508 8 H s 39 -2.599378 2 O s
Vector 120 Occ=0.000000D+00 E= 1.529340D+00
MO Center= 1.9D-01, 3.3D-01, 6.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.267116 4 C s 93 -4.955716 4 C s
72 -4.618022 3 N s 101 4.378533 4 C s
114 -4.105159 4 C dyy 184 4.059295 7 N s
126 3.895120 5 O s 157 3.835655 6 N py
111 -3.758533 4 C dxx 156 -3.440216 6 N px
Vector 121 Occ=0.000000D+00 E= 1.561758D+00
MO Center= -8.2D-02, 7.0D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.114555 4 C s 159 -8.991850 6 N s
126 7.900128 5 O s 188 7.000134 7 N s
70 6.640062 3 N py 101 6.539800 4 C s
72 -5.980564 3 N s 99 -5.789430 4 C py
93 -5.677624 4 C s 68 -5.504120 3 N s
Vector 122 Occ=0.000000D+00 E= 1.576287D+00
MO Center= -3.3D-01, 9.8D-02, 5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.681360 4 C s 69 -3.187767 3 N px
216 -3.011668 9 H s 12 2.717485 1 C py
43 2.496454 2 O s 73 -2.314617 3 N px
39 2.257697 2 O s 156 2.246369 6 N px
215 -2.213583 9 H s 225 -2.072703 10 H s
Vector 123 Occ=0.000000D+00 E= 1.577957D+00
MO Center= -9.1D-02, -3.8D-01, 7.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.963402 1 C s 97 5.819076 4 C s
68 -5.547660 3 N s 14 5.364578 1 C s
72 -5.003804 3 N s 24 -4.307239 1 C dxx
69 -4.215507 3 N px 6 -3.719081 1 C s
70 -3.630419 3 N py 73 -2.417952 3 N px
Vector 124 Occ=0.000000D+00 E= 1.591225D+00
MO Center= 1.8D-01, -2.3D-01, 3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.619911 4 C s 99 -10.037871 4 C py
68 -9.759275 3 N s 155 -8.938208 6 N s
156 7.789419 6 N px 72 -6.484216 3 N s
69 -6.393136 3 N px 126 5.411434 5 O s
10 4.521328 1 C s 225 -4.320361 10 H s
Vector 125 Occ=0.000000D+00 E= 1.605906D+00
MO Center= 9.0D-02, 2.0D-01, -1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.882394 1 C s 97 -5.012967 4 C s
156 -4.408468 6 N px 99 4.314502 4 C py
126 -4.097539 5 O s 155 4.066615 6 N s
159 4.015788 6 N s 188 -3.910822 7 N s
160 -3.487344 6 N px 225 3.220883 10 H s
Vector 126 Occ=0.000000D+00 E= 1.646510D+00
MO Center= 6.5D-02, 1.9D-02, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.749945 3 N s 184 -5.872218 7 N s
155 -5.457734 6 N s 69 5.389235 3 N px
11 4.186464 1 C px 126 -3.950538 5 O s
99 3.638050 4 C py 188 -3.618694 7 N s
159 3.230313 6 N s 215 3.201502 9 H s
Vector 127 Occ=0.000000D+00 E= 1.719198D+00
MO Center= 5.8D-01, 8.3D-02, 7.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.726238 4 C s 68 1.644585 3 N s
99 1.565191 4 C py 126 -1.547365 5 O s
202 1.526124 7 N dyz 173 1.476138 6 N dyz
184 -1.359028 7 N s 70 -1.331678 3 N py
171 1.334265 6 N dxz 187 1.274279 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.742580D+00
MO Center= -1.8D-01, 1.4D+00, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.912428 3 N s 12 -6.219043 1 C py
69 5.399385 3 N px 39 -4.325295 2 O s
184 3.939457 7 N s 10 -3.877935 1 C s
72 3.295925 3 N s 156 -3.035537 6 N px
215 2.848466 9 H s 155 2.539445 6 N s
Vector 129 Occ=0.000000D+00 E= 1.827958D+00
MO Center= 1.9D-01, 2.8D-01, 2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.392406 3 N s 97 -8.019803 4 C s
10 -5.265963 1 C s 159 4.218728 6 N s
184 3.261483 7 N s 70 -2.996116 3 N py
155 2.960742 6 N s 98 -2.930200 4 C px
69 2.615049 3 N px 157 2.590898 6 N py
Vector 130 Occ=0.000000D+00 E= 1.849528D+00
MO Center= -5.3D-01, -2.5D-01, -6.8D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.763891 7 N s 155 1.617035 6 N s
113 1.173786 4 C dxz 142 -1.065069 5 O dxz
101 -1.054129 4 C s 55 -1.040959 2 O dxz
97 -0.998479 4 C s 159 0.981545 6 N s
188 -0.787074 7 N s 14 0.756246 1 C s
Vector 131 Occ=0.000000D+00 E= 1.891025D+00
MO Center= -8.8D-03, 5.0D-02, 1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.872431 7 N s 10 -9.792760 1 C s
68 7.360579 3 N s 14 -5.886051 1 C s
69 5.378224 3 N px 101 4.931628 4 C s
11 -4.759956 1 C px 12 -4.261041 1 C py
97 -4.151606 4 C s 72 4.035431 3 N s
Vector 132 Occ=0.000000D+00 E= 1.937192D+00
MO Center= 3.2D-01, -4.9D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.415009 7 N s 155 -8.494744 6 N s
186 6.018736 7 N py 157 5.328860 6 N py
10 -4.839660 1 C s 68 -4.347159 3 N s
99 -4.257082 4 C py 97 4.216241 4 C s
180 -3.643033 7 N s 188 -3.582522 7 N s
Vector 133 Occ=0.000000D+00 E= 1.957660D+00
MO Center= -6.8D-02, 7.1D-02, 1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.612328 3 N s 155 4.023701 6 N s
184 3.605457 7 N s 12 -2.838720 1 C py
87 -2.723324 3 N dzz 72 -2.583706 3 N s
64 -2.127316 3 N s 97 -2.131510 4 C s
215 -2.114246 9 H s 24 -2.082401 1 C dxx
Vector 134 Occ=0.000000D+00 E= 2.008749D+00
MO Center= 4.6D-02, 1.2D-01, -2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.460416 6 N s 184 -10.356412 7 N s
11 4.784937 1 C px 68 4.667859 3 N s
185 3.882840 7 N px 156 -2.732683 6 N px
98 -2.503358 4 C px 97 -2.291257 4 C s
99 2.168939 4 C py 101 1.936269 4 C s
Vector 135 Occ=0.000000D+00 E= 2.022267D+00
MO Center= 1.0D-02, -2.2D-01, 6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.295010 7 N s 159 -3.573446 6 N s
11 -3.478830 1 C px 185 -3.096175 7 N px
188 3.072437 7 N s 68 -2.233522 3 N s
10 -2.016143 1 C s 157 -1.802354 6 N py
98 1.741430 4 C px 156 1.637868 6 N px
Vector 136 Occ=0.000000D+00 E= 2.033204D+00
MO Center= 3.9D-01, 2.3D-01, 5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.785455 6 N s 159 -13.276944 6 N s
188 7.482049 7 N s 68 -6.553660 3 N s
101 5.950894 4 C s 72 5.036175 3 N s
14 -4.479591 1 C s 184 -4.290935 7 N s
225 -3.981138 10 H s 161 3.555087 6 N py
Vector 137 Occ=0.000000D+00 E= 2.054820D+00
MO Center= -5.1D-01, -1.1D+00, 4.0D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.608026 6 N s 159 -2.524579 6 N s
28 2.435749 1 C dyz 184 2.236990 7 N s
57 1.612411 2 O dyz 10 -1.506748 1 C s
188 1.508233 7 N s 73 1.376258 3 N px
160 1.295966 6 N px 84 -1.248328 3 N dxz
Vector 138 Occ=0.000000D+00 E= 2.111554D+00
MO Center= 1.8D-01, -3.6D-01, 6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.946023 3 N s 10 -4.376330 1 C s
99 3.191585 4 C py 159 -3.083498 6 N s
184 3.077041 7 N s 157 -2.924420 6 N py
186 -2.935893 7 N py 201 -2.668090 7 N dyy
185 -2.612676 7 N px 188 2.569608 7 N s
Vector 139 Occ=0.000000D+00 E= 2.138742D+00
MO Center= 3.3D-02, -3.2D-04, 1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.417625 9 H s 72 5.483106 3 N s
39 -5.208765 2 O s 188 -5.042855 7 N s
159 4.983319 6 N s 114 4.498692 4 C dyy
225 4.519481 10 H s 184 3.924166 7 N s
82 -3.697557 3 N dxx 126 -3.699333 5 O s
Vector 140 Occ=0.000000D+00 E= 2.166360D+00
MO Center= -2.7D-01, -5.1D-01, -1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.034261 2 O s 184 5.085168 7 N s
205 -4.624548 8 H s 68 3.948757 3 N s
114 3.945508 4 C dyy 40 3.249501 2 O px
27 -3.054461 1 C dyy 225 3.010602 10 H s
10 -2.631827 1 C s 25 -2.588062 1 C dxy
Vector 141 Occ=0.000000D+00 E= 2.208971D+00
MO Center= 2.6D-01, -7.5D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.652773 7 N s 188 -8.722072 7 N s
155 -6.396463 6 N s 159 4.793911 6 N s
25 4.118593 1 C dxy 68 -4.059238 3 N s
180 -3.614501 7 N s 14 3.419933 1 C s
203 -3.007297 7 N dzz 198 -2.987347 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.229983D+00
MO Center= -1.1D-01, 1.4D+00, -1.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.288672 7 N s 115 -2.876664 4 C dyz
188 -2.873035 7 N s 144 -1.987659 5 O dyz
159 1.987060 6 N s 155 -1.896639 6 N s
14 1.705662 1 C s 101 -1.555224 4 C s
99 -1.372952 4 C py 129 1.247350 5 O pz
Vector 143 Occ=0.000000D+00 E= 2.244280D+00
MO Center= 2.7D-01, -1.3D-01, 9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.063355 7 N s 184 -3.984859 7 N s
215 3.316943 9 H s 225 3.054139 10 H s
12 -2.927142 1 C py 43 -2.934228 2 O s
14 -2.769730 1 C s 205 -2.542007 8 H s
130 -2.501831 5 O s 41 -2.320724 2 O py
Vector 144 Occ=0.000000D+00 E= 2.385417D+00
MO Center= -2.5D-01, -6.9D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.516597 6 N s 155 -5.819794 6 N s
205 5.454174 8 H s 39 -5.396096 2 O s
188 -4.631199 7 N s 10 3.193489 1 C s
70 2.798102 3 N py 68 -2.637603 3 N s
101 -2.506196 4 C s 172 2.108954 6 N dyy
Vector 145 Occ=0.000000D+00 E= 2.390653D+00
MO Center= -6.5D-02, 2.3D-01, -7.5D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 5.515437 9 H s 225 -4.687262 10 H s
159 4.457919 6 N s 82 -4.125775 3 N dxx
72 -3.749548 3 N s 112 3.468747 4 C dxy
169 3.305269 6 N dxx 64 -3.188254 3 N s
151 2.890754 6 N s 155 -2.896534 6 N s
Vector 146 Occ=0.000000D+00 E= 2.544639D+00
MO Center= -2.2D-01, -9.9D-01, 8.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.595555 2 O s 12 3.808350 1 C py
225 -3.785105 10 H s 41 3.301044 2 O py
156 2.597836 6 N px 11 2.516523 1 C px
157 2.523352 6 N py 6 -2.474245 1 C s
40 2.357159 2 O px 27 -2.338645 1 C dyy
Vector 147 Occ=0.000000D+00 E= 2.588489D+00
MO Center= -4.0D-01, -1.3D+00, 8.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.355068 2 O s 25 -4.113400 1 C dxy
12 3.185969 1 C py 14 2.399430 1 C s
205 -2.346109 8 H s 184 2.148076 7 N s
41 2.084139 2 O py 101 -1.929631 4 C s
24 -1.858341 1 C dxx 68 -1.772836 3 N s
Vector 148 Occ=0.000000D+00 E= 2.671170D+00
MO Center= 3.0D-02, 1.3D+00, -6.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.005578 4 C dxy 159 -3.743551 6 N s
188 3.005149 7 N s 25 2.971115 1 C dxy
126 2.529910 5 O s 155 2.325069 6 N s
14 -2.298830 1 C s 101 2.224258 4 C s
39 -1.878583 2 O s 172 -1.868197 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.712525D+00
MO Center= -2.7D-01, 1.9D+00, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.856961 5 O s 99 -7.299607 4 C py
39 -6.277906 2 O s 128 -6.173181 5 O py
184 5.008796 7 N s 12 -4.661985 1 C py
93 -4.528641 4 C s 155 -4.529628 6 N s
114 -4.040842 4 C dyy 97 -3.456778 4 C s
Vector 150 Occ=0.000000D+00 E= 2.819478D+00
MO Center= -6.5D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.080217 4 C s 68 -4.137061 3 N s
39 4.060577 2 O s 16 -3.849426 1 C py
14 -3.820340 1 C s 43 -3.449240 2 O s
188 2.996462 7 N s 10 2.837950 1 C s
159 -2.369176 6 N s 72 2.167406 3 N s
Vector 151 Occ=0.000000D+00 E= 2.890503D+00
MO Center= -2.2D-01, -4.3D-01, 2.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.618003 1 C pz 5 -1.136053 1 C pz
160 -1.000139 6 N px 73 -0.901878 3 N px
96 0.898600 4 C pz 226 0.813607 10 H s
10 0.752911 1 C s 216 -0.729169 9 H s
92 -0.641813 4 C pz 13 -0.626724 1 C pz
Vector 152 Occ=0.000000D+00 E= 2.914896D+00
MO Center= -2.0D-01, 6.1D-01, -5.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.631400 4 C pz 101 -1.486082 4 C s
14 1.175302 1 C s 92 -1.113812 4 C pz
9 -0.933836 1 C pz 16 0.901155 1 C py
68 0.844244 3 N s 100 -0.782294 4 C pz
126 -0.767196 5 O s 159 0.656357 6 N s
Vector 153 Occ=0.000000D+00 E= 3.080514D+00
MO Center= 1.3D-02, 5.3D-01, -2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.993996 7 N s 69 4.717845 3 N px
215 4.669728 9 H s 225 -4.455005 10 H s
159 -4.053055 6 N s 156 3.926241 6 N px
188 2.703464 7 N s 11 -2.447337 1 C px
72 2.182988 3 N s 14 -1.956040 1 C s
Vector 154 Occ=0.000000D+00 E= 3.200746D+00
MO Center= -5.2D-01, 1.1D+00, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.235357 5 O s 39 4.055513 2 O s
43 -2.802002 2 O s 99 -2.549790 4 C py
143 -2.392858 5 O dyy 140 -2.266369 5 O dxx
145 -2.242149 5 O dzz 155 -2.161163 6 N s
130 -1.995115 5 O s 14 1.814890 1 C s
Vector 155 Occ=0.000000D+00 E= 3.228710D+00
MO Center= -5.4D-01, -3.7D-01, -3.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.174476 5 O s 39 6.006353 2 O s
12 3.244358 1 C py 69 -2.838246 3 N px
114 2.653872 4 C dyy 72 -2.610655 3 N s
159 -2.328147 6 N s 93 2.002920 4 C s
215 -1.987600 9 H s 53 -1.885549 2 O dxx
Vector 156 Occ=0.000000D+00 E= 3.246272D+00
MO Center= -2.8D-01, 3.9D-02, -7.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.323800 2 O s 126 -3.388397 5 O s
99 2.511071 4 C py 69 2.388674 3 N px
72 2.211969 3 N s 184 -2.115110 7 N s
155 2.052567 6 N s 68 1.868787 3 N s
114 -1.656928 4 C dyy 215 1.662410 9 H s
Vector 157 Occ=0.000000D+00 E= 3.266113D+00
MO Center= -2.2D-01, -1.4D-01, 1.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.665348 2 O s 184 -4.518675 7 N s
126 -4.298077 5 O s 99 3.447181 4 C py
155 2.973489 6 N s 72 2.653640 3 N s
69 2.384641 3 N px 157 -2.086741 6 N py
114 -2.056696 4 C dyy 43 -1.917648 2 O s
Vector 158 Occ=0.000000D+00 E= 3.287895D+00
MO Center= -1.6D-01, 2.1D-01, -3.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.837356 5 O s 184 2.493347 7 N s
99 -2.071681 4 C py 156 1.905333 6 N px
155 -1.837673 6 N s 225 -1.774017 10 H s
68 -1.642572 3 N s 157 1.247464 6 N py
72 -1.125393 3 N s 22 -1.116302 1 C dyz
Vector 159 Occ=0.000000D+00 E= 3.336043D+00
MO Center= -1.7D-01, 3.7D-01, -3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.242826 7 N s 39 -2.116988 2 O s
155 -2.036658 6 N s 68 -1.898699 3 N s
126 1.834089 5 O s 99 -1.819970 4 C py
157 1.548662 6 N py 11 -1.515881 1 C px
72 -1.364882 3 N s 156 1.341866 6 N px
Vector 160 Occ=0.000000D+00 E= 3.400220D+00
MO Center= -2.9D-01, 2.5D-01, -5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.822831 4 C s 68 -3.937890 3 N s
184 3.916638 7 N s 155 -3.736927 6 N s
99 -3.581965 4 C py 10 -2.991680 1 C s
11 -2.371297 1 C px 130 1.686882 5 O s
98 1.545889 4 C px 69 -1.478143 3 N px
Vector 161 Occ=0.000000D+00 E= 3.439889D+00
MO Center= -1.2D-01, 3.0D-01, -2.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.347093 4 C s 10 2.334568 1 C s
184 -2.260774 7 N s 68 -2.181003 3 N s
126 -1.977216 5 O s 159 -1.784911 6 N s
155 1.484403 6 N s 101 1.319483 4 C s
114 1.261600 4 C dyy 39 1.071783 2 O s
Vector 162 Occ=0.000000D+00 E= 3.443901D+00
MO Center= -1.7D-01, 2.2D-01, -8.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.586287 1 C s 184 -3.322186 7 N s
126 -2.826908 5 O s 39 2.276053 2 O s
97 1.969040 4 C s 12 1.778580 1 C py
11 1.437181 1 C px 99 1.355889 4 C py
68 -1.337319 3 N s 155 1.210405 6 N s
Vector 163 Occ=0.000000D+00 E= 3.467228D+00
MO Center= -2.2D-01, 3.2D-01, -4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.092749 6 N s 97 -2.967060 4 C s
156 -2.474951 6 N px 98 -2.038274 4 C px
126 -2.038021 5 O s 99 1.976943 4 C py
112 1.797343 4 C dxy 184 -1.785416 7 N s
225 1.545422 10 H s 25 1.499986 1 C dxy
Vector 164 Occ=0.000000D+00 E= 3.530644D+00
MO Center= -2.5D-01, 4.0D-01, -5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.827832 3 N s 112 -2.764351 4 C dxy
69 2.623842 3 N px 97 -2.530341 4 C s
99 2.373742 4 C py 98 2.079043 4 C px
94 1.950132 4 C px 39 1.829856 2 O s
72 1.834842 3 N s 70 1.793384 3 N py
Vector 165 Occ=0.000000D+00 E= 3.581556D+00
MO Center= 2.8D-02, 6.7D-02, 1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.851321 3 N s 155 3.803312 6 N s
10 -3.458473 1 C s 69 3.190798 3 N px
215 2.794944 9 H s 68 2.683340 3 N s
126 -2.553505 5 O s 99 2.066319 4 C py
159 -2.076448 6 N s 184 -1.994347 7 N s
Vector 166 Occ=0.000000D+00 E= 3.620514D+00
MO Center= -1.9D-01, -2.5D-01, 1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.395549 1 C s 97 -3.346904 4 C s
70 2.600238 3 N py 99 2.317433 4 C py
215 2.084898 9 H s 155 1.654902 6 N s
12 1.570084 1 C py 69 1.512926 3 N px
188 -1.427227 7 N s 72 1.373936 3 N s
Vector 167 Occ=0.000000D+00 E= 3.663049D+00
MO Center= 2.3D-01, 3.3D-02, 5.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.389260 2 O s 184 -4.090859 7 N s
159 3.024257 6 N s 126 -2.891998 5 O s
155 2.813221 6 N s 25 -2.631067 1 C dxy
188 -2.482327 7 N s 12 2.323864 1 C py
185 1.920727 7 N px 11 1.736675 1 C px
Vector 168 Occ=0.000000D+00 E= 3.678926D+00
MO Center= -1.2D-01, -1.1D-01, 4.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.747672 1 C s 184 -4.226557 7 N s
159 3.661909 6 N s 188 -3.667657 7 N s
126 -3.559881 5 O s 12 2.555243 1 C py
39 2.470252 2 O s 155 2.357323 6 N s
215 -2.320068 9 H s 185 1.888276 7 N px
Vector 169 Occ=0.000000D+00 E= 3.696971D+00
MO Center= -2.7D-01, -5.8D-02, -4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.283085 2 O s 184 -2.741083 7 N s
8 2.184720 1 C py 25 -2.166955 1 C dxy
155 2.068602 6 N s 97 -1.876304 4 C s
11 1.557023 1 C px 159 1.399427 6 N s
12 1.328559 1 C py 41 1.297844 2 O py
Vector 170 Occ=0.000000D+00 E= 3.766245D+00
MO Center= -2.9D-01, -2.5D+00, 3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.445130 6 N s 188 -1.269066 7 N s
210 -1.133557 8 H pz 39 1.060312 2 O s
25 -0.938355 1 C dxy 12 0.898096 1 C py
190 -0.771609 7 N py 10 0.758660 1 C s
126 -0.683015 5 O s 213 0.684382 8 H pz
Vector 171 Occ=0.000000D+00 E= 3.794810D+00
MO Center= -2.7D-01, 3.5D-01, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.468977 6 N s 97 -1.289391 4 C s
159 1.239922 6 N s 184 -1.101376 7 N s
25 -0.931543 1 C dxy 156 -0.893717 6 N px
39 0.774634 2 O s 115 -0.772813 4 C dyz
99 0.768228 4 C py 220 -0.767496 9 H pz
Vector 172 Occ=0.000000D+00 E= 3.833681D+00
MO Center= -1.8D-01, 6.6D-02, -1.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.914700 3 N s 97 -4.876856 4 C s
99 4.890165 4 C py 155 4.370085 6 N s
69 4.239438 3 N px 126 -4.238427 5 O s
10 -3.714142 1 C s 72 3.467707 3 N s
156 -2.567123 6 N px 12 -2.427546 1 C py
Vector 173 Occ=0.000000D+00 E= 3.919769D+00
MO Center= 3.2D-01, 3.5D-01, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.596869 7 N s 39 -2.808471 2 O s
97 2.805328 4 C s 10 -2.220734 1 C s
12 -2.204420 1 C py 188 1.970587 7 N s
111 -1.826895 4 C dxx 112 -1.765183 4 C dxy
93 -1.680237 4 C s 226 -1.684974 10 H s
Vector 174 Occ=0.000000D+00 E= 3.967692D+00
MO Center= 1.0D+00, -1.3D-01, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.255761 4 C s 99 -1.792406 4 C py
68 -1.745794 3 N s 155 -1.693859 6 N s
156 1.406279 6 N px 126 1.347345 5 O s
10 1.194413 1 C s 72 -1.147576 3 N s
183 -1.143002 7 N pz 225 -1.121765 10 H s
Vector 175 Occ=0.000000D+00 E= 4.046955D+00
MO Center= -3.6D-01, -9.6D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.626199 3 N s 184 -2.939879 7 N s
155 2.725322 6 N s 99 2.427837 4 C py
69 2.014416 3 N px 97 -1.911869 4 C s
11 1.897670 1 C px 12 -1.869353 1 C py
188 -1.838341 7 N s 70 -1.516632 3 N py
Vector 176 Occ=0.000000D+00 E= 4.057247D+00
MO Center= -6.0D-01, -5.2D-01, 6.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.720786 7 N s 25 1.306123 1 C dxy
71 1.035656 3 N pz 67 -0.987446 3 N pz
11 -0.977976 1 C px 188 0.943246 7 N s
159 -0.876864 6 N s 41 -0.841928 2 O py
63 0.777880 3 N pz 68 -0.757780 3 N s
Vector 177 Occ=0.000000D+00 E= 4.069338D+00
MO Center= -1.9D-01, -1.3D-01, 4.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.568533 1 C dxy 39 -1.909620 2 O s
10 1.556866 1 C s 226 -1.491247 10 H s
97 1.135254 4 C s 155 -1.124808 6 N s
156 1.122582 6 N px 216 1.115387 9 H s
14 1.100746 1 C s 184 1.103588 7 N s
Vector 178 Occ=0.000000D+00 E= 4.104127D+00
MO Center= 7.6D-01, 1.3D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.290445 3 N s 155 2.038530 6 N s
99 1.775748 4 C py 126 -1.580033 5 O s
156 -1.566482 6 N px 12 -1.372080 1 C py
98 -1.363086 4 C px 158 -1.253048 6 N pz
97 -1.239066 4 C s 154 1.080500 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.129805D+00
MO Center= 3.0D-01, 2.9D-01, 1.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 2.625807 6 N py 184 2.543217 7 N s
39 -2.093565 2 O s 12 -2.021705 1 C py
98 -2.023051 4 C px 70 -1.853786 3 N py
25 1.578077 1 C dxy 186 1.397238 7 N py
82 -1.306113 3 N dxx 159 1.277387 6 N s
Vector 180 Occ=0.000000D+00 E= 4.183157D+00
MO Center= -6.3D-01, -9.1D-01, 5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.519786 7 N s 99 3.204814 4 C py
159 2.966620 6 N s 126 -2.655963 5 O s
155 2.593331 6 N s 68 2.542536 3 N s
97 -2.547784 4 C s 188 -2.397410 7 N s
72 1.888808 3 N s 10 1.833789 1 C s
Vector 181 Occ=0.000000D+00 E= 4.219154D+00
MO Center= 5.8D-01, 1.5D-01, 8.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.050563 6 N s 68 3.521518 3 N s
184 2.315885 7 N s 114 -2.201532 4 C dyy
156 -2.113253 6 N px 69 2.087839 3 N px
93 -2.082096 4 C s 99 1.924855 4 C py
111 -1.853966 4 C dxx 95 1.814793 4 C py
Vector 182 Occ=0.000000D+00 E= 4.318845D+00
MO Center= 5.5D-01, 3.6D-01, 5.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -5.833227 4 C s 68 5.795370 3 N s
69 4.098745 3 N px 155 3.553167 6 N s
156 -3.131749 6 N px 99 3.072067 4 C py
10 -2.495605 1 C s 114 -2.300400 4 C dyy
12 -1.846689 1 C py 72 1.792860 3 N s
Vector 183 Occ=0.000000D+00 E= 4.325754D+00
MO Center= -9.4D-01, -8.8D-01, 1.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.857302 1 C px 39 2.561071 2 O s
70 -2.551000 3 N py 184 -2.248764 7 N s
114 1.934756 4 C dyy 97 1.803435 4 C s
156 1.511903 6 N px 206 -1.384600 8 H s
14 -1.368949 1 C s 74 -1.309784 3 N py
Vector 184 Occ=0.000000D+00 E= 4.869356D+00
MO Center= 1.2D-01, -6.1D-02, 3.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.301271 3 N dyz 184 -0.947231 7 N s
167 0.908697 6 N dyz 86 -0.892590 3 N dyz
196 0.844283 7 N dyz 173 -0.785493 6 N dyz
194 0.733873 7 N dxz 202 -0.712457 7 N dyz
11 0.636070 1 C px 200 -0.562866 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.907550D+00
MO Center= 1.0D+00, 1.3D-01, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.327011 7 N s 165 -1.158967 6 N dxz
167 1.031198 6 N dyz 194 -0.978541 7 N dxz
6 -0.865407 1 C s 171 0.866982 6 N dxz
155 0.802500 6 N s 200 0.765030 7 N dxz
173 -0.707602 6 N dyz 24 -0.702786 1 C dxx
Vector 186 Occ=0.000000D+00 E= 4.915329D+00
MO Center= 6.6D-01, -5.7D-01, 1.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.534880 7 N s 6 -3.155820 1 C s
24 -2.529945 1 C dxx 27 -2.061952 1 C dyy
185 -1.976639 7 N px 181 -1.871747 7 N px
68 -1.723109 3 N s 198 1.671033 7 N dxx
7 -1.647472 1 C px 10 1.518176 1 C s
Vector 187 Occ=0.000000D+00 E= 4.951869D+00
MO Center= 6.6D-01, -6.4D-01, 1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.585132 7 N dyz 202 -1.215815 7 N dyz
194 -0.824274 7 N dxz 80 -0.642610 3 N dyz
10 -0.629611 1 C s 86 0.617091 3 N dyz
200 0.583980 7 N dxz 28 0.538970 1 C dyz
187 -0.476697 7 N pz 68 0.441450 3 N s
Vector 188 Occ=0.000000D+00 E= 4.977839D+00
MO Center= 1.3D-01, 5.6D-02, 2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.249772 1 C s 97 -2.930546 4 C s
184 -2.797316 7 N s 155 2.650267 6 N s
93 1.523225 4 C s 157 -1.334379 6 N py
66 -1.326532 3 N py 186 -1.266408 7 N py
95 -1.219029 4 C py 159 -1.132484 6 N s
Vector 189 Occ=0.000000D+00 E= 4.997635D+00
MO Center= 1.1D-01, 2.6D-01, 1.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.667012 1 C s 167 1.114508 6 N dyz
97 -0.996000 4 C s 173 -0.891049 6 N dyz
80 -0.886306 3 N dyz 78 -0.864078 3 N dxz
84 0.832889 3 N dxz 86 0.718575 3 N dyz
115 0.671256 4 C dyz 39 -0.665157 2 O s
Vector 190 Occ=0.000000D+00 E= 5.032834D+00
MO Center= -6.5D-01, -6.9D-02, -7.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.438683 3 N dxz 84 -1.312946 3 N dxz
10 1.123286 1 C s 184 -1.108287 7 N s
68 -0.880667 3 N s 80 -0.828553 3 N dyz
86 0.736735 3 N dyz 39 -0.657737 2 O s
188 0.649801 7 N s 159 -0.631001 6 N s
Vector 191 Occ=0.000000D+00 E= 5.075145D+00
MO Center= 6.1D-01, 3.2D-02, 1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.365370 6 N dxz 171 -1.277211 6 N dxz
10 1.012721 1 C s 200 1.003596 7 N dxz
194 -0.989066 7 N dxz 184 -0.744788 7 N s
155 -0.699980 6 N s 68 -0.684318 3 N s
26 0.673527 1 C dxz 78 0.597413 3 N dxz
Vector 192 Occ=0.000000D+00 E= 5.096286D+00
MO Center= 1.3D-01, 5.0D-01, -3.9D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.125544 3 N s 184 3.224039 7 N s
97 -2.643666 4 C s 188 -2.333885 7 N s
157 2.172589 6 N py 159 2.098243 6 N s
186 1.782138 7 N py 10 -1.722395 1 C s
126 1.485172 5 O s 155 -1.448245 6 N s
Vector 193 Occ=0.000000D+00 E= 5.111843D+00
MO Center= -7.2D-01, -1.5D+00, 5.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.295582 2 O pz 68 -1.199677 3 N s
34 -1.050350 2 O pz 155 -1.041289 6 N s
10 0.998148 1 C s 42 -0.823123 2 O pz
84 -0.732253 3 N dxz 184 -0.735288 7 N s
78 0.710732 3 N dxz 97 0.646915 4 C s
Vector 194 Occ=0.000000D+00 E= 5.127230D+00
MO Center= -1.2D-01, 2.5D-01, -2.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.915392 7 N s 10 -2.566974 1 C s
215 -1.779755 9 H s 155 1.541988 6 N s
65 -1.277522 3 N px 97 -1.060540 4 C s
82 1.040599 3 N dxx 25 -1.021191 1 C dxy
69 -0.923777 3 N px 99 -0.853155 4 C py
Vector 195 Occ=0.000000D+00 E= 5.156380D+00
MO Center= 6.2D-01, 2.1D-01, 9.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.463191 3 N s 170 2.161031 6 N dxy
155 -2.085605 6 N s 157 -1.872971 6 N py
101 -1.753972 4 C s 14 1.678257 1 C s
126 -1.616625 5 O s 98 1.531177 4 C px
39 1.473899 2 O s 93 1.390602 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206039D+00
MO Center= -2.8D-01, 2.0D+00, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.438499 5 O pz 121 -1.163763 5 O pz
68 -1.081088 3 N s 184 -0.893588 7 N s
129 -0.845439 5 O pz 133 0.496061 5 O pz
171 0.490304 6 N dxz 155 0.472594 6 N s
104 -0.467231 4 C pz 6 0.452094 1 C s
Vector 197 Occ=0.000000D+00 E= 5.235771D+00
MO Center= 2.4D-01, 1.3D-01, 3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.988216 7 N s 126 2.040882 5 O s
170 -2.002464 6 N dxy 12 -1.958630 1 C py
185 -1.800922 7 N px 68 1.704292 3 N s
199 -1.660445 7 N dxy 83 -1.648004 3 N dxy
11 -1.544640 1 C px 99 -1.528361 4 C py
Vector 198 Occ=0.000000D+00 E= 5.278504D+00
MO Center= 6.6D-01, -8.8D-02, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.734513 6 N s 184 -5.494083 7 N s
186 -2.292765 7 N py 12 1.919359 1 C py
39 1.902331 2 O s 159 -1.885500 6 N s
11 1.581296 1 C px 199 1.436172 7 N dxy
193 -1.233652 7 N dxy 185 1.128449 7 N px
Vector 199 Occ=0.000000D+00 E= 5.291215D+00
MO Center= -5.8D-01, -4.2D-02, -7.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.714718 6 N s 188 -3.442676 7 N s
68 -3.372307 3 N s 101 -3.073884 4 C s
83 -2.873019 3 N dxy 155 -2.776491 6 N s
14 2.608824 1 C s 93 1.984297 4 C s
99 -1.892087 4 C py 186 1.582601 7 N py
Vector 200 Occ=0.000000D+00 E= 5.329475D+00
MO Center= 7.2D-01, 1.8D-01, 1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.746139 6 N s 184 -2.443075 7 N s
99 2.070246 4 C py 126 -1.524585 5 O s
156 -1.321807 6 N px 186 -1.163706 7 N py
130 -1.114379 5 O s 98 -1.000913 4 C px
170 -0.980558 6 N dxy 164 0.964552 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.398599D+00
MO Center= -4.1D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.247656 1 C s 188 -2.098877 7 N s
14 1.604311 1 C s 159 1.521653 6 N s
101 -1.291012 4 C s 85 1.205944 3 N dyy
216 -1.193065 9 H s 6 -1.175463 1 C s
24 -1.070825 1 C dxx 73 -1.069361 3 N px
Vector 202 Occ=0.000000D+00 E= 5.595644D+00
MO Center= 8.0D-01, -3.7D-01, 1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.585894 7 N s 155 -3.863432 6 N s
159 3.011861 6 N s 25 2.702560 1 C dxy
188 -2.697713 7 N s 180 -1.929668 7 N s
101 -1.804585 4 C s 97 -1.781543 4 C s
225 1.678797 10 H s 203 -1.475426 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.749060D+00
MO Center= -4.0D-02, 2.7D-01, -1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.686506 7 N s 159 -2.524294 6 N s
215 2.397363 9 H s 72 2.381268 3 N s
112 -2.237772 4 C dxy 65 1.752095 3 N px
225 -1.696058 10 H s 152 1.657924 6 N px
69 1.418099 3 N px 156 1.399030 6 N px
Vector 204 Occ=0.000000D+00 E= 5.796708D+00
MO Center= -3.1D-01, -8.7D-01, 6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.271261 7 N s 112 -2.168745 4 C dxy
68 1.988961 3 N s 69 1.572734 3 N px
10 -1.547755 1 C s 12 -1.518207 1 C py
25 -1.503000 1 C dxy 83 1.464663 3 N dxy
159 -1.457398 6 N s 72 1.398222 3 N s
Vector 205 Occ=0.000000D+00 E= 5.797476D+00
MO Center= 2.9D-01, 1.9D-01, 3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.998796 4 C s 114 -1.643080 4 C dyy
126 1.345131 5 O s 99 -1.314900 4 C py
12 1.267098 1 C py 156 1.264416 6 N px
82 1.147533 3 N dxx 226 -1.096363 10 H s
153 -1.035620 6 N py 215 -1.033524 9 H s
Vector 206 Occ=0.000000D+00 E= 5.961118D+00
MO Center= -1.2D-01, -6.2D-01, 5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.623330 6 N s 27 -2.138322 1 C dyy
68 1.748229 3 N s 7 1.639371 1 C px
112 1.465149 4 C dxy 11 1.381380 1 C px
69 1.388286 3 N px 72 1.381179 3 N s
114 -1.349971 4 C dyy 170 1.298166 6 N dxy
Vector 207 Occ=0.000000D+00 E= 6.008767D+00
MO Center= -1.0D-01, 3.0D-01, -2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.574722 3 N s 215 -3.487372 9 H s
225 2.915972 10 H s 155 -2.374791 6 N s
82 2.249241 3 N dxx 159 1.791485 6 N s
170 -1.775801 6 N dxy 72 -1.649536 3 N s
156 -1.594393 6 N px 221 -1.571029 9 H px
Vector 208 Occ=0.000000D+00 E= 6.318379D+00
MO Center= -5.7D-01, -1.4D+00, 6.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.344768 1 C dxy 37 -2.001246 2 O py
8 -1.525419 1 C py 27 1.438986 1 C dyy
54 -1.373113 2 O dxy 93 1.296976 4 C s
155 -1.293252 6 N s 7 -1.270935 1 C px
114 1.153492 4 C dyy 33 1.115674 2 O py
Vector 209 Occ=0.000000D+00 E= 6.600263D+00
MO Center= -3.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.377716 4 C dyy 95 2.818960 4 C py
124 2.333451 5 O py 93 1.952777 4 C s
25 -1.807994 1 C dxy 143 -1.659418 5 O dyy
155 -1.652801 6 N s 112 -1.622561 4 C dxy
126 -1.489348 5 O s 128 1.401532 5 O py
Vector 210 Occ=0.000000D+00 E= 6.842962D+00
MO Center= -4.0D-01, 2.0D+00, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.768439 5 O dxz 142 -0.919832 5 O dxz
113 0.454805 4 C dxz 49 0.414027 2 O dxz
138 0.414239 5 O dyz 51 -0.261991 2 O dyz
134 -0.252023 5 O dxx 55 -0.238850 2 O dxz
139 0.232076 5 O dzz 144 -0.218870 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.869503D+00
MO Center= -8.5D-01, -1.8D+00, 5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.545952 2 O dxz 55 -0.931049 2 O dxz
136 -0.540013 5 O dxz 52 0.496121 2 O dzz
51 -0.486209 2 O dyz 25 0.428751 1 C dxy
48 0.421817 2 O dxy 47 -0.404338 2 O dxx
54 -0.340110 2 O dxy 58 -0.312789 2 O dzz
Vector 212 Occ=0.000000D+00 E= 6.908974D+00
MO Center= -3.6D-01, 2.4D+00, -1.9D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.343617 4 C dyy 126 -0.934128 5 O s
134 -0.923713 5 O dxx 112 -0.885467 4 C dxy
139 0.879599 5 O dzz 95 0.837960 4 C py
99 0.654212 4 C py 145 -0.635322 5 O dzz
93 0.626350 4 C s 124 0.624646 5 O py
Vector 213 Occ=0.000000D+00 E= 6.935574D+00
MO Center= -8.9D-01, -2.1D+00, 7.4D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.773577 2 O dyz 57 -1.204138 2 O dyz
49 0.763909 2 O dxz 28 -0.618887 1 C dyz
55 -0.515937 2 O dxz 26 -0.428358 1 C dxz
42 -0.339233 2 O pz 48 -0.318598 2 O dxy
68 -0.291738 3 N s 159 -0.286041 6 N s
Vector 214 Occ=0.000000D+00 E= 7.088556D+00
MO Center= -3.6D-01, 2.4D+00, -1.8D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.939379 5 O dyz 144 -1.437397 5 O dyz
115 -1.063847 4 C dyz 129 0.526920 5 O pz
136 -0.380214 5 O dxz 135 -0.309811 5 O dxy
142 0.283729 5 O dxz 171 0.264506 6 N dxz
225 0.265158 10 H s 84 -0.250785 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.174229D+00
MO Center= -8.9D-01, -2.1D+00, 7.0D-02, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.529248 2 O s 40 1.857250 2 O px
27 -1.657037 1 C dyy 205 -1.629837 8 H s
184 1.416957 7 N s 25 1.090603 1 C dxy
47 -1.014013 2 O dxx 6 -1.007165 1 C s
58 -0.873904 2 O dzz 159 -0.871604 6 N s
Vector 216 Occ=0.000000D+00 E= 7.295224D+00
MO Center= -6.8D-01, -3.1D-01, -3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.220328 5 O s 39 3.028061 2 O s
41 1.598865 2 O py 128 -1.520835 5 O py
114 -1.392079 4 C dyy 159 -1.396936 6 N s
24 -1.290429 1 C dxx 111 -1.279989 4 C dxx
6 -1.156905 1 C s 25 -1.090000 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.306547D+00
MO Center= -3.5D-01, 2.4D+00, -1.9D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.606481 4 C dxy 135 -1.818099 5 O dxy
141 1.725100 5 O dxy 127 -1.000894 5 O px
184 -0.983456 7 N s 159 0.729986 6 N s
151 0.673173 6 N s 111 -0.606592 4 C dxx
64 -0.579012 3 N s 39 -0.556818 2 O s
Vector 218 Occ=0.000000D+00 E= 7.372179D+00
MO Center= -5.9D-01, 3.0D-01, -6.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.128552 5 O s 39 5.862753 2 O s
12 2.871261 1 C py 99 2.869477 4 C py
114 2.758049 4 C dyy 128 2.637531 5 O py
184 -1.929241 7 N s 93 1.604660 4 C s
6 -1.526732 1 C s 159 1.520660 6 N s
Vector 219 Occ=0.000000D+00 E= 7.452888D+00
MO Center= -8.9D-01, -1.9D+00, 6.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.066881 7 N s 159 -2.513840 6 N s
101 2.364005 4 C s 41 -2.168479 2 O py
54 -2.130812 2 O dxy 126 2.078862 5 O s
11 -2.014382 1 C px 14 -1.997077 1 C s
48 1.905044 2 O dxy 184 1.861714 7 N s
Vector 220 Occ=0.000000D+00 E= 8.786705D+00
MO Center= -2.7D-01, -7.9D-01, 4.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.221993 1 C s 6 5.562780 1 C s
97 3.552404 4 C s 18 -3.077801 1 C dxx
23 -3.077267 1 C dzz 21 -3.043586 1 C dyy
24 -2.959574 1 C dxx 27 -2.930577 1 C dyy
29 -2.893965 1 C dzz 93 1.768530 4 C s
Vector 221 Occ=0.000000D+00 E= 8.869559D+00
MO Center= -1.3D-01, 1.1D+00, -8.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.000565 4 C s 93 5.467283 4 C s
159 -3.554613 6 N s 114 -3.192561 4 C dyy
108 -3.053378 4 C dyy 188 3.066993 7 N s
110 -3.018390 4 C dzz 105 -2.991022 4 C dxx
116 -2.837200 4 C dzz 111 -2.787156 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273105D+01
MO Center= 1.0D+00, -2.1D-01, 1.8D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.188809 7 N s 155 -5.979119 6 N s
188 -5.005743 7 N s 180 4.906265 7 N s
159 4.467712 6 N s 151 -3.861781 6 N s
14 2.708859 1 C s 197 -2.499369 7 N dzz
192 -2.486149 7 N dxx 195 -2.425642 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281469D+01
MO Center= -9.5D-01, 1.6D-01, -1.5D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.576429 3 N s 64 6.411657 3 N s
81 -3.266067 3 N dzz 79 -3.218702 3 N dyy
76 -3.189477 3 N dxx 82 -3.041612 3 N dxx
85 -2.942054 3 N dyy 87 -2.793446 3 N dzz
72 -2.025872 3 N s 60 -1.877679 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288301D+01
MO Center= 1.0D+00, 3.1D-02, 1.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.250106 6 N s 151 5.190595 6 N s
180 4.610972 7 N s 184 3.965790 7 N s
166 -2.531583 6 N dyy 168 -2.487125 6 N dzz
163 -2.446389 6 N dxx 172 -2.156679 6 N dyy
195 -2.136308 7 N dyy 169 -2.081088 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767561D+01
MO Center= -8.4D-01, -1.5D+00, 3.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.098097 2 O s 39 6.050593 2 O s
47 -3.081080 2 O dxx 52 -3.087301 2 O dzz
50 -3.071700 2 O dyy 122 3.006966 5 O s
56 -2.609891 2 O dyy 53 -2.579410 2 O dxx
58 -2.588801 2 O dzz 43 -2.525665 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777147D+01
MO Center= -4.4D-01, 1.8D+00, -1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.806040 5 O s 122 6.869196 5 O s
39 -3.373280 2 O s 137 -3.092619 5 O dyy
134 -3.071794 5 O dxx 139 -3.078396 5 O dzz
99 -2.929267 4 C py 35 -2.818490 2 O s
140 -2.738415 5 O dxx 145 -2.725991 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.578258D+01
MO Center= -1.1D-01, 1.2D+00, -9.3D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.385426 4 C s 93 5.113326 4 C s
89 -4.514752 4 C s 159 -3.970515 6 N s
111 -3.353869 4 C dxx 116 -3.349904 4 C dzz
114 -3.240376 4 C dyy 188 3.212768 7 N s
110 -2.844445 4 C dzz 105 -2.751757 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587914D+01
MO Center= -2.7D-01, -9.0D-01, 5.0D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.811178 1 C s 6 5.268502 1 C s
2 -4.527977 1 C s 97 3.507730 4 C s
29 -3.335913 1 C dzz 27 -3.225791 1 C dyy
24 -3.162882 1 C dxx 23 -2.856136 1 C dzz
18 -2.737109 1 C dxx 21 -2.724698 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.026552D+01
MO Center= 7.2D-01, -3.4D-01, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.955605 7 N s 180 4.244762 7 N s
188 -3.685348 7 N s 176 -3.529889 7 N s
68 3.260139 3 N s 155 3.158268 6 N s
151 2.630576 6 N s 201 -2.197335 7 N dyy
203 -2.135461 7 N dzz 147 -2.108624 6 N s
Vector 230 Occ=0.000000D+00 E= 5.117910D+01
MO Center= 7.5D-01, 4.0D-02, 1.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.201751 6 N s 184 -6.945144 7 N s
188 5.272065 7 N s 159 -4.878778 6 N s
68 3.915392 3 N s 147 -3.201679 6 N s
151 3.122738 6 N s 180 -2.792310 7 N s
176 2.690557 7 N s 101 2.646352 4 C s
Vector 231 Occ=0.000000D+00 E= 5.133291D+01
MO Center= -4.1D-01, 2.8D-01, -7.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.988129 3 N s 155 -4.464819 6 N s
64 4.130023 3 N s 159 3.928051 6 N s
60 -3.843767 3 N s 82 -2.906392 3 N dxx
72 -2.852733 3 N s 85 -2.721464 3 N dyy
151 -2.544994 6 N s 87 -2.528199 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.706825D+01
MO Center= -5.3D-01, 1.0D+00, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.171278 5 O s 122 4.252620 5 O s
118 -3.613746 5 O s 39 3.064656 2 O s
35 2.969688 2 O s 31 -2.406628 2 O s
117 2.261639 5 O s 140 -2.133627 5 O dxx
145 -2.130183 5 O dzz 143 -2.070539 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.742841D+01
MO Center= -7.5D-01, -7.5D-01, -7.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.141897 2 O s 126 -5.224142 5 O s
35 4.280677 2 O s 31 -3.644247 2 O s
184 -3.073698 7 N s 122 -2.672977 5 O s
99 2.450554 4 C py 118 2.418903 5 O s
155 2.387208 6 N s 30 2.268393 2 O s
center of mass
--------------
x = -0.19574272 y = 0.10903913 z = 0.00990079
moments of inertia (a.u.)
------------------
800.683193944371 -65.358019856839 -26.970136004148
-65.358019856839 244.872832600273 52.392412612336
-26.970136004148 52.392412612336 1029.780723247759
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.045975 5.065729 5.065729 -10.177433
1 0 1 0 -1.340876 -2.710451 -2.710451 4.080026
1 0 0 1 0.138339 -0.291416 -0.291416 0.721171
2 2 0 0 -25.564634 -80.047268 -80.047268 134.529903
2 1 1 0 2.492699 -16.623934 -16.623934 35.740567
2 1 0 1 0.029340 -7.231572 -7.231572 14.492483
2 0 2 0 -33.161553 -223.252675 -223.252675 413.343796
2 0 1 1 -0.330459 13.731779 13.731779 -27.794017
2 0 0 2 -30.027846 -17.162610 -17.162610 4.297374
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.536583 -1.866302 0.106071 0.004277 -0.011780 0.002120
2 O -1.713005 -4.074857 0.143557 0.014622 -0.004441 0.003312
3 N -1.873843 0.316090 -0.289860 0.002557 0.002124 -0.000103
4 C -0.196722 2.359589 -0.188171 0.001051 -0.000016 -0.003854
5 O -0.678901 4.589572 -0.358027 -0.002744 0.006611 0.002112
6 N 2.036928 1.138456 0.245314 -0.003831 -0.000803 0.000445
7 N 1.826093 -1.471240 0.399076 -0.006775 -0.001516 -0.000474
8 H -0.567607 -5.357877 0.661728 -0.010268 0.008436 -0.002918
9 H -3.749215 0.534685 -0.454879 0.001908 0.002470 0.000117
10 H 3.750223 1.942626 0.240974 -0.000795 -0.001085 -0.000757
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.61 |
----------------------------------------
| WALL | 0.01 | 14.62 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 14 -392.70824782 -2.7D-03 0.01341 0.00312 0.09794 0.33079 1580.5
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 1.32433 -0.00557
2 Stretch 1 3 1.37054 0.00617
3 Stretch 1 7 1.27708 -0.00756
4 Stretch 2 8 0.95054 -0.01341
5 Stretch 3 4 1.39997 -0.00191
6 Stretch 3 9 1.00293 -0.00161
7 Stretch 4 5 1.21067 0.00687
8 Stretch 4 6 1.36649 -0.00088
9 Stretch 6 7 1.38788 0.00269
10 Stretch 6 10 1.00154 -0.00118
11 Bend 1 2 8 109.56748 0.00184
12 Bend 1 3 4 108.52274 0.00146
13 Bend 1 3 9 128.41873 0.00057
14 Bend 1 7 6 103.56043 0.00130
15 Bend 2 1 3 120.21216 0.00119
16 Bend 2 1 7 127.07474 0.00036
17 Bend 3 1 7 112.71261 -0.00155
18 Bend 3 4 5 128.05625 0.00100
19 Bend 3 4 6 100.92538 -0.00314
20 Bend 4 3 9 122.78865 -0.00205
21 Bend 4 6 7 114.25800 0.00194
22 Bend 4 6 10 125.57081 -0.00073
23 Bend 5 4 6 130.97232 0.00212
24 Bend 7 6 10 119.71527 -0.00118
25 Torsion 1 3 4 5 -177.11638 0.00068
26 Torsion 1 3 4 6 0.61397 0.00010
27 Torsion 1 7 6 4 -1.08378 0.00002
28 Torsion 1 7 6 10 -173.76344 -0.00014
29 Torsion 2 1 3 4 178.83230 -0.00027
30 Torsion 2 1 3 9 4.74619 0.00014
31 Torsion 2 1 7 6 -178.78620 0.00011
32 Torsion 3 1 2 8 -172.17366 0.00060
33 Torsion 3 1 7 6 1.46895 -0.00004
34 Torsion 3 4 6 7 0.26731 -0.00018
35 Torsion 3 4 6 10 172.44806 -0.00003
36 Torsion 4 3 1 7 -1.40327 -0.00013
37 Torsion 5 4 3 9 -2.62672 0.00047
38 Torsion 5 4 6 7 177.90028 -0.00082
39 Torsion 5 4 6 10 -9.91897 -0.00067
40 Torsion 6 4 3 9 175.10364 -0.00010
41 Torsion 7 1 2 8 8.09870 0.00045
42 Torsion 7 1 3 9 -175.48938 0.00027
Restricting large step in mode 1 eval= 1.9D-05 step=-7.2D-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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1581.8
Time prior to 1st pass: 1581.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7070134546 -6.96D+02 6.59D-04 1.22D-02 1588.8
d= 0,ls=0.0,diis 2 -392.7087047246 -1.69D-03 1.12D-04 4.34D-04 1595.7
d= 0,ls=0.0,diis 3 -392.7087645248 -5.98D-05 3.33D-05 2.82D-04 1602.6
d= 0,ls=0.0,diis 4 -392.7087878044 -2.33D-05 1.31D-05 1.30D-05 1609.5
d= 0,ls=0.0,diis 5 -392.7087892418 -1.44D-06 4.57D-06 2.58D-06 1616.3
d= 0,ls=0.0,diis 6 -392.7087895065 -2.65D-07 1.79D-06 2.72D-07 1623.2
Total DFT energy = -392.708789506497
One electron energy = -1134.888042353389
Coulomb energy = 489.116536296153
Exchange-Corr. energy = -49.828899848757
Nuclear repulsion energy = 302.891616399496
Numeric. integr. density = 51.999985735125
Total iterative time = 41.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970484D+01
MO Center= -9.2D-01, -2.1D+00, 9.9D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553996 2 O s 31 0.464390 2 O s
39 0.025271 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960192D+01
MO Center= -3.5D-01, 2.4D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464458 5 O s
126 0.029815 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482355D+01
MO Center= 1.1D+00, 6.1D-01, 1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458885 6 N s
155 0.039620 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481853D+01
MO Center= -9.9D-01, 1.7D-01, -1.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458893 3 N s
68 0.037757 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479120D+01
MO Center= 9.6D-01, -7.7D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560343 7 N s 176 0.458861 7 N s
184 0.041241 7 N s 188 -0.029166 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069512D+01
MO Center= -2.9D-01, -9.8D-01, 6.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566482 1 C s 2 0.453265 1 C s
10 0.069404 1 C s 6 0.027983 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069006D+01
MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566506 4 C s 89 0.453302 4 C s
97 0.068648 4 C s 93 0.026698 4 C s
Vector 8 Occ=2.000000D+00 E=-1.261978D+00
MO Center= -4.7D-01, -1.4D+00, 9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.410276 2 O s 39 0.253208 2 O s
6 0.211689 1 C s 64 0.149056 3 N s
31 -0.140072 2 O s 180 0.140551 7 N s
151 0.124218 6 N s 10 0.098012 1 C s
30 -0.090171 2 O s 2 -0.088597 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209975D+00
MO Center= -1.0D-01, 1.5D-01, 3.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.267826 2 O s 151 -0.234833 6 N s
122 -0.219726 5 O s 93 -0.209736 4 C s
39 0.194951 2 O s 64 -0.168245 3 N s
126 -0.168060 5 O s 180 -0.136905 7 N s
97 -0.095196 4 C s 31 -0.091514 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147206D+00
MO Center= -3.9D-02, 1.2D+00, -8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.399245 5 O s 126 0.267053 5 O s
180 -0.198209 7 N s 151 -0.161318 6 N s
118 -0.137555 5 O s 35 0.120370 2 O s
93 0.118340 4 C s 95 0.113128 4 C py
91 0.095975 4 C py 124 -0.090018 5 O py
Vector 11 Occ=2.000000D+00 E=-1.046566D+00
MO Center= -3.3D-01, 1.3D-01, -4.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419609 3 N s 151 -0.234331 6 N s
68 0.184313 3 N s 180 -0.171572 7 N s
60 -0.144263 3 N s 155 -0.122313 6 N s
184 -0.095739 7 N s 59 -0.092937 3 N s
147 0.082508 6 N s 6 0.075692 1 C s
Vector 12 Occ=2.000000D+00 E=-9.405248D-01
MO Center= 5.3D-01, -4.9D-04, 9.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301963 6 N s 180 -0.296233 7 N s
6 -0.218201 1 C s 122 -0.139909 5 O s
155 0.138052 6 N s 93 0.135763 4 C s
184 -0.118269 7 N s 35 0.112062 2 O s
147 -0.101310 6 N s 176 0.099988 7 N s
Vector 13 Occ=2.000000D+00 E=-7.765183D-01
MO Center= -2.4D-01, -5.3D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.197632 4 C s 37 0.194080 2 O py
66 -0.155605 3 N py 6 0.152462 1 C s
7 -0.134458 1 C px 33 0.130841 2 O py
152 0.130448 6 N px 41 0.125152 2 O py
151 0.114148 6 N s 205 -0.111379 8 H s
Vector 14 Occ=2.000000D+00 E=-7.571539D-01
MO Center= -2.3D-01, -6.9D-02, 3.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.223865 1 C s 93 0.170577 4 C s
180 -0.164585 7 N s 65 0.161307 3 N px
215 -0.148055 9 H s 152 -0.141868 6 N px
64 -0.139858 3 N s 37 0.129363 2 O py
68 -0.116882 3 N s 153 0.113187 6 N py
Vector 15 Occ=2.000000D+00 E=-6.642559D-01
MO Center= -3.3D-01, -4.4D-01, 1.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.203084 1 C py 66 -0.166674 3 N py
93 -0.154136 4 C s 182 0.141490 7 N py
37 -0.136224 2 O py 153 -0.132992 6 N py
4 0.131876 1 C py 65 0.126841 3 N px
126 0.124252 5 O s 122 0.119151 5 O s
Vector 16 Occ=2.000000D+00 E=-6.359378D-01
MO Center= -4.3D-02, -5.8D-01, 7.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.203099 2 O py 153 -0.172544 6 N py
66 0.140394 3 N py 33 0.136661 2 O py
41 0.132956 2 O py 205 -0.129297 8 H s
8 -0.115646 1 C py 149 -0.113219 6 N py
182 0.113178 7 N py 94 -0.112130 4 C px
Vector 17 Occ=2.000000D+00 E=-6.020783D-01
MO Center= -3.4D-02, 1.9D-01, -1.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.177798 6 N px 65 0.166300 3 N px
9 -0.133949 1 C pz 225 0.132077 10 H s
215 -0.126267 9 H s 96 -0.125238 4 C pz
94 -0.119676 4 C px 148 0.119633 6 N px
61 0.111119 3 N px 67 -0.109737 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.892657D-01
MO Center= -8.0D-02, 8.7D-02, 4.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 -0.159272 6 N px 94 0.152399 4 C px
65 -0.147671 3 N px 9 -0.134967 1 C pz
67 -0.131863 3 N pz 38 -0.128421 2 O pz
154 -0.113242 6 N pz 42 -0.109787 2 O pz
225 -0.108929 10 H s 148 -0.105889 6 N px
Vector 19 Occ=2.000000D+00 E=-5.332824D-01
MO Center= -5.1D-01, 7.7D-01, -9.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265422 5 O s 124 0.252900 5 O py
36 0.222082 2 O px 122 0.207816 5 O s
120 0.179018 5 O py 95 -0.174875 4 C py
40 0.172653 2 O px 128 0.161434 5 O py
32 0.151421 2 O px 93 -0.148637 4 C s
Vector 20 Occ=2.000000D+00 E=-5.125624D-01
MO Center= -4.1D-01, -4.7D-01, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.288467 2 O pz 42 0.253776 2 O pz
34 0.192521 2 O pz 96 -0.179122 4 C pz
125 -0.153791 5 O pz 154 -0.138731 6 N pz
129 -0.130243 5 O pz 9 0.119215 1 C pz
158 -0.117685 6 N pz 92 -0.112770 4 C pz
Vector 21 Occ=2.000000D+00 E=-5.102521D-01
MO Center= -4.5D-01, -2.7D-01, -6.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.261632 2 O px 40 0.204316 2 O px
39 -0.202403 2 O s 124 -0.187592 5 O py
32 0.178409 2 O px 126 -0.153782 5 O s
120 -0.133332 5 O py 122 -0.132702 5 O s
35 -0.129617 2 O s 95 0.128213 4 C py
Vector 22 Occ=2.000000D+00 E=-4.298935D-01
MO Center= 2.3D-01, 3.9D-01, 5.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.226056 7 N pz 125 0.215871 5 O pz
187 -0.186193 7 N pz 129 0.182966 5 O pz
154 -0.181032 6 N pz 158 -0.152746 6 N pz
38 0.150365 2 O pz 179 -0.146728 7 N pz
121 0.144546 5 O pz 42 0.138472 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.248165D-01
MO Center= 7.5D-01, -2.7D-01, 1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.254966 7 N px 180 0.246380 7 N s
185 0.216363 7 N px 184 0.209426 7 N s
177 0.178760 7 N px 182 -0.171555 7 N py
186 -0.149214 7 N py 6 -0.137516 1 C s
151 -0.127429 6 N s 123 0.124176 5 O px
Vector 24 Occ=2.000000D+00 E=-3.932652D-01
MO Center= -5.1D-01, 1.1D-01, -7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324354 3 N pz 71 0.299809 3 N pz
63 0.208578 3 N pz 154 -0.174040 6 N pz
38 -0.169601 2 O pz 158 -0.160491 6 N pz
42 -0.159438 2 O pz 125 -0.132313 5 O pz
129 -0.115175 5 O pz 34 -0.113387 2 O pz
Vector 25 Occ=2.000000D+00 E=-3.564991D-01
MO Center= -1.3D-01, 1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.361258 5 O px 127 0.328701 5 O px
119 0.245256 5 O px 159 -0.144276 6 N s
184 -0.144107 7 N s 112 0.141606 4 C dxy
66 0.128353 3 N py 182 0.107228 7 N py
153 -0.093377 6 N py 152 0.089883 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906828D-01
MO Center= 3.0D-01, 2.9D-01, 5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245056 6 N pz 154 0.236273 6 N pz
183 -0.227235 7 N pz 187 -0.223614 7 N pz
125 -0.215090 5 O pz 129 -0.199481 5 O pz
9 -0.164051 1 C pz 13 -0.155997 1 C pz
150 0.154324 6 N pz 179 -0.149682 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.186051D-02
MO Center= -6.5D-01, -2.4D+00, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.837135 4 C s 207 -1.740950 8 H s
188 1.560425 7 N s 16 -1.484943 1 C py
14 -1.424190 1 C s 72 1.210322 3 N s
217 -0.918320 9 H s 103 -0.605761 4 C py
227 -0.437087 10 H s 73 -0.401938 3 N px
Vector 28 Occ=0.000000D+00 E= 6.500211D-03
MO Center= 3.5D-01, -2.8D-01, 8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.527162 8 H s 227 -1.526743 10 H s
217 -1.303749 9 H s 188 1.035439 7 N s
16 0.994070 1 C py 160 0.727666 6 N px
226 -0.532268 10 H s 161 0.528374 6 N py
73 -0.471834 3 N px 130 0.445866 5 O s
Vector 29 Occ=0.000000D+00 E= 1.188503D-02
MO Center= 7.6D-02, 4.2D-01, -2.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.198409 9 H s 227 -2.124394 10 H s
188 1.848667 7 N s 14 -1.570207 1 C s
101 1.532072 4 C s 160 1.488533 6 N px
73 1.471223 3 N px 159 -1.415635 6 N s
16 -0.941595 1 C py 216 0.728500 9 H s
Vector 30 Occ=0.000000D+00 E= 4.117208D-02
MO Center= -2.6D-01, -4.2D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.593286 1 C pz 73 1.070859 3 N px
104 0.946490 4 C pz 101 -0.767866 4 C s
160 0.761654 6 N px 75 -0.643789 3 N pz
216 0.629402 9 H s 16 0.577076 1 C py
72 0.579169 3 N s 10 -0.461164 1 C s
Vector 31 Occ=0.000000D+00 E= 5.177615D-02
MO Center= -1.0D-01, -7.4D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.411802 1 C s 101 5.028648 4 C s
72 -3.372837 3 N s 188 -3.279103 7 N s
10 1.860516 1 C s 97 1.857942 4 C s
217 -1.625673 9 H s 227 -1.596171 10 H s
159 -1.492919 6 N s 15 1.359152 1 C px
Vector 32 Occ=0.000000D+00 E= 6.001936D-02
MO Center= -1.1D+00, 9.0D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.633323 4 C py 101 3.369243 4 C s
16 -2.921738 1 C py 159 -2.552184 6 N s
72 -2.342889 3 N s 15 -2.296059 1 C px
130 2.190824 5 O s 43 -2.067900 2 O s
207 -1.890968 8 H s 10 1.429199 1 C s
Vector 33 Occ=0.000000D+00 E= 6.203172D-02
MO Center= 3.7D-01, -3.7D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.817087 7 N s 15 -4.291718 1 C px
159 -2.793387 6 N s 72 -2.364734 3 N s
16 2.119606 1 C py 101 1.908593 4 C s
102 1.692262 4 C px 217 -1.683985 9 H s
130 -1.507933 5 O s 97 1.296041 4 C s
Vector 34 Occ=0.000000D+00 E= 7.092097D-02
MO Center= 2.2D-01, -4.0D-01, 4.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.750483 1 C s 13 -0.671119 1 C pz
191 0.542060 7 N pz 104 -0.415387 4 C pz
72 -0.412346 3 N s 187 0.372699 7 N pz
9 -0.324724 1 C pz 162 -0.316291 6 N pz
16 0.278426 1 C py 100 0.270815 4 C pz
Vector 35 Occ=0.000000D+00 E= 8.370762D-02
MO Center= -3.6D-01, 3.4D-01, -7.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.978708 1 C pz 104 -1.724311 4 C pz
101 -0.877656 4 C s 159 0.881046 6 N s
160 -0.803369 6 N px 191 -0.753324 7 N pz
14 0.633354 1 C s 16 0.610662 1 C py
72 -0.565319 3 N s 73 -0.535682 3 N px
Vector 36 Occ=0.000000D+00 E= 9.116961D-02
MO Center= -2.6D-01, 9.3D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.839574 4 C pz 17 -0.884018 1 C pz
16 -0.844165 1 C py 72 0.831798 3 N s
159 0.820560 6 N s 162 -0.778110 6 N pz
188 -0.724985 7 N s 103 0.713887 4 C py
14 0.668274 1 C s 133 -0.658195 5 O pz
Vector 37 Occ=0.000000D+00 E= 9.653982D-02
MO Center= -1.1D-02, -7.6D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.761435 7 N s 72 6.696888 3 N s
14 5.071297 1 C s 16 -4.471441 1 C py
159 4.289189 6 N s 101 -3.790685 4 C s
207 -3.676299 8 H s 103 3.391965 4 C py
43 -3.093462 2 O s 102 2.971008 4 C px
Vector 38 Occ=0.000000D+00 E= 1.091227D-01
MO Center= -1.6D-01, 9.8D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.708879 6 N s 14 8.548560 1 C s
101 -7.883595 4 C s 102 -6.516085 4 C px
72 -3.542550 3 N s 103 3.166863 4 C py
217 -3.130355 9 H s 227 3.090406 10 H s
188 -2.842500 7 N s 15 -2.387383 1 C px
Vector 39 Occ=0.000000D+00 E= 1.176268D-01
MO Center= 1.1D-01, -1.0D+00, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.132116 4 C s 14 -17.269018 1 C s
188 12.188557 7 N s 16 -10.736933 1 C py
159 -8.846345 6 N s 103 -7.796663 4 C py
207 -3.285406 8 H s 190 2.818166 7 N py
74 -2.742965 3 N py 43 -2.705377 2 O s
Vector 40 Occ=0.000000D+00 E= 1.365209D-01
MO Center= 6.0D-02, 1.4D-01, -3.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.393889 1 C s 16 1.671959 1 C py
159 1.575161 6 N s 72 -1.510822 3 N s
75 -1.389629 3 N pz 97 1.271820 4 C s
10 1.240131 1 C s 101 -1.038997 4 C s
217 -1.038509 9 H s 188 -1.002914 7 N s
Vector 41 Occ=0.000000D+00 E= 1.402283D-01
MO Center= -2.5D+00, 2.7D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.259596 1 C s 159 9.014276 6 N s
101 -7.309895 4 C s 16 6.850004 1 C py
73 -6.023925 3 N px 188 -5.412473 7 N s
217 -4.801284 9 H s 72 -4.178370 3 N s
103 3.351776 4 C py 10 2.888906 1 C s
Vector 42 Occ=0.000000D+00 E= 1.445727D-01
MO Center= 1.0D+00, 4.1D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.098325 7 N s 159 7.638010 6 N s
14 -6.295850 1 C s 161 -5.399142 6 N py
190 -4.123963 7 N py 101 3.693236 4 C s
160 -3.637421 6 N px 72 -2.745389 3 N s
227 2.431495 10 H s 74 -1.834170 3 N py
Vector 43 Occ=0.000000D+00 E= 1.536292D-01
MO Center= 1.7D+00, 5.2D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.261256 7 N s 159 -6.848560 6 N s
160 -4.355257 6 N px 190 4.145887 7 N py
227 3.468212 10 H s 101 -3.243141 4 C s
73 -3.162061 3 N px 161 2.640483 6 N py
97 -1.948017 4 C s 216 -1.676988 9 H s
Vector 44 Occ=0.000000D+00 E= 1.730901D-01
MO Center= -3.4D-01, -1.2D+00, -3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.684042 4 C s 16 -12.065207 1 C py
14 -9.521409 1 C s 159 -6.720329 6 N s
10 5.272143 1 C s 103 -5.171326 4 C py
188 4.783242 7 N s 207 -3.974506 8 H s
190 3.615052 7 N py 160 -2.535376 6 N px
Vector 45 Occ=0.000000D+00 E= 1.860945D-01
MO Center= 3.6D-01, -5.4D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.719016 4 C s 97 -3.219386 4 C s
15 -2.562455 1 C px 188 -2.421226 7 N s
103 -2.340966 4 C py 189 2.263995 7 N px
190 -2.019858 7 N py 72 -1.948905 3 N s
160 -1.949277 6 N px 43 -1.915565 2 O s
Vector 46 Occ=0.000000D+00 E= 1.997192D-01
MO Center= 1.1D-01, 6.3D-02, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.967039 4 C s 14 -5.820478 1 C s
16 -4.648063 1 C py 159 -4.608768 6 N s
103 -3.104627 4 C py 97 2.354977 4 C s
72 -1.945445 3 N s 162 1.883484 6 N pz
188 1.842912 7 N s 75 1.705460 3 N pz
Vector 47 Occ=0.000000D+00 E= 2.010208D-01
MO Center= -2.0D-01, 1.6D-01, 9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.101445 4 C s 72 -6.934410 3 N s
16 -5.863052 1 C py 159 -5.888457 6 N s
14 -4.537961 1 C s 97 4.535307 4 C s
103 -3.964877 4 C py 188 2.112583 7 N s
73 -2.060264 3 N px 190 1.821427 7 N py
Vector 48 Occ=0.000000D+00 E= 2.076838D-01
MO Center= 6.8D-01, -7.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.817649 7 N pz 162 -2.261224 6 N pz
159 1.374997 6 N s 14 -1.115139 1 C s
72 1.026280 3 N s 17 -1.018708 1 C pz
75 0.781856 3 N pz 46 -0.679627 2 O pz
10 -0.649056 1 C s 16 -0.614633 1 C py
Vector 49 Occ=0.000000D+00 E= 2.171889D-01
MO Center= 1.1D-01, -9.7D-01, -8.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.356412 1 C s 72 -9.168713 3 N s
16 5.444528 1 C py 188 -4.250142 7 N s
10 3.944616 1 C s 97 3.916588 4 C s
159 -3.153443 6 N s 206 2.946304 8 H s
101 -2.158960 4 C s 43 -2.036513 2 O s
Vector 50 Occ=0.000000D+00 E= 2.299792D-01
MO Center= -5.0D-01, 3.0D-02, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.023065 1 C s 16 5.379258 1 C py
74 5.354048 3 N py 15 -3.885251 1 C px
101 -3.483336 4 C s 102 3.419814 4 C px
190 -3.175198 7 N py 160 2.827355 6 N px
161 -2.323028 6 N py 159 -2.199002 6 N s
Vector 51 Occ=0.000000D+00 E= 2.418064D-01
MO Center= -1.8D-01, -4.7D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.765527 6 N s 101 -10.264193 4 C s
72 -7.862397 3 N s 14 7.758147 1 C s
16 6.545380 1 C py 190 -6.070772 7 N py
188 -4.812712 7 N s 74 3.599240 3 N py
43 -3.562479 2 O s 226 -3.519934 10 H s
Vector 52 Occ=0.000000D+00 E= 2.481030D-01
MO Center= -4.7D-02, -9.6D-01, -9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.890931 1 C s 16 6.967269 1 C py
188 6.584273 7 N s 161 6.383897 6 N py
101 -6.293336 4 C s 159 -6.126639 6 N s
10 5.215388 1 C s 72 -4.420163 3 N s
15 2.984355 1 C px 73 -2.716213 3 N px
Vector 53 Occ=0.000000D+00 E= 2.513932D-01
MO Center= -6.5D-01, -1.1D+00, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.592986 1 C s 101 -6.260807 4 C s
159 5.570939 6 N s 16 5.148333 1 C py
72 -4.128696 3 N s 190 -2.367915 7 N py
10 2.311253 1 C s 17 2.019173 1 C pz
46 -1.999209 2 O pz 43 -1.658228 2 O s
Vector 54 Occ=0.000000D+00 E= 2.710909D-01
MO Center= -8.0D-02, 3.1D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.626198 1 C s 159 6.679137 6 N s
188 -6.169232 7 N s 73 -4.627348 3 N px
216 -4.217475 9 H s 74 4.164567 3 N py
10 3.992202 1 C s 226 -3.729671 10 H s
101 -3.548405 4 C s 160 2.332770 6 N px
Vector 55 Occ=0.000000D+00 E= 2.828607D-01
MO Center= 1.2D-01, 2.2D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.992360 7 N s 14 -9.695029 1 C s
101 8.448850 4 C s 226 -4.828679 10 H s
43 4.354764 2 O s 160 4.302495 6 N px
161 4.315142 6 N py 159 -4.121822 6 N s
74 -4.011428 3 N py 73 -3.430756 3 N px
Vector 56 Occ=0.000000D+00 E= 2.936041D-01
MO Center= -1.9D-01, 3.5D-02, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.980490 3 N s 188 -11.811780 7 N s
161 -8.205059 6 N py 159 8.127115 6 N s
216 -6.868519 9 H s 73 -6.212174 3 N px
101 5.066880 4 C s 14 -4.808990 1 C s
190 -4.479434 7 N py 102 4.434287 4 C px
Vector 57 Occ=0.000000D+00 E= 3.043528D-01
MO Center= -5.5D-01, -4.3D-01, -1.2D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.113061 6 N s 188 -4.981235 7 N s
72 4.704256 3 N s 101 -4.667077 4 C s
160 -3.794066 6 N px 45 -2.546731 2 O py
16 -2.493232 1 C py 189 2.475281 7 N px
206 -2.235967 8 H s 130 -2.203662 5 O s
Vector 58 Occ=0.000000D+00 E= 3.173349D-01
MO Center= 1.5D-01, 5.8D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.325291 7 N s 159 -13.986469 6 N s
190 7.964320 7 N py 101 -6.643472 4 C s
14 5.373734 1 C s 206 3.766588 8 H s
103 3.659486 4 C py 161 3.520147 6 N py
160 -3.479042 6 N px 97 -3.180267 4 C s
Vector 59 Occ=0.000000D+00 E= 3.211630D-01
MO Center= -2.6D-01, 1.6D+00, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.750991 7 N s 159 -7.532515 6 N s
190 3.791589 7 N py 104 -3.020030 4 C pz
133 2.411740 5 O pz 160 -2.292506 6 N px
73 -2.142875 3 N px 17 1.984539 1 C pz
72 -1.867665 3 N s 226 1.875703 10 H s
Vector 60 Occ=0.000000D+00 E= 3.291843D-01
MO Center= -1.9D-01, 2.6D-01, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.169094 4 C s 14 12.977447 1 C s
72 10.466291 3 N s 188 -9.631402 7 N s
73 8.313899 3 N px 103 6.020738 4 C py
160 5.790799 6 N px 97 -4.645896 4 C s
226 -4.234359 10 H s 43 -4.166100 2 O s
Vector 61 Occ=0.000000D+00 E= 3.379933D-01
MO Center= -1.0D-01, 1.5D+00, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.914183 6 N s 188 -20.109549 7 N s
190 -7.113959 7 N py 161 -6.861416 6 N py
14 6.814940 1 C s 101 -6.705869 4 C s
102 -4.367109 4 C px 103 3.892505 4 C py
160 3.631227 6 N px 226 -3.348754 10 H s
Vector 62 Occ=0.000000D+00 E= 3.464106D-01
MO Center= 2.2D-01, 1.4D+00, -9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.285659 6 N s 188 -26.233214 7 N s
14 18.092748 1 C s 101 -18.041934 4 C s
103 9.062381 4 C py 16 7.972113 1 C py
190 -7.198711 7 N py 161 -7.090067 6 N py
160 -6.834119 6 N px 97 -5.321930 4 C s
Vector 63 Occ=0.000000D+00 E= 3.629677D-01
MO Center= 1.1D-01, 3.8D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.874862 6 N s 188 -25.013787 7 N s
101 -21.311833 4 C s 14 18.732963 1 C s
16 15.705831 1 C py 72 -10.953801 3 N s
190 -11.000173 7 N py 161 -9.078402 6 N py
103 8.165867 4 C py 130 6.863606 5 O s
Vector 64 Occ=0.000000D+00 E= 3.765720D-01
MO Center= -4.0D-01, -1.1D+00, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.579102 2 O s 188 -12.463906 7 N s
101 -8.323588 4 C s 159 6.257743 6 N s
97 -5.676007 4 C s 16 5.278579 1 C py
160 -5.148120 6 N px 74 4.162854 3 N py
189 3.159542 7 N px 226 2.992945 10 H s
Vector 65 Occ=0.000000D+00 E= 3.846436D-01
MO Center= -7.9D-02, -4.1D-01, 7.7D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.673026 4 C s 16 -9.446888 1 C py
159 -8.710857 6 N s 188 8.257268 7 N s
14 -6.902556 1 C s 190 6.128786 7 N py
160 -6.057098 6 N px 103 -5.508899 4 C py
43 -5.398683 2 O s 10 5.314262 1 C s
Vector 66 Occ=0.000000D+00 E= 4.045305D-01
MO Center= -6.4D-01, 1.2D+00, -2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.991698 5 O s 188 -9.826990 7 N s
74 -6.616059 3 N py 161 -5.065288 6 N py
159 4.551182 6 N s 97 -4.337030 4 C s
132 -4.198721 5 O py 45 -3.043554 2 O py
190 -2.951658 7 N py 43 -2.745179 2 O s
Vector 67 Occ=0.000000D+00 E= 4.763041D-01
MO Center= -5.1D-01, -5.2D-02, -2.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.961427 6 N s 101 -7.176825 4 C s
216 -6.064138 9 H s 16 4.825413 1 C py
73 -4.504300 3 N px 188 -3.821448 7 N s
130 3.680166 5 O s 14 3.450992 1 C s
43 3.312184 2 O s 12 3.247784 1 C py
Vector 68 Occ=0.000000D+00 E= 5.052504D-01
MO Center= 7.5D-02, 4.7D-01, -4.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.133790 6 N s 188 -13.440980 7 N s
97 -11.895988 4 C s 101 -10.325910 4 C s
14 8.004536 1 C s 10 7.729650 1 C s
190 -5.715753 7 N py 130 4.841423 5 O s
226 -4.141300 10 H s 161 -3.988499 6 N py
Vector 69 Occ=0.000000D+00 E= 5.207265D-01
MO Center= -2.3D-01, -6.8D-01, 7.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.878351 6 N s 97 -4.764550 4 C s
10 4.691191 1 C s 206 -3.552180 8 H s
188 -3.497396 7 N s 16 -3.237533 1 C py
101 2.828832 4 C s 14 -2.776992 1 C s
130 2.333958 5 O s 11 -2.114510 1 C px
Vector 70 Occ=0.000000D+00 E= 5.490457D-01
MO Center= -1.6D-01, -2.7D-01, 1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.937708 7 N s 10 5.723484 1 C s
159 3.197077 6 N s 72 2.790452 3 N s
43 -2.555233 2 O s 160 2.252353 6 N px
14 2.171525 1 C s 190 -1.711261 7 N py
6 -1.628372 1 C s 13 1.534815 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.604783D-01
MO Center= -5.1D-03, -5.0D-01, -8.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.762857 1 C s 97 13.871314 4 C s
72 -7.156777 3 N s 14 6.337364 1 C s
101 6.127479 4 C s 6 -5.140295 1 C s
73 -4.693117 3 N px 184 -4.438074 7 N s
43 -3.934427 2 O s 11 3.711558 1 C px
Vector 72 Occ=0.000000D+00 E= 5.808346D-01
MO Center= -3.0D-01, -1.4D+00, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.534311 3 N s 10 -10.454091 1 C s
14 -8.806120 1 C s 68 5.671059 3 N s
206 -5.519705 8 H s 16 -5.473579 1 C py
74 -4.693941 3 N py 12 -4.290343 1 C py
216 -3.675296 9 H s 101 2.974774 4 C s
Vector 73 Occ=0.000000D+00 E= 6.003520D-01
MO Center= -2.0D-01, 1.2D-01, -2.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.318261 7 N s 159 -3.331837 6 N s
97 3.222801 4 C s 10 -2.997912 1 C s
72 1.801399 3 N s 14 -1.728064 1 C s
190 1.716391 7 N py 68 1.697594 3 N s
100 -1.656267 4 C pz 226 -1.502763 10 H s
Vector 74 Occ=0.000000D+00 E= 6.079110D-01
MO Center= 4.9D-01, -8.6D-02, 9.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.137680 3 N s 188 7.805347 7 N s
68 7.004649 3 N s 14 -6.524015 1 C s
16 -5.924663 1 C py 99 5.682033 4 C py
130 -4.899226 5 O s 190 4.784174 7 N py
101 4.359773 4 C s 226 -4.246108 10 H s
Vector 75 Occ=0.000000D+00 E= 6.276249D-01
MO Center= -1.1D-01, -5.4D-01, 2.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.455921 4 C s 188 5.692771 7 N s
159 -5.518259 6 N s 10 -5.485017 1 C s
160 3.561508 6 N px 43 2.718226 2 O s
99 -2.342680 4 C py 155 -2.295545 6 N s
93 -2.179641 4 C s 226 -2.014032 10 H s
Vector 76 Occ=0.000000D+00 E= 6.324359D-01
MO Center= -1.1D-01, -4.3D-01, 9.5D-03, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.482330 4 C s 159 -8.686992 6 N s
188 7.794024 7 N s 10 -6.779383 1 C s
43 5.009557 2 O s 99 -4.934561 4 C py
155 -4.129356 6 N s 68 -4.038712 3 N s
160 4.050817 6 N px 93 -3.808320 4 C s
Vector 77 Occ=0.000000D+00 E= 6.573773D-01
MO Center= -2.6D-01, 6.4D-01, -1.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.471005 6 N s 216 7.258649 9 H s
72 -6.339365 3 N s 73 5.552125 3 N px
226 -5.500722 10 H s 102 -5.087912 4 C px
10 -4.277467 1 C s 161 3.807194 6 N py
101 -3.720741 4 C s 98 -3.555044 4 C px
Vector 78 Occ=0.000000D+00 E= 6.648879D-01
MO Center= 7.6D-02, -1.7D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.905878 4 C s 11 -6.282833 1 C px
184 5.280535 7 N s 72 -4.829155 3 N s
188 3.476226 7 N s 43 -3.331843 2 O s
93 -3.130841 4 C s 39 -2.852914 2 O s
98 2.815390 4 C px 68 2.787363 3 N s
Vector 79 Occ=0.000000D+00 E= 6.947596D-01
MO Center= -1.5D-01, -4.2D-01, 2.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.729005 3 N s 159 -2.550092 6 N s
98 1.952563 4 C px 102 1.822988 4 C px
161 -1.411835 6 N py 226 1.406632 10 H s
100 -1.159686 4 C pz 216 -1.150737 9 H s
74 0.983908 3 N py 162 0.912900 6 N pz
Vector 80 Occ=0.000000D+00 E= 7.211284D-01
MO Center= -5.5D-01, 3.5D-01, -5.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.515736 3 N s 101 -6.522601 4 C s
155 -5.323643 6 N s 12 -4.823100 1 C py
73 4.265520 3 N px 159 -3.555515 6 N s
10 -3.375108 1 C s 69 3.217144 3 N px
98 3.162232 4 C px 43 -3.110102 2 O s
Vector 81 Occ=0.000000D+00 E= 7.243809D-01
MO Center= 1.4D-01, 3.0D-01, 5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.597906 1 C s 72 -2.705678 3 N s
101 -2.551187 4 C s 99 -1.893054 4 C py
160 -1.471058 6 N px 189 1.346087 7 N px
70 -1.302823 3 N py 190 1.202423 7 N py
161 1.190054 6 N py 184 1.193747 7 N s
Vector 82 Occ=0.000000D+00 E= 7.317220D-01
MO Center= -2.5D-02, 1.8D-02, -1.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.743236 1 C s 101 -9.462272 4 C s
99 -7.873818 4 C py 130 6.188460 5 O s
72 -5.915965 3 N s 184 4.977261 7 N s
16 4.900883 1 C py 126 3.502755 5 O s
68 -2.632971 3 N s 97 -2.512726 4 C s
Vector 83 Occ=0.000000D+00 E= 7.340414D-01
MO Center= -2.3D-01, 1.0D+00, -2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.214572 4 C s 98 -5.460939 4 C px
130 -5.303758 5 O s 10 5.169361 1 C s
101 5.145699 4 C s 72 -4.375831 3 N s
160 -4.072528 6 N px 226 3.214195 10 H s
43 -2.869977 2 O s 73 -2.875682 3 N px
Vector 84 Occ=0.000000D+00 E= 7.713561D-01
MO Center= 2.5D-01, 4.5D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.632542 6 N s 155 -5.248939 6 N s
101 -4.478577 4 C s 160 -3.024261 6 N px
188 2.954299 7 N s 68 -2.554525 3 N s
11 -2.345021 1 C px 72 -2.190261 3 N s
151 1.873249 6 N s 73 -1.768669 3 N px
Vector 85 Occ=0.000000D+00 E= 7.743982D-01
MO Center= 3.8D-01, 2.6D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.577613 6 N s 155 -5.223739 6 N s
101 -4.428468 4 C s 72 -3.290405 3 N s
68 -3.223322 3 N s 73 -2.705364 3 N px
160 -2.612891 6 N px 11 -2.541898 1 C px
14 1.842461 1 C s 216 -1.827330 9 H s
Vector 86 Occ=0.000000D+00 E= 8.203419D-01
MO Center= 5.5D-01, 2.0D-02, 5.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.025755 4 C s 188 8.516785 7 N s
159 -6.902628 6 N s 10 5.959099 1 C s
43 -5.090611 2 O s 68 -4.216619 3 N s
161 4.036205 6 N py 226 -3.570828 10 H s
160 3.457242 6 N px 156 3.333110 6 N px
Vector 87 Occ=0.000000D+00 E= 8.290750D-01
MO Center= -2.1D-01, 1.1D-01, 3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.591123 3 N s 72 -7.947132 3 N s
97 -7.808621 4 C s 159 6.320627 6 N s
160 -5.763060 6 N px 184 -4.981179 7 N s
226 4.414454 10 H s 101 -4.198997 4 C s
155 -3.824384 6 N s 188 -3.816811 7 N s
Vector 88 Occ=0.000000D+00 E= 8.380295D-01
MO Center= 1.4D-01, 4.2D-02, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.046278 1 C s 72 -6.989887 3 N s
184 -6.312357 7 N s 73 -5.253691 3 N px
155 -4.415371 6 N s 68 4.027998 3 N s
97 3.559038 4 C s 216 -3.505304 9 H s
14 3.325629 1 C s 160 -3.289863 6 N px
Vector 89 Occ=0.000000D+00 E= 8.431766D-01
MO Center= 7.5D-01, -5.8D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.308604 7 N s 159 18.637010 6 N s
14 9.214723 1 C s 10 8.381822 1 C s
101 -8.318712 4 C s 68 -4.015947 3 N s
99 3.833053 4 C py 160 -3.727676 6 N px
184 3.423059 7 N s 161 -3.238302 6 N py
Vector 90 Occ=0.000000D+00 E= 8.571685D-01
MO Center= 5.8D-01, -8.0D-02, 2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.775851 6 N s 188 -4.782589 7 N s
101 -2.993800 4 C s 155 -2.602100 6 N s
14 2.310749 1 C s 160 -2.257357 6 N px
72 -1.780917 3 N s 97 -1.726334 4 C s
43 1.450254 2 O s 161 -1.430591 6 N py
Vector 91 Occ=0.000000D+00 E= 8.620772D-01
MO Center= -4.9D-01, -6.5D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.270530 7 N s 159 -9.085641 6 N s
68 -8.509077 3 N s 101 8.433279 4 C s
14 -7.640999 1 C s 184 -6.142921 7 N s
10 5.421467 1 C s 16 -4.342364 1 C py
12 4.309362 1 C py 11 -3.709204 1 C px
Vector 92 Occ=0.000000D+00 E= 8.686284D-01
MO Center= -2.3D-01, -9.4D-01, -4.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.915922 3 N s 184 3.098837 7 N s
159 3.022792 6 N s 10 -2.770182 1 C s
188 -2.443998 7 N s 101 -2.391930 4 C s
14 2.286767 1 C s 97 -1.605367 4 C s
12 -1.560008 1 C py 155 -1.470150 6 N s
Vector 93 Occ=0.000000D+00 E= 9.202202D-01
MO Center= 1.7D-01, -4.9D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.528178 6 N s 159 -10.792541 6 N s
101 9.088401 4 C s 43 -7.750621 2 O s
16 -7.561200 1 C py 14 -7.367102 1 C s
188 6.495143 7 N s 97 -5.737773 4 C s
184 -4.763221 7 N s 12 -4.735232 1 C py
Vector 94 Occ=0.000000D+00 E= 9.492605D-01
MO Center= -3.2D-03, -1.6D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.342178 7 N s 10 -8.799860 1 C s
68 6.167333 3 N s 11 -5.576167 1 C px
155 -4.898750 6 N s 12 -3.932218 1 C py
185 -3.807500 7 N px 43 -3.326893 2 O s
98 3.321045 4 C px 180 -2.830161 7 N s
Vector 95 Occ=0.000000D+00 E= 9.597424D-01
MO Center= -5.4D-02, -6.7D-02, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.560326 7 N s 155 -7.124887 6 N s
188 -6.952746 7 N s 159 5.394577 6 N s
11 -4.406144 1 C px 43 -4.406346 2 O s
130 4.013589 5 O s 12 -3.964709 1 C py
10 -3.563491 1 C s 161 -3.146156 6 N py
Vector 96 Occ=0.000000D+00 E= 9.709981D-01
MO Center= 7.1D-01, -2.2D-01, 9.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.772717 6 N s 188 -17.690731 7 N s
155 -9.920564 6 N s 14 7.587540 1 C s
101 -7.276265 4 C s 10 7.229932 1 C s
99 -6.793130 4 C py 190 -6.724765 7 N py
68 -5.708333 3 N s 130 5.712544 5 O s
Vector 97 Occ=0.000000D+00 E= 1.008987D+00
MO Center= -3.6D-01, -7.1D-01, 7.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.656087 1 C s 184 -6.552729 7 N s
69 -5.365366 3 N px 97 5.387609 4 C s
99 -4.490080 4 C py 68 -4.260670 3 N s
155 -3.999343 6 N s 39 -3.396017 2 O s
11 3.120636 1 C px 159 -2.289236 6 N s
Vector 98 Occ=0.000000D+00 E= 1.030262D+00
MO Center= -4.6D-02, 1.7D-01, 4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.471344 4 C s 68 1.433913 3 N s
28 -1.295341 1 C dyz 71 1.199399 3 N pz
156 -1.032980 6 N px 158 0.997050 6 N pz
43 -0.874554 2 O s 115 -0.816419 4 C dyz
99 0.790572 4 C py 159 0.778315 6 N s
Vector 99 Occ=0.000000D+00 E= 1.063302D+00
MO Center= 1.4D-02, -3.2D-02, 4.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.196034 2 O s 101 -5.364754 4 C s
39 -4.352407 2 O s 126 -4.274670 5 O s
97 -4.153696 4 C s 99 3.743837 4 C py
16 3.707136 1 C py 14 3.029107 1 C s
93 2.934095 4 C s 188 -2.860161 7 N s
Vector 100 Occ=0.000000D+00 E= 1.071758D+00
MO Center= -1.2D-01, 5.4D-01, 1.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.853293 5 O s 99 5.714209 4 C py
43 -5.030515 2 O s 188 3.637707 7 N s
126 -3.480594 5 O s 128 3.105519 5 O py
160 -2.834931 6 N px 12 -2.418759 1 C py
114 2.377815 4 C dyy 226 2.346385 10 H s
Vector 101 Occ=0.000000D+00 E= 1.091950D+00
MO Center= -4.3D-01, -9.0D-04, -4.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.159005 7 N s 188 4.536962 7 N s
97 4.513591 4 C s 68 -4.179721 3 N s
159 -4.126607 6 N s 99 -3.727277 4 C py
101 3.650644 4 C s 156 3.404466 6 N px
11 -3.177205 1 C px 155 -2.551136 6 N s
Vector 102 Occ=0.000000D+00 E= 1.103240D+00
MO Center= -7.3D-01, -7.7D-01, -7.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.529330 7 N s 101 7.226819 4 C s
159 -6.612528 6 N s 14 -5.532638 1 C s
184 5.302390 7 N s 43 -5.219496 2 O s
16 -5.142478 1 C py 11 -4.085348 1 C px
68 -3.249606 3 N s 103 -3.135823 4 C py
Vector 103 Occ=0.000000D+00 E= 1.112240D+00
MO Center= -4.3D-01, -2.6D-01, -4.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.562245 7 N s 10 -7.332191 1 C s
69 4.900755 3 N px 97 4.616821 4 C s
101 -4.068628 4 C s 14 3.366649 1 C s
185 -2.971482 7 N px 16 2.876203 1 C py
11 -2.745376 1 C px 215 2.753555 9 H s
Vector 104 Occ=0.000000D+00 E= 1.153330D+00
MO Center= -7.1D-01, -1.2D+00, 7.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.846688 2 O pz 71 1.469512 3 N pz
10 -1.270552 1 C s 17 1.164662 1 C pz
46 -1.164203 2 O pz 68 1.165786 3 N s
101 -1.055223 4 C s 115 1.024097 4 C dyz
184 0.874843 7 N s 100 -0.845999 4 C pz
Vector 105 Occ=0.000000D+00 E= 1.181222D+00
MO Center= -4.2D-01, 9.1D-01, -8.9D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.315752 2 O s 184 -6.544051 7 N s
11 4.438419 1 C px 126 3.894000 5 O s
12 3.837020 1 C py 130 -3.854121 5 O s
14 2.611765 1 C s 97 2.464761 4 C s
226 -2.049413 10 H s 103 1.844191 4 C py
Vector 106 Occ=0.000000D+00 E= 1.200041D+00
MO Center= -3.2D-01, -1.7D-01, -8.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.256994 4 C s 68 -11.904866 3 N s
155 -8.366554 6 N s 184 8.391930 7 N s
11 -6.732737 1 C px 99 -5.412315 4 C py
72 -5.088236 3 N s 69 -4.479381 3 N px
156 4.056129 6 N px 188 2.989407 7 N s
Vector 107 Occ=0.000000D+00 E= 1.216161D+00
MO Center= -5.3D-02, 6.9D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.735726 1 C s 184 -3.151362 7 N s
157 -2.624799 6 N py 188 -2.037666 7 N s
6 -1.853734 1 C s 74 1.745238 3 N py
29 -1.670405 1 C dzz 99 1.558071 4 C py
102 1.488797 4 C px 130 -1.272391 5 O s
Vector 108 Occ=0.000000D+00 E= 1.225736D+00
MO Center= -2.9D-01, 1.4D+00, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.027153 1 C s 68 -5.089182 3 N s
97 4.924929 4 C s 72 -2.364847 3 N s
12 2.045102 1 C py 155 -1.949236 6 N s
156 1.931992 6 N px 14 1.860272 1 C s
11 -1.768969 1 C px 157 -1.659141 6 N py
Vector 109 Occ=0.000000D+00 E= 1.248962D+00
MO Center= 6.6D-02, 1.2D+00, -6.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.645211 1 C s 188 -4.368848 7 N s
68 -3.505850 3 N s 14 3.340547 1 C s
159 3.046143 6 N s 39 -2.706970 2 O s
101 -2.699964 4 C s 126 2.689917 5 O s
184 2.389543 7 N s 99 -2.167660 4 C py
Vector 110 Occ=0.000000D+00 E= 1.259673D+00
MO Center= -7.7D-02, 7.1D-01, -5.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.763773 1 C s 97 3.646845 4 C s
72 -3.266720 3 N s 155 -2.507354 6 N s
101 2.485471 4 C s 157 -2.330475 6 N py
11 -1.796581 1 C px 127 -1.788999 5 O px
126 -1.725160 5 O s 6 -1.612811 1 C s
Vector 111 Occ=0.000000D+00 E= 1.301275D+00
MO Center= -6.9D-01, -3.8D-02, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.658305 4 C s 159 -8.969694 6 N s
39 8.791993 2 O s 126 -8.139780 5 O s
188 7.690536 7 N s 10 -6.135606 1 C s
12 5.697871 1 C py 70 -5.695736 3 N py
11 5.223492 1 C px 184 -5.207078 7 N s
Vector 112 Occ=0.000000D+00 E= 1.328264D+00
MO Center= -1.0D-01, -2.5D-01, -2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 11.149156 1 C py 97 -9.683230 4 C s
10 9.186189 1 C s 39 9.225182 2 O s
68 -6.255075 3 N s 188 -5.173349 7 N s
159 4.999361 6 N s 70 4.725382 3 N py
72 -3.728406 3 N s 126 -3.650959 5 O s
Vector 113 Occ=0.000000D+00 E= 1.348999D+00
MO Center= 3.1D-01, 1.4D-01, 1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.775282 1 C s 184 9.817213 7 N s
159 7.390279 6 N s 157 6.787872 6 N py
126 5.366422 5 O s 99 -5.192275 4 C py
188 -4.804978 7 N s 155 -4.759559 6 N s
97 -4.213737 4 C s 68 -3.785825 3 N s
Vector 114 Occ=0.000000D+00 E= 1.374342D+00
MO Center= 3.3D-01, 1.4D-01, 7.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.373634 7 N s 97 5.328297 4 C s
157 -4.268126 6 N py 12 4.065148 1 C py
159 -3.968920 6 N s 98 3.791900 4 C px
69 -2.623867 3 N px 70 2.462179 3 N py
39 2.428692 2 O s 186 -2.193665 7 N py
Vector 115 Occ=0.000000D+00 E= 1.418019D+00
MO Center= -2.7D-01, -1.2D+00, 7.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.403706 1 C s 39 6.104602 2 O s
99 -4.267533 4 C py 11 3.767938 1 C px
184 -3.711636 7 N s 126 3.627449 5 O s
6 -3.232327 1 C s 97 2.716771 4 C s
156 2.665028 6 N px 206 -2.628449 8 H s
Vector 116 Occ=0.000000D+00 E= 1.426646D+00
MO Center= -3.3D-01, -4.6D-01, -2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.378795 1 C s 97 6.557428 4 C s
101 4.729342 4 C s 6 -4.480766 1 C s
68 4.362472 3 N s 99 4.094296 4 C py
27 -3.861721 1 C dyy 43 -3.791182 2 O s
159 -3.713239 6 N s 126 -3.361708 5 O s
Vector 117 Occ=0.000000D+00 E= 1.437299D+00
MO Center= -2.0D-01, 5.7D-01, -3.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.439507 4 C s 99 7.469179 4 C py
126 -6.568142 5 O s 10 6.019678 1 C s
155 5.396175 6 N s 184 -4.548921 7 N s
130 -4.250053 5 O s 216 4.173061 9 H s
69 4.143440 3 N px 226 -3.959506 10 H s
Vector 118 Occ=0.000000D+00 E= 1.460659D+00
MO Center= -2.8D-01, 3.6D-01, 3.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.739615 4 C py 10 7.003117 1 C s
126 -5.957877 5 O s 68 5.373374 3 N s
130 -3.293202 5 O s 156 -2.905684 6 N px
72 2.651425 3 N s 188 -2.553141 7 N s
155 2.452406 6 N s 226 2.339579 10 H s
Vector 119 Occ=0.000000D+00 E= 1.504335D+00
MO Center= -3.7D-01, -5.1D-02, -3.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.145562 5 O s 155 -8.754947 6 N s
99 -8.205502 4 C py 184 7.681643 7 N s
159 -6.732302 6 N s 98 4.474122 4 C px
156 3.577391 6 N px 12 -2.998476 1 C py
130 2.952275 5 O s 11 -2.887403 1 C px
Vector 120 Occ=0.000000D+00 E= 1.528175D+00
MO Center= 1.7D-01, 3.7D-01, 6.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.206360 4 C s 93 -5.014074 4 C s
72 -4.500063 3 N s 101 4.440998 4 C s
114 -4.177051 4 C dyy 184 4.156482 7 N s
157 3.852177 6 N py 111 -3.803065 4 C dxx
126 3.756588 5 O s 156 -3.644094 6 N px
Vector 121 Occ=0.000000D+00 E= 1.563683D+00
MO Center= -2.2D-01, 5.2D-01, -7.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.611848 6 N s 126 7.282588 5 O s
97 6.456753 4 C s 188 5.815503 7 N s
70 5.760685 3 N py 101 5.008828 4 C s
11 -4.946963 1 C px 72 -4.554076 3 N s
93 -4.489354 4 C s 99 -4.410519 4 C py
Vector 122 Occ=0.000000D+00 E= 1.578846D+00
MO Center= -1.4D-01, 2.7D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.561983 4 C s 68 -9.153993 3 N s
10 8.296638 1 C s 99 -7.696021 4 C py
72 -7.298908 3 N s 69 -6.270285 3 N px
155 -5.428046 6 N s 156 4.961631 6 N px
126 4.913736 5 O s 159 -4.852367 6 N s
Vector 123 Occ=0.000000D+00 E= 1.582379D+00
MO Center= -3.3D-01, -4.9D-01, 7.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.802913 1 C s 14 6.764634 1 C s
68 -5.628269 3 N s 72 -4.927885 3 N s
101 -4.466021 4 C s 70 -4.386249 3 N py
24 -4.155748 1 C dxx 97 3.485870 4 C s
6 -3.366305 1 C s 159 3.349898 6 N s
Vector 124 Occ=0.000000D+00 E= 1.586188D+00
MO Center= 2.9D-01, -2.4D-01, 6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.418953 4 C s 99 -5.772543 4 C py
68 -4.999117 3 N s 155 -4.857030 6 N s
156 4.136561 6 N px 126 3.727688 5 O s
69 -3.377950 3 N px 72 -2.940254 3 N s
188 2.875746 7 N s 225 -2.588666 10 H s
Vector 125 Occ=0.000000D+00 E= 1.606490D+00
MO Center= 1.4D-01, 3.9D-01, -3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.630713 4 C s 99 -7.151266 4 C py
155 -7.174729 6 N s 156 7.050374 6 N px
126 5.405473 5 O s 160 4.753752 6 N px
10 -4.634809 1 C s 188 4.622768 7 N s
159 -4.542504 6 N s 225 -4.521400 10 H s
Vector 126 Occ=0.000000D+00 E= 1.642634D+00
MO Center= 7.7D-02, 2.9D-02, 2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.015943 3 N s 184 -5.924922 7 N s
155 -5.850869 6 N s 69 5.161271 3 N px
11 3.944916 1 C px 126 -3.791524 5 O s
188 -3.436456 7 N s 156 3.293755 6 N px
99 3.252251 4 C py 215 3.256882 9 H s
Vector 127 Occ=0.000000D+00 E= 1.719966D+00
MO Center= 5.9D-01, 1.1D-01, 9.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.943265 3 N s 97 -1.712529 4 C s
99 1.544426 4 C py 202 1.518408 7 N dyz
126 -1.469926 5 O s 173 1.459043 6 N dyz
70 -1.393862 3 N py 155 1.398456 6 N s
171 1.373705 6 N dxz 187 1.253973 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.743962D+00
MO Center= -1.8D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.847275 3 N s 12 -6.176955 1 C py
69 5.306698 3 N px 39 -4.186033 2 O s
184 3.914328 7 N s 10 -3.864749 1 C s
72 3.251252 3 N s 156 -3.060709 6 N px
215 2.804483 9 H s 155 2.686805 6 N s
Vector 129 Occ=0.000000D+00 E= 1.829814D+00
MO Center= 2.0D-01, 2.8D-01, 2.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.437373 3 N s 97 -8.116992 4 C s
10 -5.428318 1 C s 159 4.250418 6 N s
184 3.478040 7 N s 155 3.062866 6 N s
98 -2.956278 4 C px 70 -2.934081 3 N py
69 2.672898 3 N px 157 2.601128 6 N py
Vector 130 Occ=0.000000D+00 E= 1.850482D+00
MO Center= -4.9D-01, -2.2D-01, -6.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.343046 7 N s 113 -1.232617 4 C dxz
55 1.147255 2 O dxz 142 1.082466 5 O dxz
155 -0.900750 6 N s 26 -0.827499 1 C dxz
57 -0.691196 2 O dyz 10 -0.678647 1 C s
71 -0.627998 3 N pz 173 0.607673 6 N dyz
Vector 131 Occ=0.000000D+00 E= 1.887649D+00
MO Center= -4.0D-02, 5.3D-02, 1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.953218 7 N s 10 -9.378851 1 C s
68 6.578774 3 N s 14 -6.059475 1 C s
101 5.251266 4 C s 69 5.112092 3 N px
11 -4.806060 1 C px 12 -3.987648 1 C py
72 3.900498 3 N s 185 -3.887918 7 N px
Vector 132 Occ=0.000000D+00 E= 1.937020D+00
MO Center= 2.9D-01, -4.7D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.230143 7 N s 155 -8.308053 6 N s
186 5.886670 7 N py 68 -5.277876 3 N s
157 5.250866 6 N py 97 4.852739 4 C s
99 -4.581843 4 C py 10 -4.468950 1 C s
180 -3.623887 7 N s 11 -3.198110 1 C px
Vector 133 Occ=0.000000D+00 E= 1.955617D+00
MO Center= -1.0D-01, 7.8D-02, 2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 15.992993 3 N s 184 4.070961 7 N s
155 3.451042 6 N s 12 -2.978455 1 C py
87 -2.790691 3 N dzz 72 -2.596583 3 N s
64 -2.203068 3 N s 97 -2.169991 4 C s
215 -2.128089 9 H s 24 -2.111936 1 C dxx
Vector 134 Occ=0.000000D+00 E= 2.012600D+00
MO Center= 1.8D-01, 2.8D-03, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.829037 7 N s 155 11.514744 6 N s
11 5.626448 1 C px 185 4.638899 7 N px
68 4.139036 3 N s 98 -3.064147 4 C px
156 -3.015437 6 N px 97 -2.385814 4 C s
10 2.359572 1 C s 101 2.243366 4 C s
Vector 135 Occ=0.000000D+00 E= 2.022981D+00
MO Center= -9.1D-02, -1.2D-01, 2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.858711 6 N s 155 -4.177438 6 N s
188 -3.229854 7 N s 68 2.817894 3 N s
72 -1.858956 3 N s 101 -1.771063 4 C s
186 1.714300 7 N py 14 1.461032 1 C s
113 1.433741 4 C dxz 26 -1.382037 1 C dxz
Vector 136 Occ=0.000000D+00 E= 2.029478D+00
MO Center= 4.6D-01, 2.0D-01, 7.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.937429 6 N s 159 -13.251824 6 N s
188 7.811423 7 N s 101 5.871993 4 C s
68 -5.750079 3 N s 72 4.372144 3 N s
14 -4.226147 1 C s 225 -3.895499 10 H s
161 3.589149 6 N py 184 -3.325183 7 N s
Vector 137 Occ=0.000000D+00 E= 2.052336D+00
MO Center= -5.6D-01, -1.1D+00, 2.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.323888 1 C dyz 57 1.704625 2 O dyz
26 1.484150 1 C dxz 155 1.348607 6 N s
84 -1.284986 3 N dxz 115 -1.056709 4 C dyz
73 1.036587 3 N px 42 0.992275 2 O pz
68 0.965885 3 N s 160 0.959208 6 N px
Vector 138 Occ=0.000000D+00 E= 2.107883D+00
MO Center= 1.8D-01, -3.5D-01, 6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.793102 3 N s 10 -4.862634 1 C s
184 3.650692 7 N s 99 3.230941 4 C py
157 -3.099637 6 N py 185 -2.810265 7 N px
186 -2.813281 7 N py 201 -2.723280 7 N dyy
159 -2.389389 6 N s 188 2.184071 7 N s
Vector 139 Occ=0.000000D+00 E= 2.144590D+00
MO Center= -3.5D-02, -1.0D-01, 4.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.469159 9 H s 39 -5.703462 2 O s
72 5.580353 3 N s 188 -5.365479 7 N s
159 5.304770 6 N s 225 4.324792 10 H s
114 4.040589 4 C dyy 82 -3.608076 3 N dxx
184 3.537969 7 N s 126 -3.430688 5 O s
Vector 140 Occ=0.000000D+00 E= 2.174288D+00
MO Center= -1.8D-01, -4.2D-01, -4.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.282397 7 N s 39 5.311091 2 O s
114 4.594288 4 C dyy 205 -4.283545 8 H s
225 3.645449 10 H s 40 3.095879 2 O px
68 3.087946 3 N s 155 -2.967618 6 N s
27 -2.871353 1 C dyy 126 -2.820202 5 O s
Vector 141 Occ=0.000000D+00 E= 2.209400D+00
MO Center= 2.3D-01, -7.1D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.519599 7 N s 188 -8.464354 7 N s
155 -6.291668 6 N s 159 4.443983 6 N s
68 -4.170757 3 N s 25 4.133394 1 C dxy
180 -3.576898 7 N s 14 3.464360 1 C s
203 -2.981270 7 N dzz 198 -2.924004 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.230144D+00
MO Center= -1.6D-01, 1.4D+00, -2.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.054089 4 C dyz 144 1.987466 5 O dyz
155 1.966906 6 N s 225 -1.621103 10 H s
12 1.475253 1 C py 129 -1.242930 5 O pz
184 -1.247704 7 N s 43 1.201001 2 O s
114 -1.158180 4 C dyy 159 -1.150509 6 N s
Vector 143 Occ=0.000000D+00 E= 2.243385D+00
MO Center= 3.2D-01, -8.3D-02, 7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.389160 7 N s 184 -4.877630 7 N s
215 3.125444 9 H s 14 -2.966184 1 C s
130 -2.672868 5 O s 43 -2.551287 2 O s
12 -2.530371 1 C py 225 2.527818 10 H s
159 -2.309585 6 N s 99 2.269528 4 C py
Vector 144 Occ=0.000000D+00 E= 2.382129D+00
MO Center= 2.0D-02, 3.7D-01, -1.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.233316 6 N s 215 5.042228 9 H s
225 -4.869281 10 H s 72 -4.083782 3 N s
82 -3.892125 3 N dxx 155 -3.803967 6 N s
169 3.613770 6 N dxx 112 3.589982 4 C dxy
188 -3.599677 7 N s 151 3.152762 6 N s
Vector 145 Occ=0.000000D+00 E= 2.390379D+00
MO Center= -3.2D-01, -8.7D-01, 5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.045827 6 N s 205 5.566747 8 H s
155 -5.491489 6 N s 39 -5.225980 2 O s
188 -4.528816 7 N s 68 -3.059787 3 N s
10 2.967377 1 C s 70 2.842803 3 N py
101 -2.369698 4 C s 215 -2.357649 9 H s
Vector 146 Occ=0.000000D+00 E= 2.542688D+00
MO Center= -2.4D-01, -1.0D+00, 9.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.753237 2 O s 12 4.016264 1 C py
225 -3.668061 10 H s 41 3.429259 2 O py
11 2.624298 1 C px 156 2.536992 6 N px
6 -2.492279 1 C s 27 -2.424600 1 C dyy
157 2.410566 6 N py 40 2.389802 2 O px
Vector 147 Occ=0.000000D+00 E= 2.588591D+00
MO Center= -4.0D-01, -1.3D+00, 8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.006394 2 O s 25 -4.125380 1 C dxy
12 3.064039 1 C py 14 2.373733 1 C s
205 -2.233592 8 H s 184 2.154837 7 N s
41 2.020086 2 O py 101 -1.909302 4 C s
24 -1.806196 1 C dxx 68 -1.688776 3 N s
Vector 148 Occ=0.000000D+00 E= 2.669941D+00
MO Center= 3.4D-02, 1.3D+00, -7.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.046577 4 C dxy 159 -3.824307 6 N s
188 3.103702 7 N s 25 3.004813 1 C dxy
126 2.684904 5 O s 14 -2.336761 1 C s
101 2.265382 4 C s 155 2.266127 6 N s
39 -1.897253 2 O s 172 -1.842374 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.713855D+00
MO Center= -2.7D-01, 1.9D+00, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.977049 5 O s 99 -7.441337 4 C py
39 -6.183291 2 O s 128 -6.205534 5 O py
184 5.063052 7 N s 12 -4.605703 1 C py
93 -4.584429 4 C s 155 -4.595808 6 N s
114 -4.095738 4 C dyy 97 -3.406649 4 C s
Vector 150 Occ=0.000000D+00 E= 2.814186D+00
MO Center= -6.4D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.422885 4 C s 68 -4.423620 3 N s
14 -4.234732 1 C s 16 -4.107400 1 C py
39 3.804763 2 O s 43 -3.505981 2 O s
188 3.032739 7 N s 10 2.714070 1 C s
159 -2.495222 6 N s 72 2.479198 3 N s
Vector 151 Occ=0.000000D+00 E= 2.891376D+00
MO Center= -2.4D-01, -5.5D-01, 3.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.670333 1 C pz 5 -1.171572 1 C pz
73 -1.015531 3 N px 160 -0.921949 6 N px
10 0.847432 1 C s 216 -0.818703 9 H s
96 0.794022 4 C pz 226 0.759917 10 H s
69 -0.731091 3 N px 13 -0.670588 1 C pz
Vector 152 Occ=0.000000D+00 E= 2.914882D+00
MO Center= -1.9D-01, 7.3D-01, -6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.690803 4 C pz 92 -1.153112 4 C pz
9 -0.826978 1 C pz 100 -0.812158 4 C pz
144 0.617174 5 O dyz 39 0.593654 2 O s
5 0.556629 1 C pz 160 -0.542547 6 N px
73 -0.469625 3 N px 70 -0.461225 3 N py
Vector 153 Occ=0.000000D+00 E= 3.074627D+00
MO Center= -1.2D-01, 5.0D-01, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.787424 7 N s 69 4.644463 3 N px
215 4.600386 9 H s 225 -4.317850 10 H s
159 -4.002030 6 N s 156 3.821577 6 N px
188 2.647977 7 N s 11 -2.341702 1 C px
72 2.353349 3 N s 14 -2.036815 1 C s
Vector 154 Occ=0.000000D+00 E= 3.198937D+00
MO Center= -5.6D-01, 7.3D-01, -9.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.589595 5 O s 39 4.820421 2 O s
43 -3.099191 2 O s 99 -2.256298 4 C py
143 -2.245960 5 O dyy 140 -2.114003 5 O dxx
145 -2.091347 5 O dzz 130 -1.902221 5 O s
155 -1.888920 6 N s 184 -1.748182 7 N s
Vector 155 Occ=0.000000D+00 E= 3.226970D+00
MO Center= -4.7D-01, -1.6D-01, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.631365 5 O s 39 -5.818701 2 O s
12 -3.173673 1 C py 69 2.585294 3 N px
159 2.565462 6 N s 114 -2.540677 4 C dyy
72 2.482447 3 N s 93 -1.970619 4 C s
156 -1.962108 6 N px 188 -1.898508 7 N s
Vector 156 Occ=0.000000D+00 E= 3.247884D+00
MO Center= -2.7D-01, 4.9D-02, -3.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.563886 5 O s 39 -4.081025 2 O s
99 -3.034817 4 C py 184 2.924711 7 N s
155 -2.523629 6 N s 72 -1.978046 3 N s
68 -1.932671 3 N s 69 -1.785914 3 N px
14 1.645203 1 C s 157 1.620065 6 N py
Vector 157 Occ=0.000000D+00 E= 3.270185D+00
MO Center= -8.2D-02, 8.8D-02, 7.0D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.334412 7 N s 126 5.267432 5 O s
39 -4.393122 2 O s 99 -4.341125 4 C py
155 -3.832795 6 N s 72 -2.858359 3 N s
156 2.840760 6 N px 68 -2.753350 3 N s
157 2.602950 6 N py 225 -2.590898 10 H s
Vector 158 Occ=0.000000D+00 E= 3.289516D+00
MO Center= -2.5D-01, 6.6D-02, -2.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.170533 2 O s 69 1.791135 3 N px
215 1.513474 9 H s 22 -1.302658 1 C dyz
72 1.199021 3 N s 107 -1.002205 4 C dxz
99 0.994866 4 C py 28 0.967400 1 C dyz
126 -0.924698 5 O s 184 -0.881917 7 N s
Vector 159 Occ=0.000000D+00 E= 3.334447D+00
MO Center= -1.8D-01, 4.1D-01, -3.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.028306 7 N s 39 -1.738372 2 O s
155 -1.601324 6 N s 11 -1.500640 1 C px
107 1.341733 4 C dxz 99 -1.199006 4 C py
68 -1.165366 3 N s 113 -1.154046 4 C dxz
157 1.090748 6 N py 156 1.022016 6 N px
Vector 160 Occ=0.000000D+00 E= 3.402325D+00
MO Center= -2.8D-01, 3.7D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.080455 4 C s 68 -3.867434 3 N s
99 -3.244335 4 C py 155 -3.254470 6 N s
184 3.216218 7 N s 10 -2.675296 1 C s
11 -2.083665 1 C px 130 1.583772 5 O s
95 1.447467 4 C py 159 -1.426107 6 N s
Vector 161 Occ=0.000000D+00 E= 3.442142D+00
MO Center= -9.7D-02, 1.3D-01, -6.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.742937 1 C s 184 -3.556160 7 N s
126 -2.843116 5 O s 97 2.459037 4 C s
68 -2.138085 3 N s 155 2.038675 6 N s
159 -1.946012 6 N s 39 1.719686 2 O s
101 1.577384 4 C s 12 1.473619 1 C py
Vector 162 Occ=0.000000D+00 E= 3.444330D+00
MO Center= -1.9D-01, 3.8D-01, -2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.601069 7 N s 10 -2.311890 1 C s
126 2.150241 5 O s 39 -1.589030 2 O s
99 -1.461130 4 C py 109 1.368286 4 C dyz
11 -1.247561 1 C px 115 -1.170530 4 C dyz
155 -1.172022 6 N s 12 -1.152575 1 C py
Vector 163 Occ=0.000000D+00 E= 3.465556D+00
MO Center= -2.3D-01, 2.7D-01, -3.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.177768 6 N s 97 -3.162758 4 C s
156 -2.538454 6 N px 98 -1.996288 4 C px
99 1.889683 4 C py 112 1.824249 4 C dxy
126 -1.795448 5 O s 184 -1.762435 7 N s
25 1.628709 1 C dxy 225 1.580174 10 H s
Vector 164 Occ=0.000000D+00 E= 3.530326D+00
MO Center= -2.5D-01, 4.1D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.783728 3 N s 112 -2.679632 4 C dxy
69 2.499157 3 N px 97 -2.485811 4 C s
99 2.226237 4 C py 98 2.086826 4 C px
94 1.988158 4 C px 70 1.836509 3 N py
39 1.802747 2 O s 27 -1.710060 1 C dyy
Vector 165 Occ=0.000000D+00 E= 3.576195D+00
MO Center= 2.2D-02, 1.1D-01, 1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.785259 3 N s 155 3.794254 6 N s
10 -3.282535 1 C s 69 3.142051 3 N px
215 2.783485 9 H s 68 2.611983 3 N s
126 -2.564115 5 O s 99 2.099532 4 C py
184 -2.087777 7 N s 159 -2.071431 6 N s
Vector 166 Occ=0.000000D+00 E= 3.620014D+00
MO Center= -1.7D-01, -2.9D-01, 2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.282938 1 C s 97 -3.236604 4 C s
70 2.604098 3 N py 99 2.142109 4 C py
215 2.053496 9 H s 7 -1.543283 1 C px
12 1.501704 1 C py 69 1.471594 3 N px
184 1.430519 7 N s 155 1.400383 6 N s
Vector 167 Occ=0.000000D+00 E= 3.668028D+00
MO Center= 6.4D-02, -1.6D-01, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.446581 7 N s 39 5.186619 2 O s
159 4.475331 6 N s 126 -4.167920 5 O s
188 -3.922448 7 N s 10 3.736230 1 C s
155 3.666524 6 N s 12 3.336640 1 C py
25 -3.240515 1 C dxy 185 2.488375 7 N px
Vector 168 Occ=0.000000D+00 E= 3.675662D+00
MO Center= 1.4D-01, 1.3D-01, 2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.394772 1 C s 184 -2.713413 7 N s
188 -2.502115 7 N s 159 2.191979 6 N s
126 -2.115544 5 O s 155 1.606774 6 N s
12 1.543036 1 C py 39 1.397553 2 O s
215 -1.319968 9 H s 99 1.282214 4 C py
Vector 169 Occ=0.000000D+00 E= 3.694328D+00
MO Center= -3.3D-01, -1.8D-02, -4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.991016 2 O s 8 2.154543 1 C py
25 -2.073545 1 C dxy 184 -1.919708 7 N s
10 -1.743321 1 C s 97 -1.659038 4 C s
155 1.530185 6 N s 215 1.455359 9 H s
68 -1.378989 3 N s 95 -1.363402 4 C py
Vector 170 Occ=0.000000D+00 E= 3.758358D+00
MO Center= -3.0D-01, -2.7D+00, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.192613 8 H pz 213 -0.702117 8 H pz
26 0.540198 1 C dxz 25 0.420996 1 C dxy
159 -0.398729 6 N s 69 -0.384280 3 N px
215 -0.380709 9 H s 188 0.371884 7 N s
97 0.331957 4 C s 126 0.331599 5 O s
Vector 171 Occ=0.000000D+00 E= 3.792785D+00
MO Center= -1.1D-01, 3.4D-01, -2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.381125 6 N s 97 2.214118 4 C s
99 -1.729239 4 C py 126 1.613961 5 O s
156 1.551070 6 N px 159 -1.461685 6 N s
184 1.313619 7 N s 68 -1.298759 3 N s
25 1.095101 1 C dxy 10 1.058661 1 C s
Vector 172 Occ=0.000000D+00 E= 3.838684D+00
MO Center= -3.5D-01, 6.4D-02, -3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.563712 3 N s 99 4.378528 4 C py
97 -4.102875 4 C s 126 -3.895628 5 O s
69 3.849471 3 N px 155 3.796123 6 N s
10 -3.338914 1 C s 72 3.197493 3 N s
12 -2.305011 1 C py 156 -2.272084 6 N px
Vector 173 Occ=0.000000D+00 E= 3.922723D+00
MO Center= 2.7D-01, 3.4D-01, 2.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.532088 7 N s 97 2.947829 4 C s
39 -2.838459 2 O s 12 -2.216700 1 C py
10 -2.099626 1 C s 188 1.917121 7 N s
111 -1.824919 4 C dxx 112 -1.789848 4 C dxy
93 -1.691068 4 C s 226 -1.651692 10 H s
Vector 174 Occ=0.000000D+00 E= 3.966700D+00
MO Center= 1.1D+00, -1.3D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.305101 4 C s 99 -1.899379 4 C py
68 -1.821428 3 N s 155 -1.776276 6 N s
156 1.398648 6 N px 126 1.381004 5 O s
69 -1.353034 3 N px 72 -1.272889 3 N s
10 1.259526 1 C s 183 -1.138136 7 N pz
Vector 175 Occ=0.000000D+00 E= 4.042395D+00
MO Center= -3.2D-01, -1.7D+00, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.446044 3 N s 184 -3.284345 7 N s
155 2.715758 6 N s 99 2.185918 4 C py
11 2.083884 1 C px 188 -2.051023 7 N s
70 -1.718497 3 N py 69 1.625570 3 N px
12 -1.616580 1 C py 97 -1.536700 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052349D+00
MO Center= -2.8D-01, 3.7D-02, -3.4D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.000950 1 C dxy 39 -1.703820 2 O s
68 1.503368 3 N s 216 1.446970 9 H s
73 1.378206 3 N px 12 -1.221583 1 C py
69 1.171045 3 N px 226 -1.095492 10 H s
71 0.956002 3 N pz 41 -0.858670 2 O py
Vector 177 Occ=0.000000D+00 E= 4.074373D+00
MO Center= -5.1D-01, -1.4D-03, -5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.132799 1 C s 25 2.114495 1 C dxy
68 -1.758681 3 N s 97 1.757435 4 C s
39 -1.441260 2 O s 155 -1.391612 6 N s
72 -1.372328 3 N s 99 -1.289937 4 C py
14 1.219110 1 C s 226 -1.219654 10 H s
Vector 178 Occ=0.000000D+00 E= 4.103260D+00
MO Center= 7.9D-01, 1.5D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.816080 3 N s 155 1.627198 6 N s
156 -1.399107 6 N px 99 1.392089 4 C py
12 -1.325592 1 C py 98 -1.325646 4 C px
126 -1.293016 5 O s 158 -1.253507 6 N pz
39 -1.147091 2 O s 154 1.084205 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.129590D+00
MO Center= 2.3D-01, 1.3D-01, 2.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.239650 7 N s 157 2.694156 6 N py
39 -2.122343 2 O s 12 -2.007788 1 C py
98 -1.842986 4 C px 70 -1.566029 3 N py
186 1.399861 7 N py 82 -1.250305 3 N dxx
25 1.238243 1 C dxy 188 1.209163 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174200D+00
MO Center= -4.8D-01, -8.7D-01, 5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.713833 4 C py 68 3.456931 3 N s
184 -3.408578 7 N s 155 3.280497 6 N s
159 3.217253 6 N s 126 -3.033423 5 O s
97 -2.945660 4 C s 188 -2.516981 7 N s
72 2.112988 3 N s 11 1.782388 1 C px
Vector 181 Occ=0.000000D+00 E= 4.223151D+00
MO Center= 4.9D-01, 1.5D-01, 7.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.711943 6 N s 68 3.131300 3 N s
184 2.287059 7 N s 93 -2.090688 4 C s
114 -2.000547 4 C dyy 111 -1.956197 4 C dxx
159 -1.921144 6 N s 101 1.870612 4 C s
156 -1.843222 6 N px 69 1.772034 3 N px
Vector 182 Occ=0.000000D+00 E= 4.314571D+00
MO Center= 5.1D-01, 2.6D-01, 7.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.683705 3 N s 97 -5.506090 4 C s
69 3.881196 3 N px 155 3.489582 6 N s
156 -3.042921 6 N px 99 2.891118 4 C py
10 -2.324988 1 C s 114 -2.119117 4 C dyy
98 -1.740980 4 C px 12 -1.724241 1 C py
Vector 183 Occ=0.000000D+00 E= 4.320281D+00
MO Center= -9.2D-01, -6.2D-01, -2.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.799575 1 C px 39 2.532592 2 O s
70 -2.471535 3 N py 114 2.311481 4 C dyy
184 -2.316933 7 N s 97 2.230002 4 C s
156 1.867703 6 N px 99 -1.496377 4 C py
14 -1.368354 1 C s 68 -1.321905 3 N s
Vector 184 Occ=0.000000D+00 E= 4.870493D+00
MO Center= 1.3D-01, -4.7D-02, 3.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.287580 3 N dyz 184 -1.107205 7 N s
167 0.930054 6 N dyz 86 -0.894417 3 N dyz
196 0.809839 7 N dyz 173 -0.800085 6 N dyz
194 0.719972 7 N dxz 11 0.707746 1 C px
202 -0.683844 7 N dyz 185 0.575537 7 N px
Vector 185 Occ=0.000000D+00 E= 4.907978D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.149818 6 N dxz 167 -1.042521 6 N dyz
184 -1.015760 7 N s 194 0.981837 7 N dxz
171 -0.869629 6 N dxz 155 -0.841722 6 N s
200 -0.731139 7 N dxz 173 0.709498 6 N dyz
69 -0.631344 3 N px 73 -0.595330 3 N px
Vector 186 Occ=0.000000D+00 E= 4.916210D+00
MO Center= 6.4D-01, -5.6D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.693793 7 N s 6 -3.121006 1 C s
24 -2.522473 1 C dxx 27 -2.047762 1 C dyy
185 -1.957409 7 N px 181 -1.859604 7 N px
68 -1.835127 3 N s 7 -1.651216 1 C px
198 1.647110 7 N dxx 97 1.609691 4 C s
Vector 187 Occ=0.000000D+00 E= 4.952207D+00
MO Center= 6.5D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.552080 7 N dyz 202 -1.199593 7 N dyz
10 -0.977282 1 C s 194 -0.814436 7 N dxz
86 0.624189 3 N dyz 80 -0.616585 3 N dyz
200 0.561241 7 N dxz 28 0.537281 1 C dyz
68 0.510513 3 N s 187 -0.481681 7 N pz
Vector 188 Occ=0.000000D+00 E= 4.972382D+00
MO Center= 1.9D-01, 8.6D-02, 3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.942996 1 C s 97 -2.894921 4 C s
155 2.553493 6 N s 184 -2.277313 7 N s
93 1.486217 4 C s 66 -1.289973 3 N py
6 -1.207106 1 C s 157 -1.199237 6 N py
95 -1.173961 4 C py 83 -1.142776 3 N dxy
Vector 189 Occ=0.000000D+00 E= 5.002616D+00
MO Center= 7.4D-02, 2.8D-01, 1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.811439 1 C s 97 -1.425137 4 C s
167 1.054527 6 N dyz 80 -0.938019 3 N dyz
155 0.932338 6 N s 173 -0.875168 6 N dyz
184 -0.831459 7 N s 78 -0.814740 3 N dxz
84 0.803383 3 N dxz 86 0.752535 3 N dyz
Vector 190 Occ=0.000000D+00 E= 5.035790D+00
MO Center= -7.1D-01, -1.0D-01, -8.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 -1.483160 3 N dxz 68 1.413242 3 N s
84 1.372061 3 N dxz 184 1.323356 7 N s
10 -1.274580 1 C s 69 1.019503 3 N px
80 0.795544 3 N dyz 86 -0.709802 3 N dyz
70 -0.620514 3 N py 215 0.546782 9 H s
Vector 191 Occ=0.000000D+00 E= 5.073660D+00
MO Center= 6.0D-01, 3.8D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.418250 3 N s 165 1.368991 6 N dxz
10 1.335588 1 C s 171 -1.280790 6 N dxz
184 -1.040111 7 N s 200 0.986109 7 N dxz
194 -0.968131 7 N dxz 97 0.813554 4 C s
155 -0.729710 6 N s 26 0.654761 1 C dxz
Vector 192 Occ=0.000000D+00 E= 5.093362D+00
MO Center= 1.2D-01, 3.4D-01, 1.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.020788 3 N s 184 3.434442 7 N s
97 -2.516459 4 C s 188 -2.386538 7 N s
157 2.193683 6 N py 159 2.157467 6 N s
10 -1.899289 1 C s 186 1.798808 7 N py
155 -1.602489 6 N s 126 1.515799 5 O s
Vector 193 Occ=0.000000D+00 E= 5.110271D+00
MO Center= -7.0D-01, -1.3D+00, 6.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.276356 2 O pz 34 -1.034528 2 O pz
155 -0.992788 6 N s 10 0.882597 1 C s
42 -0.819947 2 O pz 84 -0.711357 3 N dxz
78 0.704307 3 N dxz 184 -0.701457 7 N s
188 -0.649653 7 N s 25 0.564216 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.125024D+00
MO Center= -1.3D-01, 2.4D-01, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.671250 7 N s 10 2.454943 1 C s
215 1.782955 9 H s 155 -1.662829 6 N s
65 1.218465 3 N px 82 -1.086070 3 N dxx
97 1.026981 4 C s 69 0.996374 3 N px
25 0.958649 1 C dxy 99 0.891790 4 C py
Vector 195 Occ=0.000000D+00 E= 5.157085D+00
MO Center= 6.4D-01, 1.1D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.468407 3 N s 170 2.164075 6 N dxy
157 -1.925699 6 N py 155 -1.849831 6 N s
101 -1.745422 4 C s 126 -1.710178 5 O s
14 1.645331 1 C s 39 1.558976 2 O s
98 1.454660 4 C px 93 1.402023 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206827D+00
MO Center= -2.8D-01, 2.1D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.447153 5 O pz 121 -1.170116 5 O pz
129 -0.852887 5 O pz 184 -0.796573 7 N s
68 -0.777010 3 N s 155 0.507123 6 N s
133 0.494898 5 O pz 171 0.482477 6 N dxz
104 -0.466266 4 C pz 6 0.410780 1 C s
Vector 197 Occ=0.000000D+00 E= 5.232709D+00
MO Center= 1.7D-01, 1.3D-01, 2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.798810 7 N s 126 2.020590 5 O s
12 -1.897284 1 C py 170 -1.874349 6 N dxy
68 1.839287 3 N s 185 -1.754209 7 N px
83 -1.693771 3 N dxy 199 -1.562425 7 N dxy
99 -1.524976 4 C py 11 -1.404996 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277439D+00
MO Center= 5.9D-01, -9.8D-02, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.392272 7 N s 155 5.114324 6 N s
186 -2.050883 7 N py 12 1.910352 1 C py
39 1.848007 2 O s 11 1.802156 1 C px
199 1.450228 7 N dxy 97 -1.331709 4 C s
185 1.316917 7 N px 159 -1.302292 6 N s
Vector 199 Occ=0.000000D+00 E= 5.289230D+00
MO Center= -4.2D-01, -4.8D-02, -5.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.957314 6 N s 155 -3.755085 6 N s
188 -3.571929 7 N s 68 -3.423513 3 N s
101 -3.140635 4 C s 83 -2.714180 3 N dxy
14 2.667804 1 C s 99 -2.082839 4 C py
93 1.950952 4 C s 186 1.869695 7 N py
Vector 200 Occ=0.000000D+00 E= 5.323538D+00
MO Center= 6.7D-01, 1.8D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.971636 6 N s 184 -2.535636 7 N s
99 1.986753 4 C py 126 -1.459742 5 O s
156 -1.326788 6 N px 186 -1.165493 7 N py
130 -1.085994 5 O s 98 -1.072089 4 C px
170 -1.014481 6 N dxy 164 0.977890 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.396367D+00
MO Center= -3.7D-01, 1.1D+00, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.168504 7 N s 10 2.067368 1 C s
14 1.588852 1 C s 159 1.581680 6 N s
101 -1.331250 4 C s 85 1.174719 3 N dyy
6 -1.144106 1 C s 216 -1.119411 9 H s
24 -1.062920 1 C dxx 123 -1.053909 5 O px
Vector 202 Occ=0.000000D+00 E= 5.596607D+00
MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.670830 7 N s 155 -3.857907 6 N s
159 3.006752 6 N s 188 -2.713006 7 N s
25 2.675831 1 C dxy 180 -1.951167 7 N s
97 -1.823339 4 C s 101 -1.771012 4 C s
225 1.659588 10 H s 203 -1.495727 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.745391D+00
MO Center= -2.6D-03, 2.8D-01, -8.3D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.707911 7 N s 159 2.680320 6 N s
215 -2.411983 9 H s 72 -2.351253 3 N s
112 2.263115 4 C dxy 225 1.766894 10 H s
65 -1.737549 3 N px 152 -1.697629 6 N px
68 1.540281 3 N s 156 -1.457238 6 N px
Vector 204 Occ=0.000000D+00 E= 5.788688D+00
MO Center= -4.3D-01, -1.1D+00, 6.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.982602 3 N s 12 1.885756 1 C py
97 1.860806 4 C s 184 -1.852660 7 N s
69 -1.841818 3 N px 112 1.732976 4 C dxy
10 1.662470 1 C s 72 -1.529962 3 N s
36 -1.475388 2 O px 215 -1.293661 9 H s
Vector 205 Occ=0.000000D+00 E= 5.798478D+00
MO Center= 3.3D-01, 3.0D-01, 4.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.555694 4 C dyy 159 1.427603 6 N s
170 -1.414510 6 N dxy 97 -1.394908 4 C s
156 -1.334023 6 N px 126 -1.303206 5 O s
112 1.209488 4 C dxy 98 -1.193990 4 C px
153 1.195410 6 N py 184 -1.112668 7 N s
Vector 206 Occ=0.000000D+00 E= 5.960306D+00
MO Center= -6.7D-02, -5.2D-01, 6.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.703395 6 N s 27 -2.061617 1 C dyy
7 1.685187 1 C px 112 1.543907 4 C dxy
68 1.491763 3 N s 11 1.424851 1 C px
114 -1.372526 4 C dyy 184 -1.365751 7 N s
72 1.349306 3 N s 170 1.351636 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.991002D+00
MO Center= -1.1D-01, 3.1D-01, -3.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.779253 3 N s 215 -3.154532 9 H s
225 2.768252 10 H s 82 2.133332 3 N dxx
155 -2.123261 6 N s 159 1.636622 6 N s
170 -1.633525 6 N dxy 156 -1.588010 6 N px
221 -1.459986 9 H px 184 -1.326931 7 N s
Vector 208 Occ=0.000000D+00 E= 6.306148D+00
MO Center= -5.8D-01, -1.4D+00, 7.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.433357 1 C dxy 37 -1.994442 2 O py
8 -1.557301 1 C py 27 1.426307 1 C dyy
54 -1.364585 2 O dxy 93 1.284638 4 C s
7 -1.258681 1 C px 155 -1.234533 6 N s
101 -1.179812 4 C s 33 1.122205 2 O py
Vector 209 Occ=0.000000D+00 E= 6.612217D+00
MO Center= -3.1D-01, 1.6D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.460767 4 C dyy 95 2.847118 4 C py
124 2.356486 5 O py 93 2.028701 4 C s
25 -1.825254 1 C dxy 143 -1.681486 5 O dyy
155 -1.666211 6 N s 112 -1.615311 4 C dxy
126 -1.585180 5 O s 128 1.453210 5 O py
Vector 210 Occ=0.000000D+00 E= 6.842256D+00
MO Center= -4.4D-01, 1.7D+00, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.683664 5 O dxz 142 -0.875483 5 O dxz
49 0.636129 2 O dxz 113 0.424956 4 C dxz
138 0.406108 5 O dyz 55 -0.375494 2 O dxz
51 -0.351604 2 O dyz 134 -0.259627 5 O dxx
139 0.233675 5 O dzz 144 -0.213531 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863973D+00
MO Center= -8.2D-01, -1.4D+00, 5.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.595805 2 O dxz 55 -0.965621 2 O dxz
136 -0.742677 5 O dxz 51 -0.528703 2 O dyz
142 0.397013 5 O dxz 52 0.354746 2 O dzz
57 0.331067 2 O dyz 26 0.314099 1 C dxz
48 0.306289 2 O dxy 28 -0.298675 1 C dyz
Vector 212 Occ=0.000000D+00 E= 6.910269D+00
MO Center= -3.5D-01, 2.3D+00, -2.1D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.385858 4 C dyy 126 -0.977943 5 O s
134 -0.916441 5 O dxx 112 -0.892330 4 C dxy
95 0.869153 4 C py 139 0.865663 5 O dzz
99 0.671173 4 C py 93 0.658544 4 C s
124 0.644806 5 O py 159 0.646555 6 N s
Vector 213 Occ=0.000000D+00 E= 6.934333D+00
MO Center= -9.0D-01, -2.0D+00, 9.4D-02, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.797862 2 O dyz 57 -1.222460 2 O dyz
49 0.726821 2 O dxz 28 -0.621005 1 C dyz
55 -0.485225 2 O dxz 26 -0.457170 1 C dxz
42 -0.337049 2 O pz 215 0.276364 9 H s
84 0.236374 3 N dxz 48 -0.223729 2 O dxy
Vector 214 Occ=0.000000D+00 E= 7.088632D+00
MO Center= -3.6D-01, 2.4D+00, -2.1D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.926677 5 O dyz 144 -1.430225 5 O dyz
115 -1.036253 4 C dyz 129 0.529657 5 O pz
136 -0.357774 5 O dxz 135 -0.332561 5 O dxy
171 0.271179 6 N dxz 142 0.267542 5 O dxz
141 0.256261 5 O dxy 225 0.246954 10 H s
Vector 215 Occ=0.000000D+00 E= 7.175515D+00
MO Center= -9.0D-01, -2.0D+00, 9.2D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.563478 2 O s 40 1.878888 2 O px
27 -1.650206 1 C dyy 205 -1.625802 8 H s
184 1.419495 7 N s 25 1.068610 1 C dxy
47 -1.049657 2 O dxx 6 -1.027934 1 C s
58 -0.939840 2 O dzz 159 -0.905360 6 N s
Vector 216 Occ=0.000000D+00 E= 7.296006D+00
MO Center= -6.8D-01, -3.1D-01, -2.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.257155 5 O s 39 2.963278 2 O s
41 1.550763 2 O py 128 -1.515303 5 O py
159 -1.406485 6 N s 114 -1.375980 4 C dyy
24 -1.296529 1 C dxx 111 -1.280239 4 C dxx
6 -1.130025 1 C s 99 -1.130809 4 C py
Vector 217 Occ=0.000000D+00 E= 7.308141D+00
MO Center= -3.5D-01, 2.4D+00, -2.2D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.618957 4 C dxy 135 -1.793799 5 O dxy
141 1.705891 5 O dxy 127 -0.989698 5 O px
184 -0.886732 7 N s 151 0.677930 6 N s
111 -0.661225 4 C dxx 159 0.621360 6 N s
64 -0.582455 3 N s 169 0.569746 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.366559D+00
MO Center= -6.1D-01, 1.8D-01, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.993243 5 O s 39 5.693382 2 O s
99 2.834438 4 C py 12 2.703364 1 C py
114 2.688028 4 C dyy 128 2.554315 5 O py
184 -1.808618 7 N s 24 -1.525965 1 C dxx
93 1.533015 4 C s 6 -1.461394 1 C s
Vector 219 Occ=0.000000D+00 E= 7.446405D+00
MO Center= -8.9D-01, -1.8D+00, 7.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.219733 7 N s 159 -2.723852 6 N s
126 2.594359 5 O s 101 2.501498 4 C s
41 -2.346445 2 O py 54 -2.246289 2 O dxy
11 -2.182409 1 C px 14 -2.136790 1 C s
184 2.067157 7 N s 48 1.959110 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.785056D+00
MO Center= -2.7D-01, -7.8D-01, 5.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.184284 1 C s 6 5.560830 1 C s
97 3.534638 4 C s 18 -3.075584 1 C dxx
23 -3.076123 1 C dzz 21 -3.041639 1 C dyy
24 -2.954700 1 C dxx 27 -2.932631 1 C dyy
29 -2.890390 1 C dzz 93 1.784673 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874043D+00
MO Center= -1.3D-01, 1.1D+00, -9.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.029929 4 C s 93 5.453066 4 C s
159 -3.587121 6 N s 114 -3.197968 4 C dyy
188 3.098471 7 N s 108 -3.053390 4 C dyy
110 -3.014581 4 C dzz 105 -2.986358 4 C dxx
116 -2.839692 4 C dzz 111 -2.786380 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273290D+01
MO Center= 1.0D+00, -2.0D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.207376 7 N s 155 -6.008253 6 N s
188 -5.033045 7 N s 180 4.893716 7 N s
159 4.496122 6 N s 151 -3.865710 6 N s
14 2.718290 1 C s 197 -2.496054 7 N dzz
192 -2.482912 7 N dxx 101 -2.420830 4 C s
Vector 223 Occ=0.000000D+00 E= 1.281285D+01
MO Center= -9.5D-01, 1.6D-01, -1.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.566249 3 N s 64 6.403866 3 N s
81 -3.258906 3 N dzz 79 -3.211515 3 N dyy
76 -3.182884 3 N dxx 82 -3.025837 3 N dxx
85 -2.933550 3 N dyy 87 -2.785422 3 N dzz
72 -2.051047 3 N s 60 -1.873723 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288165D+01
MO Center= 9.9D-01, 3.6D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.225335 6 N s 151 5.180854 6 N s
180 4.610158 7 N s 184 3.912186 7 N s
166 -2.525924 6 N dyy 168 -2.481103 6 N dzz
163 -2.440718 6 N dxx 172 -2.147179 6 N dyy
195 -2.133402 7 N dyy 169 -2.074538 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767336D+01
MO Center= -8.5D-01, -1.5D+00, 5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.142789 2 O s 39 6.111475 2 O s
47 -3.100978 2 O dxx 52 -3.107495 2 O dzz
50 -3.091965 2 O dyy 122 2.894234 5 O s
56 -2.628545 2 O dyy 53 -2.597472 2 O dxx
58 -2.607069 2 O dzz 43 -2.559794 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777535D+01
MO Center= -4.3D-01, 1.8D+00, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.919716 5 O s 122 6.908359 5 O s
39 -3.313244 2 O s 137 -3.113487 5 O dyy
134 -3.092493 5 O dxx 139 -3.099112 5 O dzz
99 -2.990225 4 C py 140 -2.761454 5 O dxx
145 -2.748898 5 O dzz 155 -2.731345 6 N s
Vector 227 Occ=0.000000D+00 E= 3.578597D+01
MO Center= -1.1D-01, 1.2D+00, -9.7D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.435789 4 C s 93 5.108361 4 C s
89 -4.518326 4 C s 159 -4.010253 6 N s
111 -3.358657 4 C dxx 116 -3.357849 4 C dzz
114 -3.261864 4 C dyy 188 3.244185 7 N s
110 -2.846437 4 C dzz 105 -2.754464 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587507D+01
MO Center= -2.8D-01, -8.9D-01, 6.0D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.792780 1 C s 6 5.274923 1 C s
2 -4.530486 1 C s 97 3.445055 4 C s
29 -3.330695 1 C dzz 27 -3.231582 1 C dyy
24 -3.160111 1 C dxx 23 -2.857193 1 C dzz
18 -2.739215 1 C dxx 21 -2.725443 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.025263D+01
MO Center= 7.2D-01, -3.3D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.896615 7 N s 180 4.243344 7 N s
188 -3.683417 7 N s 176 -3.524241 7 N s
68 3.229212 3 N s 155 3.182030 6 N s
151 2.650403 6 N s 201 -2.190439 7 N dyy
147 -2.128462 6 N s 203 -2.127935 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.118233D+01
MO Center= 7.1D-01, 2.9D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.085966 6 N s 184 -7.014843 7 N s
188 5.267241 7 N s 159 -4.797695 6 N s
68 4.106846 3 N s 147 -3.130303 6 N s
151 3.039122 6 N s 180 -2.816104 7 N s
176 2.709756 7 N s 101 2.603516 4 C s
Vector 231 Occ=0.000000D+00 E= 5.132244D+01
MO Center= -3.8D-01, 2.9D-01, -7.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.899336 3 N s 155 -4.646713 6 N s
64 4.101669 3 N s 159 4.066755 6 N s
60 -3.804121 3 N s 72 -2.857833 3 N s
82 -2.852421 3 N dxx 85 -2.686866 3 N dyy
151 -2.623622 6 N s 87 -2.497237 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.706970D+01
MO Center= -5.7D-01, 7.3D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.854483 5 O s 122 4.059370 5 O s
39 3.459494 2 O s 118 -3.443464 5 O s
35 3.251322 2 O s 31 -2.645504 2 O s
117 2.155032 5 O s 140 -2.029184 5 O dxx
145 -2.026411 5 O dzz 143 -1.968822 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.742300D+01
MO Center= -7.2D-01, -4.6D-01, -2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.961959 2 O s 126 -5.700415 5 O s
35 4.062718 2 O s 31 -3.472200 2 O s
184 -3.113556 7 N s 122 -2.947701 5 O s
118 2.658571 5 O s 99 2.642629 4 C py
155 2.546502 6 N s 30 2.161406 2 O s
center of mass
--------------
x = -0.19913068 y = 0.11228306 z = 0.01412767
moments of inertia (a.u.)
------------------
797.169272030557 -68.144631270639 -27.991645232369
-68.144631270639 247.799369322317 60.299781544895
-27.991645232369 60.299781544895 1025.968720852320
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.037500 5.149096 5.149096 -10.335691
1 0 1 0 -1.330399 -2.780565 -2.780565 4.230731
1 0 0 1 0.124165 -0.396072 -0.396072 0.916309
2 2 0 0 -25.499019 -80.415943 -80.415943 135.332866
2 1 1 0 2.378219 -17.323149 -17.323149 37.024518
2 1 0 1 -0.054414 -7.496684 -7.496684 14.938954
2 0 2 0 -33.002829 -221.962883 -221.962883 410.922937
2 0 1 1 0.131598 15.788681 15.788681 -31.445764
2 0 0 2 -30.164820 -17.599254 -17.599254 5.033689
Line search:
step= 1.00 grad=-9.3D-04 hess= 3.9D-04 energy= -392.708790 mode=downhill
new step= 1.19 predicted energy= -392.708804
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 C 6.0000 -0.28959173 -0.97899234 0.06911143
2 O 8.0000 -0.91923112 -2.14722494 0.10415228
3 N 7.0000 -0.99552884 0.16547142 -0.16310499
4 C 6.0000 -0.10325670 1.24526535 -0.10489968
5 O 8.0000 -0.35276259 2.41966515 -0.22630444
6 N 7.0000 1.08090993 0.60633556 0.13555805
7 N 7.0000 0.96231031 -0.76942502 0.23965942
8 H 1.0000 -0.28371237 -2.84844140 0.28874892
9 H 1.0000 -1.99214175 0.28108708 -0.21174158
10 H 1.0000 1.99201078 1.02650726 0.13646939
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.9062624191
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3614502942 4.2575269164 0.9568010242
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1626.9
Time prior to 1st pass: 1627.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7087372610 -6.96D+02 1.28D-04 4.57D-04 1633.8
d= 0,ls=0.0,diis 2 -392.7088010295 -6.38D-05 2.12D-05 1.49D-05 1640.7
d= 0,ls=0.0,diis 3 -392.7088034597 -2.43D-06 5.86D-06 7.54D-06 1647.6
d= 0,ls=0.0,diis 4 -392.7088040866 -6.27D-07 2.47D-06 5.85D-07 1654.5
Total DFT energy = -392.708804086595
One electron energy = -1134.922314430193
Coulomb energy = 489.135307085865
Exchange-Corr. energy = -49.828059161356
Nuclear repulsion energy = 302.906262419089
Numeric. integr. density = 51.999986073887
Total iterative time = 27.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970484D+01
MO Center= -9.2D-01, -2.1D+00, 1.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553997 2 O s 31 0.464391 2 O s
39 0.025292 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960192D+01
MO Center= -3.5D-01, 2.4D+00, -2.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464458 5 O s
126 0.029862 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482352D+01
MO Center= 1.1D+00, 6.1D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458885 6 N s
155 0.039612 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481853D+01
MO Center= -1.0D+00, 1.7D-01, -1.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560311 3 N s 60 0.458894 3 N s
68 0.037748 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479099D+01
MO Center= 9.6D-01, -7.7D-01, 2.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560343 7 N s 176 0.458862 7 N s
184 0.041228 7 N s 188 -0.029181 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069496D+01
MO Center= -2.9D-01, -9.8D-01, 6.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566482 1 C s 2 0.453266 1 C s
10 0.069379 1 C s 6 0.027987 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069002D+01
MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566505 4 C s 89 0.453302 4 C s
97 0.068679 4 C s 93 0.026693 4 C s
Vector 8 Occ=2.000000D+00 E=-1.261483D+00
MO Center= -4.7D-01, -1.4D+00, 9.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.408375 2 O s 39 0.251836 2 O s
6 0.212127 1 C s 64 0.150522 3 N s
180 0.141402 7 N s 31 -0.139394 2 O s
151 0.125712 6 N s 10 0.097821 1 C s
30 -0.089734 2 O s 93 0.089243 4 C s
Vector 9 Occ=2.000000D+00 E=-1.209890D+00
MO Center= -1.1D-01, 1.5D-01, 2.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.270219 2 O s 151 -0.233425 6 N s
122 -0.221017 5 O s 93 -0.209653 4 C s
39 0.196745 2 O s 126 -0.168914 5 O s
64 -0.166510 3 N s 180 -0.135158 7 N s
97 -0.094819 4 C s 31 -0.092327 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147412D+00
MO Center= -3.7D-02, 1.2D+00, -8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.398374 5 O s 126 0.266566 5 O s
180 -0.198459 7 N s 151 -0.162346 6 N s
118 -0.137262 5 O s 35 0.121647 2 O s
93 0.117383 4 C s 95 0.113156 4 C py
91 0.096042 4 C py 124 -0.089862 5 O py
Vector 11 Occ=2.000000D+00 E=-1.046790D+00
MO Center= -3.3D-01, 1.3D-01, -3.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419393 3 N s 151 -0.234624 6 N s
68 0.184371 3 N s 180 -0.171450 7 N s
60 -0.144225 3 N s 155 -0.122186 6 N s
184 -0.095539 7 N s 59 -0.092913 3 N s
147 0.082590 6 N s 6 0.076019 1 C s
Vector 12 Occ=2.000000D+00 E=-9.400503D-01
MO Center= 5.3D-01, -5.0D-04, 9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301773 6 N s 180 -0.296637 7 N s
6 -0.218020 1 C s 122 -0.139708 5 O s
155 0.137933 6 N s 93 0.135692 4 C s
184 -0.118367 7 N s 35 0.112096 2 O s
147 -0.101225 6 N s 176 0.100108 7 N s
Vector 13 Occ=2.000000D+00 E=-7.762193D-01
MO Center= -2.3D-01, -5.1D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.200298 4 C s 37 0.192003 2 O py
66 -0.155315 3 N py 6 0.149967 1 C s
7 -0.133984 1 C px 152 0.132270 6 N px
33 0.129403 2 O py 41 0.124169 2 O py
151 0.114270 6 N s 225 0.111985 10 H s
Vector 14 Occ=2.000000D+00 E=-7.570181D-01
MO Center= -2.4D-01, -8.1D-02, 5.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.225931 1 C s 93 0.167721 4 C s
180 -0.165276 7 N s 65 0.160349 3 N px
215 -0.147296 9 H s 64 -0.139853 3 N s
152 -0.140092 6 N px 37 0.131180 2 O py
68 -0.116344 3 N s 153 0.113546 6 N py
Vector 15 Occ=2.000000D+00 E=-6.639619D-01
MO Center= -3.3D-01, -4.4D-01, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.202391 1 C py 66 -0.165774 3 N py
93 -0.153635 4 C s 182 0.141762 7 N py
37 -0.136045 2 O py 153 -0.133789 6 N py
4 0.131462 1 C py 65 0.127437 3 N px
126 0.124089 5 O s 122 0.119094 5 O s
Vector 16 Occ=2.000000D+00 E=-6.355878D-01
MO Center= -4.6D-02, -5.9D-01, 7.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.204814 2 O py 153 -0.171710 6 N py
66 0.140263 3 N py 33 0.137775 2 O py
41 0.134449 2 O py 205 -0.129692 8 H s
8 -0.116013 1 C py 149 -0.112675 6 N py
182 0.112909 7 N py 94 -0.111526 4 C px
Vector 17 Occ=2.000000D+00 E=-6.025215D-01
MO Center= -3.7D-02, 2.1D-01, -1.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.179924 6 N px 65 0.168387 3 N px
225 0.132945 10 H s 9 -0.131184 1 C pz
215 -0.129157 9 H s 96 -0.124301 4 C pz
94 -0.123018 4 C px 148 0.121052 6 N px
61 0.112520 3 N px 67 -0.108193 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.890373D-01
MO Center= -7.7D-02, 7.8D-02, 7.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.156580 6 N px 94 -0.149780 4 C px
65 0.145049 3 N px 9 0.136947 1 C pz
67 0.133677 3 N pz 38 0.129656 2 O pz
154 0.115139 6 N pz 42 0.111010 2 O pz
225 0.107989 10 H s 71 0.106229 3 N pz
Vector 19 Occ=2.000000D+00 E=-5.332244D-01
MO Center= -5.1D-01, 7.9D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.266281 5 O s 124 0.253899 5 O py
36 0.221423 2 O px 122 0.208462 5 O s
120 0.179768 5 O py 95 -0.175456 4 C py
40 0.172288 2 O px 128 0.161997 5 O py
32 0.150954 2 O px 93 -0.148868 4 C s
Vector 20 Occ=2.000000D+00 E=-5.127396D-01
MO Center= -4.2D-01, -4.6D-01, 3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.262813 2 O pz 42 0.232418 2 O pz
34 0.175285 2 O pz 96 -0.164726 4 C pz
125 -0.149659 5 O pz 36 -0.141208 2 O px
154 -0.133628 6 N pz 129 -0.125733 5 O pz
9 0.117506 1 C pz 40 -0.115704 2 O px
Vector 21 Occ=2.000000D+00 E=-5.098638D-01
MO Center= -4.4D-01, -3.1D-01, -1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.236323 2 O px 39 -0.192219 2 O s
40 0.183366 2 O px 124 -0.176613 5 O py
32 0.161276 2 O px 126 -0.143372 5 O s
38 0.141855 2 O pz 120 -0.125502 5 O py
7 -0.123843 1 C px 122 -0.122816 5 O s
Vector 22 Occ=2.000000D+00 E=-4.299629D-01
MO Center= 2.3D-01, 3.9D-01, 5.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.226194 7 N pz 125 0.214410 5 O pz
187 -0.186381 7 N pz 129 0.181619 5 O pz
154 -0.181272 6 N pz 158 -0.152962 6 N pz
38 0.149621 2 O pz 179 -0.146861 7 N pz
121 0.143565 5 O pz 42 0.137950 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.246360D-01
MO Center= 7.4D-01, -2.6D-01, 1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.254361 7 N px 180 0.245036 7 N s
185 0.215789 7 N px 184 0.208928 7 N s
177 0.178284 7 N px 182 -0.170964 7 N py
186 -0.148660 7 N py 6 -0.137156 1 C s
151 -0.126996 6 N s 123 0.123668 5 O px
Vector 24 Occ=2.000000D+00 E=-3.934156D-01
MO Center= -5.1D-01, 1.0D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324176 3 N pz 71 0.299733 3 N pz
63 0.208486 3 N pz 154 -0.173358 6 N pz
38 -0.170625 2 O pz 42 -0.160432 2 O pz
158 -0.159893 6 N pz 125 -0.132148 5 O pz
129 -0.115170 5 O pz 34 -0.114087 2 O pz
Vector 25 Occ=2.000000D+00 E=-3.565111D-01
MO Center= -1.2D-01, 1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.361021 5 O px 127 0.328490 5 O px
119 0.245084 5 O px 159 -0.144082 6 N s
184 -0.144081 7 N s 112 0.141462 4 C dxy
66 0.128493 3 N py 182 0.107594 7 N py
153 -0.093542 6 N py 152 0.089859 6 N px
Vector 26 Occ=2.000000D+00 E=-2.904203D-01
MO Center= 3.0D-01, 2.9D-01, 5.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245084 6 N pz 154 0.236235 6 N pz
183 -0.227314 7 N pz 187 -0.223862 7 N pz
125 -0.214616 5 O pz 129 -0.199098 5 O pz
9 -0.164111 1 C pz 13 -0.156110 1 C pz
150 0.154285 6 N pz 179 -0.149741 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.188500D-02
MO Center= -6.4D-01, -2.4D+00, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.840141 4 C s 207 -1.739453 8 H s
188 1.557589 7 N s 16 -1.485588 1 C py
14 -1.427570 1 C s 72 1.211959 3 N s
217 -0.915899 9 H s 103 -0.606221 4 C py
227 -0.438328 10 H s 73 -0.397526 3 N px
Vector 28 Occ=0.000000D+00 E= 6.461810D-03
MO Center= 3.5D-01, -2.8D-01, 8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.524579 8 H s 227 -1.523317 10 H s
217 -1.306449 9 H s 188 1.033219 7 N s
16 0.993613 1 C py 160 0.725890 6 N px
226 -0.531356 10 H s 161 0.526546 6 N py
73 -0.472288 3 N px 130 0.445529 5 O s
Vector 29 Occ=0.000000D+00 E= 1.184291D-02
MO Center= 8.3D-02, 4.3D-01, -1.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.192092 9 H s 227 -2.124262 10 H s
188 1.847954 7 N s 14 -1.572743 1 C s
101 1.537785 4 C s 160 1.486035 6 N px
73 1.459706 3 N px 159 -1.412706 6 N s
16 -0.940788 1 C py 102 0.719833 4 C px
Vector 30 Occ=0.000000D+00 E= 4.116648D-02
MO Center= -2.6D-01, -4.2D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.601105 1 C pz 73 1.112337 3 N px
104 0.949712 4 C pz 101 -0.755635 4 C s
160 0.750219 6 N px 72 0.653752 3 N s
216 0.656011 9 H s 75 -0.641320 3 N pz
16 0.505409 1 C py 10 -0.467249 1 C s
Vector 31 Occ=0.000000D+00 E= 5.179775D-02
MO Center= -1.1D-01, -6.7D-02, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.409368 1 C s 101 5.026109 4 C s
72 -3.368247 3 N s 188 -3.274954 7 N s
10 1.853342 1 C s 97 1.857368 4 C s
217 -1.624513 9 H s 227 -1.596730 10 H s
159 -1.501143 6 N s 130 -1.367675 5 O s
Vector 32 Occ=0.000000D+00 E= 6.000798D-02
MO Center= -1.1D+00, 9.1D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.652683 4 C py 101 3.393786 4 C s
16 -2.946756 1 C py 159 -2.553069 6 N s
72 -2.330263 3 N s 15 -2.264307 1 C px
130 2.197661 5 O s 43 -2.065556 2 O s
207 -1.897970 8 H s 10 1.433836 1 C s
Vector 33 Occ=0.000000D+00 E= 6.204174D-02
MO Center= 3.5D-01, -3.9D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.843775 7 N s 15 -4.312122 1 C px
159 -2.827755 6 N s 72 -2.372227 3 N s
16 2.092143 1 C py 101 1.926485 4 C s
102 1.702546 4 C px 217 -1.680476 9 H s
130 -1.490209 5 O s 97 1.296541 4 C s
Vector 34 Occ=0.000000D+00 E= 7.099221D-02
MO Center= 2.2D-01, -3.9D-01, 4.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.672082 1 C pz 14 -0.618210 1 C s
191 -0.540657 7 N pz 104 0.422573 4 C pz
187 -0.372714 7 N pz 72 0.353560 3 N s
9 0.325124 1 C pz 162 0.315825 6 N pz
16 -0.277338 1 C py 100 -0.267022 4 C pz
Vector 35 Occ=0.000000D+00 E= 8.364689D-02
MO Center= -3.5D-01, 3.4D-01, -7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.994305 1 C pz 104 -1.705236 4 C pz
159 0.878522 6 N s 160 -0.834143 6 N px
191 -0.750385 7 N pz 101 -0.692133 4 C s
73 -0.567533 3 N px 188 -0.502083 7 N s
100 0.469713 4 C pz 226 0.445732 10 H s
Vector 36 Occ=0.000000D+00 E= 9.120667D-02
MO Center= -2.7D-01, 9.3D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.863022 4 C pz 17 -0.939377 1 C pz
162 -0.788841 6 N pz 159 0.730192 6 N s
16 -0.675463 1 C py 133 -0.662753 5 O pz
72 0.634299 3 N s 103 0.604852 4 C py
100 0.547842 4 C pz 188 -0.535845 7 N s
Vector 37 Occ=0.000000D+00 E= 9.642490D-02
MO Center= -5.7D-03, -7.9D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.758923 7 N s 72 6.725225 3 N s
14 5.042010 1 C s 16 -4.524931 1 C py
159 4.287979 6 N s 101 -3.741510 4 C s
207 -3.698096 8 H s 103 3.390791 4 C py
43 -3.111565 2 O s 102 2.955566 4 C px
Vector 38 Occ=0.000000D+00 E= 1.091139D-01
MO Center= -1.6D-01, 9.8D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.712894 6 N s 14 8.581186 1 C s
101 -7.902856 4 C s 102 -6.504046 4 C px
72 -3.549463 3 N s 103 3.175907 4 C py
217 -3.132926 9 H s 227 3.087764 10 H s
188 -2.852852 7 N s 15 -2.385841 1 C px
Vector 39 Occ=0.000000D+00 E= 1.174397D-01
MO Center= 1.1D-01, -1.0D+00, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.124319 4 C s 14 -17.268233 1 C s
188 12.177481 7 N s 16 -10.681706 1 C py
159 -8.833695 6 N s 103 -7.792514 4 C py
207 -3.259258 8 H s 190 2.799724 7 N py
74 -2.737137 3 N py 161 2.717643 6 N py
Vector 40 Occ=0.000000D+00 E= 1.365114D-01
MO Center= 5.3D-02, 1.4D-01, -2.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.229082 1 C s 16 1.555739 1 C py
159 1.528464 6 N s 72 -1.502089 3 N s
75 -1.392009 3 N pz 97 1.316707 4 C s
10 1.292946 1 C s 73 -1.063908 3 N px
217 -1.044910 9 H s 188 -0.985319 7 N s
Vector 41 Occ=0.000000D+00 E= 1.402938D-01
MO Center= -2.5D+00, 2.7D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.330373 1 C s 159 9.007243 6 N s
101 -7.372534 4 C s 16 6.883015 1 C py
73 -5.929764 3 N px 188 -5.440386 7 N s
217 -4.780097 9 H s 72 -4.134202 3 N s
103 3.381456 4 C py 10 2.846277 1 C s
Vector 42 Occ=0.000000D+00 E= 1.446590D-01
MO Center= 1.0D+00, 4.1D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.117277 7 N s 159 7.667090 6 N s
14 -6.235305 1 C s 161 -5.397473 6 N py
190 -4.126256 7 N py 160 -3.665478 6 N px
101 3.624496 4 C s 72 -2.757402 3 N s
227 2.444309 10 H s 74 -1.819788 3 N py
Vector 43 Occ=0.000000D+00 E= 1.535920D-01
MO Center= 1.7D+00, 5.3D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.298005 7 N s 159 -6.864949 6 N s
160 -4.347625 6 N px 190 4.150863 7 N py
227 3.456235 10 H s 73 -3.186594 3 N px
101 -3.179201 4 C s 161 2.660838 6 N py
97 -1.934413 4 C s 216 -1.674781 9 H s
Vector 44 Occ=0.000000D+00 E= 1.731431D-01
MO Center= -3.5D-01, -1.2D+00, -3.1D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.747305 4 C s 16 -12.100873 1 C py
14 -9.586226 1 C s 159 -6.723625 6 N s
10 5.285366 1 C s 103 -5.175966 4 C py
188 4.818502 7 N s 207 -3.978911 8 H s
190 3.625303 7 N py 160 -2.500205 6 N px
Vector 45 Occ=0.000000D+00 E= 1.861397D-01
MO Center= 3.6D-01, -5.4D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.792882 4 C s 97 -3.213054 4 C s
15 -2.575016 1 C px 188 -2.396234 7 N s
103 -2.361225 4 C py 189 2.272857 7 N px
190 -2.012772 7 N py 72 -1.964721 3 N s
160 -1.945937 6 N px 16 -1.927928 1 C py
Vector 46 Occ=0.000000D+00 E= 2.001279D-01
MO Center= 1.4D-02, 3.9D-01, -4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.916017 4 C s 14 -3.551243 1 C s
159 -2.436836 6 N s 16 -2.293288 1 C py
75 2.144870 3 N pz 162 2.145713 6 N pz
104 -1.804628 4 C pz 103 -1.515266 4 C py
10 -1.342622 1 C s 188 1.046468 7 N s
Vector 47 Occ=0.000000D+00 E= 2.007146D-01
MO Center= -9.8D-02, -1.4D-01, 5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.124559 4 C s 16 -7.203232 1 C py
159 -7.129573 6 N s 72 -7.044652 3 N s
14 -6.553018 1 C s 97 5.069422 4 C s
103 -4.840769 4 C py 188 2.650448 7 N s
73 -2.194802 3 N px 74 -2.131126 3 N py
Vector 48 Occ=0.000000D+00 E= 2.077444D-01
MO Center= 6.8D-01, -7.7D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.821392 7 N pz 162 -2.250938 6 N pz
159 1.350606 6 N s 14 -1.243532 1 C s
72 1.070371 3 N s 17 -1.014450 1 C pz
75 0.795090 3 N pz 16 -0.697450 1 C py
10 -0.678599 1 C s 46 -0.671460 2 O pz
Vector 49 Occ=0.000000D+00 E= 2.169955D-01
MO Center= 1.1D-01, -9.8D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.526346 1 C s 72 -9.303877 3 N s
16 5.493653 1 C py 188 -4.195043 7 N s
10 4.016059 1 C s 97 3.931891 4 C s
159 -3.196794 6 N s 206 2.952923 8 H s
101 -2.227768 4 C s 43 -2.040994 2 O s
Vector 50 Occ=0.000000D+00 E= 2.301462D-01
MO Center= -5.0D-01, 4.0D-02, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.868068 1 C s 74 5.315447 3 N py
16 5.285108 1 C py 15 -3.868667 1 C px
102 3.447305 4 C px 101 -3.331972 4 C s
190 -3.156851 7 N py 160 2.818966 6 N px
161 -2.354826 6 N py 159 -2.270142 6 N s
Vector 51 Occ=0.000000D+00 E= 2.420353D-01
MO Center= -1.7D-01, -4.6D-01, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.106368 6 N s 101 -10.374959 4 C s
72 -7.885328 3 N s 14 7.844052 1 C s
16 6.607855 1 C py 190 -6.198867 7 N py
188 -5.078660 7 N s 74 3.669019 3 N py
43 -3.549254 2 O s 226 -3.532527 10 H s
Vector 52 Occ=0.000000D+00 E= 2.481220D-01
MO Center= -5.6D-02, -9.5D-01, -8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.211345 1 C s 16 7.230622 1 C py
101 -6.616615 4 C s 188 6.401943 7 N s
161 6.307473 6 N py 159 -5.663000 6 N s
10 5.288915 1 C s 72 -4.670756 3 N s
15 2.884695 1 C px 73 -2.709935 3 N px
Vector 53 Occ=0.000000D+00 E= 2.511542D-01
MO Center= -6.5D-01, -1.1D+00, 4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.989474 1 C s 101 -5.697710 4 C s
159 4.988776 6 N s 16 4.706067 1 C py
72 -3.843378 3 N s 10 2.141598 1 C s
190 -2.107362 7 N py 17 2.092505 1 C pz
46 -1.998370 2 O pz 74 1.575243 3 N py
Vector 54 Occ=0.000000D+00 E= 2.711171D-01
MO Center= -8.2D-02, 3.1D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.473626 1 C s 159 6.715872 6 N s
188 -6.182962 7 N s 73 -4.683180 3 N px
216 -4.270414 9 H s 74 4.124082 3 N py
10 3.956222 1 C s 226 -3.725516 10 H s
101 -3.406848 4 C s 160 2.338019 6 N px
Vector 55 Occ=0.000000D+00 E= 2.827256D-01
MO Center= 1.1D-01, 2.2D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.974473 7 N s 14 -9.845390 1 C s
101 8.597559 4 C s 226 -4.774022 10 H s
43 4.342555 2 O s 160 4.293637 6 N px
161 4.246613 6 N py 159 -4.163550 6 N s
74 -4.057590 3 N py 73 -3.429918 3 N px
Vector 56 Occ=0.000000D+00 E= 2.934625D-01
MO Center= -1.7D-01, 4.3D-02, -1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.823467 3 N s 188 -11.716456 7 N s
161 -8.263246 6 N py 159 7.958385 6 N s
216 -6.868233 9 H s 73 -6.253030 3 N px
101 5.176560 4 C s 14 -4.891461 1 C s
102 4.447973 4 C px 190 -4.457884 7 N py
Vector 57 Occ=0.000000D+00 E= 3.047628D-01
MO Center= -5.7D-01, -4.3D-01, 1.6D-03, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.374671 6 N s 188 -5.261684 7 N s
72 4.956585 3 N s 101 -4.466140 4 C s
160 -3.740040 6 N px 16 -2.590111 1 C py
45 -2.594601 2 O py 189 2.397564 7 N px
206 -2.273618 8 H s 130 -2.256329 5 O s
Vector 58 Occ=0.000000D+00 E= 3.175617D-01
MO Center= 2.1D-01, 4.8D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.412941 7 N s 159 -14.467441 6 N s
190 8.255962 7 N py 101 -6.352496 4 C s
14 5.054671 1 C s 160 -3.939949 6 N px
206 3.654840 8 H s 161 3.597402 6 N py
103 3.487500 4 C py 73 -3.194043 3 N px
Vector 59 Occ=0.000000D+00 E= 3.209402D-01
MO Center= -2.9D-01, 1.6D+00, -7.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.349204 7 N s 159 -6.377282 6 N s
190 3.151358 7 N py 104 -3.062067 4 C pz
133 2.462395 5 O pz 160 -2.063614 6 N px
17 2.042025 1 C pz 73 -1.967952 3 N px
72 -1.785168 3 N s 226 1.674769 10 H s
Vector 60 Occ=0.000000D+00 E= 3.286913D-01
MO Center= -2.1D-01, 2.8D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.360011 4 C s 14 13.119559 1 C s
72 10.580135 3 N s 188 -8.997665 7 N s
73 8.134479 3 N px 103 6.166118 4 C py
160 5.757415 6 N px 97 -4.751842 4 C s
43 -4.340304 2 O s 206 4.315463 8 H s
Vector 61 Occ=0.000000D+00 E= 3.379318D-01
MO Center= -9.8D-02, 1.6D+00, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.394811 6 N s 188 -19.504348 7 N s
190 -7.003594 7 N py 161 -6.839051 6 N py
14 6.362808 1 C s 101 -6.257619 4 C s
102 -4.372368 4 C px 103 3.679956 4 C py
160 3.626056 6 N px 226 -3.264725 10 H s
Vector 62 Occ=0.000000D+00 E= 3.464160D-01
MO Center= 2.2D-01, 1.4D+00, -9.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.006660 6 N s 188 -26.938009 7 N s
14 18.461192 1 C s 101 -18.400650 4 C s
103 9.206213 4 C py 16 8.154242 1 C py
190 -7.463529 7 N py 161 -7.244110 6 N py
160 -6.705859 6 N px 97 -5.409448 4 C s
Vector 63 Occ=0.000000D+00 E= 3.632292D-01
MO Center= 1.1D-01, 3.8D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.466872 6 N s 188 -24.717398 7 N s
101 -21.156510 4 C s 14 18.627525 1 C s
16 15.575104 1 C py 72 -10.885004 3 N s
190 -10.867899 7 N py 161 -8.943939 6 N py
103 8.069175 4 C py 130 6.867474 5 O s
Vector 64 Occ=0.000000D+00 E= 3.766578D-01
MO Center= -4.0D-01, -1.1D+00, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.641344 2 O s 188 -12.571364 7 N s
101 -8.443822 4 C s 159 6.438446 6 N s
97 -5.667021 4 C s 16 5.354784 1 C py
160 -5.150983 6 N px 74 4.177626 3 N py
189 3.150776 7 N px 161 -3.003259 6 N py
Vector 65 Occ=0.000000D+00 E= 3.844907D-01
MO Center= -7.6D-02, -4.2D-01, 7.8D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.759621 4 C s 16 -9.558255 1 C py
159 -9.019567 6 N s 188 8.467473 7 N s
14 -6.995293 1 C s 190 6.258648 7 N py
160 -6.044931 6 N px 103 -5.554558 4 C py
43 -5.344383 2 O s 10 5.272166 1 C s
Vector 66 Occ=0.000000D+00 E= 4.044300D-01
MO Center= -6.3D-01, 1.2D+00, -2.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.955013 5 O s 188 -9.730968 7 N s
74 -6.594761 3 N py 161 -5.033669 6 N py
159 4.455270 6 N s 97 -4.399098 4 C s
132 -4.177911 5 O py 45 -3.013646 2 O py
190 -2.872417 7 N py 43 -2.749857 2 O s
Vector 67 Occ=0.000000D+00 E= 4.756170D-01
MO Center= -5.1D-01, -4.9D-02, -1.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.994374 6 N s 101 -7.231145 4 C s
216 -5.981738 9 H s 16 4.860449 1 C py
73 -4.368875 3 N px 188 -3.986461 7 N s
130 3.731449 5 O s 14 3.533170 1 C s
43 3.252832 2 O s 226 -3.258134 10 H s
Vector 68 Occ=0.000000D+00 E= 5.054451D-01
MO Center= 7.4D-02, 4.8D-01, -3.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.243288 6 N s 188 -13.537826 7 N s
97 -12.001967 4 C s 101 -10.391858 4 C s
14 8.047351 1 C s 10 7.739344 1 C s
190 -5.751843 7 N py 130 4.870278 5 O s
226 -4.157555 10 H s 161 -4.034428 6 N py
Vector 69 Occ=0.000000D+00 E= 5.207047D-01
MO Center= -2.2D-01, -6.9D-01, 7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.903749 6 N s 10 4.730386 1 C s
97 -4.705491 4 C s 206 -3.587356 8 H s
188 -3.498100 7 N s 16 -3.294951 1 C py
101 2.958065 4 C s 14 -2.878150 1 C s
130 2.329090 5 O s 190 -2.091404 7 N py
Vector 70 Occ=0.000000D+00 E= 5.497683D-01
MO Center= -1.4D-01, -3.0D-01, 2.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.406834 1 C s 188 -5.859058 7 N s
43 -2.705007 2 O s 159 2.625065 6 N s
72 2.523483 3 N s 160 2.366918 6 N px
14 2.221270 1 C s 6 -1.810361 1 C s
190 -1.554901 7 N py 13 1.525240 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.605432D-01
MO Center= -2.8D-02, -4.8D-01, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.434351 1 C s 97 13.799915 4 C s
72 -7.229182 3 N s 14 6.252061 1 C s
101 6.083648 4 C s 6 -5.044483 1 C s
73 -4.730502 3 N px 184 -4.433596 7 N s
43 -3.808502 2 O s 11 3.729046 1 C px
Vector 72 Occ=0.000000D+00 E= 5.802353D-01
MO Center= -2.9D-01, -1.3D+00, 2.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.483136 3 N s 10 10.440630 1 C s
14 8.805618 1 C s 68 -5.581831 3 N s
206 5.473188 8 H s 16 5.428202 1 C py
74 4.640992 3 N py 12 4.229542 1 C py
216 3.641845 9 H s 6 -2.939322 1 C s
Vector 73 Occ=0.000000D+00 E= 6.003687D-01
MO Center= -2.0D-01, 1.3D-01, -2.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.173992 7 N s 10 3.847976 1 C s
97 -3.027921 4 C s 159 3.028439 6 N s
72 -2.865228 3 N s 14 2.652447 1 C s
68 -2.132016 3 N s 190 -1.750217 7 N py
100 1.680550 4 C pz 101 -1.588638 4 C s
Vector 74 Occ=0.000000D+00 E= 6.078931D-01
MO Center= 5.0D-01, -9.2D-02, 1.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.895499 3 N s 188 7.979040 7 N s
68 6.923996 3 N s 14 -6.383125 1 C s
16 -5.847999 1 C py 99 5.623221 4 C py
130 -4.933266 5 O s 190 4.850117 7 N py
101 4.378663 4 C s 226 -4.267566 10 H s
Vector 75 Occ=0.000000D+00 E= 6.279302D-01
MO Center= -1.5D-01, -5.8D-01, 2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.983749 4 C s 10 -4.593479 1 C s
188 4.175988 7 N s 159 -3.772572 6 N s
160 2.879078 6 N px 43 2.003917 2 O s
226 -1.754999 10 H s 155 -1.718893 6 N s
99 -1.676534 4 C py 93 -1.533908 4 C s
Vector 76 Occ=0.000000D+00 E= 6.318053D-01
MO Center= -7.8D-02, -4.0D-01, 5.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.624251 4 C s 159 -9.524174 6 N s
188 8.659693 7 N s 10 -7.441286 1 C s
43 5.357861 2 O s 99 -5.232900 4 C py
160 4.572389 6 N px 155 -4.389080 6 N s
68 -4.211353 3 N s 93 -4.103726 4 C s
Vector 77 Occ=0.000000D+00 E= 6.568468D-01
MO Center= -2.7D-01, 6.3D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.377519 6 N s 216 7.245712 9 H s
72 -6.333706 3 N s 73 5.549266 3 N px
226 -5.433825 10 H s 102 -5.056511 4 C px
10 -4.144203 1 C s 161 3.793420 6 N py
101 -3.755931 4 C s 98 -3.551742 4 C px
Vector 78 Occ=0.000000D+00 E= 6.649672D-01
MO Center= 7.2D-02, -1.7D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.940493 4 C s 11 -6.273258 1 C px
184 5.273413 7 N s 72 -4.951633 3 N s
188 3.568389 7 N s 43 -3.304113 2 O s
93 -3.142837 4 C s 39 -2.824718 2 O s
68 2.763143 3 N s 98 2.752708 4 C px
Vector 79 Occ=0.000000D+00 E= 6.948791D-01
MO Center= -1.4D-01, -4.0D-01, 1.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.355998 3 N s 159 -3.028052 6 N s
98 1.946733 4 C px 102 1.848755 4 C px
226 1.500376 10 H s 161 -1.328450 6 N py
216 -1.265861 9 H s 100 -1.149236 4 C pz
74 1.088935 3 N py 162 0.893152 6 N pz
Vector 80 Occ=0.000000D+00 E= 7.210592D-01
MO Center= -5.6D-01, 3.9D-01, -4.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.790684 3 N s 101 -6.330680 4 C s
155 -5.263445 6 N s 12 -4.668343 1 C py
73 4.167608 3 N px 159 -3.562124 6 N s
10 -3.462796 1 C s 98 3.339549 4 C px
69 3.270255 3 N px 97 -3.165130 4 C s
Vector 81 Occ=0.000000D+00 E= 7.244884D-01
MO Center= 1.5D-01, 2.9D-01, 3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.184988 1 C s 101 -2.688337 4 C s
12 -1.566475 1 C py 160 -1.554773 6 N px
72 -1.463854 3 N s 216 1.423767 9 H s
189 1.396343 7 N px 99 -1.362969 4 C py
190 1.337254 7 N py 70 -1.315682 3 N py
Vector 82 Occ=0.000000D+00 E= 7.314061D-01
MO Center= -3.8D-02, -9.0D-02, -1.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.809535 1 C s 101 -9.146907 4 C s
99 -7.732713 4 C py 72 -6.507161 3 N s
130 5.796299 5 O s 184 5.231101 7 N s
16 4.762414 1 C py 126 3.386972 5 O s
68 -2.643597 3 N s 161 2.426066 6 N py
Vector 83 Occ=0.000000D+00 E= 7.346048D-01
MO Center= -2.2D-01, 1.1D+00, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.283251 4 C s 101 5.821649 4 C s
130 -5.771104 5 O s 98 -5.311166 4 C px
10 5.094130 1 C s 160 -4.079338 6 N px
72 -3.714707 3 N s 99 3.442262 4 C py
226 3.293273 10 H s 132 3.018454 5 O py
Vector 84 Occ=0.000000D+00 E= 7.708020D-01
MO Center= 2.6D-01, 4.4D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.833786 6 N s 155 -5.486520 6 N s
101 -4.819017 4 C s 160 -3.029069 6 N px
188 3.038442 7 N s 68 -2.715724 3 N s
11 -2.461811 1 C px 72 -2.205511 3 N s
151 1.935703 6 N s 73 -1.800753 3 N px
Vector 85 Occ=0.000000D+00 E= 7.746688D-01
MO Center= 3.6D-01, 2.7D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.476221 6 N s 155 -5.036136 6 N s
101 -4.216326 4 C s 72 -3.267632 3 N s
68 -3.117372 3 N s 73 -2.644833 3 N px
160 -2.594758 6 N px 11 -2.402668 1 C px
98 -1.822009 4 C px 151 1.772165 6 N s
Vector 86 Occ=0.000000D+00 E= 8.205931D-01
MO Center= 5.6D-01, 5.0D-02, 5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.389949 4 C s 188 8.666312 7 N s
159 -6.996836 6 N s 10 6.216877 1 C s
43 -5.134901 2 O s 68 -4.648711 3 N s
161 4.102388 6 N py 226 -3.653476 10 H s
160 3.555776 6 N px 156 3.351608 6 N px
Vector 87 Occ=0.000000D+00 E= 8.289007D-01
MO Center= -2.0D-01, 1.2D-01, 3.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.194653 3 N s 72 -8.040594 3 N s
97 -7.361515 4 C s 159 6.018966 6 N s
160 -5.778864 6 N px 184 -5.317742 7 N s
226 4.398528 10 H s 101 -4.041446 4 C s
155 -4.025049 6 N s 73 -3.614540 3 N px
Vector 88 Occ=0.000000D+00 E= 8.374661D-01
MO Center= 1.5D-01, 2.0D-02, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.213362 1 C s 72 -6.748704 3 N s
184 -6.004705 7 N s 73 -5.107762 3 N px
155 -4.323590 6 N s 68 3.808559 3 N s
14 3.704399 1 C s 216 -3.411771 9 H s
97 3.352859 4 C s 160 -3.314249 6 N px
Vector 89 Occ=0.000000D+00 E= 8.434107D-01
MO Center= 7.4D-01, -5.8D-01, 1.2D-04, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -20.399884 7 N s 159 18.572512 6 N s
14 9.024036 1 C s 101 -8.219488 4 C s
10 8.158293 1 C s 68 -4.286734 3 N s
99 3.885191 4 C py 160 -3.620987 6 N px
184 3.572439 7 N s 161 -3.289588 6 N py
Vector 90 Occ=0.000000D+00 E= 8.569271D-01
MO Center= 5.6D-01, -7.0D-02, 2.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.094715 6 N s 188 -4.041206 7 N s
101 -2.542466 4 C s 155 -2.478140 6 N s
160 -2.147646 6 N px 14 1.854308 1 C s
72 -1.671205 3 N s 43 1.500432 2 O s
10 1.429353 1 C s 97 -1.335581 4 C s
Vector 91 Occ=0.000000D+00 E= 8.619559D-01
MO Center= -5.6D-01, -6.7D-01, 8.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.861937 7 N s 159 -9.902462 6 N s
68 -9.395019 3 N s 101 8.993939 4 C s
14 -8.175232 1 C s 184 -6.419647 7 N s
10 5.743334 1 C s 16 -4.588905 1 C py
12 4.489192 1 C py 11 -3.824697 1 C px
Vector 92 Occ=0.000000D+00 E= 8.680623D-01
MO Center= -1.5D-01, -9.4D-01, 2.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.474706 3 N s 184 2.333437 7 N s
159 1.969388 6 N s 10 -1.887538 1 C s
97 -1.719441 4 C s 188 -1.386415 7 N s
69 1.221734 3 N px 14 1.102628 1 C s
26 1.082863 1 C dxz 72 -1.088108 3 N s
Vector 93 Occ=0.000000D+00 E= 9.205034D-01
MO Center= 1.8D-01, -4.8D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.488256 6 N s 159 -10.684220 6 N s
101 9.081948 4 C s 43 -7.693026 2 O s
16 -7.553698 1 C py 14 -7.366120 1 C s
188 6.437882 7 N s 97 -5.664007 4 C s
184 -5.014893 7 N s 12 -4.665340 1 C py
Vector 94 Occ=0.000000D+00 E= 9.495011D-01
MO Center= 2.8D-03, -1.7D-01, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.022470 7 N s 10 -8.674834 1 C s
68 6.198873 3 N s 11 -5.483831 1 C px
155 -4.628469 6 N s 12 -3.951976 1 C py
185 -3.738625 7 N px 43 -3.337887 2 O s
98 3.238024 4 C px 69 2.822974 3 N px
Vector 95 Occ=0.000000D+00 E= 9.593753D-01
MO Center= -6.9D-02, -6.7D-02, 1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.641236 7 N s 155 -7.172015 6 N s
188 -6.706488 7 N s 159 5.158946 6 N s
11 -4.482682 1 C px 43 -4.397501 2 O s
130 3.955508 5 O s 12 -3.933905 1 C py
10 -3.687950 1 C s 161 -3.071943 6 N py
Vector 96 Occ=0.000000D+00 E= 9.710331D-01
MO Center= 7.1D-01, -2.1D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.893357 6 N s 188 -17.827489 7 N s
155 -10.034570 6 N s 14 7.652035 1 C s
101 -7.349817 4 C s 10 7.068948 1 C s
99 -6.789148 4 C py 190 -6.782034 7 N py
130 5.752582 5 O s 68 -5.645633 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008699D+00
MO Center= -3.5D-01, -6.8D-01, 8.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.633356 1 C s 184 -6.570003 7 N s
69 -5.353920 3 N px 97 5.302525 4 C s
99 -4.475699 4 C py 68 -4.164164 3 N s
155 -3.977268 6 N s 39 -3.331058 2 O s
11 3.161859 1 C px 215 -2.262659 9 H s
Vector 98 Occ=0.000000D+00 E= 1.031270D+00
MO Center= -5.1D-02, 1.5D-01, 4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.827249 4 C s 68 1.746529 3 N s
28 -1.265007 1 C dyz 71 1.237590 3 N pz
156 -1.097252 6 N px 99 0.988127 4 C py
158 0.963058 6 N pz 39 0.904248 2 O s
10 -0.808806 1 C s 72 0.810029 3 N s
Vector 99 Occ=0.000000D+00 E= 1.063215D+00
MO Center= 2.1D-02, 3.1D-04, 3.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.017120 2 O s 101 -5.295706 4 C s
126 -4.385533 5 O s 39 -4.320016 2 O s
97 -4.017803 4 C s 99 3.843543 4 C py
16 3.638571 1 C py 14 3.043520 1 C s
93 2.974449 4 C s 156 2.831506 6 N px
Vector 100 Occ=0.000000D+00 E= 1.071776D+00
MO Center= -1.3D-01, 5.0D-01, 8.2D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.852765 5 O s 99 -5.659973 4 C py
43 5.227786 2 O s 188 -3.689053 7 N s
126 3.380123 5 O s 128 -3.064603 5 O py
160 2.803387 6 N px 12 2.450191 1 C py
226 -2.361466 10 H s 114 -2.328922 4 C dyy
Vector 101 Occ=0.000000D+00 E= 1.092021D+00
MO Center= -4.4D-01, 1.3D-02, -2.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.232079 7 N s 188 4.567894 7 N s
97 4.451205 4 C s 159 -4.049322 6 N s
68 -4.002805 3 N s 101 3.807951 4 C s
99 -3.654849 4 C py 11 -3.274555 1 C px
156 3.204609 6 N px 155 -2.519869 6 N s
Vector 102 Occ=0.000000D+00 E= 1.103100D+00
MO Center= -7.0D-01, -7.2D-01, -6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.493353 7 N s 101 7.052589 4 C s
159 -6.675861 6 N s 184 5.622433 7 N s
14 -5.408954 1 C s 43 -5.049635 2 O s
16 -4.981592 1 C py 11 -4.159226 1 C px
68 -3.280825 3 N s 156 3.284729 6 N px
Vector 103 Occ=0.000000D+00 E= 1.111910D+00
MO Center= -4.5D-01, -3.0D-01, -3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.346332 7 N s 10 -7.289531 1 C s
69 4.799994 3 N px 97 4.523644 4 C s
101 -4.351954 4 C s 14 3.593063 1 C s
16 3.073424 1 C py 185 -2.888926 7 N px
215 2.684677 9 H s 11 -2.601203 1 C px
Vector 104 Occ=0.000000D+00 E= 1.153234D+00
MO Center= -7.2D-01, -1.2D+00, 8.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.837857 2 O pz 10 -1.534692 1 C s
71 1.490170 3 N pz 68 1.351270 3 N s
17 1.178323 1 C pz 46 -1.160082 2 O pz
115 1.021180 4 C dyz 184 1.001937 7 N s
101 -0.955088 4 C s 100 -0.846368 4 C pz
Vector 105 Occ=0.000000D+00 E= 1.181187D+00
MO Center= -4.2D-01, 8.8D-01, -9.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.337953 2 O s 184 -6.689516 7 N s
11 4.526385 1 C px 126 3.896459 5 O s
130 -3.869102 5 O s 12 3.798464 1 C py
14 2.545528 1 C s 97 2.281607 4 C s
226 -2.034812 10 H s 155 1.835617 6 N s
Vector 106 Occ=0.000000D+00 E= 1.200512D+00
MO Center= -3.1D-01, -1.6D-01, -8.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.393411 4 C s 68 -11.980628 3 N s
155 -8.392959 6 N s 184 8.366912 7 N s
11 -6.691055 1 C px 99 -5.465457 4 C py
72 -5.078296 3 N s 69 -4.520724 3 N px
156 4.111516 6 N px 188 3.017742 7 N s
Vector 107 Occ=0.000000D+00 E= 1.215912D+00
MO Center= -6.4D-02, 7.3D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.573058 1 C s 184 -2.975094 7 N s
157 -2.571688 6 N py 188 -1.999939 7 N s
6 -1.809514 1 C s 74 1.708907 3 N py
29 -1.628834 1 C dzz 99 1.507492 4 C py
102 1.455869 4 C px 39 -1.252535 2 O s
Vector 108 Occ=0.000000D+00 E= 1.225882D+00
MO Center= -2.8D-01, 1.4D+00, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.229073 1 C s 68 -5.002929 3 N s
97 4.752578 4 C s 72 -2.323741 3 N s
12 1.989670 1 C py 156 1.899949 6 N px
14 1.859880 1 C s 155 -1.853532 6 N s
11 -1.739758 1 C px 157 -1.693913 6 N py
Vector 109 Occ=0.000000D+00 E= 1.248375D+00
MO Center= 6.5D-02, 1.2D+00, -6.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.599616 1 C s 188 -4.420244 7 N s
68 -3.427405 3 N s 14 3.375929 1 C s
159 3.083007 6 N s 101 -2.746140 4 C s
126 2.745886 5 O s 39 -2.723768 2 O s
184 2.305848 7 N s 99 -2.150432 4 C py
Vector 110 Occ=0.000000D+00 E= 1.260464D+00
MO Center= -8.2D-02, 6.9D-01, -5.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.862051 1 C s 97 3.603076 4 C s
72 -3.272875 3 N s 155 -2.538247 6 N s
101 2.455159 4 C s 157 -2.334731 6 N py
11 -1.825267 1 C px 127 -1.779878 5 O px
6 -1.622642 1 C s 126 -1.623073 5 O s
Vector 111 Occ=0.000000D+00 E= 1.300508D+00
MO Center= -7.0D-01, -3.5D-02, -1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.963148 4 C s 159 -9.035667 6 N s
39 8.421956 2 O s 126 -7.885145 5 O s
188 7.773070 7 N s 10 -6.143430 1 C s
70 -5.846494 3 N py 12 5.317884 1 C py
11 5.105851 1 C px 184 -5.032789 7 N s
Vector 112 Occ=0.000000D+00 E= 1.327305D+00
MO Center= -1.0D-01, -2.6D-01, -2.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 11.393851 1 C py 39 9.580570 2 O s
97 -9.069658 4 C s 10 8.567014 1 C s
68 -6.281041 3 N s 188 -4.642298 7 N s
70 4.533036 3 N py 159 4.332068 6 N s
126 -4.202622 5 O s 72 -3.573724 3 N s
Vector 113 Occ=0.000000D+00 E= 1.348604D+00
MO Center= 3.2D-01, 1.4D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.374239 1 C s 184 9.703920 7 N s
159 7.647540 6 N s 157 6.762000 6 N py
126 5.343195 5 O s 99 -5.168809 4 C py
188 -5.134733 7 N s 155 -4.864729 6 N s
97 -4.611162 4 C s 68 -4.076397 3 N s
Vector 114 Occ=0.000000D+00 E= 1.373553D+00
MO Center= 3.3D-01, 1.6D-01, 8.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.612662 4 C s 184 -5.509678 7 N s
157 -4.421975 6 N py 159 -4.289521 6 N s
12 3.918392 1 C py 98 3.885993 4 C px
69 -2.638902 3 N px 70 2.444961 3 N py
39 2.291482 2 O s 186 -2.251473 7 N py
Vector 115 Occ=0.000000D+00 E= 1.417835D+00
MO Center= -2.4D-01, -1.3D+00, 9.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.123829 1 C s 39 6.219947 2 O s
99 -4.205975 4 C py 11 3.896956 1 C px
184 -3.687169 7 N s 126 3.621931 5 O s
6 -3.522901 1 C s 97 3.059250 4 C s
27 -2.710497 1 C dyy 24 -2.667718 1 C dxx
Vector 116 Occ=0.000000D+00 E= 1.426069D+00
MO Center= -3.9D-01, -3.6D-01, -4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.316925 1 C s 97 6.037609 4 C s
68 4.492384 3 N s 101 4.511514 4 C s
99 4.414080 4 C py 6 -4.049117 1 C s
43 -3.722287 2 O s 126 -3.595683 5 O s
27 -3.531982 1 C dyy 159 -3.537834 6 N s
Vector 117 Occ=0.000000D+00 E= 1.436834D+00
MO Center= -1.8D-01, 5.7D-01, -2.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.748419 4 C s 99 7.489610 4 C py
126 -6.657427 5 O s 10 6.444578 1 C s
155 5.397792 6 N s 184 -4.749003 7 N s
130 -4.289243 5 O s 69 4.072270 3 N px
216 4.025669 9 H s 226 -3.962250 10 H s
Vector 118 Occ=0.000000D+00 E= 1.460723D+00
MO Center= -2.5D-01, 3.3D-01, 1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.426315 1 C s 99 7.285274 4 C py
126 -5.514597 5 O s 68 5.283134 3 N s
130 -3.140855 5 O s 156 -2.601828 6 N px
188 -2.570665 7 N s 72 2.540872 3 N s
6 -2.460991 1 C s 226 2.323859 10 H s
Vector 119 Occ=0.000000D+00 E= 1.505078D+00
MO Center= -3.9D-01, -9.3D-02, -3.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -9.327127 5 O s 155 8.834165 6 N s
99 8.481325 4 C py 184 -7.724468 7 N s
159 6.723765 6 N s 98 -4.425133 4 C px
156 -3.738542 6 N px 130 -3.098153 5 O s
12 3.057130 1 C py 10 3.008956 1 C s
Vector 120 Occ=0.000000D+00 E= 1.527713D+00
MO Center= 1.7D-01, 3.8D-01, 6.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.038876 4 C s 93 -4.970219 4 C s
72 -4.401348 3 N s 101 4.357756 4 C s
184 4.236831 7 N s 114 -4.161221 4 C dyy
157 3.872411 6 N py 111 -3.756532 4 C dxx
126 3.738373 5 O s 156 -3.652611 6 N px
Vector 121 Occ=0.000000D+00 E= 1.562602D+00
MO Center= -2.3D-01, 5.4D-01, 3.9D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.230886 6 N s 126 7.048604 5 O s
97 6.092136 4 C s 188 5.535505 7 N s
70 5.459424 3 N py 101 4.858685 4 C s
11 -4.762459 1 C px 72 -4.465215 3 N s
93 -4.374512 4 C s 39 -4.184417 2 O s
Vector 122 Occ=0.000000D+00 E= 1.579445D+00
MO Center= -1.8D-01, -1.1D-01, -9.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.354218 4 C s 68 -11.387596 3 N s
10 10.829395 1 C s 72 -9.090457 3 N s
99 -9.045114 4 C py 69 -7.369207 3 N px
155 -6.202246 6 N s 156 5.589173 6 N px
126 4.802513 5 O s 73 -4.515933 3 N px
Vector 123 Occ=0.000000D+00 E= 1.583186D+00
MO Center= -2.4D-01, -1.0D-01, -1.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.523126 1 C s 10 5.216885 1 C s
70 -4.929868 3 N py 101 -4.836814 4 C s
159 4.824714 6 N s 188 -3.669215 7 N s
126 -3.444594 5 O s 24 -3.319087 1 C dxx
98 -3.189660 4 C px 93 2.786815 4 C s
Vector 124 Occ=0.000000D+00 E= 1.586767D+00
MO Center= 2.4D-01, -2.2D-01, 9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.584020 4 C s 99 -4.110385 4 C py
155 -3.647740 6 N s 126 3.602932 5 O s
156 3.028609 6 N px 188 2.984613 7 N s
159 -2.709134 6 N s 68 -2.358488 3 N s
225 -2.197491 10 H s 160 2.146430 6 N px
Vector 125 Occ=0.000000D+00 E= 1.607131D+00
MO Center= 1.3D-01, 3.9D-01, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.838917 4 C s 155 -7.313261 6 N s
99 -7.237572 4 C py 156 7.173992 6 N px
126 5.382807 5 O s 160 4.842209 6 N px
225 -4.560172 10 H s 10 -4.536817 1 C s
188 4.548127 7 N s 226 -4.471817 10 H s
Vector 126 Occ=0.000000D+00 E= 1.641893D+00
MO Center= 7.9D-02, 3.1D-02, 2.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.832612 3 N s 155 -5.944186 6 N s
184 -5.893114 7 N s 69 5.089117 3 N px
11 3.881718 1 C px 126 -3.708928 5 O s
156 3.338416 6 N px 188 -3.347472 7 N s
215 3.251305 9 H s 99 3.122819 4 C py
Vector 127 Occ=0.000000D+00 E= 1.720151D+00
MO Center= 5.9D-01, 1.1D-01, 9.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.986688 3 N s 97 -1.701082 4 C s
99 1.532381 4 C py 202 1.516302 7 N dyz
126 -1.452800 5 O s 173 1.454727 6 N dyz
155 1.428350 6 N s 70 -1.407870 3 N py
171 1.380592 6 N dxz 187 1.249088 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.744166D+00
MO Center= -1.8D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.821815 3 N s 12 -6.163153 1 C py
69 5.278576 3 N px 39 -4.152622 2 O s
184 3.905510 7 N s 10 -3.863243 1 C s
72 3.241884 3 N s 156 -3.061717 6 N px
215 2.793006 9 H s 155 2.711066 6 N s
Vector 129 Occ=0.000000D+00 E= 1.830096D+00
MO Center= 2.0D-01, 2.7D-01, 2.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.467101 3 N s 97 -8.123083 4 C s
10 -5.464408 1 C s 159 4.213770 6 N s
184 3.547673 7 N s 155 3.063661 6 N s
98 -2.948744 4 C px 70 -2.911387 3 N py
69 2.695706 3 N px 157 2.609096 6 N py
Vector 130 Occ=0.000000D+00 E= 1.850547D+00
MO Center= -4.9D-01, -2.2D-01, -5.9D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.244428 7 N s 113 -1.236145 4 C dxz
55 1.161421 2 O dxz 142 1.077796 5 O dxz
26 -0.841275 1 C dxz 155 -0.747604 6 N s
10 -0.710155 1 C s 57 -0.702033 2 O dyz
71 -0.634793 3 N pz 185 -0.624950 7 N px
Vector 131 Occ=0.000000D+00 E= 1.886925D+00
MO Center= -4.5D-02, 5.3D-02, 1.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.948154 7 N s 10 -9.276039 1 C s
68 6.355226 3 N s 14 -6.082279 1 C s
101 5.309980 4 C s 69 5.034225 3 N px
11 -4.829812 1 C px 12 -3.914700 1 C py
185 -3.885373 7 N px 72 3.858203 3 N s
Vector 132 Occ=0.000000D+00 E= 1.936907D+00
MO Center= 2.9D-01, -4.6D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.192686 7 N s 155 -8.274496 6 N s
186 5.861769 7 N py 68 -5.433770 3 N s
157 5.234330 6 N py 97 4.967068 4 C s
99 -4.634962 4 C py 10 -4.398204 1 C s
180 -3.618996 7 N s 11 -3.214347 1 C px
Vector 133 Occ=0.000000D+00 E= 1.955221D+00
MO Center= -1.1D-01, 8.2D-02, 2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.070283 3 N s 184 4.157408 7 N s
155 3.351224 6 N s 12 -3.008032 1 C py
87 -2.802831 3 N dzz 72 -2.589938 3 N s
64 -2.218485 3 N s 97 -2.190636 4 C s
215 -2.129728 9 H s 24 -2.112969 1 C dxx
Vector 134 Occ=0.000000D+00 E= 2.012886D+00
MO Center= 1.9D-01, -1.0D-02, 3.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.809617 7 N s 155 11.562155 6 N s
11 5.657553 1 C px 185 4.666395 7 N px
68 4.143171 3 N s 98 -3.105245 4 C px
156 -3.032517 6 N px 97 -2.395697 4 C s
10 2.376764 1 C s 101 2.270906 4 C s
Vector 135 Occ=0.000000D+00 E= 2.023062D+00
MO Center= -8.8D-02, -9.7D-02, 2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.486848 6 N s 159 -5.330855 6 N s
188 3.382884 7 N s 68 -3.006183 3 N s
101 2.136705 4 C s 72 2.018593 3 N s
186 -1.763903 7 N py 14 -1.719450 1 C s
184 -1.493211 7 N s 113 -1.474599 4 C dxz
Vector 136 Occ=0.000000D+00 E= 2.028662D+00
MO Center= 4.7D-01, 1.9D-01, 7.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.552144 6 N s 159 -13.103493 6 N s
188 7.796611 7 N s 101 5.788041 4 C s
68 -5.548580 3 N s 72 4.193896 3 N s
14 -4.129650 1 C s 225 -3.837383 10 H s
161 3.560219 6 N py 160 3.171377 6 N px
Vector 137 Occ=0.000000D+00 E= 2.051911D+00
MO Center= -5.7D-01, -1.1D+00, 2.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.289395 1 C dyz 57 1.712053 2 O dyz
26 1.524701 1 C dxz 84 -1.286474 3 N dxz
155 1.149195 6 N s 115 -1.061345 4 C dyz
42 0.974323 2 O pz 73 0.974300 3 N px
68 0.896084 3 N s 160 0.899822 6 N px
Vector 138 Occ=0.000000D+00 E= 2.107457D+00
MO Center= 1.8D-01, -3.5D-01, 6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.885900 3 N s 10 -4.925588 1 C s
184 3.730759 7 N s 99 3.235329 4 C py
157 -3.109877 6 N py 185 -2.819854 7 N px
186 -2.781196 7 N py 201 -2.725459 7 N dyy
159 -2.233806 6 N s 188 2.086874 7 N s
Vector 139 Occ=0.000000D+00 E= 2.145638D+00
MO Center= -4.7D-02, -1.2D-01, 4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.461855 9 H s 39 -5.776600 2 O s
72 5.567714 3 N s 188 -5.416080 7 N s
159 5.367018 6 N s 225 4.287382 10 H s
114 3.961739 4 C dyy 82 -3.587848 3 N dxx
184 3.478189 7 N s 126 -3.371495 5 O s
Vector 140 Occ=0.000000D+00 E= 2.175902D+00
MO Center= -1.7D-01, -4.2D-01, 7.4D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.524890 7 N s 39 5.190606 2 O s
114 4.680421 4 C dyy 205 -4.242461 8 H s
225 3.742129 10 H s 155 -3.129286 6 N s
40 3.075335 2 O px 68 2.920112 3 N s
126 -2.872813 5 O s 27 -2.844169 1 C dyy
Vector 141 Occ=0.000000D+00 E= 2.209544D+00
MO Center= 2.3D-01, -6.9D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.444579 7 N s 188 -8.420937 7 N s
155 -6.241538 6 N s 159 4.376924 6 N s
68 -4.214778 3 N s 25 4.143505 1 C dxy
180 -3.557533 7 N s 14 3.453100 1 C s
203 -2.967592 7 N dzz 198 -2.905383 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.229994D+00
MO Center= -1.5D-01, 1.3D+00, -2.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.045308 4 C dyz 144 1.959884 5 O dyz
155 1.958633 6 N s 225 -1.698991 10 H s
12 1.580067 1 C py 43 1.285577 2 O s
129 -1.223680 5 O pz 114 -1.196406 4 C dyy
159 -0.978849 6 N s 171 -0.844882 6 N dxz
Vector 143 Occ=0.000000D+00 E= 2.243484D+00
MO Center= 3.1D-01, -3.8D-02, 6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.288423 7 N s 184 -4.860743 7 N s
215 3.072079 9 H s 14 -2.934063 1 C s
130 -2.660884 5 O s 43 -2.468402 2 O s
12 -2.442589 1 C py 225 2.402781 10 H s
159 -2.320909 6 N s 99 2.249271 4 C py
Vector 144 Occ=0.000000D+00 E= 2.380298D+00
MO Center= 9.9D-03, 3.3D-01, -1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.045212 6 N s 215 5.060726 9 H s
225 -4.888227 10 H s 72 -4.112760 3 N s
82 -3.913274 3 N dxx 155 -3.671894 6 N s
169 3.576754 6 N dxx 112 3.544452 4 C dxy
188 -3.501467 7 N s 151 3.105031 6 N s
Vector 145 Occ=0.000000D+00 E= 2.390663D+00
MO Center= -3.1D-01, -8.4D-01, 5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.219955 6 N s 155 -5.627256 6 N s
205 5.507339 8 H s 39 -5.311240 2 O s
188 -4.679733 7 N s 10 3.022826 1 C s
68 -3.023980 3 N s 70 2.823525 3 N py
101 -2.378502 4 C s 69 -2.193262 3 N px
Vector 146 Occ=0.000000D+00 E= 2.542123D+00
MO Center= -2.4D-01, -1.0D+00, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.761134 2 O s 12 4.051436 1 C py
225 -3.645650 10 H s 41 3.450908 2 O py
11 2.642391 1 C px 156 2.525416 6 N px
6 -2.489967 1 C s 27 -2.439342 1 C dyy
40 2.388809 2 O px 157 2.390291 6 N py
Vector 147 Occ=0.000000D+00 E= 2.588739D+00
MO Center= -4.0D-01, -1.3D+00, 8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.965522 2 O s 25 -4.123124 1 C dxy
12 3.043985 1 C py 14 2.369750 1 C s
205 -2.218134 8 H s 184 2.154377 7 N s
41 2.012121 2 O py 101 -1.907900 4 C s
24 -1.804848 1 C dxx 68 -1.674755 3 N s
Vector 148 Occ=0.000000D+00 E= 2.669697D+00
MO Center= 3.5D-02, 1.3D+00, -7.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.052889 4 C dxy 159 -3.830270 6 N s
188 3.114952 7 N s 25 3.008263 1 C dxy
126 2.704487 5 O s 14 -2.343745 1 C s
101 2.271991 4 C s 155 2.255145 6 N s
39 -1.891224 2 O s 172 -1.837973 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.713993D+00
MO Center= -2.7D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.999322 5 O s 99 -7.461905 4 C py
128 -6.211410 5 O py 39 -6.155773 2 O s
184 5.072663 7 N s 12 -4.596361 1 C py
93 -4.594521 4 C s 155 -4.599512 6 N s
114 -4.104585 4 C dyy 97 -3.404398 4 C s
Vector 150 Occ=0.000000D+00 E= 2.812453D+00
MO Center= -6.4D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.458203 4 C s 68 -4.456390 3 N s
14 -4.289490 1 C s 16 -4.138091 1 C py
39 3.739919 2 O s 43 -3.508101 2 O s
188 3.035794 7 N s 10 2.689126 1 C s
72 2.523967 3 N s 159 -2.512276 6 N s
Vector 151 Occ=0.000000D+00 E= 2.891510D+00
MO Center= -2.4D-01, -5.7D-01, 3.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.678483 1 C pz 5 -1.177277 1 C pz
73 -1.020623 3 N px 160 -0.906992 6 N px
10 0.838761 1 C s 216 -0.819588 9 H s
69 -0.788900 3 N px 96 0.774785 4 C pz
226 0.747949 10 H s 13 -0.677193 1 C pz
Vector 152 Occ=0.000000D+00 E= 2.915388D+00
MO Center= -1.9D-01, 7.5D-01, -6.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.700522 4 C pz 92 -1.158813 4 C pz
100 -0.817769 4 C pz 9 -0.807246 1 C pz
39 0.678549 2 O s 144 0.615444 5 O dyz
5 0.543281 1 C pz 160 -0.545972 6 N px
73 -0.521360 3 N px 70 -0.458628 3 N py
Vector 153 Occ=0.000000D+00 E= 3.073236D+00
MO Center= -1.5D-01, 5.0D-01, -5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.735908 7 N s 69 4.622728 3 N px
215 4.582620 9 H s 225 -4.286694 10 H s
159 -3.992494 6 N s 156 3.796843 6 N px
188 2.638096 7 N s 72 2.384683 3 N s
11 -2.315647 1 C px 14 -2.049279 1 C s
Vector 154 Occ=0.000000D+00 E= 3.198510D+00
MO Center= -5.7D-01, 6.6D-01, -9.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.474249 5 O s 39 4.948728 2 O s
43 -3.148591 2 O s 143 -2.219687 5 O dyy
99 -2.200611 4 C py 140 -2.086715 5 O dxx
145 -2.064641 5 O dzz 130 -1.887017 5 O s
155 -1.838199 6 N s 184 -1.786760 7 N s
Vector 155 Occ=0.000000D+00 E= 3.226553D+00
MO Center= -4.5D-01, -1.2D-01, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.649532 5 O s 39 -5.745249 2 O s
12 -3.145330 1 C py 159 2.608115 6 N s
69 2.548204 3 N px 114 -2.535378 4 C dyy
72 2.478003 3 N s 156 -2.003178 6 N px
93 -1.963639 4 C s 188 -1.911066 7 N s
Vector 156 Occ=0.000000D+00 E= 3.248200D+00
MO Center= -2.7D-01, 9.3D-02, -7.2D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.958295 5 O s 39 -4.231413 2 O s
99 -3.276885 4 C py 184 3.281265 7 N s
155 -2.736384 6 N s 72 -2.029588 3 N s
68 -2.006642 3 N s 69 -1.741517 3 N px
157 1.747365 6 N py 14 1.704609 1 C s
Vector 157 Occ=0.000000D+00 E= 3.269256D+00
MO Center= -6.5D-02, 4.8D-02, 1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.161080 7 N s 126 5.022152 5 O s
99 -4.165014 4 C py 39 -4.072747 2 O s
155 -3.698737 6 N s 156 2.856400 6 N px
68 -2.684358 3 N s 72 -2.647389 3 N s
225 -2.615498 10 H s 157 2.503964 6 N py
Vector 158 Occ=0.000000D+00 E= 3.291870D+00
MO Center= -2.5D-01, 9.5D-02, -2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.563613 2 O s 69 2.045715 3 N px
215 1.655288 9 H s 72 1.493700 3 N s
126 -1.494998 5 O s 99 1.472156 4 C py
184 -1.422939 7 N s 22 -1.271145 1 C dyz
155 1.272844 6 N s 114 -1.058732 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.334645D+00
MO Center= -1.9D-01, 4.0D-01, -3.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.950889 7 N s 39 -1.639867 2 O s
155 -1.492064 6 N s 11 -1.479315 1 C px
107 1.338837 4 C dxz 113 -1.145809 4 C dxz
10 -1.070353 1 C s 99 -1.052705 4 C py
68 -0.999174 3 N s 157 0.992188 6 N py
Vector 160 Occ=0.000000D+00 E= 3.402641D+00
MO Center= -2.8D-01, 3.9D-01, -5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.118868 4 C s 68 -3.851549 3 N s
99 -3.178062 4 C py 155 -3.163256 6 N s
184 3.086735 7 N s 10 -2.610924 1 C s
11 -2.033279 1 C px 130 1.560447 5 O s
159 -1.463910 6 N s 95 1.449551 4 C py
Vector 161 Occ=0.000000D+00 E= 3.442524D+00
MO Center= -9.7D-02, 7.1D-02, -9.3D-05, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.066175 1 C s 184 -3.904878 7 N s
126 -3.095318 5 O s 97 2.457838 4 C s
155 2.202889 6 N s 68 -2.079173 3 N s
159 -1.969179 6 N s 39 1.895559 2 O s
101 1.628302 4 C s 12 1.607730 1 C py
Vector 162 Occ=0.000000D+00 E= 3.444416D+00
MO Center= -1.8D-01, 4.4D-01, -2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.168873 7 N s 126 1.795466 5 O s
10 -1.739836 1 C s 109 1.448703 4 C dyz
99 -1.373899 4 C py 39 -1.310403 2 O s
115 -1.260961 4 C dyz 11 -1.094497 1 C px
155 -1.018032 6 N s 28 -0.941274 1 C dyz
Vector 163 Occ=0.000000D+00 E= 3.465234D+00
MO Center= -2.3D-01, 2.6D-01, -3.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.190851 6 N s 97 -3.186670 4 C s
156 -2.543500 6 N px 98 -1.990586 4 C px
99 1.868605 4 C py 112 1.835347 4 C dxy
184 -1.765082 7 N s 126 -1.747580 5 O s
25 1.651546 1 C dxy 225 1.578308 10 H s
Vector 164 Occ=0.000000D+00 E= 3.530219D+00
MO Center= -2.5D-01, 4.1D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.776221 3 N s 112 -2.661318 4 C dxy
69 2.474390 3 N px 97 -2.481271 4 C s
99 2.199683 4 C py 98 2.086227 4 C px
94 1.993776 4 C px 70 1.845862 3 N py
39 1.796801 2 O s 27 -1.707823 1 C dyy
Vector 165 Occ=0.000000D+00 E= 3.574908D+00
MO Center= 2.1D-02, 1.2D-01, 1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.766581 3 N s 155 3.777565 6 N s
10 -3.254095 1 C s 69 3.126731 3 N px
215 2.774429 9 H s 68 2.598856 3 N s
126 -2.555621 5 O s 99 2.095157 4 C py
184 -2.091465 7 N s 159 -2.078712 6 N s
Vector 166 Occ=0.000000D+00 E= 3.619481D+00
MO Center= -1.7D-01, -2.9D-01, 2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.263807 1 C s 97 -3.225540 4 C s
70 2.606486 3 N py 99 2.110248 4 C py
215 2.040142 9 H s 7 -1.568751 1 C px
12 1.502575 1 C py 184 1.468899 7 N s
69 1.447174 3 N px 155 1.378747 6 N s
Vector 167 Occ=0.000000D+00 E= 3.668065D+00
MO Center= -3.6D-02, -2.8D-01, 5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.849382 7 N s 39 5.405774 2 O s
159 4.800553 6 N s 126 -4.466944 5 O s
10 4.397403 1 C s 188 -4.303612 7 N s
155 3.932454 6 N s 12 3.560695 1 C py
25 -3.353786 1 C dxy 185 2.656635 7 N px
Vector 168 Occ=0.000000D+00 E= 3.675650D+00
MO Center= 2.5D-01, 2.4D-01, 3.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.616069 1 C s 184 -1.817505 7 N s
188 -1.807438 7 N s 159 1.391470 6 N s
126 -1.364415 5 O s 155 1.046796 6 N s
216 -1.025709 9 H s 12 0.965248 1 C py
73 -0.956872 3 N px 215 -0.961592 9 H s
Vector 169 Occ=0.000000D+00 E= 3.693682D+00
MO Center= -3.4D-01, -1.1D-02, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.884678 2 O s 8 2.128255 1 C py
25 -2.025690 1 C dxy 10 -1.910975 1 C s
184 -1.740073 7 N s 97 -1.586918 4 C s
215 1.502828 9 H s 95 -1.421511 4 C py
126 1.422293 5 O s 68 -1.393582 3 N s
Vector 170 Occ=0.000000D+00 E= 3.757507D+00
MO Center= -3.0D-01, -2.7D+00, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.198469 8 H pz 213 -0.703266 8 H pz
26 0.569480 1 C dxz 69 -0.407783 3 N px
215 -0.366594 9 H s 46 0.320612 2 O pz
17 -0.314143 1 C pz 25 0.310464 1 C dxy
57 0.309476 2 O dyz 97 0.309298 4 C s
Vector 171 Occ=0.000000D+00 E= 3.792283D+00
MO Center= -8.5D-02, 3.3D-01, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.506412 6 N s 97 2.328839 4 C s
99 -1.858162 4 C py 126 1.765510 5 O s
156 1.645918 6 N px 159 -1.512833 6 N s
68 -1.420276 3 N s 184 1.362771 7 N s
10 1.123755 1 C s 25 1.126452 1 C dxy
Vector 172 Occ=0.000000D+00 E= 3.839980D+00
MO Center= -3.9D-01, 6.5D-02, -3.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.488508 3 N s 99 4.264850 4 C py
97 -3.945008 4 C s 126 -3.811601 5 O s
69 3.766893 3 N px 155 3.678299 6 N s
10 -3.267859 1 C s 72 3.148475 3 N s
12 -2.279342 1 C py 156 -2.209264 6 N px
Vector 173 Occ=0.000000D+00 E= 3.923211D+00
MO Center= 2.6D-01, 3.3D-01, 2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.519855 7 N s 97 2.981302 4 C s
39 -2.838830 2 O s 12 -2.216211 1 C py
10 -2.075234 1 C s 188 1.912368 7 N s
111 -1.823490 4 C dxx 112 -1.793008 4 C dxy
93 -1.693834 4 C s 226 -1.644794 10 H s
Vector 174 Occ=0.000000D+00 E= 3.966563D+00
MO Center= 1.1D+00, -1.2D-01, 1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.302290 4 C s 99 -1.908769 4 C py
68 -1.828294 3 N s 155 -1.783086 6 N s
69 -1.389329 3 N px 156 1.393990 6 N px
126 1.379264 5 O s 72 -1.285085 3 N s
10 1.261339 1 C s 183 -1.136830 7 N pz
Vector 175 Occ=0.000000D+00 E= 4.040921D+00
MO Center= -3.2D-01, -1.7D+00, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.328439 3 N s 184 -3.302560 7 N s
155 2.676861 6 N s 99 2.112336 4 C py
11 2.082375 1 C px 188 -2.062185 7 N s
70 -1.707914 3 N py 12 -1.542607 1 C py
69 1.523094 3 N px 159 1.501401 6 N s
Vector 176 Occ=0.000000D+00 E= 4.051368D+00
MO Center= -2.5D-01, 1.0D-01, -4.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.034665 1 C dxy 39 -1.823476 2 O s
68 1.800002 3 N s 216 1.526421 9 H s
73 1.445196 3 N px 12 -1.329172 1 C py
69 1.260452 3 N px 226 -1.141121 10 H s
71 0.930259 3 N pz 99 0.911788 4 C py
Vector 177 Occ=0.000000D+00 E= 4.075790D+00
MO Center= -5.3D-01, 1.4D-02, -5.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.230873 1 C s 25 2.070144 1 C dxy
68 -1.902375 3 N s 97 1.821785 4 C s
72 -1.435009 3 N s 155 -1.419934 6 N s
39 -1.370754 2 O s 99 -1.356336 4 C py
69 -1.244976 3 N px 14 1.228722 1 C s
Vector 178 Occ=0.000000D+00 E= 4.103153D+00
MO Center= 7.9D-01, 1.5D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.726811 3 N s 155 1.550031 6 N s
156 -1.366180 6 N px 12 -1.316855 1 C py
98 -1.319137 4 C px 99 1.318837 4 C py
158 -1.253540 6 N pz 126 -1.238148 5 O s
39 -1.178833 2 O s 154 1.084047 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.129368D+00
MO Center= 2.1D-01, 8.5D-02, 2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.385060 7 N s 157 2.704139 6 N py
39 -2.121042 2 O s 12 -1.994682 1 C py
98 -1.796272 4 C px 70 -1.501256 3 N py
186 1.397090 7 N py 188 1.319293 7 N s
82 -1.231012 3 N dxx 25 1.157723 1 C dxy
Vector 180 Occ=0.000000D+00 E= 4.172836D+00
MO Center= -4.6D-01, -8.5D-01, 5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.791875 4 C py 68 3.602561 3 N s
155 3.374029 6 N s 184 -3.353905 7 N s
159 3.243511 6 N s 126 -3.096748 5 O s
97 -3.020260 4 C s 188 -2.508707 7 N s
72 2.167710 3 N s 11 1.807158 1 C px
Vector 181 Occ=0.000000D+00 E= 4.223913D+00
MO Center= 4.7D-01, 1.5D-01, 7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.659403 6 N s 68 3.068323 3 N s
184 2.254674 7 N s 93 -2.085333 4 C s
111 -1.968521 4 C dxx 114 -1.962215 4 C dyy
159 -1.936489 6 N s 101 1.881492 4 C s
156 -1.794918 6 N px 69 1.711195 3 N px
Vector 182 Occ=0.000000D+00 E= 4.313455D+00
MO Center= 4.7D-01, 1.9D-01, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.586121 3 N s 97 -5.338470 4 C s
69 3.777762 3 N px 155 3.405241 6 N s
156 -2.939747 6 N px 99 2.781249 4 C py
10 -2.288272 1 C s 114 -1.980352 4 C dyy
98 -1.793790 4 C px 72 1.716332 3 N s
Vector 183 Occ=0.000000D+00 E= 4.318854D+00
MO Center= -8.9D-01, -5.2D-01, -3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.720195 1 C px 97 2.507904 4 C s
39 2.461077 2 O s 114 2.459689 4 C dyy
70 -2.387164 3 N py 184 -2.323082 7 N s
156 2.053072 6 N px 99 -1.669373 4 C py
68 -1.658843 3 N s 155 -1.465013 6 N s
Vector 184 Occ=0.000000D+00 E= 4.870807D+00
MO Center= 1.3D-01, -4.4D-02, 4.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.283726 3 N dyz 184 -1.138868 7 N s
167 0.934100 6 N dyz 86 -0.894073 3 N dyz
173 -0.803193 6 N dyz 196 0.803040 7 N dyz
11 0.720629 1 C px 194 0.716880 7 N dxz
202 -0.677884 7 N dyz 185 0.587741 7 N px
Vector 185 Occ=0.000000D+00 E= 4.908080D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.146072 6 N dxz 167 -1.042059 6 N dyz
194 0.980589 7 N dxz 184 -0.971246 7 N s
171 -0.868418 6 N dxz 155 -0.843164 6 N s
200 -0.724735 7 N dxz 173 0.707958 6 N dyz
69 -0.640996 3 N px 73 -0.610293 3 N px
Vector 186 Occ=0.000000D+00 E= 4.916311D+00
MO Center= 6.4D-01, -5.5D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.715475 7 N s 6 -3.102983 1 C s
24 -2.512196 1 C dxx 27 -2.038297 1 C dyy
185 -1.948266 7 N px 68 -1.853670 3 N s
181 -1.851207 7 N px 7 -1.647340 1 C px
97 1.640756 4 C s 198 1.637494 7 N dxx
Vector 187 Occ=0.000000D+00 E= 4.952303D+00
MO Center= 6.4D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.541820 7 N dyz 202 -1.194881 7 N dyz
10 -1.055862 1 C s 194 -0.810062 7 N dxz
86 0.627836 3 N dyz 80 -0.612420 3 N dyz
200 0.553839 7 N dxz 28 0.535578 1 C dyz
6 0.521326 1 C s 68 0.514657 3 N s
Vector 188 Occ=0.000000D+00 E= 4.971254D+00
MO Center= 2.0D-01, 8.4D-02, 3.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.896706 1 C s 97 -2.887211 4 C s
155 2.533263 6 N s 184 -2.176380 7 N s
93 1.480631 4 C s 66 -1.285391 3 N py
6 -1.238084 1 C s 95 -1.166294 4 C py
157 -1.171535 6 N py 83 -1.151554 3 N dxy
Vector 189 Occ=0.000000D+00 E= 5.003686D+00
MO Center= 7.3D-02, 2.8D-01, 1.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.811180 1 C s 97 -1.478976 4 C s
167 1.049148 6 N dyz 155 0.968054 6 N s
80 -0.953967 3 N dyz 173 -0.877358 6 N dyz
184 -0.845357 7 N s 78 -0.795642 3 N dxz
84 0.789588 3 N dxz 86 0.766468 3 N dyz
Vector 190 Occ=0.000000D+00 E= 5.036681D+00
MO Center= -7.2D-01, -1.1D-01, -8.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.524365 3 N s 78 -1.494113 3 N dxz
84 1.387295 3 N dxz 184 1.356506 7 N s
10 -1.289330 1 C s 69 1.100767 3 N px
80 0.785389 3 N dyz 86 -0.702208 3 N dyz
70 -0.632679 3 N py 12 -0.590907 1 C py
Vector 191 Occ=0.000000D+00 E= 5.073439D+00
MO Center= 5.9D-01, 4.3D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.568998 3 N s 10 -1.405098 1 C s
165 -1.366114 6 N dxz 171 1.278033 6 N dxz
184 1.107989 7 N s 200 -0.981086 7 N dxz
194 0.961545 7 N dxz 97 -0.898467 4 C s
155 0.723927 6 N s 26 -0.650511 1 C dxz
Vector 192 Occ=0.000000D+00 E= 5.092801D+00
MO Center= 1.2D-01, 3.1D-01, 1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.956766 3 N s 184 3.465446 7 N s
97 -2.468162 4 C s 188 -2.394118 7 N s
157 2.195115 6 N py 159 2.166945 6 N s
10 -1.914817 1 C s 186 1.797596 7 N py
155 -1.645608 6 N s 126 1.521040 5 O s
Vector 193 Occ=0.000000D+00 E= 5.110097D+00
MO Center= -7.0D-01, -1.3D+00, 6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.266126 2 O pz 34 -1.026117 2 O pz
155 -0.994462 6 N s 10 0.881238 1 C s
42 -0.814983 2 O pz 184 -0.724802 7 N s
84 -0.702484 3 N dxz 78 0.698653 3 N dxz
188 -0.674292 7 N s 25 0.590616 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.124591D+00
MO Center= -1.3D-01, 2.3D-01, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.612426 7 N s 10 2.418726 1 C s
215 1.783926 9 H s 155 -1.677386 6 N s
65 1.206042 3 N px 82 -1.090991 3 N dxx
97 1.026667 4 C s 69 1.012398 3 N px
25 0.938130 1 C dxy 99 0.897719 4 C py
Vector 195 Occ=0.000000D+00 E= 5.157153D+00
MO Center= 6.4D-01, 9.2D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.462477 3 N s 170 2.162619 6 N dxy
157 -1.932977 6 N py 155 -1.805440 6 N s
101 -1.736271 4 C s 126 -1.725269 5 O s
14 1.632222 1 C s 39 1.568585 2 O s
98 1.439257 4 C px 93 1.402661 4 C s
Vector 196 Occ=0.000000D+00 E= 5.207030D+00
MO Center= -2.8D-01, 2.1D+00, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.448412 5 O pz 121 -1.170957 5 O pz
129 -0.854150 5 O pz 184 -0.773694 7 N s
68 -0.709815 3 N s 155 0.514378 6 N s
133 0.494208 5 O pz 171 0.481013 6 N dxz
104 -0.465720 4 C pz 84 -0.414501 3 N dxz
Vector 197 Occ=0.000000D+00 E= 5.232212D+00
MO Center= 1.5D-01, 1.3D-01, 2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.759311 7 N s 126 2.011556 5 O s
12 -1.879459 1 C py 68 1.848440 3 N s
170 -1.842277 6 N dxy 185 -1.740920 7 N px
83 -1.712700 3 N dxy 199 -1.541577 7 N dxy
99 -1.530405 4 C py 11 -1.371755 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277173D+00
MO Center= 5.8D-01, -1.0D-01, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.370106 7 N s 155 4.984748 6 N s
186 -2.004831 7 N py 12 1.910864 1 C py
11 1.841111 1 C px 39 1.840100 2 O s
199 1.454864 7 N dxy 97 -1.364226 4 C s
185 1.350466 7 N px 193 -1.214351 7 N dxy
Vector 199 Occ=0.000000D+00 E= 5.288940D+00
MO Center= -3.9D-01, -4.9D-02, -4.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.992240 6 N s 155 3.905723 6 N s
188 3.587672 7 N s 68 3.422812 3 N s
101 3.140632 4 C s 14 -2.666178 1 C s
83 2.674267 3 N dxy 99 2.099354 4 C py
93 -1.940362 4 C s 186 -1.911453 7 N py
Vector 200 Occ=0.000000D+00 E= 5.322344D+00
MO Center= 6.7D-01, 1.7D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.022038 6 N s 184 -2.563664 7 N s
99 1.967973 4 C py 126 -1.444784 5 O s
156 -1.327523 6 N px 186 -1.169207 7 N py
98 -1.085868 4 C px 130 -1.079083 5 O s
170 -1.018370 6 N dxy 164 0.979205 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.395883D+00
MO Center= -3.7D-01, 1.1D+00, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.183027 7 N s 10 2.030209 1 C s
14 1.586855 1 C s 159 1.592713 6 N s
101 -1.339861 4 C s 85 1.166776 3 N dyy
6 -1.138485 1 C s 216 -1.102750 9 H s
24 -1.060881 1 C dxx 123 -1.056155 5 O px
Vector 202 Occ=0.000000D+00 E= 5.596831D+00
MO Center= 7.8D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.686151 7 N s 155 -3.854390 6 N s
159 3.004858 6 N s 188 -2.716149 7 N s
25 2.670093 1 C dxy 180 -1.955702 7 N s
97 -1.832644 4 C s 101 -1.765004 4 C s
225 1.654477 10 H s 203 -1.499854 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.744308D+00
MO Center= 6.9D-03, 2.9D-01, -7.6D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.717565 6 N s 184 -2.714296 7 N s
215 -2.417421 9 H s 72 -2.344611 3 N s
112 2.270717 4 C dxy 225 1.785859 10 H s
65 -1.733564 3 N px 152 -1.709080 6 N px
68 1.575178 3 N s 156 -1.471098 6 N px
Vector 204 Occ=0.000000D+00 E= 5.786870D+00
MO Center= -4.5D-01, -1.1D+00, 6.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.970648 3 N s 12 1.874370 1 C py
97 1.855125 4 C s 69 -1.832020 3 N px
184 -1.807204 7 N s 112 1.707584 4 C dxy
10 1.639699 1 C s 72 -1.520932 3 N s
36 -1.485584 2 O px 215 -1.287915 9 H s
Vector 205 Occ=0.000000D+00 E= 5.798614D+00
MO Center= 3.3D-01, 3.0D-01, 4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.562816 4 C dyy 159 1.425472 6 N s
170 -1.415323 6 N dxy 97 -1.401814 4 C s
156 -1.346699 6 N px 126 -1.317727 5 O s
112 1.204949 4 C dxy 98 -1.196792 4 C px
153 1.194309 6 N py 184 -1.136087 7 N s
Vector 206 Occ=0.000000D+00 E= 5.960204D+00
MO Center= -5.3D-02, -5.0D-01, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.720738 6 N s 27 -2.042974 1 C dyy
7 1.694790 1 C px 112 1.559915 4 C dxy
11 1.432922 1 C px 68 1.428409 3 N s
184 -1.385169 7 N s 114 -1.376190 4 C dyy
170 1.366188 6 N dxy 72 1.340614 3 N s
Vector 207 Occ=0.000000D+00 E= 5.987393D+00
MO Center= -1.2D-01, 3.1D-01, -3.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.822292 3 N s 215 -3.080378 9 H s
225 2.735231 10 H s 82 2.107789 3 N dxx
155 -2.059949 6 N s 159 1.604119 6 N s
170 -1.600781 6 N dxy 156 -1.590184 6 N px
221 -1.435322 9 H px 184 -1.297108 7 N s
Vector 208 Occ=0.000000D+00 E= 6.303229D+00
MO Center= -5.8D-01, -1.4D+00, 8.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.446126 1 C dxy 37 -1.992540 2 O py
8 -1.562680 1 C py 27 1.423170 1 C dyy
54 -1.359956 2 O dxy 93 1.281537 4 C s
7 -1.254852 1 C px 155 -1.224426 6 N s
101 -1.193253 4 C s 33 1.123211 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614290D+00
MO Center= -3.1D-01, 1.7D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.474675 4 C dyy 95 2.852479 4 C py
124 2.360501 5 O py 93 2.043152 4 C s
25 -1.827329 1 C dxy 143 -1.685408 5 O dyy
155 -1.666541 6 N s 112 -1.612831 4 C dxy
126 -1.603804 5 O s 128 1.462803 5 O py
Vector 210 Occ=0.000000D+00 E= 6.842215D+00
MO Center= -4.5D-01, 1.6D+00, -1.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.671922 5 O dxz 142 -0.869516 5 O dxz
49 0.664312 2 O dxz 113 0.421202 4 C dxz
138 0.405103 5 O dyz 55 -0.393017 2 O dxz
51 -0.363680 2 O dyz 134 -0.261318 5 O dxx
139 0.234396 5 O dzz 57 0.219301 2 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863518D+00
MO Center= -8.2D-01, -1.4D+00, 5.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.603600 2 O dxz 55 -0.971011 2 O dxz
136 -0.764253 5 O dxz 51 -0.537371 2 O dyz
142 0.408265 5 O dxz 57 0.337208 2 O dyz
26 0.327676 1 C dxz 52 0.328682 2 O dzz
28 -0.299896 1 C dyz 48 0.285388 2 O dxy
Vector 212 Occ=0.000000D+00 E= 6.910416D+00
MO Center= -3.5D-01, 2.3D+00, -2.2D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.390124 4 C dyy 126 -0.984016 5 O s
134 -0.914438 5 O dxx 112 -0.891422 4 C dxy
95 0.873186 4 C py 139 0.862092 5 O dzz
99 0.672633 4 C py 93 0.662946 4 C s
159 0.651043 6 N s 124 0.647085 5 O py
Vector 213 Occ=0.000000D+00 E= 6.934432D+00
MO Center= -9.0D-01, -2.0D+00, 9.7D-02, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.799823 2 O dyz 57 -1.224199 2 O dyz
49 0.721712 2 O dxz 28 -0.621121 1 C dyz
55 -0.481212 2 O dxz 26 -0.462044 1 C dxz
42 -0.337101 2 O pz 215 0.298101 9 H s
84 0.233155 3 N dxz 50 0.219753 2 O dyy
Vector 214 Occ=0.000000D+00 E= 7.088736D+00
MO Center= -3.6D-01, 2.4D+00, -2.2D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.923502 5 O dyz 144 -1.428708 5 O dyz
115 -1.029787 4 C dyz 129 0.530552 5 O pz
136 -0.353285 5 O dxz 135 -0.336989 5 O dxy
171 0.272388 6 N dxz 142 0.264368 5 O dxz
141 0.258318 5 O dxy 225 0.242501 10 H s
Vector 215 Occ=0.000000D+00 E= 7.175284D+00
MO Center= -9.0D-01, -2.0D+00, 9.6D-02, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.564536 2 O s 40 1.880004 2 O px
27 -1.647299 1 C dyy 205 -1.622908 8 H s
184 1.416400 7 N s 25 1.063843 1 C dxy
47 -1.055166 2 O dxx 6 -1.029872 1 C s
58 -0.950023 2 O dzz 159 -0.907342 6 N s
Vector 216 Occ=0.000000D+00 E= 7.296032D+00
MO Center= -6.8D-01, -3.2D-01, -2.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.255236 5 O s 39 2.961265 2 O s
41 1.539710 2 O py 128 -1.510540 5 O py
159 -1.415012 6 N s 114 -1.369815 4 C dyy
24 -1.300476 1 C dxx 111 -1.278071 4 C dxx
6 -1.127398 1 C s 99 -1.131203 4 C py
Vector 217 Occ=0.000000D+00 E= 7.308350D+00
MO Center= -3.5D-01, 2.4D+00, -2.2D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.620328 4 C dxy 135 -1.788164 5 O dxy
141 1.701139 5 O dxy 127 -0.986778 5 O px
184 -0.864731 7 N s 151 0.678438 6 N s
111 -0.672417 4 C dxx 159 0.599791 6 N s
64 -0.583032 3 N s 169 0.573337 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.365176D+00
MO Center= -6.1D-01, 1.6D-01, -6.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.964605 5 O s 39 5.642184 2 O s
99 2.826363 4 C py 12 2.664639 1 C py
114 2.673403 4 C dyy 128 2.537169 5 O py
184 -1.787044 7 N s 24 -1.526742 1 C dxx
93 1.518446 4 C s 6 -1.443448 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445150D+00
MO Center= -8.9D-01, -1.8D+00, 7.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.235227 7 N s 159 -2.750464 6 N s
126 2.688222 5 O s 101 2.517374 4 C s
41 -2.377725 2 O py 54 -2.263457 2 O dxy
11 -2.208146 1 C px 14 -2.155446 1 C s
184 2.097323 7 N s 48 1.965821 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.784733D+00
MO Center= -2.7D-01, -7.8D-01, 5.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.175324 1 C s 6 5.560133 1 C s
97 3.531241 4 C s 18 -3.075057 1 C dxx
23 -3.075791 1 C dzz 21 -3.041183 1 C dyy
24 -2.953789 1 C dxx 27 -2.933097 1 C dyy
29 -2.889521 1 C dzz 93 1.788503 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874874D+00
MO Center= -1.3D-01, 1.1D+00, -9.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.033863 4 C s 93 5.450439 4 C s
159 -3.593966 6 N s 114 -3.198662 4 C dyy
188 3.104286 7 N s 108 -3.053291 4 C dyy
110 -3.013760 4 C dzz 105 -2.985355 4 C dxx
116 -2.839910 4 C dzz 111 -2.786002 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273327D+01
MO Center= 1.0D+00, -2.0D-01, 2.0D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.210091 7 N s 155 -6.013154 6 N s
188 -5.037069 7 N s 180 4.891357 7 N s
159 4.500053 6 N s 151 -3.866710 6 N s
14 2.721192 1 C s 197 -2.495382 7 N dzz
192 -2.482250 7 N dxx 101 -2.425029 4 C s
Vector 223 Occ=0.000000D+00 E= 1.281233D+01
MO Center= -9.5D-01, 1.6D-01, -1.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.562267 3 N s 64 6.403575 3 N s
81 -3.257535 3 N dzz 79 -3.210195 3 N dyy
76 -3.181730 3 N dxx 82 -3.021784 3 N dxx
85 -2.931227 3 N dyy 87 -2.783546 3 N dzz
72 -2.055133 3 N s 60 -1.873005 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288131D+01
MO Center= 9.9D-01, 3.7D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.218999 6 N s 151 5.179318 6 N s
180 4.610306 7 N s 184 3.902071 7 N s
166 -2.524871 6 N dyy 168 -2.479980 6 N dzz
163 -2.439639 6 N dxx 172 -2.145177 6 N dyy
195 -2.132935 7 N dyy 169 -2.073334 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767293D+01
MO Center= -8.5D-01, -1.5D+00, 5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.149869 2 O s 39 6.121646 2 O s
47 -3.104149 2 O dxx 50 -3.095198 2 O dyy
52 -3.110650 2 O dzz 122 2.875823 5 O s
56 -2.631521 2 O dyy 53 -2.600378 2 O dxx
58 -2.609965 2 O dzz 43 -2.565489 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777592D+01
MO Center= -4.3D-01, 1.8D+00, -1.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.937707 5 O s 122 6.914780 5 O s
39 -3.303642 2 O s 137 -3.116797 5 O dyy
134 -3.095798 5 O dxx 139 -3.102418 5 O dzz
99 -2.997950 4 C py 140 -2.765033 5 O dxx
145 -2.752438 5 O dzz 155 -2.733307 6 N s
Vector 227 Occ=0.000000D+00 E= 3.578631D+01
MO Center= -1.1D-01, 1.2D+00, -9.8D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.445569 4 C s 93 5.108036 4 C s
89 -4.519353 4 C s 159 -4.016632 6 N s
111 -3.359434 4 C dxx 116 -3.359455 4 C dzz
114 -3.266211 4 C dyy 188 3.247441 7 N s
110 -2.847004 4 C dzz 105 -2.755196 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587392D+01
MO Center= -2.8D-01, -8.9D-01, 6.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.787229 1 C s 6 5.276676 1 C s
2 -4.531295 1 C s 97 3.427344 4 C s
29 -3.329609 1 C dzz 27 -3.233275 1 C dyy
24 -3.159679 1 C dxx 23 -2.857580 1 C dzz
18 -2.739790 1 C dxx 21 -2.725782 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024976D+01
MO Center= 7.2D-01, -3.3D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.884390 7 N s 180 4.242623 7 N s
188 -3.680215 7 N s 176 -3.522681 7 N s
68 3.222184 3 N s 155 3.184884 6 N s
151 2.654518 6 N s 201 -2.188628 7 N dyy
147 -2.132289 6 N s 203 -2.126078 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.118274D+01
MO Center= 7.0D-01, 2.6D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.044957 6 N s 184 -7.027578 7 N s
188 5.259055 7 N s 159 -4.766793 6 N s
68 4.164697 3 N s 147 -3.107653 6 N s
151 3.013671 6 N s 180 -2.823307 7 N s
176 2.714591 7 N s 101 2.590234 4 C s
Vector 231 Occ=0.000000D+00 E= 5.131949D+01
MO Center= -3.7D-01, 3.0D-01, -7.6D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.864885 3 N s 155 -4.706344 6 N s
64 4.090003 3 N s 159 4.105928 6 N s
60 -3.789613 3 N s 72 -2.856253 3 N s
82 -2.835796 3 N dxx 85 -2.674444 3 N dyy
151 -2.649168 6 N s 87 -2.486295 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.706947D+01
MO Center= -5.8D-01, 6.8D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.793702 5 O s 122 4.023452 5 O s
39 3.528857 2 O s 118 -3.411623 5 O s
35 3.299534 2 O s 31 -2.686553 2 O s
117 2.135110 5 O s 140 -2.009503 5 O dxx
145 -2.006831 5 O dzz 143 -1.949711 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.742199D+01
MO Center= -7.1D-01, -4.0D-01, -2.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.927445 2 O s 126 -5.781659 5 O s
35 4.022128 2 O s 31 -3.440055 2 O s
184 -3.119912 7 N s 122 -2.995171 5 O s
118 2.699776 5 O s 99 2.673247 4 C py
155 2.571128 6 N s 30 2.141418 2 O s
center of mass
--------------
x = -0.19968223 y = 0.11286041 z = 0.01500410
moments of inertia (a.u.)
------------------
796.488251665411 -68.664709789928 -28.181777896643
-68.664709789928 248.389806701933 61.850093539509
-28.181777896643 61.850093539509 1025.181626570112
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.035730 5.162860 5.162860 -10.361450
1 0 1 0 -1.328078 -2.792803 -2.792803 4.257527
1 0 0 1 0.121414 -0.417693 -0.417693 0.956801
2 2 0 0 -25.486882 -80.483307 -80.483307 135.479731
2 1 1 0 2.358068 -17.454834 -17.454834 37.267736
2 1 0 1 -0.071383 -7.545790 -7.545790 15.020198
2 0 2 0 -32.974143 -221.703854 -221.703854 410.433565
2 0 1 1 0.223365 16.191763 16.191763 -32.160161
2 0 0 2 -30.190402 -17.693005 -17.693005 5.195608
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 15.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.547249 -1.850027 0.130602 0.000294 -0.005082 -0.000779
2 O -1.737095 -4.057667 0.196819 0.003380 0.004025 0.000306
3 N -1.881277 0.312696 -0.308224 0.001528 -0.001565 -0.001192
4 C -0.195127 2.353210 -0.198232 -0.000514 0.000738 -0.000462
5 O -0.666625 4.572504 -0.427653 -0.000842 0.000397 0.000865
6 N 2.042624 1.145808 0.256168 -0.001596 -0.000534 -0.000139
7 N 1.818503 -1.454002 0.452891 -0.002831 0.003287 0.001107
8 H -0.536139 -5.382774 0.545656 -0.001108 -0.002116 0.000160
9 H -3.764602 0.531178 -0.400134 0.000377 0.002091 0.000683
10 H 3.764355 1.939817 0.257890 0.001312 -0.001239 -0.000550
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 13.46 |
----------------------------------------
| WALL | 0.01 | 13.48 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 15 -392.70880409 -5.6D-04 0.00275 0.00084 0.03325 0.11820 1678.0
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.32757 -0.00275
2 Stretch 1 3 1.36458 0.00089
3 Stretch 1 7 1.28073 -0.00209
4 Stretch 2 8 0.96419 0.00085
5 Stretch 3 4 1.40196 -0.00083
6 Stretch 3 9 1.00447 -0.00017
7 Stretch 4 5 1.20673 0.00047
8 Stretch 4 6 1.36686 -0.00020
9 Stretch 6 7 1.38478 -0.00105
10 Stretch 6 10 1.00332 0.00067
11 Bend 1 2 8 109.41558 0.00215
12 Bend 1 3 4 108.03798 0.00032
13 Bend 1 3 9 128.17428 0.00081
14 Bend 1 7 6 103.66662 0.00135
15 Bend 2 1 3 119.81268 0.00022
16 Bend 2 1 7 127.16283 0.00078
17 Bend 3 1 7 113.02366 -0.00100
18 Bend 3 4 5 127.86450 0.00006
19 Bend 3 4 6 101.45842 -0.00085
20 Bend 4 3 9 123.01265 -0.00118
21 Bend 4 6 7 113.79252 0.00018
22 Bend 4 6 10 126.23626 0.00068
23 Bend 5 4 6 130.67318 0.00080
24 Bend 7 6 10 119.58790 -0.00085
25 Torsion 1 3 4 5 -178.09044 0.00022
26 Torsion 1 3 4 6 1.24856 0.00016
27 Torsion 1 7 6 4 -0.22057 0.00034
28 Torsion 1 7 6 10 -173.55223 0.00013
29 Torsion 2 1 3 4 178.13315 -0.00026
30 Torsion 2 1 3 9 8.10550 0.00018
31 Torsion 2 1 7 6 -178.58344 0.00010
32 Torsion 3 1 2 8 -179.25979 0.00021
33 Torsion 3 1 7 6 1.08126 -0.00023
34 Torsion 3 4 6 7 -0.65759 -0.00033
35 Torsion 3 4 6 10 172.15046 -0.00023
36 Torsion 4 3 1 7 -1.55888 0.00003
37 Torsion 5 4 3 9 -7.43367 0.00004
38 Torsion 5 4 6 7 178.65437 -0.00039
39 Torsion 5 4 6 10 -8.53757 -0.00029
40 Torsion 6 4 3 9 171.90534 -0.00002
41 Torsion 7 1 2 8 0.38454 -0.00013
42 Torsion 7 1 3 9 -171.58653 0.00048
Restricting large step in mode 1 eval= 1.9D-05 step=-2.7D+00 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1679.3
Time prior to 1st pass: 1679.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7071787858 -6.96D+02 6.72D-04 1.05D-02 1686.2
d= 0,ls=0.0,diis 2 -392.7086170657 -1.44D-03 9.73D-05 2.79D-04 1693.2
d= 0,ls=0.0,diis 3 -392.7086707338 -5.37D-05 2.97D-05 8.99D-05 1700.0
d= 0,ls=0.0,diis 4 -392.7086790560 -8.32D-06 1.27D-05 1.33D-05 1707.2
d= 0,ls=0.0,diis 5 -392.7086804686 -1.41D-06 3.59D-06 1.78D-06 1715.4
d= 0,ls=0.0,diis 6 -392.7086806393 -1.71D-07 1.41D-06 2.00D-07 1722.5
Total DFT energy = -392.708680639326
One electron energy = -1134.855930569371
Coulomb energy = 489.089665312095
Exchange-Corr. energy = -49.825338304583
Nuclear repulsion energy = 302.882922922533
Numeric. integr. density = 51.999986857092
Total iterative time = 43.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970541D+01
MO Center= -9.3D-01, -2.1D+00, 1.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553996 2 O s 31 0.464389 2 O s
39 0.025378 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960216D+01
MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553998 5 O s 118 0.464462 5 O s
126 0.029550 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482395D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458886 6 N s
155 0.039312 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481930D+01
MO Center= -1.0D+00, 1.6D-01, -1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560311 3 N s 60 0.458899 3 N s
68 0.037801 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479235D+01
MO Center= 9.6D-01, -7.8D-01, 2.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560344 7 N s 176 0.458860 7 N s
184 0.041098 7 N s 188 -0.029032 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069533D+01
MO Center= -3.0D-01, -9.8D-01, 8.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566474 1 C s 2 0.453225 1 C s
10 0.069512 1 C s 6 0.028187 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069108D+01
MO Center= -1.0D-01, 1.2D+00, -1.2D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566508 4 C s 89 0.453283 4 C s
97 0.068698 4 C s 93 0.026732 4 C s
Vector 8 Occ=2.000000D+00 E=-1.264009D+00
MO Center= -4.9D-01, -1.4D+00, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.415210 2 O s 39 0.255352 2 O s
6 0.211868 1 C s 64 0.144531 3 N s
31 -0.141748 2 O s 180 0.137061 7 N s
151 0.118535 6 N s 10 0.096741 1 C s
30 -0.091245 2 O s 2 -0.088747 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209528D+00
MO Center= -8.0D-02, 1.8D-01, 5.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.259405 2 O s 151 -0.238689 6 N s
122 -0.217774 5 O s 93 -0.211131 4 C s
39 0.189498 2 O s 64 -0.171694 3 N s
126 -0.165755 5 O s 180 -0.140967 7 N s
97 -0.095311 4 C s 89 0.089599 4 C s
Vector 10 Occ=2.000000D+00 E=-1.145691D+00
MO Center= -3.7D-02, 1.2D+00, -8.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.401180 5 O s 126 0.269143 5 O s
180 -0.197480 7 N s 151 -0.157855 6 N s
118 -0.138199 5 O s 93 0.119633 4 C s
35 0.118442 2 O s 95 0.113298 4 C py
91 0.095867 4 C py 124 -0.090172 5 O py
Vector 11 Occ=2.000000D+00 E=-1.047110D+00
MO Center= -3.4D-01, 1.2D-01, -3.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419719 3 N s 151 -0.233075 6 N s
68 0.185232 3 N s 180 -0.173410 7 N s
60 -0.144337 3 N s 155 -0.121050 6 N s
184 -0.096242 7 N s 59 -0.092982 3 N s
147 0.081999 6 N s 7 -0.075023 1 C px
Vector 12 Occ=2.000000D+00 E=-9.411021D-01
MO Center= 5.3D-01, 4.2D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.304147 6 N s 180 -0.295667 7 N s
6 -0.216304 1 C s 122 -0.140662 5 O s
155 0.140504 6 N s 93 0.134461 4 C s
184 -0.119203 7 N s 35 0.113149 2 O s
147 -0.102165 6 N s 176 0.099834 7 N s
Vector 13 Occ=2.000000D+00 E=-7.757861D-01
MO Center= -2.3D-01, -4.8D-01, 3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.205153 4 C s 37 0.189734 2 O py
66 -0.155557 3 N py 6 0.147841 1 C s
7 -0.133051 1 C px 152 0.132966 6 N px
33 0.127891 2 O py 41 0.123763 2 O py
151 0.113567 6 N s 225 0.111470 10 H s
Vector 14 Occ=2.000000D+00 E=-7.558762D-01
MO Center= -2.7D-01, -1.1D-01, 7.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.229919 1 C s 180 -0.165591 7 N s
93 0.163919 4 C s 65 0.160927 3 N px
215 -0.147670 9 H s 64 -0.140536 3 N s
152 -0.136666 6 N px 37 0.134372 2 O py
68 -0.115343 3 N s 214 -0.112212 9 H s
Vector 15 Occ=2.000000D+00 E=-6.638993D-01
MO Center= -2.8D-01, -4.3D-01, 3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.194613 1 C py 66 -0.154811 3 N py
182 0.147862 7 N py 93 -0.146855 4 C s
153 -0.145098 6 N py 65 0.128261 3 N px
4 0.126154 1 C py 37 -0.125807 2 O py
126 0.119633 5 O s 215 -0.119065 9 H s
Vector 16 Occ=2.000000D+00 E=-6.355039D-01
MO Center= -1.0D-01, -6.3D-01, 7.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213860 2 O py 153 -0.160639 6 N py
66 0.149743 3 N py 33 0.143783 2 O py
41 0.142253 2 O py 205 -0.131802 8 H s
8 -0.124036 1 C py 93 0.117843 4 C s
94 -0.109258 4 C px 6 -0.107570 1 C s
Vector 17 Occ=2.000000D+00 E=-6.034406D-01
MO Center= -7.5D-02, 1.9D-01, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.178448 6 N px 65 0.168803 3 N px
215 -0.133770 9 H s 9 -0.130867 1 C pz
94 -0.128750 4 C px 225 0.128231 10 H s
96 -0.123456 4 C pz 148 0.120012 6 N px
61 0.112837 3 N px 67 -0.108567 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.886538D-01
MO Center= -5.1D-02, 6.2D-02, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.158754 6 N px 94 -0.146509 4 C px
65 0.143917 3 N px 9 0.137094 1 C pz
67 0.132621 3 N pz 38 0.131910 2 O pz
154 0.115612 6 N pz 42 0.113072 2 O pz
225 0.110999 10 H s 71 0.105278 3 N pz
Vector 19 Occ=2.000000D+00 E=-5.341340D-01
MO Center= -5.2D-01, 4.4D-01, -5.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.249906 5 O s 36 0.244768 2 O px
124 0.235837 5 O py 122 0.194027 5 O s
40 0.189174 2 O px 32 0.166888 2 O px
120 0.166782 5 O py 39 -0.162568 2 O s
95 -0.162256 4 C py 128 0.150111 5 O py
Vector 20 Occ=2.000000D+00 E=-5.161904D-01
MO Center= -4.0D-01, -8.3D-02, 1.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.206228 2 O pz 42 0.181686 2 O pz
36 -0.173979 2 O px 124 0.147118 5 O py
34 0.137498 2 O pz 40 -0.136706 2 O px
96 -0.127153 4 C pz 125 -0.127585 5 O pz
126 0.126767 5 O s 39 0.121218 2 O s
Vector 21 Occ=2.000000D+00 E=-5.079808D-01
MO Center= -4.3D-01, -3.0D-01, -1.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.218665 2 O pz 42 0.191008 2 O pz
36 0.178359 2 O px 39 -0.148932 2 O s
124 -0.149677 5 O py 34 0.146225 2 O pz
40 0.137502 2 O px 96 -0.128750 4 C pz
32 0.121798 2 O px 126 -0.121242 5 O s
Vector 22 Occ=2.000000D+00 E=-4.292856D-01
MO Center= 2.3D-01, 3.9D-01, 5.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.227455 7 N pz 125 0.214621 5 O pz
187 -0.188036 7 N pz 129 0.182225 5 O pz
154 -0.180289 6 N pz 158 -0.152798 6 N pz
38 0.150624 2 O pz 179 -0.147654 7 N pz
121 0.143722 5 O pz 42 0.139135 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.262678D-01
MO Center= 7.5D-01, -2.9D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.254085 7 N px 180 0.247591 7 N s
185 0.213788 7 N px 184 0.210963 7 N s
177 0.178318 7 N px 182 -0.173303 7 N py
186 -0.152703 7 N py 6 -0.139117 1 C s
151 -0.126812 6 N s 123 0.122516 5 O px
Vector 24 Occ=2.000000D+00 E=-3.939250D-01
MO Center= -5.2D-01, 1.0D-01, -8.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323091 3 N pz 71 0.299596 3 N pz
63 0.207920 3 N pz 38 -0.172359 2 O pz
154 -0.172303 6 N pz 42 -0.162057 2 O pz
158 -0.159158 6 N pz 125 -0.135980 5 O pz
129 -0.118273 5 O pz 34 -0.115234 2 O pz
Vector 25 Occ=2.000000D+00 E=-3.564193D-01
MO Center= -1.3D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.363942 5 O px 127 0.331064 5 O px
119 0.247100 5 O px 159 -0.145893 6 N s
184 -0.143624 7 N s 112 0.142592 4 C dxy
66 0.128095 3 N py 182 0.106301 7 N py
153 -0.093266 6 N py 152 0.089620 6 N px
Vector 26 Occ=2.000000D+00 E=-2.914499D-01
MO Center= 3.0D-01, 3.0D-01, 5.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.246042 6 N pz 154 0.236993 6 N pz
183 -0.226441 7 N pz 187 -0.223220 7 N pz
125 -0.215824 5 O pz 129 -0.200207 5 O pz
9 -0.162829 1 C pz 13 -0.154369 1 C pz
150 0.154802 6 N pz 179 -0.149237 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.171936D-02
MO Center= -6.5D-01, -2.3D+00, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.847316 4 C s 207 -1.739490 8 H s
188 1.546896 7 N s 16 -1.492828 1 C py
14 -1.426932 1 C s 72 1.249635 3 N s
217 -0.941871 9 H s 103 -0.606633 4 C py
227 -0.451541 10 H s 73 -0.410116 3 N px
Vector 28 Occ=0.000000D+00 E= 6.567558D-03
MO Center= 2.9D-01, -3.7D-01, 7.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.597374 8 H s 227 -1.490531 10 H s
217 -1.321930 9 H s 16 1.062690 1 C py
188 1.013799 7 N s 160 0.700887 6 N px
161 0.530628 6 N py 226 -0.521499 10 H s
73 -0.478018 3 N px 130 0.442129 5 O s
Vector 29 Occ=0.000000D+00 E= 1.167540D-02
MO Center= 1.7D-01, 4.4D-01, -5.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.155586 9 H s 227 -2.142208 10 H s
188 1.946890 7 N s 14 -1.599058 1 C s
101 1.551713 4 C s 160 1.464496 6 N px
159 -1.445574 6 N s 73 1.411128 3 N px
16 -0.959319 1 C py 102 0.717641 4 C px
Vector 30 Occ=0.000000D+00 E= 4.088833D-02
MO Center= -2.5D-01, -4.3D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.646808 1 C pz 73 1.213066 3 N px
72 1.025563 3 N s 104 0.963234 4 C pz
160 0.720359 6 N px 216 0.702007 9 H s
14 -0.660851 1 C s 75 -0.620127 3 N pz
10 -0.502984 1 C s 226 -0.420523 10 H s
Vector 31 Occ=0.000000D+00 E= 5.163592D-02
MO Center= -1.3D-01, -4.0D-02, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.361581 1 C s 101 4.976378 4 C s
72 -3.291888 3 N s 188 -3.195331 7 N s
97 1.832441 4 C s 10 1.793440 1 C s
227 -1.604253 10 H s 217 -1.588595 9 H s
159 -1.556045 6 N s 130 -1.381702 5 O s
Vector 32 Occ=0.000000D+00 E= 5.990440D-02
MO Center= -1.2D+00, 7.6D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.691411 4 C s 103 -3.612247 4 C py
16 -2.914052 1 C py 159 -2.725510 6 N s
15 -2.462289 1 C px 72 -2.463157 3 N s
43 -2.128382 2 O s 130 2.076157 5 O s
207 -1.903153 8 H s 188 1.465558 7 N s
Vector 33 Occ=0.000000D+00 E= 6.218650D-02
MO Center= 4.3D-01, -2.9D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.903226 7 N s 15 -4.217750 1 C px
159 -2.731109 6 N s 16 2.210986 1 C py
72 -2.169533 3 N s 101 1.692513 4 C s
102 1.620729 4 C px 130 -1.621383 5 O s
217 -1.623196 9 H s 103 1.401652 4 C py
Vector 34 Occ=0.000000D+00 E= 7.031441D-02
MO Center= 2.2D-01, -3.5D-01, 7.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.762434 1 C s 13 -0.660340 1 C pz
191 0.536087 7 N pz 101 0.520294 4 C s
104 -0.416682 4 C pz 72 -0.401668 3 N s
130 -0.375158 5 O s 187 0.366109 7 N pz
16 0.328006 1 C py 103 0.321784 4 C py
Vector 35 Occ=0.000000D+00 E= 8.285490D-02
MO Center= -3.3D-01, 3.5D-01, -9.0D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.959603 1 C pz 104 -1.502276 4 C pz
159 1.122305 6 N s 160 -0.988537 6 N px
191 -0.706347 7 N pz 73 -0.685308 3 N px
188 -0.645714 7 N s 216 -0.555658 9 H s
226 0.516849 10 H s 100 0.496270 4 C pz
Vector 36 Occ=0.000000D+00 E= 9.002246D-02
MO Center= -3.0D-01, 9.1D-01, -2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.988824 4 C pz 14 1.363430 1 C s
17 -1.286719 1 C pz 101 -1.289456 4 C s
159 0.846142 6 N s 162 -0.818253 6 N pz
103 0.763670 4 C py 133 -0.677322 5 O pz
191 0.615980 7 N pz 188 -0.568032 7 N s
Vector 37 Occ=0.000000D+00 E= 9.640332D-02
MO Center= 2.1D-02, -8.3D-01, 3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.006875 7 N s 72 6.727600 3 N s
14 5.167628 1 C s 16 -4.561636 1 C py
159 4.441967 6 N s 207 -3.784439 8 H s
101 -3.682114 4 C s 103 3.443781 4 C py
43 -3.105733 2 O s 102 2.909966 4 C px
Vector 38 Occ=0.000000D+00 E= 1.091541D-01
MO Center= -1.5D-01, 9.4D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.481646 6 N s 14 8.338370 1 C s
101 -7.603341 4 C s 102 -6.506377 4 C px
72 -3.537671 3 N s 217 -3.106981 9 H s
227 3.105575 10 H s 103 2.993856 4 C py
188 -2.628026 7 N s 15 -2.368899 1 C px
Vector 39 Occ=0.000000D+00 E= 1.177338D-01
MO Center= 1.1D-01, -9.4D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.295159 4 C s 14 -17.390289 1 C s
188 12.080238 7 N s 16 -10.645069 1 C py
159 -8.733938 6 N s 103 -7.840591 4 C py
207 -3.232977 8 H s 190 2.765515 7 N py
74 -2.746096 3 N py 161 2.691465 6 N py
Vector 40 Occ=0.000000D+00 E= 1.363393D-01
MO Center= 1.2D-01, 1.6D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 1.366464 3 N pz 97 -1.315277 4 C s
10 -1.036802 1 C s 162 -0.949665 6 N pz
14 -0.808791 1 C s 73 0.779702 3 N px
101 -0.676178 4 C s 72 0.666972 3 N s
68 0.593300 3 N s 191 -0.546532 7 N pz
Vector 41 Occ=0.000000D+00 E= 1.399893D-01
MO Center= -2.5D+00, 2.0D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.671758 6 N s 14 9.621462 1 C s
101 -7.724750 4 C s 16 7.475063 1 C py
188 -6.131127 7 N s 73 -5.663116 3 N px
217 -4.825778 9 H s 72 -4.375046 3 N s
103 3.559099 4 C py 190 -2.897831 7 N py
Vector 42 Occ=0.000000D+00 E= 1.438316D-01
MO Center= 9.6D-01, 3.8D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.983008 7 N s 159 7.378557 6 N s
14 -6.608860 1 C s 161 -5.393477 6 N py
190 -4.148839 7 N py 101 4.106953 4 C s
160 -3.297937 6 N px 72 -2.710825 3 N s
227 2.276375 10 H s 74 -1.876185 3 N py
Vector 43 Occ=0.000000D+00 E= 1.535437D-01
MO Center= 1.8D+00, 5.6D-01, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.329485 7 N s 159 -5.997233 6 N s
160 -4.501286 6 N px 190 3.776323 7 N py
227 3.529826 10 H s 73 -3.345647 3 N px
101 -3.202339 4 C s 161 2.171526 6 N py
97 -1.964641 4 C s 216 -1.715162 9 H s
Vector 44 Occ=0.000000D+00 E= 1.724353D-01
MO Center= -3.5D-01, -1.2D+00, 1.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.663456 4 C s 16 -12.104700 1 C py
14 -9.456162 1 C s 159 -6.291070 6 N s
10 5.308719 1 C s 103 -5.036185 4 C py
188 4.369730 7 N s 207 -4.066150 8 H s
190 3.569949 7 N py 160 -2.544428 6 N px
Vector 45 Occ=0.000000D+00 E= 1.857858D-01
MO Center= 4.0D-01, -5.1D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.424721 4 C s 101 -3.203188 4 C s
188 2.645670 7 N s 15 2.590207 1 C px
189 -2.433072 7 N px 103 2.206407 4 C py
160 2.152081 6 N px 190 2.049884 7 N py
72 1.932925 3 N s 43 1.903943 2 O s
Vector 46 Occ=0.000000D+00 E= 1.986189D-01
MO Center= -1.5D-01, 3.4D-01, 8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.861797 4 C s 72 -4.121995 3 N s
16 -3.688925 1 C py 14 -3.596740 1 C s
97 3.214175 4 C s 159 -2.821357 6 N s
103 -2.476957 4 C py 74 -1.842200 3 N py
75 -1.847770 3 N pz 73 -1.746757 3 N px
Vector 47 Occ=0.000000D+00 E= 2.023906D-01
MO Center= 1.2D-01, 7.1D-03, -8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.014092 4 C s 159 -7.450796 6 N s
72 -6.475267 3 N s 16 -5.758848 1 C py
103 -4.202722 4 C py 14 -4.112278 1 C s
97 3.981277 4 C s 188 2.460659 7 N s
43 -1.868255 2 O s 162 1.830001 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.074698D-01
MO Center= 5.3D-01, -8.4D-01, 4.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.922734 4 C s 191 2.644424 7 N pz
14 -2.592723 1 C s 16 -2.421196 1 C py
162 -1.883117 6 N pz 75 1.079461 3 N pz
103 -1.036158 4 C py 17 -0.886716 1 C pz
74 -0.876082 3 N py 10 -0.737823 1 C s
Vector 49 Occ=0.000000D+00 E= 2.179256D-01
MO Center= 1.4D-01, -1.0D+00, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.492157 1 C s 72 -8.832182 3 N s
16 5.912878 1 C py 188 -4.326662 7 N s
10 3.958871 1 C s 97 3.823714 4 C s
101 -3.197037 4 C s 206 2.956854 8 H s
159 -2.523514 6 N s 43 -1.840319 2 O s
Vector 50 Occ=0.000000D+00 E= 2.297237D-01
MO Center= -5.1D-01, 7.5D-02, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.228313 1 C s 16 5.388167 1 C py
74 5.307940 3 N py 15 -3.875499 1 C px
102 3.484737 4 C px 101 -3.305399 4 C s
190 -3.038257 7 N py 160 2.771075 6 N px
159 -2.327236 6 N s 161 -2.303758 6 N py
Vector 51 Occ=0.000000D+00 E= 2.427909D-01
MO Center= -2.0D-01, -4.2D-01, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.138163 6 N s 101 -11.741388 4 C s
14 9.198609 1 C s 72 -8.657815 3 N s
16 7.650656 1 C py 190 -6.118737 7 N py
188 -4.371281 7 N s 74 4.009994 3 N py
43 -3.751623 2 O s 15 -3.588257 1 C px
Vector 52 Occ=0.000000D+00 E= 2.484167D-01
MO Center= -1.2D-01, -9.6D-01, 9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.273528 1 C s 16 7.809599 1 C py
101 -7.647668 4 C s 188 6.428906 7 N s
161 6.331852 6 N py 10 5.744709 1 C s
159 -5.463682 6 N s 72 -4.932402 3 N s
73 -3.063154 3 N px 15 2.864298 1 C px
Vector 53 Occ=0.000000D+00 E= 2.498246D-01
MO Center= -6.3D-01, -1.2D+00, 9.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.735948 1 C pz 46 -1.982331 2 O pz
191 -1.634418 7 N pz 14 1.397357 1 C s
75 -1.381661 3 N pz 101 -1.373125 4 C s
73 -1.067456 3 N px 159 0.926640 6 N s
72 -0.905660 3 N s 16 0.833505 1 C py
Vector 54 Occ=0.000000D+00 E= 2.698481D-01
MO Center= -8.5D-02, 2.4D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.101365 1 C s 159 6.256572 6 N s
188 -5.899430 7 N s 73 -4.677500 3 N px
216 -4.269017 9 H s 74 3.852820 3 N py
10 3.656384 1 C s 226 -3.583038 10 H s
101 -3.076437 4 C s 97 2.207560 4 C s
Vector 55 Occ=0.000000D+00 E= 2.824939D-01
MO Center= 1.4D-02, 2.5D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.191934 7 N s 14 -9.872359 1 C s
101 8.556274 4 C s 226 -4.594605 10 H s
43 4.116162 2 O s 160 4.118203 6 N px
74 -4.006128 3 N py 73 -3.922435 3 N px
161 3.860645 6 N py 216 -3.597213 9 H s
Vector 56 Occ=0.000000D+00 E= 2.927992D-01
MO Center= -1.4D-02, 5.2D-02, 1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.005988 7 N s 72 -11.213577 3 N s
161 8.982680 6 N py 159 -8.268304 6 N s
216 6.583733 9 H s 73 6.065488 3 N px
101 -5.184225 4 C s 190 4.922632 7 N py
102 -4.645535 4 C px 14 4.485699 1 C s
Vector 57 Occ=0.000000D+00 E= 3.047791D-01
MO Center= -6.3D-01, -4.0D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 14.024092 6 N s 188 -8.193191 7 N s
72 5.577248 3 N s 101 -4.222898 4 C s
160 -3.496474 6 N px 45 -2.803866 2 O py
16 -2.569423 1 C py 206 -2.542649 8 H s
130 -2.237721 5 O s 189 2.119548 7 N px
Vector 58 Occ=0.000000D+00 E= 3.171788D-01
MO Center= 2.9D-01, 3.6D-01, 6.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.065737 7 N s 159 -13.547890 6 N s
190 8.420976 7 N py 101 -6.310855 4 C s
160 -4.831864 6 N px 14 4.803494 1 C s
73 -3.771736 3 N px 226 3.512826 10 H s
103 3.454197 4 C py 206 3.416608 8 H s
Vector 59 Occ=0.000000D+00 E= 3.203921D-01
MO Center= -3.4D-01, 1.7D+00, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.470683 7 N s 159 6.233830 6 N s
104 2.978849 4 C pz 190 -2.486045 7 N py
133 -2.467184 5 O pz 17 -2.330252 1 C pz
14 2.019973 1 C s 101 -1.799037 4 C s
161 -1.609994 6 N py 16 1.561173 1 C py
Vector 60 Occ=0.000000D+00 E= 3.272855D-01
MO Center= -2.1D-01, 1.2D-01, -9.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.533002 3 N s 101 -11.112011 4 C s
14 10.810390 1 C s 73 8.281819 3 N px
160 6.245418 6 N px 103 5.156210 4 C py
188 -5.058860 7 N s 43 -4.620897 2 O s
206 4.629424 8 H s 97 -4.266596 4 C s
Vector 61 Occ=0.000000D+00 E= 3.387972D-01
MO Center= -8.3D-02, 1.6D+00, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.565612 6 N s 188 -17.472931 7 N s
190 -6.482508 7 N py 161 -6.325323 6 N py
14 4.840391 1 C s 101 -4.697887 4 C s
102 -4.408396 4 C px 160 3.682895 6 N px
226 -3.251781 10 H s 131 3.077578 5 O px
Vector 62 Occ=0.000000D+00 E= 3.447228D-01
MO Center= 2.4D-01, 1.5D+00, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 34.237407 6 N s 188 -30.104630 7 N s
14 21.439154 1 C s 101 -21.499653 4 C s
103 10.422565 4 C py 16 9.652882 1 C py
190 -8.483772 7 N py 161 -7.779102 6 N py
97 -6.214805 4 C s 160 -5.714053 6 N px
Vector 63 Occ=0.000000D+00 E= 3.638374D-01
MO Center= 1.2D-01, 4.3D-01, 5.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.570375 6 N s 188 -22.226559 7 N s
101 -19.983777 4 C s 14 17.538727 1 C s
16 14.890687 1 C py 72 -10.411099 3 N s
190 -10.228036 7 N py 161 -8.070242 6 N py
103 7.426059 4 C py 130 6.770917 5 O s
Vector 64 Occ=0.000000D+00 E= 3.755521D-01
MO Center= -2.7D-01, -8.7D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.979494 2 O s 188 -11.575657 7 N s
101 -6.045101 4 C s 160 -6.013152 6 N px
159 5.655466 6 N s 97 -5.502460 4 C s
74 4.103424 3 N py 16 3.674967 1 C py
226 3.543622 10 H s 189 3.514759 7 N px
Vector 65 Occ=0.000000D+00 E= 3.847943D-01
MO Center= -2.2D-01, -6.8D-01, 6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.128071 4 C s 16 -11.038055 1 C py
159 -10.804854 6 N s 188 10.791609 7 N s
14 -8.196189 1 C s 43 -7.319395 2 O s
190 6.790338 7 N py 103 -6.113034 4 C py
10 5.566220 1 C s 160 -5.122725 6 N px
Vector 66 Occ=0.000000D+00 E= 4.020020D-01
MO Center= -5.6D-01, 1.3D+00, -2.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.771956 5 O s 188 -9.260801 7 N s
74 -6.207311 3 N py 161 -4.960419 6 N py
97 -4.519626 4 C s 132 -4.040585 5 O py
159 3.891028 6 N s 45 -2.697434 2 O py
43 -2.651644 2 O s 101 -2.597899 4 C s
Vector 67 Occ=0.000000D+00 E= 4.722403D-01
MO Center= -5.3D-01, -6.3D-02, 7.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.822436 4 C s 159 -6.503180 6 N s
216 5.700980 9 H s 16 -4.662197 1 C py
73 3.908190 3 N px 130 -3.640561 5 O s
14 -3.272617 1 C s 226 3.243980 10 H s
12 -3.190136 1 C py 188 3.117492 7 N s
Vector 68 Occ=0.000000D+00 E= 5.032853D-01
MO Center= 5.3D-02, 4.5D-01, -2.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.987854 6 N s 188 -13.228770 7 N s
97 -11.852240 4 C s 101 -10.803687 4 C s
14 8.179155 1 C s 10 7.203233 1 C s
190 -5.697107 7 N py 130 4.870312 5 O s
16 4.090437 1 C py 226 -4.063761 10 H s
Vector 69 Occ=0.000000D+00 E= 5.214437D-01
MO Center= -2.0D-01, -6.4D-01, 3.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.838943 6 N s 10 5.588941 1 C s
97 -4.888324 4 C s 188 -4.141755 7 N s
206 -3.466616 8 H s 16 -3.063330 1 C py
101 2.417043 4 C s 130 2.425966 5 O s
190 -2.248204 7 N py 43 -2.228866 2 O s
Vector 70 Occ=0.000000D+00 E= 5.511367D-01
MO Center= 1.3D-02, -5.5D-01, 4.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.775422 1 C s 188 -6.030656 7 N s
97 4.449435 4 C s 43 -4.292488 2 O s
6 -3.488914 1 C s 14 3.326777 1 C s
160 3.113609 6 N px 101 2.844866 4 C s
24 -1.912738 1 C dxx 29 -1.872427 1 C dzz
Vector 71 Occ=0.000000D+00 E= 5.596904D-01
MO Center= -2.0D-01, -3.2D-01, -3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.901234 1 C s 97 12.668707 4 C s
72 -6.651586 3 N s 14 5.112775 1 C s
101 5.033850 4 C s 73 -4.968334 3 N px
184 -3.963322 7 N s 6 -3.752877 1 C s
11 3.687673 1 C px 93 -3.050951 4 C s
Vector 72 Occ=0.000000D+00 E= 5.746512D-01
MO Center= -2.7D-01, -1.1D+00, 3.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.824311 3 N s 10 10.295220 1 C s
14 8.027902 1 C s 68 -5.305099 3 N s
16 5.112440 1 C py 206 4.644253 8 H s
97 4.603050 4 C s 12 4.013788 1 C py
74 3.812542 3 N py 216 3.212810 9 H s
Vector 73 Occ=0.000000D+00 E= 6.039131D-01
MO Center= 2.7D-02, 1.2D-01, -3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.937244 3 N s 10 -7.857967 1 C s
14 -7.654686 1 C s 188 6.923662 7 N s
68 5.592180 3 N s 16 -4.752842 1 C py
101 4.323416 4 C s 97 3.590107 4 C s
159 -3.520757 6 N s 190 3.367888 7 N py
Vector 74 Occ=0.000000D+00 E= 6.101510D-01
MO Center= 3.0D-01, -2.4D-01, -2.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.592103 7 N s 72 5.119542 3 N s
99 4.896292 4 C py 68 4.776494 3 N s
130 -4.374429 5 O s 190 3.960429 7 N py
16 -3.677445 1 C py 43 -3.629428 2 O s
159 -3.579513 6 N s 206 3.520757 8 H s
Vector 75 Occ=0.000000D+00 E= 6.232583D-01
MO Center= -2.0D-01, -6.7D-01, 8.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.106883 4 C s 159 -3.123941 6 N s
72 -2.848835 3 N s 188 2.216077 7 N s
101 2.065450 4 C s 10 1.340457 1 C s
99 -1.314685 4 C py 68 -1.265071 3 N s
13 1.237353 1 C pz 39 1.136016 2 O s
Vector 76 Occ=0.000000D+00 E= 6.326608D-01
MO Center= -4.3D-02, -3.1D-01, 3.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.064405 4 C s 159 -10.041971 6 N s
188 9.328775 7 N s 10 -8.626344 1 C s
43 5.608400 2 O s 99 -5.552299 4 C py
160 5.189124 6 N px 155 -4.901893 6 N s
72 -4.358029 3 N s 68 -4.335188 3 N s
Vector 77 Occ=0.000000D+00 E= 6.553067D-01
MO Center= -2.8D-01, 6.6D-01, -9.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.055144 6 N s 216 7.251698 9 H s
72 -6.412319 3 N s 73 5.607463 3 N px
226 -5.364377 10 H s 102 -5.040344 4 C px
101 -4.413500 4 C s 161 4.069719 6 N py
97 -3.693677 4 C s 98 -3.594483 4 C px
Vector 78 Occ=0.000000D+00 E= 6.643291D-01
MO Center= -9.0D-04, -2.1D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.492885 4 C s 11 -6.298629 1 C px
72 -5.798132 3 N s 184 5.270546 7 N s
188 3.420884 7 N s 43 -3.386719 2 O s
93 -3.016803 4 C s 39 -2.696608 2 O s
74 2.474018 3 N py 130 -2.462752 5 O s
Vector 79 Occ=0.000000D+00 E= 6.944886D-01
MO Center= -1.2D-01, -3.4D-01, 2.9D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.833399 6 N s 102 -1.810256 4 C px
98 -1.797829 4 C px 72 -1.765945 3 N s
226 -1.699438 10 H s 74 -1.493532 3 N py
216 1.433092 9 H s 184 -1.260775 7 N s
161 1.194978 6 N py 100 1.140336 4 C pz
Vector 80 Occ=0.000000D+00 E= 7.212804D-01
MO Center= -5.8D-01, 3.7D-01, -9.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.405262 3 N s 155 -5.219961 6 N s
101 -4.865264 4 C s 12 -4.703499 1 C py
73 4.350650 3 N px 159 -4.127656 6 N s
69 3.582392 3 N px 98 3.362376 4 C px
43 -3.116530 2 O s 10 -3.053128 1 C s
Vector 81 Occ=0.000000D+00 E= 7.249342D-01
MO Center= 1.4D-01, 6.3D-01, 2.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.247870 4 C s 14 -2.821072 1 C s
97 2.359293 4 C s 130 -2.217700 5 O s
99 1.776720 4 C py 72 -1.604498 3 N s
16 -1.423298 1 C py 160 -1.174486 6 N px
126 -1.147632 5 O s 98 -1.109509 4 C px
Vector 82 Occ=0.000000D+00 E= 7.317330D-01
MO Center= -1.3D-01, 1.4D-01, -1.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.381035 3 N s 14 5.880355 1 C s
97 5.209107 4 C s 98 -5.014418 4 C px
184 4.715420 7 N s 10 4.059093 1 C s
160 -3.703577 6 N px 12 -3.379439 1 C py
43 -3.326884 2 O s 161 2.883098 6 N py
Vector 83 Occ=0.000000D+00 E= 7.332193D-01
MO Center= -1.2D-01, 4.6D-01, -1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.525102 4 C s 14 10.891370 1 C s
99 -7.745911 4 C py 130 7.543140 5 O s
97 -6.624424 4 C s 16 5.145349 1 C py
126 3.669060 5 O s 103 3.599100 4 C py
132 -3.407400 5 O py 10 -3.208660 1 C s
Vector 84 Occ=0.000000D+00 E= 7.703480D-01
MO Center= 2.0D-01, 5.0D-01, 1.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.038834 6 N s 101 -5.470965 4 C s
155 -5.371131 6 N s 160 -3.044341 6 N px
68 -2.830476 3 N s 188 2.731442 7 N s
72 -2.532621 3 N s 11 -2.506971 1 C px
99 -2.045365 4 C py 14 1.995189 1 C s
Vector 85 Occ=0.000000D+00 E= 7.756294D-01
MO Center= 3.9D-01, 1.9D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.613793 6 N s 155 -5.455090 6 N s
101 -3.422206 4 C s 72 -3.055468 3 N s
68 -2.954055 3 N s 160 -2.750358 6 N px
73 -2.733205 3 N px 11 -2.207487 1 C px
151 1.907485 6 N s 161 -1.915112 6 N py
Vector 86 Occ=0.000000D+00 E= 8.204933D-01
MO Center= 6.1D-01, 1.3D-01, 8.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.041538 4 C s 188 10.487006 7 N s
159 -9.190136 6 N s 68 -7.204328 3 N s
10 6.421933 1 C s 43 -5.898209 2 O s
160 4.888218 6 N px 161 4.883262 6 N py
226 -4.564702 10 H s 156 3.473141 6 N px
Vector 87 Occ=0.000000D+00 E= 8.285161D-01
MO Center= -7.7D-02, 8.7D-02, 3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.273137 3 N s 72 -7.517281 3 N s
184 -6.482980 7 N s 160 -4.991810 6 N px
155 -4.474630 6 N s 73 -4.372834 3 N px
159 3.573415 6 N s 226 3.576584 10 H s
97 -3.267560 4 C s 216 -2.512155 9 H s
Vector 88 Occ=0.000000D+00 E= 8.324178D-01
MO Center= 8.2D-02, -1.5D-01, -2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.042310 3 N s 72 -6.534158 3 N s
10 5.050222 1 C s 184 -4.657174 7 N s
155 -3.953715 6 N s 73 -3.799022 3 N px
14 3.682951 1 C s 160 -2.484653 6 N px
97 2.376146 4 C s 216 -2.356015 9 H s
Vector 89 Occ=0.000000D+00 E= 8.423194D-01
MO Center= 6.8D-01, -5.0D-01, 8.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.148834 7 N s 159 15.722185 6 N s
10 10.251729 1 C s 14 7.707654 1 C s
68 -6.416039 3 N s 101 -6.325880 4 C s
99 3.835892 4 C py 130 -3.588220 5 O s
160 -3.230781 6 N px 126 -2.686064 5 O s
Vector 90 Occ=0.000000D+00 E= 8.548029D-01
MO Center= 6.5D-02, -1.5D-01, 2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.466196 3 N s 10 5.212608 1 C s
184 -4.652722 7 N s 12 3.387799 1 C py
101 3.380588 4 C s 14 -3.274584 1 C s
188 3.151123 7 N s 73 -2.472275 3 N px
97 2.209830 4 C s 70 2.120387 3 N py
Vector 91 Occ=0.000000D+00 E= 8.562014D-01
MO Center= 1.0D-02, -5.6D-01, -5.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.073032 7 N s 159 14.616466 6 N s
101 -9.652022 4 C s 14 8.655426 1 C s
68 7.819747 3 N s 184 5.571771 7 N s
97 -5.003311 4 C s 155 -4.557461 6 N s
190 -3.707478 7 N py 16 3.687683 1 C py
Vector 92 Occ=0.000000D+00 E= 8.707930D-01
MO Center= -2.2D-01, -8.8D-01, 9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.020412 4 C s 159 -3.474927 6 N s
188 3.476924 7 N s 14 -3.258439 1 C s
155 3.266438 6 N s 16 -2.602521 1 C py
11 -2.554485 1 C px 97 -1.967136 4 C s
190 1.890483 7 N py 226 1.893625 10 H s
Vector 93 Occ=0.000000D+00 E= 9.236674D-01
MO Center= 1.8D-01, -4.6D-01, 9.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.411857 6 N s 159 -9.465157 6 N s
101 8.907784 4 C s 16 -7.429589 1 C py
14 -7.180807 1 C s 43 -7.111762 2 O s
184 -6.438519 7 N s 188 5.505896 7 N s
97 -5.115246 4 C s 72 4.369146 3 N s
Vector 94 Occ=0.000000D+00 E= 9.490135D-01
MO Center= -6.5D-02, -2.4D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.075004 7 N s 10 -7.088411 1 C s
11 -5.570829 1 C px 68 5.114920 3 N s
12 -4.754010 1 C py 43 -4.671926 2 O s
155 -4.331180 6 N s 185 -3.213324 7 N px
72 3.031950 3 N s 97 -2.971635 4 C s
Vector 95 Occ=0.000000D+00 E= 9.567689D-01
MO Center= -2.6D-02, -1.1D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.704074 7 N s 155 -6.574949 6 N s
188 -6.052057 7 N s 159 4.733809 6 N s
11 -4.255226 1 C px 43 -3.881964 2 O s
10 -3.481798 1 C s 130 3.484311 5 O s
12 -3.278234 1 C py 161 -2.861394 6 N py
Vector 96 Occ=0.000000D+00 E= 9.691817D-01
MO Center= 6.6D-01, -2.0D-01, 1.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.482243 6 N s 188 -17.432607 7 N s
155 -9.749377 6 N s 10 7.660949 1 C s
14 7.450639 1 C s 99 -7.235530 4 C py
101 -7.065938 4 C s 190 -6.684250 7 N py
68 -6.193742 3 N s 130 5.909045 5 O s
Vector 97 Occ=0.000000D+00 E= 1.009355D+00
MO Center= -3.3D-01, -5.7D-01, 9.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.258519 7 N s 10 6.691570 1 C s
69 -5.245576 3 N px 97 4.219798 4 C s
99 -3.815274 4 C py 11 3.407387 1 C px
68 -3.362974 3 N s 39 -3.217194 2 O s
155 -3.036109 6 N s 215 -2.311033 9 H s
Vector 98 Occ=0.000000D+00 E= 1.033934D+00
MO Center= -6.2D-02, 8.1D-02, 4.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.295324 4 C s 68 3.008337 3 N s
159 2.204149 6 N s 188 -2.138908 7 N s
101 -2.111504 4 C s 10 -2.076464 1 C s
99 1.771347 4 C py 155 1.520841 6 N s
14 1.298534 1 C s 71 1.286505 3 N pz
Vector 99 Occ=0.000000D+00 E= 1.062514D+00
MO Center= 2.2D-02, 7.3D-02, 3.5D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.802094 2 O s 39 4.452823 2 O s
101 4.346816 4 C s 126 4.231980 5 O s
99 -3.895677 4 C py 97 3.789987 4 C s
16 -2.843976 1 C py 93 -2.830993 4 C s
156 -2.707936 6 N px 155 -2.602675 6 N s
Vector 100 Occ=0.000000D+00 E= 1.072398D+00
MO Center= -1.4D-01, 2.3D-01, 2.7D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.146303 2 O s 130 5.570461 5 O s
99 -5.040752 4 C py 188 -3.961394 7 N s
128 -2.724018 5 O py 12 2.683714 1 C py
126 2.665923 5 O s 16 2.634753 1 C py
160 2.393593 6 N px 69 -2.256817 3 N px
Vector 101 Occ=0.000000D+00 E= 1.092266D+00
MO Center= -4.6D-01, 1.5D-01, -1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.504784 7 N s 188 5.744493 7 N s
101 5.572894 4 C s 159 -5.363031 6 N s
97 4.976352 4 C s 99 -4.430177 4 C py
11 -4.177742 1 C px 43 -3.856765 2 O s
68 -3.864851 3 N s 14 -3.819119 1 C s
Vector 102 Occ=0.000000D+00 E= 1.100976D+00
MO Center= -5.9D-01, -6.2D-01, -4.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.348838 7 N s 184 5.790488 7 N s
159 -5.740123 6 N s 101 5.510803 4 C s
14 -4.180629 1 C s 43 -4.021849 2 O s
11 -3.872807 1 C px 16 -3.865113 1 C py
156 3.598429 6 N px 68 -3.293159 3 N s
Vector 103 Occ=0.000000D+00 E= 1.113454D+00
MO Center= -5.1D-01, -4.2D-01, -5.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.590361 7 N s 10 -6.862905 1 C s
101 -5.607471 4 C s 14 4.632054 1 C s
97 4.463287 4 C s 69 4.142095 3 N px
16 3.990265 1 C py 188 -3.075193 7 N s
103 2.955385 4 C py 185 -2.647422 7 N px
Vector 104 Occ=0.000000D+00 E= 1.151594D+00
MO Center= -7.3D-01, -1.1D+00, 1.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.348063 1 C s 68 -1.854478 3 N s
42 -1.785706 2 O pz 71 -1.602242 3 N pz
72 -1.543322 3 N s 184 -1.362326 7 N s
17 -1.239959 1 C pz 46 1.131095 2 O pz
115 -1.038863 4 C dyz 39 -0.867885 2 O s
Vector 105 Occ=0.000000D+00 E= 1.181803D+00
MO Center= -4.4D-01, 8.2D-01, -9.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.358040 2 O s 184 -6.523576 7 N s
11 4.506806 1 C px 126 4.021523 5 O s
130 -3.793570 5 O s 12 3.611505 1 C py
14 2.316365 1 C s 226 -2.003622 10 H s
155 1.988963 6 N s 97 1.917706 4 C s
Vector 106 Occ=0.000000D+00 E= 1.196800D+00
MO Center= -3.5D-01, -2.2D-02, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.063305 4 C s 68 -11.773671 3 N s
155 -7.757813 6 N s 184 6.958112 7 N s
11 -6.055593 1 C px 72 -4.921778 3 N s
99 -4.687043 4 C py 69 -4.468891 3 N px
156 4.109388 6 N px 12 3.141490 1 C py
Vector 107 Occ=0.000000D+00 E= 1.217148D+00
MO Center= 4.1D-02, 2.6D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.149850 1 C s 184 -5.169316 7 N s
157 -3.123630 6 N py 99 2.669472 4 C py
6 -2.488738 1 C s 155 2.422917 6 N s
188 -2.421671 7 N s 29 -2.175594 1 C dzz
97 -1.984612 4 C s 11 1.775534 1 C px
Vector 108 Occ=0.000000D+00 E= 1.226453D+00
MO Center= -3.1D-01, 1.6D+00, -8.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.269290 4 C s 68 -5.547604 3 N s
10 3.778220 1 C s 72 -2.674258 3 N s
155 -2.605972 6 N s 11 -2.107761 1 C px
14 2.087151 1 C s 12 1.974538 1 C py
156 1.984326 6 N px 129 -1.812644 5 O pz
Vector 109 Occ=0.000000D+00 E= 1.246769D+00
MO Center= 3.0D-02, 1.3D+00, -9.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.956504 1 C s 188 -4.619955 7 N s
14 3.565993 1 C s 68 -3.481474 3 N s
159 3.269586 6 N s 39 -3.057335 2 O s
126 2.982999 5 O s 101 -2.900596 4 C s
184 2.781267 7 N s 70 2.579720 3 N py
Vector 110 Occ=0.000000D+00 E= 1.259188D+00
MO Center= -2.7D-02, 7.8D-01, -5.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.379874 1 C s 72 -2.837655 3 N s
97 2.419651 4 C s 101 2.384258 4 C s
157 -2.180877 6 N py 155 -2.119153 6 N s
127 -1.758987 5 O px 11 -1.637308 1 C px
98 1.611687 4 C px 6 -1.437189 1 C s
Vector 111 Occ=0.000000D+00 E= 1.299271D+00
MO Center= -6.6D-01, 2.2D-03, -1.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.988009 4 C s 159 -8.839601 6 N s
39 7.740827 2 O s 188 7.643601 7 N s
126 -7.044904 5 O s 10 -6.099348 1 C s
70 -5.979860 3 N py 11 5.009134 1 C px
98 -4.609492 4 C px 12 4.531356 1 C py
Vector 112 Occ=0.000000D+00 E= 1.323379D+00
MO Center= -9.9D-02, -2.5D-01, -7.4D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 11.813325 1 C py 39 10.321227 2 O s
97 -7.576461 4 C s 10 6.732002 1 C s
68 -6.153768 3 N s 126 -5.540280 5 O s
70 4.098672 3 N py 99 3.841453 4 C py
69 -3.599309 3 N px 93 3.563002 4 C s
Vector 113 Occ=0.000000D+00 E= 1.344445D+00
MO Center= 3.3D-01, 1.3D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.445035 1 C s 184 10.209071 7 N s
159 8.039945 6 N s 157 7.141680 6 N py
188 -5.628720 7 N s 97 -5.560496 4 C s
126 5.570337 5 O s 99 -5.276619 4 C py
155 -5.284313 6 N s 68 -4.584590 3 N s
Vector 114 Occ=0.000000D+00 E= 1.370267D+00
MO Center= 2.7D-01, 1.6D-01, 8.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.415988 4 C s 184 -5.134141 7 N s
157 -4.232197 6 N py 159 -4.076379 6 N s
98 3.822169 4 C px 12 2.646851 1 C py
69 -2.320063 3 N px 70 2.092650 3 N py
186 -2.037277 7 N py 216 -1.951631 9 H s
Vector 115 Occ=0.000000D+00 E= 1.413890D+00
MO Center= -2.3D-01, -1.5D+00, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.806706 1 C s 39 5.757997 2 O s
97 5.098866 4 C s 6 -4.754710 1 C s
101 4.188632 4 C s 11 3.874150 1 C px
27 -3.816316 1 C dyy 24 -3.173823 1 C dxx
184 -3.143993 7 N s 29 -3.111121 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.424608D+00
MO Center= -6.2D-01, -8.6D-02, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 6.578200 4 C py 126 -5.355847 5 O s
68 4.983071 3 N s 10 4.857651 1 C s
130 -3.664703 5 O s 72 3.239842 3 N s
155 3.176739 6 N s 216 -2.990400 9 H s
43 -2.853853 2 O s 39 -2.744886 2 O s
Vector 117 Occ=0.000000D+00 E= 1.435445D+00
MO Center= -1.6D-02, 6.5D-01, -1.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.353603 4 C py 97 8.089323 4 C s
126 -7.371249 5 O s 10 7.124849 1 C s
155 5.569153 6 N s 130 -4.710876 5 O s
69 4.279090 3 N px 184 -4.285690 7 N s
226 -3.943279 10 H s 216 3.557823 9 H s
Vector 118 Occ=0.000000D+00 E= 1.458652D+00
MO Center= -1.9D-01, 1.7D-01, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.337021 1 C s 99 4.658129 4 C py
68 4.438483 3 N s 126 -3.276011 5 O s
6 -3.193057 1 C s 188 -2.981748 7 N s
27 -2.545149 1 C dyy 98 2.494016 4 C px
29 -2.402796 1 C dzz 72 2.344331 3 N s
Vector 119 Occ=0.000000D+00 E= 1.511506D+00
MO Center= -3.2D-01, 1.4D-01, -7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.155280 5 O s 99 -9.059790 4 C py
155 -8.944277 6 N s 184 8.249409 7 N s
159 -7.431850 6 N s 10 -4.161974 1 C s
98 3.870947 4 C px 188 3.635477 7 N s
156 3.599863 6 N px 11 -3.160643 1 C px
Vector 120 Occ=0.000000D+00 E= 1.526264D+00
MO Center= 1.1D-01, 1.2D-01, 6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.785235 4 C s 93 -4.335365 4 C s
101 4.099329 4 C s 156 -4.017321 6 N px
72 -3.905018 3 N s 114 -3.605563 4 C dyy
111 -3.349877 4 C dxx 116 -3.074828 4 C dzz
98 -2.974952 4 C px 157 2.987444 6 N py
Vector 121 Occ=0.000000D+00 E= 1.557147D+00
MO Center= -1.9D-01, 7.0D-01, -2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.182316 4 C s 159 -7.020461 6 N s
126 6.977595 5 O s 101 5.495536 4 C s
188 5.301049 7 N s 70 5.226364 3 N py
93 -4.812504 4 C s 72 -4.683446 3 N s
11 -4.633130 1 C px 39 -4.140242 2 O s
Vector 122 Occ=0.000000D+00 E= 1.577855D+00
MO Center= -1.9D-01, -5.5D-01, -2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.574505 4 C s 10 11.351889 1 C s
68 -11.288535 3 N s 72 -8.954550 3 N s
99 -8.369232 4 C py 69 -7.020975 3 N px
14 5.620361 1 C s 155 -5.124293 6 N s
156 4.688570 6 N px 24 -3.629764 1 C dxx
Vector 123 Occ=0.000000D+00 E= 1.583375D+00
MO Center= -2.2D-02, 4.3D-01, -5.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.006186 4 C s 159 -6.436469 6 N s
188 5.668319 7 N s 126 5.528320 5 O s
99 -5.134035 4 C py 70 4.619603 3 N py
155 -4.552609 6 N s 101 4.448580 4 C s
156 4.461489 6 N px 98 3.841246 4 C px
Vector 124 Occ=0.000000D+00 E= 1.592484D+00
MO Center= 9.0D-02, -3.7D-01, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.992291 1 C s 14 3.506452 1 C s
101 -2.913025 4 C s 24 -2.173012 1 C dxx
159 2.159522 6 N s 188 -2.154775 7 N s
126 -2.078268 5 O s 97 -1.877611 4 C s
93 1.750010 4 C s 157 -1.620035 6 N py
Vector 125 Occ=0.000000D+00 E= 1.608306D+00
MO Center= -1.1D-02, 3.3D-01, -8.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.437582 4 C s 99 -7.029610 4 C py
155 -6.432227 6 N s 156 6.462382 6 N px
160 4.746944 6 N px 126 4.693235 5 O s
226 -4.563293 10 H s 68 -4.204960 3 N s
69 -4.167592 3 N px 225 -4.113377 10 H s
Vector 126 Occ=0.000000D+00 E= 1.641721D+00
MO Center= 8.2D-02, 5.4D-03, 2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.317744 3 N s 155 -6.397900 6 N s
184 -5.631614 7 N s 69 4.753762 3 N px
156 3.839569 6 N px 11 3.524423 1 C px
126 -3.242641 5 O s 215 3.120703 9 H s
64 -2.784983 3 N s 98 2.739190 4 C px
Vector 127 Occ=0.000000D+00 E= 1.719278D+00
MO Center= 5.9D-01, 9.9D-02, 9.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.526454 7 N dyz 68 1.506761 3 N s
173 1.453716 6 N dyz 97 -1.413662 4 C s
171 1.347415 6 N dxz 70 -1.339385 3 N py
155 1.305078 6 N s 187 1.246406 7 N pz
101 -1.201732 4 C s 126 -1.193875 5 O s
Vector 128 Occ=0.000000D+00 E= 1.743216D+00
MO Center= -1.5D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.704686 3 N s 12 -6.268562 1 C py
69 5.142052 3 N px 184 4.196010 7 N s
39 -4.142327 2 O s 10 -3.960759 1 C s
72 3.305187 3 N s 156 -3.319915 6 N px
155 3.161263 6 N s 215 2.690177 9 H s
Vector 129 Occ=0.000000D+00 E= 1.826285D+00
MO Center= 1.6D-01, 2.4D-01, 2.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.559913 3 N s 97 -8.122846 4 C s
10 -5.149113 1 C s 159 4.283406 6 N s
155 3.280045 6 N s 70 -3.056530 3 N py
184 3.037249 7 N s 98 -2.970098 4 C px
69 2.608695 3 N px 188 -2.598273 7 N s
Vector 130 Occ=0.000000D+00 E= 1.850910D+00
MO Center= -4.8D-01, -2.0D-01, -1.3D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.211707 4 C dxz 55 1.197377 2 O dxz
68 -1.165051 3 N s 142 1.027180 5 O dxz
159 1.014967 6 N s 101 -1.000021 4 C s
14 0.893481 1 C s 26 -0.867966 1 C dxz
70 -0.840978 3 N py 99 -0.780274 4 C py
Vector 131 Occ=0.000000D+00 E= 1.882129D+00
MO Center= 3.7D-02, 2.7D-02, 4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.908172 7 N s 10 -9.141844 1 C s
14 -5.725420 1 C s 68 5.233935 3 N s
11 -5.143141 1 C px 101 5.090661 4 C s
69 4.841303 3 N px 185 -4.106798 7 N px
12 -3.888898 1 C py 72 3.598326 3 N s
Vector 132 Occ=0.000000D+00 E= 1.934619D+00
MO Center= 1.9D-01, -4.1D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.016558 7 N s 155 -8.175936 6 N s
68 -6.277663 3 N s 186 5.543777 7 N py
97 5.173337 4 C s 157 4.947316 6 N py
99 -4.612478 4 C py 10 -3.676832 1 C s
180 -3.474942 7 N s 14 3.401564 1 C s
Vector 133 Occ=0.000000D+00 E= 1.956570D+00
MO Center= -1.0D-01, 1.0D-01, 2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.070342 3 N s 184 4.861332 7 N s
12 -3.069192 1 C py 155 2.969190 6 N s
87 -2.786335 3 N dzz 72 -2.709648 3 N s
215 -2.253332 9 H s 64 -2.176695 3 N s
27 -2.088503 1 C dyy 24 -2.018680 1 C dxx
Vector 134 Occ=0.000000D+00 E= 2.008723D+00
MO Center= 1.7D-01, 1.6D-02, 6.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.985521 6 N s 184 -11.278622 7 N s
11 5.328262 1 C px 185 4.385372 7 N px
68 3.945916 3 N s 98 -2.966441 4 C px
156 -2.959590 6 N px 101 2.531451 4 C s
97 -2.402899 4 C s 10 2.284254 1 C s
Vector 135 Occ=0.000000D+00 E= 2.021292D+00
MO Center= -4.6D-02, -2.5D-02, 5.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.688670 6 N s 159 -6.100126 6 N s
184 -5.752430 7 N s 68 -4.096038 3 N s
188 3.258072 7 N s 101 2.969412 4 C s
72 2.411059 3 N s 14 -2.212688 1 C s
10 2.006120 1 C s 225 -1.869136 10 H s
Vector 136 Occ=0.000000D+00 E= 2.028391D+00
MO Center= 4.7D-01, 6.1D-02, 8.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.998736 6 N s 159 -12.442329 6 N s
188 7.737316 7 N s 68 -5.211167 3 N s
101 5.040407 4 C s 72 3.656077 3 N s
225 -3.591008 10 H s 161 3.478662 6 N py
14 -3.435193 1 C s 190 2.811216 7 N py
Vector 137 Occ=0.000000D+00 E= 2.050780D+00
MO Center= -5.6D-01, -1.1D+00, 6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.186554 1 C dyz 57 1.695836 2 O dyz
26 1.505560 1 C dxz 84 -1.300616 3 N dxz
157 1.234898 6 N py 115 -1.018293 4 C dyz
42 0.932340 2 O pz 186 0.901170 7 N py
99 -0.881759 4 C py 160 0.871808 6 N px
Vector 138 Occ=0.000000D+00 E= 2.109311D+00
MO Center= 2.1D-01, -3.0D-01, 5.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.738957 3 N s 10 -4.925184 1 C s
99 3.336003 4 C py 157 -3.222130 6 N py
186 -2.897332 7 N py 184 2.752091 7 N s
185 -2.724761 7 N px 201 -2.582170 7 N dyy
159 -2.485933 6 N s 188 2.473978 7 N s
Vector 139 Occ=0.000000D+00 E= 2.151217D+00
MO Center= -2.6D-02, -3.9D-02, 2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.448460 9 H s 159 5.658174 6 N s
188 -5.530633 7 N s 39 -5.431611 2 O s
72 5.302149 3 N s 225 4.512883 10 H s
114 4.234149 4 C dyy 82 -3.729874 3 N dxx
184 3.700159 7 N s 126 -3.533513 5 O s
Vector 140 Occ=0.000000D+00 E= 2.171086D+00
MO Center= -2.1D-01, -4.5D-01, -8.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.676701 2 O s 184 5.115488 7 N s
205 -4.328014 8 H s 114 4.275526 4 C dyy
68 3.562459 3 N s 225 3.301530 10 H s
40 3.193434 2 O px 25 -2.871995 1 C dxy
27 -2.883450 1 C dyy 10 -2.697396 1 C s
Vector 141 Occ=0.000000D+00 E= 2.209047D+00
MO Center= 2.2D-01, -8.1D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.133832 7 N s 188 -8.501375 7 N s
155 -6.568564 6 N s 159 4.463703 6 N s
68 -4.021139 3 N s 25 3.836186 1 C dxy
180 -3.726216 7 N s 14 3.637047 1 C s
203 -3.104807 7 N dzz 198 -2.994078 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.233920D+00
MO Center= -1.5D-01, 1.4D+00, -3.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.048907 4 C dyz 184 -2.286599 7 N s
144 1.978841 5 O dyz 159 -1.945737 6 N s
225 -1.637350 10 H s 188 1.572184 7 N s
155 1.501299 6 N s 12 1.403923 1 C py
114 -1.281896 4 C dyy 129 -1.234301 5 O pz
Vector 143 Occ=0.000000D+00 E= 2.243247D+00
MO Center= 2.9D-01, -1.6D-01, 9.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.017622 7 N s 184 -4.268769 7 N s
215 3.282728 9 H s 14 -2.839370 1 C s
12 -2.803213 1 C py 43 -2.752760 2 O s
225 2.527690 10 H s 155 -2.504115 6 N s
130 -2.395743 5 O s 114 2.147318 4 C dyy
Vector 144 Occ=0.000000D+00 E= 2.373796D+00
MO Center= 2.6D-02, 3.1D-01, -1.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.941863 6 N s 215 4.908212 9 H s
225 -4.898727 10 H s 72 -4.209449 3 N s
82 -3.893422 3 N dxx 188 -3.583371 7 N s
169 3.513315 6 N dxx 112 3.492460 4 C dxy
155 -3.128225 6 N s 64 -3.016698 3 N s
Vector 145 Occ=0.000000D+00 E= 2.391698D+00
MO Center= -3.1D-01, -8.0D-01, 6.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.636242 6 N s 155 -5.792533 6 N s
39 -5.554490 2 O s 205 5.479874 8 H s
188 -4.974296 7 N s 10 2.918053 1 C s
68 -2.798780 3 N s 70 2.712391 3 N py
101 -2.523615 4 C s 99 -2.332566 4 C py
Vector 146 Occ=0.000000D+00 E= 2.540422D+00
MO Center= -2.6D-01, -1.0D+00, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.741876 2 O s 12 4.197001 1 C py
225 -3.627827 10 H s 41 3.504858 2 O py
11 2.675895 1 C px 27 -2.537002 1 C dyy
156 2.528438 6 N px 6 -2.478317 1 C s
40 2.394889 2 O px 157 2.386454 6 N py
Vector 147 Occ=0.000000D+00 E= 2.600544D+00
MO Center= -4.4D-01, -1.2D+00, 7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.404728 2 O s 25 -4.129597 1 C dxy
12 3.141937 1 C py 205 -2.223218 8 H s
24 -2.102535 1 C dxx 14 2.087692 1 C s
41 2.076514 2 O py 184 2.060573 7 N s
68 -1.879475 3 N s 6 -1.777366 1 C s
Vector 148 Occ=0.000000D+00 E= 2.666800D+00
MO Center= 4.5D-02, 1.3D+00, -7.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.104490 4 C dxy 159 -3.697754 6 N s
25 3.078985 1 C dxy 188 2.997408 7 N s
126 2.705031 5 O s 14 -2.416411 1 C s
101 2.374664 4 C s 155 2.237176 6 N s
39 -2.033853 2 O s 172 -1.892633 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.712160D+00
MO Center= -2.5D-01, 1.9D+00, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.862572 5 O s 99 -7.366687 4 C py
128 -6.158736 5 O py 39 -6.000067 2 O s
184 5.027694 7 N s 93 -4.551035 4 C s
12 -4.504232 1 C py 155 -4.480640 6 N s
114 -4.100055 4 C dyy 97 -3.291006 4 C s
Vector 150 Occ=0.000000D+00 E= 2.807357D+00
MO Center= -6.3D-01, -1.9D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.468636 4 C s 68 -4.372068 3 N s
14 -4.332933 1 C s 16 -4.223283 1 C py
43 -3.543736 2 O s 39 3.224053 2 O s
188 2.878174 7 N s 10 2.756170 1 C s
72 2.491839 3 N s 126 2.288500 5 O s
Vector 151 Occ=0.000000D+00 E= 2.892047D+00
MO Center= -2.6D-01, -6.2D-01, 5.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.705489 1 C pz 5 -1.196104 1 C pz
73 -0.988206 3 N px 160 -0.981406 6 N px
69 -0.798422 3 N px 216 -0.774965 9 H s
226 0.767596 10 H s 215 -0.746404 9 H s
10 0.706591 1 C s 96 0.705096 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.918151D+00
MO Center= -1.8D-01, 8.0D-01, -7.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.723058 4 C pz 92 -1.176875 4 C pz
39 1.101798 2 O s 100 -0.866542 4 C pz
9 -0.736688 1 C pz 73 -0.706451 3 N px
144 0.625021 5 O dyz 160 -0.592214 6 N px
216 -0.575002 9 H s 159 0.565264 6 N s
Vector 153 Occ=0.000000D+00 E= 3.063179D+00
MO Center= -8.8D-02, 4.9D-01, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.581071 7 N s 69 4.365466 3 N px
215 4.383869 9 H s 225 -4.333198 10 H s
159 -4.105807 6 N s 156 3.726648 6 N px
188 2.676428 7 N s 101 2.375123 4 C s
11 -2.268605 1 C px 72 2.279068 3 N s
Vector 154 Occ=0.000000D+00 E= 3.196331D+00
MO Center= -5.6D-01, 6.5D-01, -8.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.425569 5 O s 39 5.025537 2 O s
43 -3.196945 2 O s 143 -2.191706 5 O dyy
99 -2.085881 4 C py 140 -2.068020 5 O dxx
145 -2.037410 5 O dzz 130 -1.971179 5 O s
184 -1.931306 7 N s 155 -1.673146 6 N s
Vector 155 Occ=0.000000D+00 E= 3.220990D+00
MO Center= -3.6D-01, -6.9D-02, -1.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -4.960698 5 O s 39 4.674905 2 O s
72 -3.119373 3 N s 69 -3.009400 3 N px
114 2.968100 4 C dyy 12 2.879915 1 C py
156 2.484021 6 N px 159 -2.490663 6 N s
225 -2.274796 10 H s 215 -2.031981 9 H s
Vector 156 Occ=0.000000D+00 E= 3.241240D+00
MO Center= -3.9D-01, 2.2D-01, -2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.522554 5 O s 39 -5.725750 2 O s
184 4.186699 7 N s 99 -3.933972 4 C py
155 -3.267208 6 N s 72 -2.129279 3 N s
14 2.049453 1 C s 43 2.048023 2 O s
157 2.002932 6 N py 68 -1.984870 3 N s
Vector 157 Occ=0.000000D+00 E= 3.272680D+00
MO Center= -1.2D-01, -2.0D-01, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.792630 5 O s 184 4.267055 7 N s
39 -3.686812 2 O s 99 -3.542417 4 C py
155 -3.106993 6 N s 68 -2.267853 3 N s
156 2.273796 6 N px 225 -2.131290 10 H s
157 2.032049 6 N py 11 -1.941913 1 C px
Vector 158 Occ=0.000000D+00 E= 3.295597D+00
MO Center= -2.3D-01, 2.3D-01, -3.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.836636 2 O s 69 2.222055 3 N px
184 -1.881329 7 N s 99 1.715079 4 C py
72 1.687348 3 N s 215 1.694835 9 H s
155 1.515354 6 N s 68 1.502370 3 N s
126 -1.444258 5 O s 22 -1.147172 1 C dyz
Vector 159 Occ=0.000000D+00 E= 3.336633D+00
MO Center= -2.1D-01, 3.0D-01, -2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.982173 7 N s 10 -1.810659 1 C s
39 -1.525113 2 O s 11 -1.382974 1 C px
107 1.266493 4 C dxz 69 1.145825 3 N px
155 -1.148591 6 N s 215 1.150523 9 H s
12 -1.068315 1 C py 113 -1.067221 4 C dxz
Vector 160 Occ=0.000000D+00 E= 3.399475D+00
MO Center= -2.8D-01, 4.3D-01, -6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.136861 4 C s 68 -3.655848 3 N s
155 -2.990968 6 N s 99 -2.900772 4 C py
184 2.820843 7 N s 10 -2.451607 1 C s
11 -1.920891 1 C px 159 -1.518128 6 N s
95 1.417772 4 C py 130 1.421820 5 O s
Vector 161 Occ=0.000000D+00 E= 3.443145D+00
MO Center= -1.3D-01, 1.0D-01, -2.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.341849 1 C s 184 -3.046427 7 N s
126 -2.349657 5 O s 155 1.940723 6 N s
97 1.863455 4 C s 159 -1.802914 6 N s
68 -1.728525 3 N s 39 1.422555 2 O s
101 1.418532 4 C s 11 1.144815 1 C px
Vector 162 Occ=0.000000D+00 E= 3.447160D+00
MO Center= -1.7D-01, 3.4D-01, -1.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.673939 7 N s 126 3.131097 5 O s
155 -2.731924 6 N s 99 -2.495006 4 C py
10 -2.162963 1 C s 11 -1.784733 1 C px
39 -1.472808 2 O s 109 1.358220 4 C dyz
115 -1.180057 4 C dyz 98 1.111945 4 C px
Vector 163 Occ=0.000000D+00 E= 3.463657D+00
MO Center= -2.6D-01, 2.4D-01, -3.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.630799 6 N s 97 -3.288815 4 C s
156 -2.401236 6 N px 10 -1.986197 1 C s
112 1.803931 4 C dxy 39 -1.722867 2 O s
98 -1.688421 4 C px 225 1.549058 10 H s
25 1.532579 1 C dxy 99 1.275730 4 C py
Vector 164 Occ=0.000000D+00 E= 3.528693D+00
MO Center= -2.2D-01, 4.3D-01, -4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.009559 3 N s 97 -2.995988 4 C s
112 -2.677383 4 C dxy 69 2.438364 3 N px
99 2.277097 4 C py 98 2.057640 4 C px
94 1.973650 4 C px 70 1.848084 3 N py
72 1.722203 3 N s 27 -1.698676 1 C dyy
Vector 165 Occ=0.000000D+00 E= 3.571316D+00
MO Center= 1.5D-02, 1.9D-01, 9.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.641938 3 N s 155 3.625312 6 N s
10 -3.182161 1 C s 69 3.032966 3 N px
215 2.822489 9 H s 126 -2.474310 5 O s
68 2.233219 3 N s 225 -2.039353 10 H s
99 1.986434 4 C py 159 -1.987905 6 N s
Vector 166 Occ=0.000000D+00 E= 3.616703D+00
MO Center= -1.5D-01, -3.5D-01, 3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.572482 1 C s 97 -3.101955 4 C s
70 2.708547 3 N py 99 2.108543 4 C py
215 1.925227 9 H s 12 1.718654 1 C py
7 -1.542617 1 C px 25 -1.486079 1 C dxy
155 1.454252 6 N s 29 -1.374857 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.666185D+00
MO Center= -1.0D-01, -4.6D-01, 7.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.170435 7 N s 39 5.962744 2 O s
159 4.733231 6 N s 126 -4.275494 5 O s
155 4.249996 6 N s 188 -4.202273 7 N s
10 3.999660 1 C s 25 -3.638385 1 C dxy
12 3.450252 1 C py 185 2.809915 7 N px
Vector 168 Occ=0.000000D+00 E= 3.676831D+00
MO Center= 3.5D-01, 3.4D-01, 4.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.654134 1 C s 184 -1.531223 7 N s
188 -1.317606 7 N s 155 0.910841 6 N s
159 0.854772 6 N s 216 -0.828032 9 H s
6 -0.814862 1 C s 111 -0.691272 4 C dxx
93 -0.678666 4 C s 99 0.675452 4 C py
Vector 169 Occ=0.000000D+00 E= 3.687866D+00
MO Center= -3.7D-01, 6.6D-02, -4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.016576 1 C s 39 -2.831280 2 O s
126 -2.535705 5 O s 95 1.838237 4 C py
8 -1.825326 1 C py 215 -1.652485 9 H s
68 1.599169 3 N s 25 1.338473 1 C dxy
85 1.239970 3 N dyy 24 -1.153035 1 C dxx
Vector 170 Occ=0.000000D+00 E= 3.757639D+00
MO Center= -3.1D-01, -2.6D+00, 2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.198300 8 H pz 10 0.879557 1 C s
159 0.782317 6 N s 213 -0.696206 8 H pz
26 0.673821 1 C dxz 188 -0.675945 7 N s
184 -0.650499 7 N s 12 0.578488 1 C py
69 -0.563124 3 N px 39 0.549053 2 O s
Vector 171 Occ=0.000000D+00 E= 3.788946D+00
MO Center= 6.3D-02, 2.5D-01, 1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.684199 4 C s 155 -2.684726 6 N s
99 -2.039237 4 C py 126 1.891200 5 O s
156 1.795279 6 N px 159 -1.678206 6 N s
68 -1.627836 3 N s 10 1.460317 1 C s
25 1.254801 1 C dxy 184 1.162324 7 N s
Vector 172 Occ=0.000000D+00 E= 3.838518D+00
MO Center= -5.0D-01, 1.0D-01, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.927262 3 N s 99 3.901193 4 C py
97 -3.575234 4 C s 69 3.485887 3 N px
126 -3.497075 5 O s 155 3.244485 6 N s
72 3.104369 3 N s 10 -2.959543 1 C s
12 -1.970371 1 C py 156 -1.889826 6 N px
Vector 173 Occ=0.000000D+00 E= 3.924684D+00
MO Center= 3.4D-01, 3.6D-01, 2.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.784125 7 N s 39 -3.071499 2 O s
97 2.892885 4 C s 12 -2.444734 1 C py
10 -2.410443 1 C s 188 2.311857 7 N s
111 -1.765617 4 C dxx 11 -1.726847 1 C px
93 -1.636204 4 C s 226 -1.641761 10 H s
Vector 174 Occ=0.000000D+00 E= 3.966005D+00
MO Center= 1.0D+00, -1.6D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.244270 4 C s 99 -1.648443 4 C py
155 -1.596984 6 N s 156 1.223499 6 N px
126 1.153049 5 O s 68 -1.121176 3 N s
69 -1.100946 3 N px 183 -1.103205 7 N pz
157 1.057914 6 N py 72 -0.997280 3 N s
Vector 175 Occ=0.000000D+00 E= 4.033772D+00
MO Center= -3.5D-01, -1.7D+00, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.352356 3 N s 184 -3.107345 7 N s
155 2.617916 6 N s 11 2.010314 1 C px
99 2.007195 4 C py 12 -1.927300 1 C py
70 -1.903014 3 N py 188 -1.759770 7 N s
69 1.561670 3 N px 159 1.356972 6 N s
Vector 176 Occ=0.000000D+00 E= 4.047959D+00
MO Center= -2.9D-01, 1.3D-01, -1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.846519 1 C dxy 68 1.766817 3 N s
39 -1.672104 2 O s 216 1.571204 9 H s
73 1.439313 3 N px 69 1.265601 3 N px
12 -1.130760 1 C py 226 -1.107740 10 H s
97 -0.949738 4 C s 71 0.927993 3 N pz
Vector 177 Occ=0.000000D+00 E= 4.081570D+00
MO Center= -4.7D-01, -1.1D-01, -3.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.524103 1 C s 25 2.316009 1 C dxy
68 -2.296689 3 N s 97 1.825193 4 C s
72 -1.413307 3 N s 69 -1.397660 3 N px
155 -1.372511 6 N s 99 -1.275320 4 C py
157 1.265854 6 N py 226 -1.133556 10 H s
Vector 178 Occ=0.000000D+00 E= 4.098899D+00
MO Center= 7.3D-01, 1.3D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.063291 3 N s 155 1.888397 6 N s
99 1.670111 4 C py 156 -1.587396 6 N px
12 -1.533764 1 C py 126 -1.524360 5 O s
98 -1.501871 4 C px 39 -1.303870 2 O s
158 -1.258429 6 N pz 97 -1.245429 4 C s
Vector 179 Occ=0.000000D+00 E= 4.126644D+00
MO Center= 2.7D-01, 5.8D-02, 3.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.557538 7 N s 157 2.624601 6 N py
39 -2.064688 2 O s 12 -1.903337 1 C py
98 -1.631224 4 C px 188 1.378440 7 N s
70 -1.334515 3 N py 186 1.340723 7 N py
25 1.172916 1 C dxy 82 -1.117415 3 N dxx
Vector 180 Occ=0.000000D+00 E= 4.176051D+00
MO Center= -4.7D-01, -8.3D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.271056 3 N s 99 4.047369 4 C py
155 3.612209 6 N s 97 -3.261738 4 C s
184 -3.137590 7 N s 126 -3.110763 5 O s
159 3.102996 6 N s 188 -2.432943 7 N s
72 2.401107 3 N s 156 -1.906963 6 N px
Vector 181 Occ=0.000000D+00 E= 4.222416D+00
MO Center= 3.8D-01, 1.5D-01, 6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.692890 6 N s 68 3.234616 3 N s
93 -2.076959 4 C s 184 2.048160 7 N s
114 -2.032862 4 C dyy 101 1.921470 4 C s
111 -1.913694 4 C dxx 159 -1.846581 6 N s
156 -1.822941 6 N px 69 1.773833 3 N px
Vector 182 Occ=0.000000D+00 E= 4.310292D+00
MO Center= 3.7D-02, -4.5D-01, 8.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.167227 3 N s 97 -3.752130 4 C s
69 2.696335 3 N px 11 2.423871 1 C px
39 2.325715 2 O s 70 -2.304821 3 N py
155 2.212063 6 N s 72 1.982314 3 N s
10 -1.947474 1 C s 98 -1.763305 4 C px
Vector 183 Occ=0.000000D+00 E= 4.316773D+00
MO Center= -4.0D-01, 1.4D-01, -4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.358805 4 C s 68 -3.746684 3 N s
114 3.041517 4 C dyy 156 2.967674 6 N px
69 -2.720724 3 N px 155 -2.544355 6 N s
99 -2.526541 4 C py 184 -2.126998 7 N s
11 1.878189 1 C px 39 1.653780 2 O s
Vector 184 Occ=0.000000D+00 E= 4.868988D+00
MO Center= 1.5D-01, -8.6D-02, 5.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.352252 7 N s 80 1.256325 3 N dyz
167 0.898469 6 N dyz 86 -0.872679 3 N dyz
11 0.813437 1 C px 196 0.796459 7 N dyz
173 -0.784613 6 N dyz 6 0.738483 1 C s
185 0.718599 7 N px 194 0.707722 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.908646D+00
MO Center= 1.0D+00, 1.3D-01, 1.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.170555 6 N dxz 167 -1.010525 6 N dyz
194 0.994572 7 N dxz 155 -0.942543 6 N s
171 -0.894347 6 N dxz 184 -0.762345 7 N s
69 -0.730083 3 N px 200 -0.712070 7 N dxz
173 0.693502 6 N dyz 73 -0.653242 3 N px
Vector 186 Occ=0.000000D+00 E= 4.916212D+00
MO Center= 6.3D-01, -5.5D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.558902 7 N s 6 -3.060541 1 C s
24 -2.482633 1 C dxx 27 -1.950393 1 C dyy
185 -1.910610 7 N px 181 -1.825612 7 N px
68 -1.799913 3 N s 7 -1.624529 1 C px
198 1.630812 7 N dxx 97 1.520623 4 C s
Vector 187 Occ=0.000000D+00 E= 4.950243D+00
MO Center= 5.3D-01, -5.6D-01, 1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.483851 1 C s 196 -1.475616 7 N dyz
202 1.161479 7 N dyz 155 0.841398 6 N s
6 -0.811348 1 C s 97 -0.737209 4 C s
194 0.733677 7 N dxz 86 -0.700859 3 N dyz
93 0.694047 4 C s 80 0.648628 3 N dyz
Vector 188 Occ=0.000000D+00 E= 4.969741D+00
MO Center= 2.3D-01, 4.7D-02, 5.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.036743 4 C s 10 -2.587657 1 C s
155 -2.419944 6 N s 184 1.938557 7 N s
93 -1.433972 4 C s 66 1.260504 3 N py
95 1.149733 4 C py 83 1.128679 3 N dxy
6 1.109718 1 C s 157 1.060017 6 N py
Vector 189 Occ=0.000000D+00 E= 5.007842D+00
MO Center= 9.9D-02, 3.1D-01, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.513549 1 C s 97 -1.423599 4 C s
167 1.099540 6 N dyz 80 -0.984794 3 N dyz
173 -0.918359 6 N dyz 86 0.805716 3 N dyz
155 0.805862 6 N s 78 -0.767960 3 N dxz
84 0.771372 3 N dxz 225 -0.752326 10 H s
Vector 190 Occ=0.000000D+00 E= 5.038959D+00
MO Center= -7.1D-01, -1.2D-01, -8.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.745752 3 N s 184 1.521049 7 N s
78 -1.464708 3 N dxz 84 1.374666 3 N dxz
69 1.298504 3 N px 10 -1.281920 1 C s
80 0.790779 3 N dyz 215 0.722707 9 H s
12 -0.709393 1 C py 86 -0.703646 3 N dyz
Vector 191 Occ=0.000000D+00 E= 5.072952D+00
MO Center= 5.7D-01, 3.4D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.813448 3 N s 10 -1.478389 1 C s
165 -1.355384 6 N dxz 171 1.267544 6 N dxz
184 1.021003 7 N s 200 -0.982698 7 N dxz
194 0.960875 7 N dxz 97 -0.944253 4 C s
155 0.756010 6 N s 26 -0.632183 1 C dxz
Vector 192 Occ=0.000000D+00 E= 5.091674D+00
MO Center= 1.7D-01, 2.7D-01, 2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.803722 3 N s 184 3.702574 7 N s
188 -2.487161 7 N s 159 2.365189 6 N s
157 2.279028 6 N py 97 -2.253921 4 C s
10 -2.055770 1 C s 186 1.867651 7 N py
155 -1.724045 6 N s 126 1.464972 5 O s
Vector 193 Occ=0.000000D+00 E= 5.110360D+00
MO Center= -7.0D-01, -1.2D+00, 7.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.259271 2 O pz 34 -1.019719 2 O pz
184 -0.919569 7 N s 10 0.851520 1 C s
155 -0.823013 6 N s 42 -0.813188 2 O pz
78 0.688720 3 N dxz 84 -0.682279 3 N dxz
25 0.635740 1 C dxy 188 -0.604705 7 N s
Vector 194 Occ=0.000000D+00 E= 5.125126D+00
MO Center= -1.6D-01, 1.9D-01, -2.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.476806 7 N s 10 2.406838 1 C s
155 -1.801500 6 N s 215 1.765693 9 H s
65 1.190557 3 N px 97 1.095545 4 C s
82 -1.066442 3 N dxx 69 0.960285 3 N px
25 0.930795 1 C dxy 6 -0.867581 1 C s
Vector 195 Occ=0.000000D+00 E= 5.152772D+00
MO Center= 6.4D-01, 1.1D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.445247 3 N s 170 2.224081 6 N dxy
157 -1.928197 6 N py 155 -1.845834 6 N s
101 -1.732209 4 C s 126 -1.686441 5 O s
14 1.625993 1 C s 39 1.588730 2 O s
98 1.512725 4 C px 93 1.422814 4 C s
Vector 196 Occ=0.000000D+00 E= 5.204841D+00
MO Center= -2.4D-01, 1.9D+00, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.394749 5 O pz 184 -1.254509 7 N s
68 -1.204896 3 N s 121 -1.127859 5 O pz
129 -0.828165 5 O pz 6 0.656164 1 C s
12 0.631663 1 C py 185 0.540602 7 N px
133 0.482497 5 O pz 83 0.473878 3 N dxy
Vector 197 Occ=0.000000D+00 E= 5.230844D+00
MO Center= 8.1D-02, 2.3D-01, 6.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.485902 7 N s 126 1.894337 5 O s
170 -1.745510 6 N dxy 12 -1.722665 1 C py
68 1.697885 3 N s 185 -1.683362 7 N px
83 -1.637101 3 N dxy 99 -1.484419 4 C py
199 -1.446391 7 N dxy 11 -1.307652 1 C px
Vector 198 Occ=0.000000D+00 E= 5.275479D+00
MO Center= 6.9D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.855368 6 N s 184 -5.770472 7 N s
186 -2.358417 7 N py 39 1.999029 2 O s
12 1.907436 1 C py 11 1.768248 1 C px
159 -1.739250 6 N s 199 1.591334 7 N dxy
193 -1.316790 7 N dxy 97 -1.264149 4 C s
Vector 199 Occ=0.000000D+00 E= 5.289010D+00
MO Center= -5.4D-01, -3.0D-02, -7.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.738269 6 N s 188 -3.464128 7 N s
68 -3.275214 3 N s 101 -3.234180 4 C s
155 -3.012839 6 N s 83 -2.834020 3 N dxy
14 2.773857 1 C s 93 2.001236 4 C s
99 -1.953052 4 C py 16 1.568170 1 C py
Vector 200 Occ=0.000000D+00 E= 5.327857D+00
MO Center= 6.6D-01, 1.9D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.516084 6 N s 184 -2.283196 7 N s
99 1.981961 4 C py 126 -1.456466 5 O s
156 -1.250864 6 N px 186 -1.097737 7 N py
130 -1.078994 5 O s 170 -0.994804 6 N dxy
157 -0.942695 6 N py 164 0.920618 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.390082D+00
MO Center= -2.9D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.253936 7 N s 10 -1.879748 1 C s
159 -1.658979 6 N s 14 -1.422607 1 C s
101 1.206226 4 C s 98 1.110049 4 C px
6 1.098197 1 C s 70 1.071757 3 N py
85 -1.066577 3 N dyy 123 1.066416 5 O px
Vector 202 Occ=0.000000D+00 E= 5.590951D+00
MO Center= 7.9D-01, -3.6D-01, 1.9D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.581668 7 N s 155 -3.807074 6 N s
159 2.929715 6 N s 25 2.648492 1 C dxy
188 -2.631703 7 N s 180 -1.913072 7 N s
97 -1.754711 4 C s 101 -1.706101 4 C s
225 1.694138 10 H s 203 -1.471825 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.740974D+00
MO Center= 1.2D-01, 4.6D-01, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.001632 7 N s 159 -2.724476 6 N s
215 2.543653 9 H s 72 2.512504 3 N s
112 -2.471343 4 C dxy 152 1.830372 6 N px
225 -1.774801 10 H s 65 1.735501 3 N px
69 1.593082 3 N px 10 -1.523938 1 C s
Vector 204 Occ=0.000000D+00 E= 5.790620D+00
MO Center= 3.4D-01, 3.0D-01, 4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.575637 4 C s 114 -1.539491 4 C dyy
159 -1.534141 6 N s 156 1.426344 6 N px
126 1.367851 5 O s 170 1.346919 6 N dxy
99 -1.196052 4 C py 112 -1.178338 4 C dxy
153 -1.174336 6 N py 98 1.161281 4 C px
Vector 205 Occ=0.000000D+00 E= 5.800013D+00
MO Center= -5.5D-01, -1.2D+00, 7.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.844625 3 N s 97 -1.673569 4 C s
12 -1.595715 1 C py 184 1.599661 7 N s
112 -1.538051 4 C dxy 36 1.521074 2 O px
69 1.491028 3 N px 10 -1.348850 1 C s
8 1.279579 1 C py 25 -1.282722 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.964463D+00
MO Center= 2.3D-01, -3.2D-01, 1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.104700 6 N s 170 1.851192 6 N dxy
225 -1.749673 10 H s 27 -1.715808 1 C dyy
7 1.679510 1 C px 72 1.583730 3 N s
69 1.477781 3 N px 112 1.480713 4 C dxy
169 1.470784 6 N dxx 181 1.383040 7 N px
Vector 207 Occ=0.000000D+00 E= 5.974902D+00
MO Center= -4.3D-01, 3.9D-02, -5.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.161851 3 N s 215 -2.645085 9 H s
225 2.200846 10 H s 82 2.126733 3 N dxx
156 -1.755138 6 N px 27 -1.400630 1 C dyy
184 -1.378255 7 N s 159 1.348633 6 N s
221 -1.337457 9 H px 170 -1.050822 6 N dxy
Vector 208 Occ=0.000000D+00 E= 6.292914D+00
MO Center= -5.9D-01, -1.4D+00, 9.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.491905 1 C dxy 37 -1.992813 2 O py
8 -1.586909 1 C py 27 1.436955 1 C dyy
54 -1.373609 2 O dxy 7 -1.280016 1 C px
93 1.258568 4 C s 155 -1.260401 6 N s
101 -1.138772 4 C s 33 1.124132 2 O py
Vector 209 Occ=0.000000D+00 E= 6.601340D+00
MO Center= -3.0D-01, 1.6D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.441083 4 C dyy 95 2.824223 4 C py
124 2.348524 5 O py 93 1.970360 4 C s
25 -1.837344 1 C dxy 143 -1.671140 5 O dyy
155 -1.623899 6 N s 112 -1.513927 4 C dxy
126 -1.508789 5 O s 128 1.417894 5 O py
Vector 210 Occ=0.000000D+00 E= 6.842285D+00
MO Center= -4.2D-01, 1.8D+00, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.705301 5 O dxz 142 -0.886433 5 O dxz
49 0.598558 2 O dxz 113 0.434777 4 C dxz
138 0.397890 5 O dyz 51 -0.374901 2 O dyz
55 -0.357282 2 O dxz 134 -0.274182 5 O dxx
139 0.251898 5 O dzz 57 0.227355 2 O dyz
Vector 211 Occ=0.000000D+00 E= 6.865436D+00
MO Center= -8.4D-01, -1.5D+00, 8.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.673158 2 O dxz 55 -1.022456 2 O dxz
51 -0.687529 2 O dyz 136 -0.686150 5 O dxz
57 0.433114 2 O dyz 26 0.408770 1 C dxz
142 0.366664 5 O dxz 28 -0.286079 1 C dyz
86 -0.227501 3 N dyz 213 0.227399 8 H pz
Vector 212 Occ=0.000000D+00 E= 6.909420D+00
MO Center= -3.4D-01, 2.3D+00, -2.3D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.350729 4 C dyy 126 -0.934611 5 O s
134 -0.918416 5 O dxx 139 0.869257 5 O dzz
95 0.848266 4 C py 112 -0.848400 4 C dxy
99 0.665448 4 C py 93 0.629811 4 C s
145 -0.632246 5 O dzz 111 -0.627919 4 C dxx
Vector 213 Occ=0.000000D+00 E= 6.934686D+00
MO Center= -9.1D-01, -2.0D+00, 1.3D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.787199 2 O dyz 57 -1.218620 2 O dyz
49 0.796888 2 O dxz 28 -0.644373 1 C dyz
55 -0.529000 2 O dxz 26 -0.471146 1 C dxz
215 0.371510 9 H s 42 -0.359550 2 O pz
155 0.296811 6 N s 69 0.277492 3 N px
Vector 214 Occ=0.000000D+00 E= 7.088266D+00
MO Center= -3.4D-01, 2.3D+00, -2.2D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.925767 5 O dyz 144 -1.425701 5 O dyz
115 -1.052276 4 C dyz 129 0.524576 5 O pz
135 -0.349080 5 O dxy 136 -0.344177 5 O dxz
225 0.287105 10 H s 141 0.270973 5 O dxy
171 0.260283 6 N dxz 142 0.256250 5 O dxz
Vector 215 Occ=0.000000D+00 E= 7.182339D+00
MO Center= -9.1D-01, -2.0D+00, 1.3D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.614897 2 O s 40 1.917939 2 O px
27 -1.656900 1 C dyy 205 -1.589143 8 H s
184 1.364302 7 N s 47 -1.084803 2 O dxx
6 -1.037720 1 C s 25 1.007298 1 C dxy
58 -0.978498 2 O dzz 159 -0.950746 6 N s
Vector 216 Occ=0.000000D+00 E= 7.292029D+00
MO Center= -7.3D-01, -6.9D-01, 2.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.472689 2 O s 126 2.686050 5 O s
41 1.590026 2 O py 24 -1.490024 1 C dxx
159 -1.358160 6 N s 128 -1.269120 5 O py
6 -1.238272 1 C s 25 -1.206106 1 C dxy
114 -1.144835 4 C dyy 111 -1.127682 4 C dxx
Vector 217 Occ=0.000000D+00 E= 7.306239D+00
MO Center= -3.3D-01, 2.4D+00, -2.3D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.610597 4 C dxy 135 -1.791695 5 O dxy
141 1.698646 5 O dxy 127 -0.972369 5 O px
184 -0.837490 7 N s 151 0.670537 6 N s
111 -0.656207 4 C dxx 64 -0.595104 3 N s
159 0.595277 6 N s 169 0.575061 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.359529D+00
MO Center= -5.7D-01, 4.7D-01, -7.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.087397 5 O s 39 -5.306911 2 O s
99 -2.868140 4 C py 114 -2.752889 4 C dyy
128 -2.626027 5 O py 12 -2.472328 1 C py
184 1.675360 7 N s 93 -1.559635 4 C s
111 -1.406230 4 C dxx 24 1.393534 1 C dxx
Vector 219 Occ=0.000000D+00 E= 7.441960D+00
MO Center= -8.9D-01, -1.7D+00, 1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.189386 7 N s 126 2.866598 5 O s
159 -2.756432 6 N s 101 2.605291 4 C s
41 -2.430941 2 O py 54 -2.280712 2 O dxy
14 -2.240747 1 C s 11 -2.213853 1 C px
184 2.069094 7 N s 48 1.985779 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782405D+00
MO Center= -2.8D-01, -7.6D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.103689 1 C s 6 5.541325 1 C s
97 3.655621 4 C s 18 -3.060013 1 C dxx
23 -3.059735 1 C dzz 21 -3.023418 1 C dyy
24 -2.933754 1 C dxx 27 -2.911245 1 C dyy
29 -2.868287 1 C dzz 93 1.865834 4 C s
Vector 221 Occ=0.000000D+00 E= 8.870495D+00
MO Center= -1.3D-01, 1.1D+00, -1.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.961682 4 C s 93 5.432312 4 C s
159 -3.582791 6 N s 114 -3.181282 4 C dyy
188 3.129421 7 N s 108 -3.037015 4 C dyy
110 -3.000089 4 C dzz 105 -2.972190 4 C dxx
116 -2.821790 4 C dzz 111 -2.767329 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273037D+01
MO Center= 1.0D+00, -2.1D-01, 2.1D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.174026 7 N s 155 -5.952816 6 N s
188 -5.017946 7 N s 180 4.884991 7 N s
159 4.487327 6 N s 151 -3.882275 6 N s
14 2.708951 1 C s 197 -2.491159 7 N dzz
192 -2.478082 7 N dxx 195 -2.418567 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281016D+01
MO Center= -9.5D-01, 1.5D-01, -1.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.587975 3 N s 64 6.403299 3 N s
81 -3.257176 3 N dzz 79 -3.210911 3 N dyy
76 -3.182080 3 N dxx 82 -3.017726 3 N dxx
85 -2.928373 3 N dyy 87 -2.784883 3 N dzz
72 -2.022553 3 N s 60 -1.873131 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287914D+01
MO Center= 9.9D-01, 3.2D-02, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 5.197591 6 N s 155 5.211087 6 N s
180 4.599742 7 N s 184 3.882638 7 N s
166 -2.530209 6 N dyy 168 -2.487216 6 N dzz
163 -2.446681 6 N dxx 172 -2.149636 6 N dyy
195 -2.127247 7 N dyy 169 -2.080108 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767266D+01
MO Center= -8.5D-01, -1.5D+00, 8.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.107558 2 O s 39 6.096053 2 O s
47 -3.085194 2 O dxx 50 -3.077653 2 O dyy
52 -3.092734 2 O dzz 122 2.980898 5 O s
56 -2.614392 2 O dyy 58 -2.596085 2 O dzz
43 -2.579368 2 O s 53 -2.583974 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777146D+01
MO Center= -4.3D-01, 1.8D+00, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.830392 5 O s 122 6.880261 5 O s
39 -3.400083 2 O s 137 -3.098102 5 O dyy
134 -3.077054 5 O dxx 139 -3.083770 5 O dzz
99 -2.949418 4 C py 35 -2.781364 2 O s
140 -2.744384 5 O dxx 145 -2.730667 5 O dzz
Vector 227 Occ=0.000000D+00 E= 3.577826D+01
MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.465390 4 C s 93 5.119514 4 C s
89 -4.527208 4 C s 159 -4.014695 6 N s
111 -3.355994 4 C dxx 116 -3.362469 4 C dzz
114 -3.270194 4 C dyy 188 3.231103 7 N s
110 -2.851122 4 C dzz 105 -2.761349 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587507D+01
MO Center= -2.8D-01, -9.0D-01, 8.0D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.772031 1 C s 6 5.298482 1 C s
2 -4.539866 1 C s 29 -3.323644 1 C dzz
97 3.299076 4 C s 27 -3.251520 1 C dyy
24 -3.158685 1 C dxx 23 -2.863247 1 C dzz
18 -2.743794 1 C dxx 21 -2.730777 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024049D+01
MO Center= 7.1D-01, -3.4D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.864432 7 N s 180 4.245082 7 N s
188 -3.688571 7 N s 176 -3.525760 7 N s
68 3.253319 3 N s 155 3.136779 6 N s
151 2.619589 6 N s 201 -2.190871 7 N dyy
203 -2.126529 7 N dzz 147 -2.105676 6 N s
Vector 230 Occ=0.000000D+00 E= 5.117609D+01
MO Center= 7.6D-01, 4.1D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.212117 6 N s 184 -7.003159 7 N s
188 5.285486 7 N s 159 -4.893806 6 N s
68 3.819367 3 N s 147 -3.226943 6 N s
151 3.157792 6 N s 180 -2.778178 7 N s
176 2.687896 7 N s 101 2.646326 4 C s
Vector 231 Occ=0.000000D+00 E= 5.129704D+01
MO Center= -4.3D-01, 2.7D-01, -8.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.051424 3 N s 155 -4.329600 6 N s
64 4.162469 3 N s 60 -3.857727 3 N s
159 3.858544 6 N s 82 -2.876467 3 N dxx
72 -2.835740 3 N s 85 -2.718395 3 N dyy
87 -2.532584 3 N dzz 151 -2.533103 6 N s
Vector 232 Occ=0.000000D+00 E= 6.705553D+01
MO Center= -5.5D-01, 8.6D-01, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.958796 5 O s 122 4.148273 5 O s
118 -3.517641 5 O s 39 3.300093 2 O s
35 3.131333 2 O s 31 -2.543795 2 O s
117 2.201836 5 O s 140 -2.071433 5 O dxx
145 -2.067521 5 O dzz 143 -2.011129 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.741325D+01
MO Center= -7.4D-01, -5.8D-01, 9.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.084584 2 O s 126 -5.480825 5 O s
35 4.152565 2 O s 31 -3.547356 2 O s
184 -3.083130 7 N s 122 -2.832044 5 O s
99 2.570221 4 C py 118 2.556550 5 O s
155 2.437382 6 N s 30 2.208420 2 O s
center of mass
--------------
x = -0.20118236 y = 0.10920007 z = 0.02489080
moments of inertia (a.u.)
------------------
795.423578004648 -71.113627618121 -27.487123005171
-71.113627618121 250.056975466536 68.601910656894
-27.487123005171 68.601910656894 1023.282997201773
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.035808 5.197287 5.197287 -10.430382
1 0 1 0 -1.323504 -2.706096 -2.706096 4.088688
1 0 0 1 0.079306 -0.670749 -0.670749 1.420805
2 2 0 0 -25.453004 -80.573145 -80.573145 135.693286
2 1 1 0 2.245246 -18.106060 -18.106060 38.457365
2 1 0 1 -0.065623 -7.331033 -7.331033 14.596444
2 0 2 0 -33.155667 -221.101284 -221.101284 409.046901
2 0 1 1 0.583352 17.902771 17.902771 -35.222190
2 0 0 2 -30.268181 -18.031058 -18.031058 5.793935
Line search:
step= 1.00 grad=-2.8D-04 hess= 4.1D-04 energy= -392.708681 mode=bracket
new step= 0.35 predicted energy= -392.708853
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 C 6.0000 -0.29175673 -0.97861846 0.07533270
2 O 8.0000 -0.92299024 -2.14468564 0.11561177
3 N 7.0000 -0.99708738 0.16485755 -0.16560635
4 C 6.0000 -0.10210812 1.24318770 -0.10921699
5 O 8.0000 -0.34758880 2.41992987 -0.22943961
6 N 7.0000 1.08063251 0.60388479 0.13710810
7 N 7.0000 0.96066480 -0.77315429 0.24329599
8 H 1.0000 -0.27632012 -2.84171496 0.27251434
9 H 1.0000 -1.99419604 0.27783862 -0.20977337
10 H 1.0000 1.98975603 1.02872294 0.13782223
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.8965182052
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3918147829 4.2014886510 1.1153520934
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1726.2
Time prior to 1st pass: 1726.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7081977669 -6.96D+02 4.40D-04 4.46D-03 1733.1
d= 0,ls=0.0,diis 2 -392.7088101975 -6.12D-04 6.42D-05 1.33D-04 1739.9
d= 0,ls=0.0,diis 3 -392.7088319709 -2.18D-05 2.00D-05 6.54D-05 1747.1
d= 0,ls=0.0,diis 4 -392.7088379758 -6.00D-06 8.05D-06 4.03D-06 1754.1
d= 0,ls=0.0,diis 5 -392.7088384573 -4.81D-07 2.30D-06 6.46D-07 1761.1
Total DFT energy = -392.708838457325
One electron energy = -1134.895487600314
Coulomb energy = 489.117085807608
Exchange-Corr. energy = -49.826954869822
Nuclear repulsion energy = 302.896518205204
Numeric. integr. density = 51.999987467842
Total iterative time = 34.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970505D+01
MO Center= -9.2D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553997 2 O s 31 0.464390 2 O s
39 0.025325 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960200D+01
MO Center= -3.5D-01, 2.4D+00, -2.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464459 5 O s
126 0.029760 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482366D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458886 6 N s
155 0.039516 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481871D+01
MO Center= -1.0D+00, 1.6D-01, -1.7D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560311 3 N s 60 0.458896 3 N s
68 0.037778 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479155D+01
MO Center= 9.6D-01, -7.7D-01, 2.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560343 7 N s 176 0.458862 7 N s
184 0.041173 7 N s 188 -0.029124 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069524D+01
MO Center= -2.9D-01, -9.8D-01, 7.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566479 1 C s 2 0.453224 1 C s
10 0.069588 1 C s 6 0.028141 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069048D+01
MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566503 4 C s 89 0.453286 4 C s
97 0.068718 4 C s 93 0.026736 4 C s
Vector 8 Occ=2.000000D+00 E=-1.262333D+00
MO Center= -4.8D-01, -1.4D+00, 9.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.410934 2 O s 39 0.253166 2 O s
6 0.211962 1 C s 64 0.148346 3 N s
31 -0.140275 2 O s 180 0.139880 7 N s
151 0.123144 6 N s 10 0.097250 1 C s
30 -0.090299 2 O s 2 -0.088682 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209755D+00
MO Center= -9.7D-02, 1.6D-01, 3.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.266297 2 O s 151 -0.235345 6 N s
122 -0.219961 5 O s 93 -0.210155 4 C s
39 0.194129 2 O s 64 -0.168375 3 N s
126 -0.167904 5 O s 180 -0.137298 7 N s
97 -0.094917 4 C s 31 -0.090982 2 O s
Vector 10 Occ=2.000000D+00 E=-1.146829D+00
MO Center= -3.7D-02, 1.2D+00, -8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.399329 5 O s 126 0.267492 5 O s
180 -0.198171 7 N s 151 -0.160806 6 N s
118 -0.137581 5 O s 35 0.120520 2 O s
93 0.118178 4 C s 95 0.113195 4 C py
91 0.096023 4 C py 124 -0.089974 5 O py
Vector 11 Occ=2.000000D+00 E=-1.046865D+00
MO Center= -3.4D-01, 1.2D-01, -3.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419538 3 N s 151 -0.234010 6 N s
68 0.184711 3 N s 180 -0.172124 7 N s
60 -0.144278 3 N s 155 -0.121757 6 N s
184 -0.095831 7 N s 59 -0.092947 3 N s
147 0.082361 6 N s 6 0.075232 1 C s
Vector 12 Occ=2.000000D+00 E=-9.404200D-01
MO Center= 5.3D-01, 1.1D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302694 6 N s 180 -0.296262 7 N s
6 -0.217377 1 C s 122 -0.139998 5 O s
155 0.138872 6 N s 93 0.135165 4 C s
184 -0.118689 7 N s 35 0.112452 2 O s
147 -0.101585 6 N s 176 0.100000 7 N s
Vector 13 Occ=2.000000D+00 E=-7.760510D-01
MO Center= -2.3D-01, -5.0D-01, 3.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 -0.201856 4 C s 37 0.191332 2 O py
66 -0.155403 3 N py 6 0.149215 1 C s
7 -0.133669 1 C px 152 0.132489 6 N px
33 0.128959 2 O py 41 0.124102 2 O py
151 0.113948 6 N s 225 0.111786 10 H s
Vector 14 Occ=2.000000D+00 E=-7.565885D-01
MO Center= -2.5D-01, -9.1D-02, 5.9D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.227213 1 C s 93 0.166438 4 C s
180 -0.165406 7 N s 65 0.160573 3 N px
215 -0.147480 9 H s 64 -0.140105 3 N s
152 -0.138932 6 N px 37 0.132271 2 O py
68 -0.115970 3 N s 153 0.112985 6 N py
Vector 15 Occ=2.000000D+00 E=-6.638753D-01
MO Center= -3.1D-01, -4.3D-01, 2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.199468 1 C py 66 -0.161780 3 N py
93 -0.151167 4 C s 182 0.144204 7 N py
153 -0.138161 6 N py 37 -0.132208 2 O py
4 0.129482 1 C py 65 0.127840 3 N px
126 0.122542 5 O s 215 -0.119166 9 H s
Vector 16 Occ=2.000000D+00 E=-6.355283D-01
MO Center= -6.6D-02, -6.0D-01, 7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.208534 2 O py 153 -0.167788 6 N py
66 0.144056 3 N py 33 0.140244 2 O py
41 0.137621 2 O py 205 -0.130474 8 H s
8 -0.119482 1 C py 93 0.112058 4 C s
94 -0.110804 4 C px 6 -0.109566 1 C s
Vector 17 Occ=2.000000D+00 E=-6.028349D-01
MO Center= -5.1D-02, 2.0D-01, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.179135 6 N px 65 0.168292 3 N px
9 -0.131613 1 C pz 215 -0.130623 9 H s
225 0.131135 10 H s 94 -0.124632 4 C px
96 -0.124182 4 C pz 148 0.120506 6 N px
61 0.112476 3 N px 67 -0.108624 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.889071D-01
MO Center= -6.8D-02, 7.4D-02, 1.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.157652 6 N px 94 -0.148958 4 C px
65 0.145026 3 N px 9 0.136909 1 C pz
67 0.133091 3 N pz 38 0.130420 2 O pz
154 0.115150 6 N pz 42 0.111716 2 O pz
225 0.109176 10 H s 71 0.105737 3 N pz
Vector 19 Occ=2.000000D+00 E=-5.335091D-01
MO Center= -5.1D-01, 6.8D-01, -8.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.261314 5 O s 124 0.248469 5 O py
36 0.229522 2 O px 122 0.204101 5 O s
40 0.178209 2 O px 120 0.175849 5 O py
95 -0.171466 4 C py 128 0.158460 5 O py
32 0.156480 2 O px 39 -0.149167 2 O s
Vector 20 Occ=2.000000D+00 E=-5.138723D-01
MO Center= -4.2D-01, -3.5D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.229112 2 O pz 42 0.202994 2 O pz
36 -0.176084 2 O px 34 0.152717 2 O pz
96 -0.144060 4 C pz 40 -0.141117 2 O px
125 -0.138038 5 O pz 154 -0.124431 6 N pz
32 -0.119593 2 O px 129 -0.115108 5 O pz
Vector 21 Occ=2.000000D+00 E=-5.094029D-01
MO Center= -4.3D-01, -3.0D-01, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.200314 2 O px 38 0.193034 2 O pz
39 -0.170035 2 O s 42 0.166552 2 O pz
124 -0.162457 5 O py 40 0.154267 2 O px
32 0.136812 2 O px 126 -0.131647 5 O s
34 0.129292 2 O pz 120 -0.115391 5 O py
Vector 22 Occ=2.000000D+00 E=-4.297244D-01
MO Center= 2.3D-01, 3.9D-01, 5.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.226739 7 N pz 125 0.214198 5 O pz
187 -0.187052 7 N pz 129 0.181580 5 O pz
154 -0.180827 6 N pz 158 -0.152811 6 N pz
38 0.149802 2 O pz 179 -0.147216 7 N pz
121 0.143428 5 O pz 42 0.138243 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.252317D-01
MO Center= 7.5D-01, -2.7D-01, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.254208 7 N px 180 0.245745 7 N s
185 0.215034 7 N px 184 0.209427 7 N s
177 0.178246 7 N px 182 -0.171784 7 N py
186 -0.150100 7 N py 6 -0.137730 1 C s
151 -0.126907 6 N s 123 0.122949 5 O px
Vector 24 Occ=2.000000D+00 E=-3.935498D-01
MO Center= -5.1D-01, 1.0D-01, -8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323878 3 N pz 71 0.299771 3 N pz
63 0.208332 3 N pz 154 -0.172956 6 N pz
38 -0.171367 2 O pz 42 -0.161123 2 O pz
158 -0.159620 6 N pz 125 -0.133523 5 O pz
129 -0.116285 5 O pz 34 -0.114576 2 O pz
Vector 25 Occ=2.000000D+00 E=-3.564877D-01
MO Center= -1.2D-01, 1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362123 5 O px 127 0.329456 5 O px
119 0.245844 5 O px 159 -0.144480 6 N s
184 -0.143822 7 N s 112 0.141909 4 C dxy
66 0.128322 3 N py 182 0.107137 7 N py
153 -0.093463 6 N py 152 0.089784 6 N px
Vector 26 Occ=2.000000D+00 E=-2.907754D-01
MO Center= 3.0D-01, 2.9D-01, 5.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245429 6 N pz 154 0.236519 6 N pz
183 -0.227040 7 N pz 187 -0.223667 7 N pz
125 -0.215036 5 O pz 129 -0.199482 5 O pz
9 -0.163620 1 C pz 13 -0.155445 1 C pz
150 0.154477 6 N pz 179 -0.149587 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.180125D-02
MO Center= -6.4D-01, -2.4D+00, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.847291 4 C s 207 -1.740822 8 H s
188 1.555647 7 N s 16 -1.490797 1 C py
14 -1.428571 1 C s 72 1.225473 3 N s
217 -0.925223 9 H s 103 -0.607994 4 C py
227 -0.443655 10 H s 73 -0.402265 3 N px
Vector 28 Occ=0.000000D+00 E= 6.504845D-03
MO Center= 3.3D-01, -3.1D-01, 8.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.550864 8 H s 227 -1.512307 10 H s
217 -1.311524 9 H s 16 1.020801 1 C py
188 1.025208 7 N s 160 0.717666 6 N px
161 0.527744 6 N py 226 -0.528196 10 H s
73 -0.473596 3 N px 130 0.444529 5 O s
Vector 29 Occ=0.000000D+00 E= 1.178804D-02
MO Center= 1.1D-01, 4.3D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.179949 9 H s 227 -2.130670 10 H s
188 1.885560 7 N s 14 -1.582615 1 C s
101 1.545614 4 C s 160 1.479203 6 N px
73 1.443205 3 N px 159 -1.429280 6 N s
16 -0.949475 1 C py 102 0.719513 4 C px
Vector 30 Occ=0.000000D+00 E= 4.111665D-02
MO Center= -2.6D-01, -4.2D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.614961 1 C pz 73 1.151869 3 N px
104 0.954855 4 C pz 72 0.784186 3 N s
160 0.742508 6 N px 216 0.674823 9 H s
75 -0.634346 3 N pz 101 -0.627932 4 C s
10 -0.482885 1 C s 226 -0.441988 10 H s
Vector 31 Occ=0.000000D+00 E= 5.177370D-02
MO Center= -1.2D-01, -5.6D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.391909 1 C s 101 5.009294 4 C s
72 -3.339910 3 N s 188 -3.250995 7 N s
97 1.851591 4 C s 10 1.832719 1 C s
217 -1.611857 9 H s 227 -1.600457 10 H s
159 -1.517222 6 N s 130 -1.374488 5 O s
Vector 32 Occ=0.000000D+00 E= 5.997696D-02
MO Center= -1.2D+00, 8.5D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.643172 4 C py 101 3.520193 4 C s
16 -2.939631 1 C py 159 -2.632417 6 N s
72 -2.380928 3 N s 15 -2.342439 1 C px
130 2.151058 5 O s 43 -2.093070 2 O s
207 -1.899455 8 H s 10 1.427855 1 C s
Vector 33 Occ=0.000000D+00 E= 6.210040D-02
MO Center= 3.8D-01, -3.4D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.863455 7 N s 15 -4.274308 1 C px
159 -2.792364 6 N s 72 -2.298200 3 N s
16 2.140953 1 C py 101 1.843809 4 C s
102 1.672420 4 C px 217 -1.661142 9 H s
130 -1.544712 5 O s 207 1.303732 8 H s
Vector 34 Occ=0.000000D+00 E= 7.079631D-02
MO Center= 2.2D-01, -3.8D-01, 3.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.669033 1 C pz 14 -0.669511 1 C s
191 -0.541221 7 N pz 104 0.419098 4 C pz
187 -0.370829 7 N pz 72 0.368949 3 N s
9 0.323488 1 C pz 162 0.313248 6 N pz
101 -0.310172 4 C s 16 -0.294150 1 C py
Vector 35 Occ=0.000000D+00 E= 8.344265D-02
MO Center= -3.4D-01, 3.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.986778 1 C pz 104 -1.633388 4 C pz
159 0.961196 6 N s 160 -0.892802 6 N px
191 -0.734464 7 N pz 73 -0.610697 3 N px
188 -0.546343 7 N s 101 -0.540161 4 C s
100 0.481138 4 C pz 226 0.473164 10 H s
Vector 36 Occ=0.000000D+00 E= 9.082390D-02
MO Center= -2.8D-01, 9.3D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.917285 4 C pz 17 -1.069688 1 C pz
162 -0.801534 6 N pz 14 0.784318 1 C s
159 0.778111 6 N s 101 -0.721838 4 C s
133 -0.670305 5 O pz 103 0.657726 4 C py
191 0.568540 7 N pz 188 -0.549867 7 N s
Vector 37 Occ=0.000000D+00 E= 9.640898D-02
MO Center= 5.0D-03, -8.2D-01, 9.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.827321 7 N s 72 6.754800 3 N s
14 5.026842 1 C s 16 -4.580170 1 C py
159 4.319254 6 N s 207 -3.740546 8 H s
101 -3.664011 4 C s 103 3.390287 4 C py
43 -3.118619 2 O s 102 2.945263 4 C px
Vector 38 Occ=0.000000D+00 E= 1.091343D-01
MO Center= -1.6D-01, 9.6D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.650722 6 N s 14 8.512618 1 C s
101 -7.820391 4 C s 102 -6.499542 4 C px
72 -3.537714 3 N s 103 3.123674 4 C py
217 -3.120119 9 H s 227 3.094406 10 H s
188 -2.798656 7 N s 15 -2.377560 1 C px
Vector 39 Occ=0.000000D+00 E= 1.175122D-01
MO Center= 1.1D-01, -9.8D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.188132 4 C s 14 -17.317870 1 C s
188 12.149109 7 N s 16 -10.674017 1 C py
159 -8.793553 6 N s 103 -7.812577 4 C py
207 -3.251436 8 H s 190 2.788787 7 N py
74 -2.744549 3 N py 161 2.711091 6 N py
Vector 40 Occ=0.000000D+00 E= 1.364881D-01
MO Center= 7.6D-02, 1.5D-01, 2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.790296 1 C s 75 -1.388795 3 N pz
97 1.326767 4 C s 72 -1.251591 3 N s
10 1.219132 1 C s 16 1.121237 1 C py
73 -0.992353 3 N px 162 0.962120 6 N pz
159 0.943168 6 N s 217 -0.893067 9 H s
Vector 41 Occ=0.000000D+00 E= 1.401880D-01
MO Center= -2.5D+00, 2.4D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.445889 1 C s 159 9.289186 6 N s
101 -7.523675 4 C s 16 7.114484 1 C py
73 -5.836418 3 N px 188 -5.724662 7 N s
217 -4.798923 9 H s 72 -4.230505 3 N s
103 3.453808 4 C py 10 2.836703 1 C s
Vector 42 Occ=0.000000D+00 E= 1.443799D-01
MO Center= 1.0D+00, 4.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.090303 7 N s 159 7.583465 6 N s
14 -6.356567 1 C s 161 -5.401474 6 N py
190 -4.146058 7 N py 101 3.777381 4 C s
160 -3.528726 6 N px 72 -2.745602 3 N s
227 2.384132 10 H s 74 -1.838898 3 N py
Vector 43 Occ=0.000000D+00 E= 1.535629D-01
MO Center= 1.7D+00, 5.4D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.955640 7 N s 159 -6.558516 6 N s
160 -4.408703 6 N px 190 4.021533 7 N py
227 3.483759 10 H s 73 -3.251139 3 N px
101 -3.168382 4 C s 161 2.485435 6 N py
97 -1.945417 4 C s 216 -1.694246 9 H s
Vector 44 Occ=0.000000D+00 E= 1.730268D-01
MO Center= -3.5D-01, -1.2D+00, 6.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.699446 4 C s 16 -12.101799 1 C py
14 -9.516730 1 C s 159 -6.593646 6 N s
10 5.317360 1 C s 103 -5.123468 4 C py
188 4.679082 7 N s 207 -4.017826 8 H s
190 3.616936 7 N py 160 -2.514830 6 N px
Vector 45 Occ=0.000000D+00 E= 1.860263D-01
MO Center= 3.7D-01, -5.2D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.537782 4 C s 97 3.305415 4 C s
15 2.583025 1 C px 188 2.479667 7 N s
189 -2.339951 7 N px 103 2.296836 4 C py
160 2.026096 6 N px 190 2.020347 7 N py
72 1.951136 3 N s 43 1.918305 2 O s
Vector 46 Occ=0.000000D+00 E= 1.998244D-01
MO Center= -1.7D-01, 4.7D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.510211 4 C s 72 -4.453513 3 N s
16 -3.157314 1 C py 97 2.927007 4 C s
159 -2.695706 6 N s 14 -2.313427 1 C s
103 -2.116104 4 C py 75 -2.077997 3 N pz
104 1.835948 4 C pz 162 -1.768290 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.012399D-01
MO Center= 7.9D-02, -1.7D-01, -7.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.652829 4 C s 159 -7.213144 6 N s
16 -6.742031 1 C py 14 -6.413255 1 C s
72 -5.598982 3 N s 103 -4.609781 4 C py
97 4.162599 4 C s 188 2.607520 7 N s
190 1.711801 7 N py 74 -1.696618 3 N py
Vector 48 Occ=0.000000D+00 E= 2.076097D-01
MO Center= 6.5D-01, -7.9D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.792371 7 N pz 162 -2.181340 6 N pz
14 -1.777351 1 C s 16 -1.239185 1 C py
101 0.987935 4 C s 17 -0.970788 1 C pz
159 0.965299 6 N s 75 0.860608 3 N pz
72 0.814294 3 N s 10 -0.756734 1 C s
Vector 49 Occ=0.000000D+00 E= 2.172562D-01
MO Center= 1.3D-01, -1.0D+00, 6.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.598698 1 C s 72 -9.236738 3 N s
16 5.643856 1 C py 188 -4.221903 7 N s
10 4.030227 1 C s 97 3.921406 4 C s
159 -3.005376 6 N s 206 2.974987 8 H s
101 -2.549853 4 C s 43 -2.004225 2 O s
Vector 50 Occ=0.000000D+00 E= 2.299988D-01
MO Center= -5.0D-01, 5.6D-02, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.994143 1 C s 16 5.319640 1 C py
74 5.306100 3 N py 15 -3.867056 1 C px
102 3.466599 4 C px 101 -3.304406 4 C s
190 -3.103310 7 N py 160 2.798611 6 N px
159 -2.332794 6 N s 161 -2.337551 6 N py
Vector 51 Occ=0.000000D+00 E= 2.423790D-01
MO Center= -1.7D-01, -4.4D-01, -9.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.215792 6 N s 101 -10.920773 4 C s
14 8.392102 1 C s 72 -8.191989 3 N s
16 7.031628 1 C py 190 -6.237246 7 N py
188 -4.907446 7 N s 74 3.831965 3 N py
43 -3.649088 2 O s 15 -3.567802 1 C px
Vector 52 Occ=0.000000D+00 E= 2.482340D-01
MO Center= -7.4D-02, -9.6D-01, -5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.595508 1 C s 16 7.455772 1 C py
101 -7.005340 4 C s 188 6.378239 7 N s
161 6.309531 6 N py 159 -5.514578 6 N s
10 5.430701 1 C s 72 -4.778692 3 N s
15 2.858712 1 C px 73 -2.772186 3 N px
Vector 53 Occ=0.000000D+00 E= 2.505810D-01
MO Center= -6.6D-01, -1.1D+00, 3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.008791 1 C s 101 -4.716911 4 C s
16 3.806689 1 C py 159 3.625715 6 N s
72 -3.156746 3 N s 17 2.279020 1 C pz
46 -1.996812 2 O pz 10 1.890607 1 C s
191 -1.518921 7 N pz 190 -1.459164 7 N py
Vector 54 Occ=0.000000D+00 E= 2.706793D-01
MO Center= -8.3D-02, 2.8D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.353773 1 C s 159 6.541530 6 N s
188 -6.066183 7 N s 73 -4.679212 3 N px
216 -4.268634 9 H s 74 4.033258 3 N py
10 3.851517 1 C s 226 -3.675631 10 H s
101 -3.307339 4 C s 97 2.252789 4 C s
Vector 55 Occ=0.000000D+00 E= 2.826677D-01
MO Center= 8.1D-02, 2.3D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.766476 7 N s 14 -9.859713 1 C s
101 8.583202 4 C s 226 -4.724760 10 H s
43 4.267928 2 O s 160 4.242785 6 N px
161 4.146675 6 N py 74 -4.040155 3 N py
159 -3.892155 6 N s 73 -3.584067 3 N px
Vector 56 Occ=0.000000D+00 E= 2.932675D-01
MO Center= -1.2D-01, 4.8D-02, -1.9D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.085643 7 N s 72 11.618361 3 N s
161 -8.503886 6 N py 159 7.980877 6 N s
216 -6.784808 9 H s 73 -6.204970 3 N px
101 5.256877 4 C s 14 -4.821342 1 C s
190 -4.604141 7 N py 102 4.527133 4 C px
Vector 57 Occ=0.000000D+00 E= 3.048595D-01
MO Center= -6.0D-01, -4.3D-01, 3.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.180126 6 N s 188 -6.171896 7 N s
72 5.309336 3 N s 101 -4.327976 4 C s
160 -3.665899 6 N px 16 -2.660139 1 C py
45 -2.659792 2 O py 206 -2.338322 8 H s
189 2.294729 7 N px 130 -2.276583 5 O s
Vector 58 Occ=0.000000D+00 E= 3.175340D-01
MO Center= 2.5D-01, 4.3D-01, -4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.402760 7 N s 159 -14.179468 6 N s
190 8.320982 7 N py 101 -6.380712 4 C s
14 5.030749 1 C s 160 -4.288962 6 N px
206 3.562403 8 H s 103 3.506097 4 C py
73 -3.470486 3 N px 161 3.428346 6 N py
Vector 59 Occ=0.000000D+00 E= 3.207726D-01
MO Center= -3.1D-01, 1.7D+00, -4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.726429 7 N s 159 -6.254141 6 N s
104 -3.051823 4 C pz 190 2.912583 7 N py
133 2.479659 5 O pz 17 2.133448 1 C pz
160 -1.760716 6 N px 73 -1.583641 3 N px
226 1.478433 10 H s 161 1.378742 6 N py
Vector 60 Occ=0.000000D+00 E= 3.283590D-01
MO Center= -2.2D-01, 2.3D-01, -5.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.801148 4 C s 14 12.531773 1 C s
72 10.844409 3 N s 73 8.188323 3 N px
188 -7.544603 7 N s 103 5.910513 4 C py
160 5.905140 6 N px 97 -4.641402 4 C s
43 -4.457800 2 O s 206 4.468983 8 H s
Vector 61 Occ=0.000000D+00 E= 3.382419D-01
MO Center= -9.3D-02, 1.6D+00, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.895178 6 N s 188 -18.932061 7 N s
190 -6.858793 7 N py 161 -6.689322 6 N py
14 5.951694 1 C s 101 -5.839397 4 C s
102 -4.383624 4 C px 160 3.637026 6 N px
103 3.467730 4 C py 226 -3.266742 10 H s
Vector 62 Occ=0.000000D+00 E= 3.458112D-01
MO Center= 2.3D-01, 1.4D+00, -9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.964865 6 N s 188 -28.175626 7 N s
14 19.485656 1 C s 101 -19.469238 4 C s
103 9.621269 4 C py 16 8.714731 1 C py
190 -7.882112 7 N py 161 -7.493399 6 N py
160 -6.429517 6 N px 97 -5.679978 4 C s
Vector 63 Occ=0.000000D+00 E= 3.634440D-01
MO Center= 1.2D-01, 4.0D-01, -8.6D-04, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.439179 6 N s 188 -23.832755 7 N s
101 -20.709923 4 C s 14 18.223441 1 C s
16 15.326618 1 C py 72 -10.750534 3 N s
190 -10.644292 7 N py 161 -8.642140 6 N py
103 7.823663 4 C py 130 6.842943 5 O s
Vector 64 Occ=0.000000D+00 E= 3.763452D-01
MO Center= -3.6D-01, -1.0D+00, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.428417 2 O s 188 -12.220394 7 N s
101 -7.665459 4 C s 159 6.141597 6 N s
97 -5.651713 4 C s 160 -5.468728 6 N px
16 4.802527 1 C py 74 4.167029 3 N py
189 3.284085 7 N px 226 3.187192 10 H s
Vector 65 Occ=0.000000D+00 E= 3.846989D-01
MO Center= -1.3D-01, -5.1D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.660412 4 C s 16 -10.150041 1 C py
159 -9.856059 6 N s 188 9.428630 7 N s
14 -7.469853 1 C s 190 6.518505 7 N py
43 -6.107991 2 O s 103 -5.782510 4 C py
160 -5.699901 6 N px 10 5.360035 1 C s
Vector 66 Occ=0.000000D+00 E= 4.036824D-01
MO Center= -6.1D-01, 1.2D+00, -2.1D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.909032 5 O s 188 -9.668802 7 N s
74 -6.476133 3 N py 161 -5.048451 6 N py
97 -4.427829 4 C s 159 4.389306 6 N s
132 -4.142714 5 O py 45 -2.934576 2 O py
190 -2.843917 7 N py 43 -2.681859 2 O s
Vector 67 Occ=0.000000D+00 E= 4.744517D-01
MO Center= -5.2D-01, -5.5D-02, -7.6D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.508903 6 N s 101 7.113462 4 C s
216 5.883303 9 H s 16 -4.816218 1 C py
73 4.209338 3 N px 130 -3.703513 5 O s
188 3.715592 7 N s 14 -3.467353 1 C s
226 3.255800 10 H s 12 -3.222583 1 C py
Vector 68 Occ=0.000000D+00 E= 5.047426D-01
MO Center= 6.8D-02, 4.7D-01, -3.5D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.154562 6 N s 188 -13.416157 7 N s
97 -11.972869 4 C s 101 -10.552700 4 C s
14 8.105781 1 C s 10 7.550883 1 C s
190 -5.725379 7 N py 130 4.868811 5 O s
226 -4.130519 10 H s 161 -3.995727 6 N py
Vector 69 Occ=0.000000D+00 E= 5.210611D-01
MO Center= -2.1D-01, -6.6D-01, 5.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.200480 6 N s 10 5.025144 1 C s
97 -4.731372 4 C s 188 -3.696147 7 N s
206 -3.547108 8 H s 16 -3.233278 1 C py
101 2.830529 4 C s 14 -2.650782 1 C s
130 2.356344 5 O s 190 -2.144322 7 N py
Vector 70 Occ=0.000000D+00 E= 5.504876D-01
MO Center= -1.0D-01, -3.7D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.377155 1 C s 188 -5.881350 7 N s
43 -3.233710 2 O s 160 2.606261 6 N px
14 2.467087 1 C s 6 -2.342734 1 C s
159 2.024838 6 N s 72 1.999943 3 N s
13 1.499317 1 C pz 45 -1.473105 2 O py
Vector 71 Occ=0.000000D+00 E= 5.601013D-01
MO Center= -7.1D-02, -4.4D-01, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.365039 1 C s 97 13.630363 4 C s
72 -7.052204 3 N s 14 5.944032 1 C s
101 5.912755 4 C s 73 -4.846968 3 N px
6 -4.736735 1 C s 184 -4.363536 7 N s
11 3.777438 1 C px 43 -3.514152 2 O s
Vector 72 Occ=0.000000D+00 E= 5.789735D-01
MO Center= -2.9D-01, -1.3D+00, 3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.387150 3 N s 10 -10.349670 1 C s
14 -8.655435 1 C s 68 5.515569 3 N s
16 -5.404845 1 C py 206 -5.275017 8 H s
74 -4.416571 3 N py 12 -4.204672 1 C py
97 -3.546736 4 C s 216 -3.518516 9 H s
Vector 73 Occ=0.000000D+00 E= 6.010762D-01
MO Center= -1.8D-01, 1.2D-01, -3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.697460 1 C s 72 -5.241564 3 N s
14 4.607336 1 C s 188 -4.605673 7 N s
68 -3.294490 3 N s 97 -3.068473 4 C s
159 2.771115 6 N s 16 2.574627 1 C py
101 -2.489524 4 C s 190 -2.092921 7 N py
Vector 74 Occ=0.000000D+00 E= 6.083946D-01
MO Center= 4.9D-01, -1.2D-01, 9.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.050319 3 N s 188 8.013685 7 N s
68 6.470366 3 N s 14 -5.752607 1 C s
99 5.473086 4 C py 16 -5.380142 1 C py
130 -4.903666 5 O s 190 4.752292 7 N py
226 -4.203446 10 H s 159 -4.116745 6 N s
Vector 75 Occ=0.000000D+00 E= 6.267270D-01
MO Center= -2.1D-01, -6.7D-01, 9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.097352 1 C s 13 1.391005 1 C pz
72 -1.170520 3 N s 75 -0.977787 3 N pz
160 -0.938368 6 N px 6 -0.925215 1 C s
28 -0.928671 1 C dyz 98 -0.891964 4 C px
73 -0.808485 3 N px 226 0.810198 10 H s
Vector 76 Occ=0.000000D+00 E= 6.315895D-01
MO Center= -2.9D-02, -3.4D-01, 2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.689479 4 C s 159 -10.264678 6 N s
188 9.534830 7 N s 10 -8.494309 1 C s
43 5.729458 2 O s 99 -5.600990 4 C py
160 5.248893 6 N px 155 -4.800849 6 N s
68 -4.367134 3 N s 93 -4.365598 4 C s
Vector 77 Occ=0.000000D+00 E= 6.563066D-01
MO Center= -2.8D-01, 6.4D-01, -9.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.277763 6 N s 216 7.254033 9 H s
72 -6.357880 3 N s 73 5.577347 3 N px
226 -5.410550 10 H s 102 -5.053753 4 C px
101 -3.989493 4 C s 10 -3.879449 1 C s
161 3.888723 6 N py 98 -3.566795 4 C px
Vector 78 Occ=0.000000D+00 E= 6.646400D-01
MO Center= 4.9D-02, -1.8D-01, 1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.807679 4 C s 11 -6.298775 1 C px
184 5.282377 7 N s 72 -5.225505 3 N s
188 3.517387 7 N s 43 -3.321136 2 O s
93 -3.106506 4 C s 39 -2.791940 2 O s
68 2.624572 3 N s 98 2.627168 4 C px
Vector 79 Occ=0.000000D+00 E= 6.947476D-01
MO Center= -1.3D-01, -3.8D-01, 1.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.343014 6 N s 72 -2.797473 3 N s
98 -1.899261 4 C px 102 -1.844815 4 C px
226 -1.583400 10 H s 216 1.338899 9 H s
161 1.283000 6 N py 74 -1.243950 3 N py
100 1.152134 4 C pz 184 -1.022552 7 N s
Vector 80 Occ=0.000000D+00 E= 7.211644D-01
MO Center= -5.8D-01, 3.8D-01, -5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.069313 3 N s 101 -5.988487 4 C s
155 -5.258712 6 N s 12 -4.712696 1 C py
73 4.222489 3 N px 159 -3.788321 6 N s
69 3.389178 3 N px 98 3.365689 4 C px
10 -3.333059 1 C s 97 -3.074906 4 C s
Vector 81 Occ=0.000000D+00 E= 7.249087D-01
MO Center= 1.8D-01, 4.7D-01, 2.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 1.516361 6 N px 216 -1.296087 9 H s
226 -1.206157 10 H s 97 -1.162335 4 C s
12 1.133099 1 C py 189 -1.114450 7 N px
73 -1.078468 3 N px 72 1.060546 3 N s
190 -1.006290 7 N py 162 0.966109 6 N pz
Vector 82 Occ=0.000000D+00 E= 7.315085D-01
MO Center= -5.4D-02, -3.3D-01, 4.6D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.002504 1 C s 101 -9.121429 4 C s
99 -7.371446 4 C py 72 -6.621589 3 N s
184 5.363773 7 N s 130 5.096307 5 O s
16 4.394755 1 C py 126 3.119091 5 O s
161 2.742065 6 N py 68 -2.673193 3 N s
Vector 83 Occ=0.000000D+00 E= 7.338225D-01
MO Center= -2.2D-01, 1.1D+00, -2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.419714 4 C s 101 6.934656 4 C s
130 -6.280767 5 O s 10 5.098020 1 C s
98 -5.078007 4 C px 99 4.202560 4 C py
160 -3.934220 6 N px 14 -3.712318 1 C s
16 -3.355759 1 C py 226 3.289414 10 H s
Vector 84 Occ=0.000000D+00 E= 7.706303D-01
MO Center= 2.4D-01, 4.6D-01, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.864501 6 N s 155 -5.411127 6 N s
101 -5.017224 4 C s 160 -3.021543 6 N px
188 2.916022 7 N s 68 -2.740192 3 N s
11 -2.463622 1 C px 72 -2.301068 3 N s
151 1.910383 6 N s 43 -1.785932 2 O s
Vector 85 Occ=0.000000D+00 E= 7.749829D-01
MO Center= 3.8D-01, 2.4D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.570301 6 N s 155 -5.220139 6 N s
101 -3.973435 4 C s 72 -3.208664 3 N s
68 -3.087559 3 N s 73 -2.687352 3 N px
160 -2.667177 6 N px 11 -2.351926 1 C px
151 1.832508 6 N s 98 -1.807931 4 C px
Vector 86 Occ=0.000000D+00 E= 8.207683D-01
MO Center= 6.0D-01, 9.2D-02, 5.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.171141 4 C s 188 9.508801 7 N s
159 -7.917848 6 N s 10 6.433544 1 C s
68 -5.792909 3 N s 43 -5.430633 2 O s
161 4.433515 6 N py 160 4.066757 6 N px
226 -4.007685 10 H s 156 3.428134 6 N px
Vector 87 Occ=0.000000D+00 E= 8.289134D-01
MO Center= -1.8D-01, 1.1D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.117235 3 N s 72 -8.072576 3 N s
97 -5.950528 4 C s 184 -5.836912 7 N s
160 -5.595979 6 N px 159 5.283103 6 N s
155 -4.313762 6 N s 226 4.156803 10 H s
73 -3.977327 3 N px 101 -3.637772 4 C s
Vector 88 Occ=0.000000D+00 E= 8.360130D-01
MO Center= 1.5D-01, -3.8D-02, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.268934 1 C s 72 -6.477194 3 N s
184 -5.466692 7 N s 73 -4.577236 3 N px
68 4.505461 3 N s 155 -4.108611 6 N s
14 3.593853 1 C s 97 3.308736 4 C s
216 -3.016590 9 H s 160 -2.863241 6 N px
Vector 89 Occ=0.000000D+00 E= 8.431415D-01
MO Center= 7.3D-01, -5.5D-01, 1.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.393029 7 N s 159 17.744366 6 N s
10 8.944418 1 C s 14 8.602942 1 C s
101 -7.606198 4 C s 68 -5.044688 3 N s
99 3.890267 4 C py 160 -3.552985 6 N px
130 -3.285983 5 O s 184 3.026302 7 N s
Vector 90 Occ=0.000000D+00 E= 8.563094D-01
MO Center= 5.6D-01, -7.5D-02, 2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.962159 6 N s 188 -3.919236 7 N s
155 -2.588296 6 N s 160 -2.260325 6 N px
10 2.169012 1 C s 101 -1.971876 4 C s
12 1.615749 1 C py 184 -1.502225 7 N s
43 1.464664 2 O s 72 -1.465066 3 N s
Vector 91 Occ=0.000000D+00 E= 8.597125D-01
MO Center= -5.9D-01, -6.9D-01, 8.9D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.434454 7 N s 159 11.539900 6 N s
68 9.858691 3 N s 101 -9.669708 4 C s
14 8.774903 1 C s 184 6.943781 7 N s
10 -5.896636 1 C s 16 4.597545 1 C py
12 -4.426167 1 C py 190 -3.924132 7 N py
Vector 92 Occ=0.000000D+00 E= 8.685249D-01
MO Center= -1.6D-01, -9.1D-01, 7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.633109 4 C s 11 1.611145 1 C px
101 -1.528371 4 C s 226 -1.434702 10 H s
160 1.350803 6 N px 73 1.316590 3 N px
188 -1.260229 7 N s 14 1.160253 1 C s
16 1.113104 1 C py 26 -1.086919 1 C dxz
Vector 93 Occ=0.000000D+00 E= 9.215198D-01
MO Center= 1.9D-01, -4.7D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.512711 6 N s 159 -10.317316 6 N s
101 9.075239 4 C s 16 -7.576183 1 C py
43 -7.561203 2 O s 14 -7.337149 1 C s
188 6.133216 7 N s 97 -5.528288 4 C s
184 -5.418611 7 N s 72 4.629646 3 N s
Vector 94 Occ=0.000000D+00 E= 9.492541D-01
MO Center= -2.7D-02, -1.9D-01, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.152639 7 N s 10 -8.225942 1 C s
68 5.880699 3 N s 11 -5.550064 1 C px
155 -4.616870 6 N s 12 -4.222999 1 C py
43 -3.765085 2 O s 185 -3.602513 7 N px
98 3.114377 4 C px 72 2.833644 3 N s
Vector 95 Occ=0.000000D+00 E= 9.584830D-01
MO Center= -4.9D-02, -8.1D-02, 2.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.267481 7 N s 155 -6.950804 6 N s
188 -6.528190 7 N s 159 5.065435 6 N s
11 -4.387167 1 C px 43 -4.226110 2 O s
130 3.806239 5 O s 12 -3.701478 1 C py
10 -3.543811 1 C s 161 -3.014203 6 N py
Vector 96 Occ=0.000000D+00 E= 9.704206D-01
MO Center= 6.9D-01, -2.0D-01, 1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.754241 6 N s 188 -17.710872 7 N s
155 -9.950447 6 N s 14 7.581699 1 C s
10 7.324027 1 C s 101 -7.243490 4 C s
99 -6.975540 4 C py 190 -6.754118 7 N py
68 -5.859699 3 N s 130 5.829070 5 O s
Vector 97 Occ=0.000000D+00 E= 1.008954D+00
MO Center= -3.4D-01, -6.6D-01, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.834152 7 N s 10 6.632998 1 C s
69 -5.330081 3 N px 97 4.918889 4 C s
99 -4.213825 4 C py 68 -3.873939 3 N s
155 -3.593502 6 N s 39 -3.297154 2 O s
11 3.230618 1 C px 215 -2.296259 9 H s
Vector 98 Occ=0.000000D+00 E= 1.032032D+00
MO Center= -5.0D-02, 1.3D-01, 4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.362681 4 C s 68 2.212804 3 N s
159 1.322903 6 N s 99 1.286355 4 C py
71 1.263940 3 N pz 188 -1.257451 7 N s
10 -1.243369 1 C s 28 -1.224813 1 C dyz
156 -1.090775 6 N px 39 1.045136 2 O s
Vector 99 Occ=0.000000D+00 E= 1.063223D+00
MO Center= 2.8D-02, 3.3D-02, 1.9D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.649703 2 O s 101 -5.064874 4 C s
39 -4.358817 2 O s 126 -4.374405 5 O s
97 -3.955647 4 C s 99 3.888660 4 C py
16 3.435607 1 C py 93 2.952565 4 C s
14 2.914011 1 C s 156 2.823189 6 N px
Vector 100 Occ=0.000000D+00 E= 1.071949D+00
MO Center= -1.3D-01, 4.0D-01, 1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.751139 5 O s 43 5.581476 2 O s
99 -5.424086 4 C py 188 -3.813539 7 N s
126 3.118678 5 O s 128 -2.942147 5 O py
160 2.662213 6 N px 12 2.548346 1 C py
226 -2.307159 10 H s 16 2.279913 1 C py
Vector 101 Occ=0.000000D+00 E= 1.092026D+00
MO Center= -4.5D-01, 6.4D-02, -2.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.648965 7 N s 188 4.952902 7 N s
97 4.613323 4 C s 159 -4.495443 6 N s
101 4.444611 4 C s 68 -3.948721 3 N s
99 -3.936809 4 C py 11 -3.573400 1 C px
156 3.027994 6 N px 14 -2.969247 1 C s
Vector 102 Occ=0.000000D+00 E= 1.102329D+00
MO Center= -6.6D-01, -6.9D-01, -6.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.157934 7 N s 101 6.593948 4 C s
159 -6.420848 6 N s 184 5.799925 7 N s
14 -5.037590 1 C s 43 -4.750121 2 O s
16 -4.646899 1 C py 11 -4.127768 1 C px
156 3.418062 6 N px 68 -3.312962 3 N s
Vector 103 Occ=0.000000D+00 E= 1.112430D+00
MO Center= -4.8D-01, -3.5D-01, -2.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.087488 7 N s 10 -7.164001 1 C s
101 -4.805740 4 C s 69 4.580367 3 N px
97 4.489441 4 C s 14 3.964247 1 C s
16 3.402876 1 C py 185 -2.801429 7 N px
103 2.620952 4 C py 155 -2.598399 6 N s
Vector 104 Occ=0.000000D+00 E= 1.152621D+00
MO Center= -7.2D-01, -1.2D+00, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.818906 2 O pz 10 1.807106 1 C s
71 -1.531742 3 N pz 68 -1.515626 3 N s
17 -1.198474 1 C pz 46 1.148134 2 O pz
184 -1.128994 7 N s 115 -1.026493 4 C dyz
72 -0.920420 3 N s 100 0.853783 4 C pz
Vector 105 Occ=0.000000D+00 E= 1.181426D+00
MO Center= -4.3D-01, 8.6D-01, -9.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.346589 2 O s 184 -6.610660 7 N s
11 4.510094 1 C px 126 3.943594 5 O s
130 -3.840509 5 O s 12 3.729886 1 C py
14 2.470671 1 C s 97 2.167207 4 C s
226 -2.027292 10 H s 155 1.884138 6 N s
Vector 106 Occ=0.000000D+00 E= 1.199368D+00
MO Center= -3.3D-01, -1.2D-01, -1.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.334671 4 C s 68 -11.959551 3 N s
155 -8.247098 6 N s 184 7.894109 7 N s
11 -6.511535 1 C px 99 -5.200882 4 C py
72 -5.090565 3 N s 69 -4.520380 3 N px
156 4.137116 6 N px 188 2.922112 7 N s
Vector 107 Occ=0.000000D+00 E= 1.216261D+00
MO Center= -2.7D-02, 5.8D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.161360 1 C s 184 -3.982488 7 N s
157 -2.766576 6 N py 188 -2.186446 7 N s
6 -2.074846 1 C s 99 2.064565 4 C py
29 -1.840825 1 C dzz 74 1.698738 3 N py
155 1.527716 6 N s 102 1.507579 4 C px
Vector 108 Occ=0.000000D+00 E= 1.225959D+00
MO Center= -2.9D-01, 1.4D+00, -1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.581455 1 C s 97 5.190094 4 C s
68 -5.139298 3 N s 72 -2.426997 3 N s
155 -2.034886 6 N s 12 2.013973 1 C py
14 1.952397 1 C s 156 1.922140 6 N px
11 -1.800599 1 C px 129 -1.677726 5 O pz
Vector 109 Occ=0.000000D+00 E= 1.247882D+00
MO Center= 5.5D-02, 1.3D+00, -7.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.691511 1 C s 188 -4.496416 7 N s
14 3.429042 1 C s 68 -3.406577 3 N s
159 3.157468 6 N s 39 -2.850156 2 O s
126 2.853724 5 O s 101 -2.798709 4 C s
184 2.464296 7 N s 70 2.236811 3 N py
Vector 110 Occ=0.000000D+00 E= 1.260039D+00
MO Center= -5.8D-02, 7.2D-01, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.679072 1 C s 97 3.196795 4 C s
72 -3.108006 3 N s 101 2.422824 4 C s
155 -2.362804 6 N s 157 -2.291676 6 N py
127 -1.768497 5 O px 11 -1.721838 1 C px
98 1.579768 4 C px 6 -1.562068 1 C s
Vector 111 Occ=0.000000D+00 E= 1.300311D+00
MO Center= -6.9D-01, -2.3D-02, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.030346 4 C s 159 -9.001791 6 N s
39 8.206544 2 O s 188 7.758486 7 N s
126 -7.636476 5 O s 10 -6.173464 1 C s
70 -5.899171 3 N py 11 5.078231 1 C px
12 5.070442 1 C py 184 -4.889350 7 N s
Vector 112 Occ=0.000000D+00 E= 1.326007D+00
MO Center= -1.0D-01, -2.6D-01, -2.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 11.557979 1 C py 39 9.846966 2 O s
97 -8.558657 4 C s 10 7.925215 1 C s
68 -6.235361 3 N s 126 -4.682632 5 O s
70 4.392719 3 N py 188 -4.098229 7 N s
159 3.659707 6 N s 69 -3.571157 3 N px
Vector 113 Occ=0.000000D+00 E= 1.347269D+00
MO Center= 3.2D-01, 1.4D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.772962 1 C s 184 9.895511 7 N s
159 7.793361 6 N s 157 6.907957 6 N py
126 5.415189 5 O s 188 -5.307682 7 N s
99 -5.207968 4 C py 155 -5.022729 6 N s
97 -4.969500 4 C s 68 -4.287213 3 N s
Vector 114 Occ=0.000000D+00 E= 1.372351D+00
MO Center= 3.1D-01, 1.6D-01, 8.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.528325 4 C s 184 -5.381849 7 N s
157 -4.358594 6 N py 159 -4.215785 6 N s
98 3.870536 4 C px 12 3.485560 1 C py
69 -2.537748 3 N px 70 2.331530 3 N py
186 -2.178241 7 N py 39 2.014056 2 O s
Vector 115 Occ=0.000000D+00 E= 1.417708D+00
MO Center= -2.2D-01, -1.5D+00, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.482580 1 C s 39 6.373198 2 O s
6 -4.365857 1 C s 97 4.320404 4 C s
11 4.046291 1 C px 184 -3.559669 7 N s
27 -3.441585 1 C dyy 101 3.387482 4 C s
99 -3.213292 4 C py 24 -3.100936 1 C dxx
Vector 116 Occ=0.000000D+00 E= 1.424991D+00
MO Center= -5.0D-01, -1.6D-01, -9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.638800 1 C s 99 5.458519 4 C py
68 4.688168 3 N s 97 4.705308 4 C s
126 -4.459538 5 O s 101 3.722753 4 C s
130 -3.529575 5 O s 43 -3.462333 2 O s
216 -2.960069 9 H s 6 -2.873658 1 C s
Vector 117 Occ=0.000000D+00 E= 1.436365D+00
MO Center= -1.1D-01, 6.0D-01, -2.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.890938 4 C s 99 7.812001 4 C py
126 -6.926084 5 O s 10 6.702858 1 C s
155 5.478244 6 N s 184 -4.577098 7 N s
130 -4.456596 5 O s 69 4.152173 3 N px
226 -3.975888 10 H s 216 3.859708 9 H s
Vector 118 Occ=0.000000D+00 E= 1.459812D+00
MO Center= -2.3D-01, 2.8D-01, 2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.847848 1 C s 99 6.451473 4 C py
68 5.058606 3 N s 126 -4.798006 5 O s
6 -2.752601 1 C s 130 -2.747712 5 O s
188 -2.708186 7 N s 72 2.499456 3 N s
226 2.291007 10 H s 161 -2.205146 6 N py
Vector 119 Occ=0.000000D+00 E= 1.507626D+00
MO Center= -3.8D-01, -3.5D-02, -5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.602520 5 O s 155 -8.912389 6 N s
99 -8.714102 4 C py 184 7.926361 7 N s
159 -6.948263 6 N s 98 4.254728 4 C px
156 3.752411 6 N px 10 -3.437623 1 C s
130 3.052728 5 O s 12 -3.031742 1 C py
Vector 120 Occ=0.000000D+00 E= 1.527275D+00
MO Center= 1.6D-01, 3.1D-01, 6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.115728 4 C s 93 -4.840755 4 C s
101 4.347956 4 C s 72 -4.307916 3 N s
114 -4.043503 4 C dyy 156 -3.732777 6 N px
184 3.711994 7 N s 111 -3.679475 4 C dxx
157 3.620089 6 N py 116 -3.278284 4 C dzz
Vector 121 Occ=0.000000D+00 E= 1.560754D+00
MO Center= -2.2D-01, 5.8D-01, -4.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.200519 6 N s 126 7.047049 5 O s
97 6.283832 4 C s 188 5.483988 7 N s
70 5.380500 3 N py 101 5.030785 4 C s
11 -4.722021 1 C px 72 -4.466258 3 N s
93 -4.483224 4 C s 39 -4.176945 2 O s
Vector 122 Occ=0.000000D+00 E= 1.579357D+00
MO Center= -2.0D-01, -3.2D-01, -6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.607340 4 C s 68 -11.874566 3 N s
10 11.170642 1 C s 72 -9.349058 3 N s
99 -9.337821 4 C py 69 -7.599186 3 N px
155 -6.274539 6 N s 156 5.704394 6 N px
14 4.779969 1 C s 126 4.602143 5 O s
Vector 123 Occ=0.000000D+00 E= 1.583196D+00
MO Center= -1.2D-01, 1.4D-01, -3.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.400220 6 N s 70 -4.911923 3 N py
101 -4.674064 4 C s 14 4.516278 1 C s
188 -4.300338 7 N s 97 -4.117174 4 C s
126 -4.113057 5 O s 98 -3.472845 4 C px
10 3.205212 1 C s 93 3.105644 4 C s
Vector 124 Occ=0.000000D+00 E= 1.588047D+00
MO Center= 1.6D-01, -2.8D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.170297 4 C s 10 -3.675116 1 C s
126 3.076653 5 O s 14 -2.932562 1 C s
188 2.777741 7 N s 159 -2.659204 6 N s
101 2.596670 4 C s 99 -2.583514 4 C py
155 -2.446925 6 N s 93 -2.031935 4 C s
Vector 125 Occ=0.000000D+00 E= 1.607100D+00
MO Center= 8.8D-02, 3.8D-01, -5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.839732 4 C s 99 -7.264525 4 C py
155 -7.101813 6 N s 156 7.028540 6 N px
126 5.179354 5 O s 160 4.851840 6 N px
226 -4.552726 10 H s 225 -4.462229 10 H s
188 4.379888 7 N s 10 -4.273219 1 C s
Vector 126 Occ=0.000000D+00 E= 1.641833D+00
MO Center= 8.0D-02, 2.1D-02, 2.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.677598 3 N s 155 -6.099391 6 N s
184 -5.826522 7 N s 69 4.983809 3 N px
11 3.766732 1 C px 126 -3.564114 5 O s
156 3.513312 6 N px 215 3.211725 9 H s
188 -3.118529 7 N s 99 2.928641 4 C py
Vector 127 Occ=0.000000D+00 E= 1.719800D+00
MO Center= 5.9D-01, 1.1D-01, 9.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.828568 3 N s 97 -1.598607 4 C s
202 1.519890 7 N dyz 173 1.454368 6 N dyz
99 1.386967 4 C py 155 1.391622 6 N s
70 -1.379182 3 N py 171 1.370614 6 N dxz
126 -1.354469 5 O s 187 1.247695 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.743819D+00
MO Center= -1.7D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.770786 3 N s 12 -6.202118 1 C py
69 5.228768 3 N px 39 -4.157939 2 O s
184 4.018522 7 N s 10 -3.896196 1 C s
72 3.256677 3 N s 156 -3.148208 6 N px
155 2.860906 6 N s 215 2.755679 9 H s
Vector 129 Occ=0.000000D+00 E= 1.828799D+00
MO Center= 1.9D-01, 2.6D-01, 2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.480719 3 N s 97 -8.131754 4 C s
10 -5.349444 1 C s 159 4.269130 6 N s
184 3.354269 7 N s 155 3.159292 6 N s
70 -2.969996 3 N py 98 -2.967488 4 C px
69 2.655818 3 N px 157 2.565125 6 N py
Vector 130 Occ=0.000000D+00 E= 1.850757D+00
MO Center= -4.8D-01, -2.1D-01, -3.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.239046 4 C dxz 55 1.180263 2 O dxz
142 1.067277 5 O dxz 184 1.062275 7 N s
26 -0.856246 1 C dxz 57 -0.719221 2 O dyz
10 -0.643955 1 C s 71 -0.631390 3 N pz
185 -0.633455 7 N px 173 0.593535 6 N dyz
Vector 131 Occ=0.000000D+00 E= 1.885226D+00
MO Center= -1.9D-02, 4.5D-02, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.324249 7 N s 10 -9.254850 1 C s
68 6.024827 3 N s 14 -5.987761 1 C s
101 5.261551 4 C s 69 4.990067 3 N px
11 -4.934606 1 C px 185 -3.964533 7 N px
12 -3.925463 1 C py 72 3.785564 3 N s
Vector 132 Occ=0.000000D+00 E= 1.936220D+00
MO Center= 2.5D-01, -4.5D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.783230 7 N s 155 -8.245131 6 N s
68 -5.826055 3 N s 186 5.744751 7 N py
157 5.134426 6 N py 97 5.074219 4 C s
99 -4.653561 4 C py 10 -4.131304 1 C s
180 -3.571297 7 N s 14 3.116451 1 C s
Vector 133 Occ=0.000000D+00 E= 1.955726D+00
MO Center= -1.0D-01, 8.9D-02, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.068756 3 N s 184 4.439744 7 N s
155 3.201270 6 N s 12 -3.033527 1 C py
87 -2.797646 3 N dzz 72 -2.640343 3 N s
64 -2.201574 3 N s 215 -2.176829 9 H s
24 -2.081258 1 C dxx 27 -2.077967 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.011820D+00
MO Center= 2.0D-01, -6.5D-03, 4.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.910433 6 N s 184 -11.782413 7 N s
11 5.621203 1 C px 185 4.649606 7 N px
68 3.926156 3 N s 98 -3.137359 4 C px
156 -3.024241 6 N px 10 2.431508 1 C s
101 2.407435 4 C s 97 -2.369157 4 C s
Vector 135 Occ=0.000000D+00 E= 2.022565D+00
MO Center= -9.5D-02, -7.4D-02, 1.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.888894 6 N s 159 -5.383308 6 N s
68 -3.218951 3 N s 184 -3.206494 7 N s
188 3.178476 7 N s 101 2.376079 4 C s
72 2.082489 3 N s 14 -1.860033 1 C s
186 -1.644331 7 N py 113 -1.536434 4 C dxz
Vector 136 Occ=0.000000D+00 E= 2.028454D+00
MO Center= 4.7D-01, 1.4D-01, 7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.730503 6 N s 159 -12.984706 6 N s
188 7.861080 7 N s 68 -5.548272 3 N s
101 5.560939 4 C s 72 4.062748 3 N s
14 -3.915340 1 C s 225 -3.770985 10 H s
161 3.568120 6 N py 160 3.044470 6 N px
Vector 137 Occ=0.000000D+00 E= 2.051629D+00
MO Center= -5.6D-01, -1.1D+00, 3.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.255763 1 C dyz 57 1.715610 2 O dyz
26 1.531487 1 C dxz 84 -1.296070 3 N dxz
115 -1.049189 4 C dyz 42 0.955087 2 O pz
73 0.939960 3 N px 160 0.910052 6 N px
155 0.880263 6 N s 216 0.814780 9 H s
Vector 138 Occ=0.000000D+00 E= 2.107820D+00
MO Center= 1.9D-01, -3.4D-01, 6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.889248 3 N s 10 -4.952122 1 C s
184 3.391647 7 N s 99 3.284246 4 C py
157 -3.172959 6 N py 186 -2.831349 7 N py
185 -2.801639 7 N px 201 -2.681588 7 N dyy
159 -2.340118 6 N s 188 2.237155 7 N s
Vector 139 Occ=0.000000D+00 E= 2.147665D+00
MO Center= -4.7D-02, -1.1D-01, 4.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.462709 9 H s 39 -5.736639 2 O s
72 5.500780 3 N s 159 5.458434 6 N s
188 -5.464517 7 N s 225 4.321369 10 H s
114 3.996298 4 C dyy 82 -3.625894 3 N dxx
184 3.490003 7 N s 126 -3.391020 5 O s
Vector 140 Occ=0.000000D+00 E= 2.174098D+00
MO Center= -1.7D-01, -4.0D-01, -6.1D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.084252 7 N s 39 5.284307 2 O s
114 4.618032 4 C dyy 205 -4.225634 8 H s
225 3.664534 10 H s 68 3.127053 3 N s
40 3.087582 2 O px 126 -2.858122 5 O s
27 -2.827403 1 C dyy 155 -2.829797 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209223D+00
MO Center= 2.3D-01, -7.3D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.702961 7 N s 188 -8.430664 7 N s
155 -6.374292 6 N s 159 4.400615 6 N s
68 -4.138665 3 N s 25 4.043714 1 C dxy
180 -3.620014 7 N s 14 3.528740 1 C s
203 -3.017871 7 N dzz 198 -2.935408 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.231234D+00
MO Center= -1.6D-01, 1.4D+00, -2.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.077485 4 C dyz 144 1.974442 5 O dyz
155 1.869737 6 N s 225 -1.748102 10 H s
12 1.590849 1 C py 114 -1.302416 4 C dyy
159 -1.269100 6 N s 129 -1.229921 5 O pz
43 1.194632 2 O s 184 -1.089252 7 N s
Vector 143 Occ=0.000000D+00 E= 2.243188D+00
MO Center= 3.1D-01, -9.1D-02, 7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.294733 7 N s 184 -4.760090 7 N s
215 3.125833 9 H s 14 -2.908266 1 C s
130 -2.604516 5 O s 43 -2.547506 2 O s
12 -2.522493 1 C py 225 2.399371 10 H s
159 -2.243636 6 N s 99 2.150941 4 C py
Vector 144 Occ=0.000000D+00 E= 2.378090D+00
MO Center= 2.3D-02, 3.4D-01, -1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.103468 6 N s 215 4.978639 9 H s
225 -4.897998 10 H s 72 -4.162967 3 N s
82 -3.889451 3 N dxx 188 -3.596339 7 N s
155 -3.565945 6 N s 169 3.580927 6 N dxx
112 3.546954 4 C dxy 151 3.087562 6 N s
Vector 145 Occ=0.000000D+00 E= 2.391681D+00
MO Center= -3.2D-01, -8.5D-01, 5.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.307814 6 N s 155 -5.650538 6 N s
205 5.524959 8 H s 39 -5.386365 2 O s
188 -4.747392 7 N s 68 -3.003098 3 N s
10 2.973039 1 C s 70 2.800139 3 N py
101 -2.425652 4 C s 215 -2.243363 9 H s
Vector 146 Occ=0.000000D+00 E= 2.541630D+00
MO Center= -2.5D-01, -1.0D+00, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.755909 2 O s 12 4.101460 1 C py
225 -3.634776 10 H s 41 3.470890 2 O py
11 2.656454 1 C px 156 2.523299 6 N px
6 -2.485382 1 C s 27 -2.472810 1 C dyy
40 2.392985 2 O px 157 2.387690 6 N py
Vector 147 Occ=0.000000D+00 E= 2.592988D+00
MO Center= -4.1D-01, -1.2D+00, 8.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.105290 2 O s 25 -4.131162 1 C dxy
12 3.074911 1 C py 14 2.270632 1 C s
205 -2.216421 8 H s 184 2.126895 7 N s
41 2.037251 2 O py 24 -1.903836 1 C dxx
101 -1.797624 4 C s 68 -1.737943 3 N s
Vector 148 Occ=0.000000D+00 E= 2.668672D+00
MO Center= 3.9D-02, 1.3D+00, -7.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.071118 4 C dxy 159 -3.793620 6 N s
188 3.081135 7 N s 25 3.033995 1 C dxy
126 2.705204 5 O s 14 -2.363196 1 C s
101 2.303473 4 C s 155 2.247667 6 N s
39 -1.945850 2 O s 172 -1.856922 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.713437D+00
MO Center= -2.6D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.955259 5 O s 99 -7.434798 4 C py
128 -6.195250 5 O py 39 -6.127034 2 O s
184 5.055999 7 N s 12 -4.572973 1 C py
93 -4.578970 4 C s 155 -4.565027 6 N s
114 -4.104904 4 C dyy 97 -3.368880 4 C s
Vector 150 Occ=0.000000D+00 E= 2.811158D+00
MO Center= -6.4D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.499179 4 C s 68 -4.456841 3 N s
14 -4.340139 1 C s 16 -4.195820 1 C py
39 3.573162 2 O s 43 -3.529625 2 O s
188 2.994342 7 N s 10 2.717279 1 C s
72 2.539814 3 N s 159 -2.455009 6 N s
Vector 151 Occ=0.000000D+00 E= 2.891538D+00
MO Center= -2.5D-01, -6.0D-01, 4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.692884 1 C pz 5 -1.187462 1 C pz
73 -1.009443 3 N px 160 -0.933246 6 N px
216 -0.803769 9 H s 10 0.791329 1 C s
69 -0.792493 3 N px 226 0.754244 10 H s
96 0.741007 4 C pz 215 -0.700969 9 H s
Vector 152 Occ=0.000000D+00 E= 2.916123D+00
MO Center= -1.8D-01, 7.8D-01, -7.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.712329 4 C pz 92 -1.168205 4 C pz
39 0.846328 2 O s 100 -0.835891 4 C pz
9 -0.773679 1 C pz 144 0.619163 5 O dyz
73 -0.598566 3 N px 160 -0.566029 6 N px
5 0.520126 1 C pz 70 -0.477518 3 N py
Vector 153 Occ=0.000000D+00 E= 3.069734D+00
MO Center= -1.3D-01, 5.0D-01, -4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.683833 7 N s 69 4.532854 3 N px
215 4.512148 9 H s 225 -4.302933 10 H s
159 -4.028363 6 N s 156 3.773268 6 N px
188 2.648963 7 N s 72 2.350152 3 N s
11 -2.300566 1 C px 101 2.170227 4 C s
Vector 154 Occ=0.000000D+00 E= 3.197776D+00
MO Center= -5.7D-01, 6.5D-01, -9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.430437 5 O s 39 4.994172 2 O s
43 -3.169831 2 O s 143 -2.206548 5 O dyy
99 -2.157314 4 C py 140 -2.075927 5 O dxx
145 -2.051065 5 O dzz 130 -1.908724 5 O s
184 -1.844826 7 N s 155 -1.778822 6 N s
Vector 155 Occ=0.000000D+00 E= 3.224887D+00
MO Center= -4.2D-01, -9.7D-02, -2.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.167913 5 O s 39 -5.417333 2 O s
12 -3.078995 1 C py 69 2.701177 3 N px
72 2.694087 3 N s 114 -2.676981 4 C dyy
159 2.593667 6 N s 156 -2.173612 6 N px
225 1.995592 10 H s 93 -1.969045 4 C s
Vector 156 Occ=0.000000D+00 E= 3.245706D+00
MO Center= -3.1D-01, 1.6D-01, -1.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.551302 5 O s 39 -4.773225 2 O s
184 3.715924 7 N s 99 -3.589947 4 C py
155 -3.001907 6 N s 72 -2.161477 3 N s
68 -2.061894 3 N s 157 1.903461 6 N py
14 1.862423 1 C s 69 -1.827777 3 N px
Vector 157 Occ=0.000000D+00 E= 3.270067D+00
MO Center= -8.6D-02, -5.6D-02, 2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.927713 5 O s 184 4.837155 7 N s
39 -3.917450 2 O s 99 -3.931432 4 C py
155 -3.477537 6 N s 156 2.634324 6 N px
68 -2.526581 3 N s 225 -2.430607 10 H s
72 -2.329379 3 N s 157 2.328107 6 N py
Vector 158 Occ=0.000000D+00 E= 3.292977D+00
MO Center= -2.4D-01, 1.3D-01, -2.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.661912 2 O s 69 2.155437 3 N px
215 1.705100 9 H s 72 1.592253 3 N s
99 1.571995 4 C py 184 -1.578520 7 N s
126 -1.475865 5 O s 155 1.362190 6 N s
22 -1.235500 1 C dyz 114 -1.097044 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.334906D+00
MO Center= -2.0D-01, 3.8D-01, -3.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.988116 7 N s 39 -1.611999 2 O s
11 -1.458228 1 C px 155 -1.391353 6 N s
10 -1.329344 1 C s 107 1.323573 4 C dxz
113 -1.126012 4 C dxz 99 -0.945086 4 C py
157 0.931337 6 N py 22 -0.866133 1 C dyz
Vector 160 Occ=0.000000D+00 E= 3.401430D+00
MO Center= -2.8D-01, 4.0D-01, -6.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.128722 4 C s 68 -3.793133 3 N s
155 -3.104100 6 N s 99 -3.085542 4 C py
184 2.997040 7 N s 10 -2.550752 1 C s
11 -1.995739 1 C px 130 1.513541 5 O s
159 -1.476872 6 N s 95 1.438635 4 C py
Vector 161 Occ=0.000000D+00 E= 3.442829D+00
MO Center= -1.1D-01, 1.2D-01, -4.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.624710 1 C s 184 -3.420611 7 N s
126 -2.705488 5 O s 97 2.183038 4 C s
155 2.061295 6 N s 68 -1.921364 3 N s
159 -1.887265 6 N s 39 1.611142 2 O s
101 1.529147 4 C s 12 1.346571 1 C py
Vector 162 Occ=0.000000D+00 E= 3.445278D+00
MO Center= -1.8D-01, 3.6D-01, -1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.026148 7 N s 126 2.532365 5 O s
10 -2.274117 1 C s 99 -1.860727 4 C py
155 -1.771185 6 N s 39 -1.560588 2 O s
11 -1.465968 1 C px 109 1.364779 4 C dyz
115 -1.176378 4 C dyz 12 -1.060582 1 C py
Vector 163 Occ=0.000000D+00 E= 3.464730D+00
MO Center= -2.4D-01, 2.6D-01, -3.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.052460 6 N s 97 -3.286438 4 C s
156 -2.527234 6 N px 98 -1.904074 4 C px
112 1.827937 4 C dxy 99 1.726972 4 C py
25 1.628286 1 C dxy 10 -1.606600 1 C s
225 1.592576 10 H s 184 -1.576688 7 N s
Vector 164 Occ=0.000000D+00 E= 3.529477D+00
MO Center= -2.4D-01, 4.2D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.852713 3 N s 112 -2.665722 4 C dxy
97 -2.649297 4 C s 69 2.451032 3 N px
99 2.213113 4 C py 98 2.081941 4 C px
94 1.997085 4 C px 70 1.849613 3 N py
39 1.736341 2 O s 27 -1.699611 1 C dyy
Vector 165 Occ=0.000000D+00 E= 3.573797D+00
MO Center= 1.8D-02, 1.4D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.730857 3 N s 155 3.730443 6 N s
10 -3.216267 1 C s 69 3.101600 3 N px
215 2.794225 9 H s 126 -2.536345 5 O s
68 2.483148 3 N s 99 2.072223 4 C py
159 -2.035060 6 N s 225 -1.971500 10 H s
Vector 166 Occ=0.000000D+00 E= 3.618899D+00
MO Center= -1.6D-01, -3.2D-01, 3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.366533 1 C s 97 -3.170620 4 C s
70 2.648058 3 N py 99 2.098859 4 C py
215 2.001961 9 H s 7 -1.577647 1 C px
12 1.571617 1 C py 184 1.429029 7 N s
69 1.397418 3 N px 155 1.367567 6 N s
Vector 167 Occ=0.000000D+00 E= 3.667735D+00
MO Center= -5.7D-02, -3.3D-01, 5.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.952133 7 N s 39 5.589747 2 O s
159 4.823513 6 N s 126 -4.452670 5 O s
10 4.338889 1 C s 188 -4.314594 7 N s
155 4.045922 6 N s 12 3.555212 1 C py
25 -3.468860 1 C dxy 185 2.704257 7 N px
Vector 168 Occ=0.000000D+00 E= 3.676140D+00
MO Center= 2.9D-01, 2.7D-01, 3.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.373258 1 C s 184 -1.757617 7 N s
188 -1.696865 7 N s 159 1.252975 6 N s
126 -1.173610 5 O s 155 1.044243 6 N s
216 -0.971517 9 H s 6 -0.919197 1 C s
99 0.889491 4 C py 73 -0.867523 3 N px
Vector 169 Occ=0.000000D+00 E= 3.691509D+00
MO Center= -3.5D-01, 1.3D-02, -4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.618647 2 O s 10 -2.192031 1 C s
8 2.056291 1 C py 25 -1.852065 1 C dxy
126 1.753299 5 O s 95 -1.557039 4 C py
215 1.549551 9 H s 68 -1.462090 3 N s
184 -1.417224 7 N s 97 -1.400399 4 C s
Vector 170 Occ=0.000000D+00 E= 3.757044D+00
MO Center= -3.0D-01, -2.6D+00, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.204732 8 H pz 213 -0.703035 8 H pz
26 0.619411 1 C dxz 69 -0.454034 3 N px
10 0.405349 1 C s 184 -0.377483 7 N s
215 -0.337271 9 H s 17 -0.334692 1 C pz
28 -0.330278 1 C dyz 46 0.326144 2 O pz
Vector 171 Occ=0.000000D+00 E= 3.791160D+00
MO Center= -3.6D-02, 3.1D-01, -7.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.576428 6 N s 97 2.471334 4 C s
99 -1.929723 4 C py 126 1.815368 5 O s
156 1.708201 6 N px 159 -1.559576 6 N s
68 -1.513206 3 N s 184 1.290032 7 N s
10 1.260245 1 C s 25 1.164463 1 C dxy
Vector 172 Occ=0.000000D+00 E= 3.839290D+00
MO Center= -4.3D-01, 8.1D-02, -4.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.286491 3 N s 99 4.136884 4 C py
97 -3.829299 4 C s 126 -3.700260 5 O s
69 3.669297 3 N px 155 3.527284 6 N s
10 -3.161597 1 C s 72 3.132567 3 N s
12 -2.173235 1 C py 156 -2.102428 6 N px
Vector 173 Occ=0.000000D+00 E= 3.923777D+00
MO Center= 2.9D-01, 3.4D-01, 2.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.623146 7 N s 39 -2.942815 2 O s
97 2.947084 4 C s 12 -2.317310 1 C py
10 -2.213480 1 C s 188 2.053697 7 N s
111 -1.807259 4 C dxx 112 -1.737807 4 C dxy
93 -1.676454 4 C s 226 -1.648204 10 H s
Vector 174 Occ=0.000000D+00 E= 3.966204D+00
MO Center= 1.0D+00, -1.4D-01, 1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.259153 4 C s 99 -1.809223 4 C py
155 -1.705626 6 N s 68 -1.586205 3 N s
156 1.329975 6 N px 69 -1.294000 3 N px
126 1.295167 5 O s 72 -1.191873 3 N s
183 -1.128647 7 N pz 10 1.118110 1 C s
Vector 175 Occ=0.000000D+00 E= 4.038554D+00
MO Center= -3.4D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.336887 3 N s 184 -3.216942 7 N s
155 2.646967 6 N s 99 2.066472 4 C py
11 2.053399 1 C px 188 -1.958433 7 N s
70 -1.785098 3 N py 12 -1.685459 1 C py
69 1.537268 3 N px 159 1.455210 6 N s
Vector 176 Occ=0.000000D+00 E= 4.050150D+00
MO Center= -2.6D-01, 1.1D-01, -6.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.970134 1 C dxy 39 -1.770078 2 O s
68 1.774104 3 N s 216 1.540242 9 H s
73 1.442429 3 N px 12 -1.257021 1 C py
69 1.259080 3 N px 226 -1.129283 10 H s
71 0.931195 3 N pz 97 -0.895736 4 C s
Vector 177 Occ=0.000000D+00 E= 4.077814D+00
MO Center= -5.1D-01, -3.2D-02, -4.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.343125 1 C s 25 2.169311 1 C dxy
68 -2.118117 3 N s 97 1.859338 4 C s
155 -1.457278 6 N s 72 -1.443703 3 N s
99 -1.376258 4 C py 69 -1.328607 3 N px
39 -1.280284 2 O s 14 1.183390 1 C s
Vector 178 Occ=0.000000D+00 E= 4.101673D+00
MO Center= 7.7D-01, 1.5D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.823137 3 N s 155 1.659450 6 N s
156 -1.440713 6 N px 99 1.431031 4 C py
12 -1.394603 1 C py 98 -1.396220 4 C px
126 -1.340231 5 O s 158 -1.256546 6 N pz
39 -1.231403 2 O s 97 -1.064862 4 C s
Vector 179 Occ=0.000000D+00 E= 4.128213D+00
MO Center= 2.3D-01, 7.5D-02, 3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.469044 7 N s 157 2.680579 6 N py
39 -2.103362 2 O s 12 -1.966993 1 C py
98 -1.733242 4 C px 70 -1.437480 3 N py
186 1.377821 7 N py 188 1.361960 7 N s
82 -1.191923 3 N dxx 25 1.162677 1 C dxy
Vector 180 Occ=0.000000D+00 E= 4.173804D+00
MO Center= -4.5D-01, -8.4D-01, 5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.895349 4 C py 68 3.855008 3 N s
155 3.478570 6 N s 184 -3.278518 7 N s
159 3.204682 6 N s 97 -3.105980 4 C s
126 -3.115254 5 O s 188 -2.488111 7 N s
72 2.251453 3 N s 156 -1.805896 6 N px
Vector 181 Occ=0.000000D+00 E= 4.223164D+00
MO Center= 4.4D-01, 1.5D-01, 7.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.664015 6 N s 68 3.115786 3 N s
184 2.198828 7 N s 93 -2.086392 4 C s
114 -1.991074 4 C dyy 111 -1.953012 4 C dxx
159 -1.916073 6 N s 101 1.896714 4 C s
156 -1.802305 6 N px 69 1.732103 3 N px
Vector 182 Occ=0.000000D+00 E= 4.312801D+00
MO Center= 4.0D-01, 2.3D-02, 8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.289813 3 N s 97 -4.992586 4 C s
69 3.537196 3 N px 155 3.116548 6 N s
156 -2.634652 6 N px 99 2.530854 4 C py
10 -2.224035 1 C s 72 1.825745 3 N s
98 -1.802690 4 C px 70 -1.748049 3 N py
Vector 183 Occ=0.000000D+00 E= 4.318264D+00
MO Center= -7.9D-01, -3.5D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.054035 4 C s 114 2.682501 4 C dyy
11 2.552682 1 C px 156 2.343882 6 N px
184 -2.343254 7 N s 39 2.299585 2 O s
68 -2.270522 3 N s 70 -2.186688 3 N py
99 -1.932155 4 C py 155 -1.795468 6 N s
Vector 184 Occ=0.000000D+00 E= 4.870166D+00
MO Center= 1.4D-01, -5.9D-02, 4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.274041 3 N dyz 184 -1.220716 7 N s
167 0.921816 6 N dyz 86 -0.886297 3 N dyz
196 0.802627 7 N dyz 173 -0.797109 6 N dyz
11 0.754617 1 C px 194 0.715085 7 N dxz
202 -0.672364 7 N dyz 185 0.634896 7 N px
Vector 185 Occ=0.000000D+00 E= 4.908259D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.155530 6 N dxz 167 -1.032977 6 N dyz
194 0.984994 7 N dxz 184 -0.901132 7 N s
155 -0.879991 6 N s 171 -0.877887 6 N dxz
200 -0.719955 7 N dxz 173 0.704680 6 N dyz
69 -0.673378 3 N px 73 -0.627701 3 N px
Vector 186 Occ=0.000000D+00 E= 4.916283D+00
MO Center= 6.4D-01, -5.5D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.663440 7 N s 6 -3.094372 1 C s
24 -2.506713 1 C dxx 27 -2.010765 1 C dyy
185 -1.937664 7 N px 68 -1.837460 3 N s
181 -1.845174 7 N px 7 -1.641326 1 C px
198 1.637998 7 N dxx 97 1.597973 4 C s
Vector 187 Occ=0.000000D+00 E= 4.951616D+00
MO Center= 6.1D-01, -6.1D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.523254 7 N dyz 10 -1.202015 1 C s
202 -1.186532 7 N dyz 194 -0.785994 7 N dxz
86 0.654487 3 N dyz 80 -0.627993 3 N dyz
6 0.620260 1 C s 155 -0.603174 6 N s
93 -0.552237 4 C s 184 0.527476 7 N s
Vector 188 Occ=0.000000D+00 E= 4.970777D+00
MO Center= 2.1D-01, 7.4D-02, 4.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -2.946230 4 C s 10 2.801929 1 C s
155 2.500368 6 N s 184 -2.096875 7 N s
93 1.469394 4 C s 66 -1.281705 3 N py
6 -1.199500 1 C s 95 -1.164715 4 C py
83 -1.148211 3 N dxy 157 -1.135072 6 N py
Vector 189 Occ=0.000000D+00 E= 5.005103D+00
MO Center= 8.0D-02, 2.9D-01, 1.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.708403 1 C s 97 -1.461980 4 C s
167 1.066660 6 N dyz 80 -0.965006 3 N dyz
155 0.913372 6 N s 173 -0.891350 6 N dyz
78 -0.789445 3 N dxz 84 0.786338 3 N dxz
86 0.780018 3 N dyz 184 -0.764475 7 N s
Vector 190 Occ=0.000000D+00 E= 5.037323D+00
MO Center= -7.2D-01, -1.1D-01, -8.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.600906 3 N s 78 -1.482817 3 N dxz
184 1.415783 7 N s 84 1.381309 3 N dxz
10 -1.293767 1 C s 69 1.170545 3 N px
80 0.787833 3 N dyz 86 -0.702383 3 N dyz
70 -0.654793 3 N py 215 0.637435 9 H s
Vector 191 Occ=0.000000D+00 E= 5.073178D+00
MO Center= 5.8D-01, 3.9D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.655286 3 N s 10 -1.433539 1 C s
165 -1.363203 6 N dxz 171 1.275002 6 N dxz
184 1.074325 7 N s 200 -0.981552 7 N dxz
194 0.961229 7 N dxz 97 -0.917753 4 C s
155 0.738325 6 N s 26 -0.643136 1 C dxz
Vector 192 Occ=0.000000D+00 E= 5.092346D+00
MO Center= 1.3D-01, 2.9D-01, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.904206 3 N s 184 3.550737 7 N s
188 -2.425688 7 N s 97 -2.395128 4 C s
159 2.235703 6 N s 157 2.222810 6 N py
10 -1.968530 1 C s 186 1.820678 7 N py
155 -1.671381 6 N s 126 1.500622 5 O s
Vector 193 Occ=0.000000D+00 E= 5.110160D+00
MO Center= -7.0D-01, -1.3D+00, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.265422 2 O pz 34 -1.025263 2 O pz
155 -0.936891 6 N s 10 0.856416 1 C s
42 -0.815498 2 O pz 184 -0.775003 7 N s
78 0.698441 3 N dxz 84 -0.698769 3 N dxz
188 -0.655324 7 N s 25 0.606525 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.124796D+00
MO Center= -1.4D-01, 2.2D-01, -2.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.569733 7 N s 10 2.422775 1 C s
215 1.778719 9 H s 155 -1.719464 6 N s
65 1.201995 3 N px 82 -1.083485 3 N dxx
97 1.049234 4 C s 69 0.994827 3 N px
25 0.938228 1 C dxy 6 -0.870724 1 C s
Vector 195 Occ=0.000000D+00 E= 5.155710D+00
MO Center= 6.4D-01, 9.7D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.459495 3 N s 170 2.185459 6 N dxy
157 -1.934832 6 N py 155 -1.818262 6 N s
101 -1.740270 4 C s 126 -1.715365 5 O s
14 1.635733 1 C s 39 1.580386 2 O s
98 1.465884 4 C px 93 1.410051 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206299D+00
MO Center= -2.7D-01, 2.0D+00, -1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.432474 5 O pz 121 -1.158155 5 O pz
184 -0.948777 7 N s 68 -0.891173 3 N s
129 -0.846782 5 O pz 155 0.495805 6 N s
6 0.491459 1 C s 133 0.491099 5 O pz
104 -0.464981 4 C pz 171 0.463011 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.231592D+00
MO Center= 1.3D-01, 1.5D-01, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.686240 7 N s 126 1.972531 5 O s
12 -1.837551 1 C py 68 1.822104 3 N s
170 -1.818318 6 N dxy 185 -1.732680 7 N px
83 -1.676496 3 N dxy 199 -1.514553 7 N dxy
99 -1.505037 4 C py 11 -1.361202 1 C px
Vector 198 Occ=0.000000D+00 E= 5.276768D+00
MO Center= 6.2D-01, -1.4D-01, 1.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.524338 7 N s 155 5.330130 6 N s
186 -2.143334 7 N py 12 1.912621 1 C py
39 1.906464 2 O s 11 1.815704 1 C px
199 1.505980 7 N dxy 159 -1.404453 6 N s
97 -1.330833 4 C s 185 1.295217 7 N px
Vector 199 Occ=0.000000D+00 E= 5.288786D+00
MO Center= -4.5D-01, -4.1D-02, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.905184 6 N s 155 -3.614097 6 N s
188 -3.546045 7 N s 68 -3.393709 3 N s
101 -3.192887 4 C s 83 -2.748087 3 N dxy
14 2.724329 1 C s 99 -2.074914 4 C py
93 1.970760 4 C s 186 1.782678 7 N py
Vector 200 Occ=0.000000D+00 E= 5.324282D+00
MO Center= 6.7D-01, 1.8D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.823467 6 N s 184 -2.454215 7 N s
99 1.974076 4 C py 126 -1.453750 5 O s
156 -1.303688 6 N px 186 -1.134540 7 N py
130 -1.079288 5 O s 98 -1.026132 4 C px
170 -1.007938 6 N dxy 164 0.960300 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.393790D+00
MO Center= -3.4D-01, 1.1D+00, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.210942 7 N s 10 -1.976270 1 C s
159 -1.618828 6 N s 14 -1.530583 1 C s
101 1.296332 4 C s 85 -1.135537 3 N dyy
6 1.124850 1 C s 216 1.084872 9 H s
98 1.060169 4 C px 123 1.060888 5 O px
Vector 202 Occ=0.000000D+00 E= 5.594849D+00
MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.651823 7 N s 155 -3.840753 6 N s
159 2.978877 6 N s 188 -2.686947 7 N s
25 2.664271 1 C dxy 180 -1.941206 7 N s
97 -1.804814 4 C s 101 -1.743364 4 C s
225 1.668744 10 H s 203 -1.490342 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.743499D+00
MO Center= 5.6D-02, 3.7D-01, -9.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.836527 7 N s 159 2.733110 6 N s
215 -2.476026 9 H s 72 -2.425693 3 N s
112 2.360979 4 C dxy 225 1.785962 10 H s
152 -1.765753 6 N px 65 -1.737412 3 N px
69 -1.486778 3 N px 68 1.465954 3 N s
Vector 204 Occ=0.000000D+00 E= 5.791309D+00
MO Center= -5.0D-01, -1.1D+00, 6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.972711 4 C s 68 -1.913296 3 N s
12 1.839477 1 C py 69 -1.730276 3 N px
184 -1.568529 7 N s 10 1.528772 1 C s
36 -1.487279 2 O px 112 1.469748 4 C dxy
72 -1.345805 3 N s 215 -1.222048 9 H s
Vector 205 Occ=0.000000D+00 E= 5.795876D+00
MO Center= 3.3D-01, 2.6D-01, 4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.548573 6 N s 114 1.470349 4 C dyy
170 -1.460366 6 N dxy 112 1.384321 4 C dxy
156 -1.327722 6 N px 184 -1.292104 7 N s
126 -1.267708 5 O s 97 -1.232839 4 C s
98 -1.235500 4 C px 153 1.204926 6 N py
Vector 206 Occ=0.000000D+00 E= 5.961868D+00
MO Center= -1.2D-02, -5.0D-01, 7.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.790301 6 N s 27 -2.008407 1 C dyy
7 1.692517 1 C px 112 1.532739 4 C dxy
170 1.471054 6 N dxy 11 1.401162 1 C px
72 1.397976 3 N s 114 -1.362448 4 C dyy
181 1.342345 7 N px 69 1.334397 3 N px
Vector 207 Occ=0.000000D+00 E= 5.982803D+00
MO Center= -1.7D-01, 2.8D-01, -3.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.914481 3 N s 215 -2.998309 9 H s
225 2.644287 10 H s 82 2.109942 3 N dxx
155 -1.896597 6 N s 156 -1.611661 6 N px
159 1.540928 6 N s 170 -1.517356 6 N dxy
221 -1.417677 9 H px 184 -1.270226 7 N s
Vector 208 Occ=0.000000D+00 E= 6.300066D+00
MO Center= -5.8D-01, -1.4D+00, 8.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.464176 1 C dxy 37 -1.992695 2 O py
8 -1.571003 1 C py 27 1.427257 1 C dyy
54 -1.367516 2 O dxy 93 1.274182 4 C s
7 -1.264631 1 C px 155 -1.237487 6 N s
101 -1.177207 4 C s 33 1.123521 2 O py
Vector 209 Occ=0.000000D+00 E= 6.609920D+00
MO Center= -3.1D-01, 1.6D+00, -1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.463196 4 C dyy 95 2.842303 4 C py
124 2.356164 5 O py 93 2.017344 4 C s
25 -1.834142 1 C dxy 143 -1.680405 5 O dyy
155 -1.654399 6 N s 112 -1.578110 4 C dxy
126 -1.568387 5 O s 128 1.446546 5 O py
Vector 210 Occ=0.000000D+00 E= 6.842137D+00
MO Center= -4.4D-01, 1.7D+00, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.677558 5 O dxz 142 -0.872188 5 O dxz
49 0.657837 2 O dxz 113 0.423966 4 C dxz
138 0.401826 5 O dyz 55 -0.390608 2 O dxz
51 -0.375716 2 O dyz 134 -0.265051 5 O dxx
139 0.239916 5 O dzz 57 0.227525 2 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863815D+00
MO Center= -8.2D-01, -1.4D+00, 6.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.627098 2 O dxz 55 -0.988446 2 O dxz
136 -0.751698 5 O dxz 51 -0.588665 2 O dyz
142 0.401420 5 O dxz 57 0.370619 2 O dyz
26 0.356783 1 C dxz 28 -0.295846 1 C dyz
52 0.285750 2 O dzz 48 0.254023 2 O dxy
Vector 212 Occ=0.000000D+00 E= 6.910119D+00
MO Center= -3.5D-01, 2.3D+00, -2.2D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.377784 4 C dyy 126 -0.966085 5 O s
134 -0.915874 5 O dxx 112 -0.876415 4 C dxy
95 0.865225 4 C py 139 0.864699 5 O dzz
99 0.668539 4 C py 93 0.651756 4 C s
124 0.642164 5 O py 159 0.639524 6 N s
Vector 213 Occ=0.000000D+00 E= 6.934145D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.797961 2 O dyz 57 -1.223928 2 O dyz
49 0.745747 2 O dxz 28 -0.629004 1 C dyz
55 -0.495859 2 O dxz 26 -0.466659 1 C dxz
42 -0.344724 2 O pz 215 0.325117 9 H s
84 0.231936 3 N dxz 69 0.226694 3 N px
Vector 214 Occ=0.000000D+00 E= 7.088488D+00
MO Center= -3.5D-01, 2.4D+00, -2.2D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.924456 5 O dyz 144 -1.427591 5 O dyz
115 -1.037522 4 C dyz 129 0.528283 5 O pz
136 -0.349905 5 O dxz 135 -0.341291 5 O dxy
171 0.268278 6 N dxz 141 0.262904 5 O dxy
142 0.261342 5 O dxz 225 0.258267 10 H s
Vector 215 Occ=0.000000D+00 E= 7.178136D+00
MO Center= -9.0D-01, -2.0D+00, 1.1D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.588184 2 O s 40 1.896369 2 O px
27 -1.652651 1 C dyy 205 -1.613005 8 H s
184 1.399504 7 N s 47 -1.067133 2 O dxx
25 1.044184 1 C dxy 6 -1.035147 1 C s
58 -0.963233 2 O dzz 159 -0.928547 6 N s
Vector 216 Occ=0.000000D+00 E= 7.294885D+00
MO Center= -7.0D-01, -4.5D-01, -1.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.128410 2 O s 126 3.069063 5 O s
41 1.560487 2 O py 128 -1.431633 5 O py
159 -1.391315 6 N s 24 -1.364965 1 C dxx
114 -1.298229 4 C dyy 111 -1.227508 4 C dxx
6 -1.164257 1 C s 25 -1.153706 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.307638D+00
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.617579 4 C dxy 135 -1.788011 5 O dxy
141 1.698901 5 O dxy 127 -0.980422 5 O px
184 -0.851331 7 N s 151 0.676806 6 N s
111 -0.671299 4 C dxx 159 0.593608 6 N s
64 -0.587057 3 N s 169 0.575106 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.363249D+00
MO Center= -6.0D-01, 2.6D-01, -6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.010086 5 O s 39 5.541177 2 O s
99 2.843145 4 C py 114 2.702131 4 C dyy
12 2.603548 1 C py 128 2.568485 5 O py
184 -1.750789 7 N s 93 1.532323 4 C s
24 -1.488270 1 C dxx 6 -1.393968 1 C s
Vector 219 Occ=0.000000D+00 E= 7.444208D+00
MO Center= -8.9D-01, -1.8D+00, 8.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.232196 7 N s 159 -2.766843 6 N s
126 2.752633 5 O s 101 2.555512 4 C s
41 -2.398295 2 O py 54 -2.273170 2 O dxy
11 -2.214217 1 C px 14 -2.191606 1 C s
184 2.093183 7 N s 48 1.975586 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.783248D+00
MO Center= -2.7D-01, -7.7D-01, 5.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.156067 1 C s 6 5.556732 1 C s
97 3.559766 4 C s 18 -3.071605 1 C dxx
23 -3.071889 1 C dzz 21 -3.036645 1 C dyy
24 -2.948513 1 C dxx 27 -2.927097 1 C dyy
29 -2.883732 1 C dzz 93 1.806395 4 C s
Vector 221 Occ=0.000000D+00 E= 8.873024D+00
MO Center= -1.3D-01, 1.1D+00, -9.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.014817 4 C s 93 5.447162 4 C s
159 -3.589836 6 N s 114 -3.194079 4 C dyy
188 3.110912 7 N s 108 -3.049288 4 C dyy
110 -3.010642 4 C dzz 105 -2.982305 4 C dxx
116 -2.835177 4 C dzz 111 -2.780788 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273224D+01
MO Center= 1.0D+00, -2.0D-01, 2.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.199794 7 N s 155 -5.992639 6 N s
188 -5.032067 7 N s 180 4.890356 7 N s
159 4.497098 6 N s 151 -3.871298 6 N s
14 2.717818 1 C s 197 -2.494520 7 N dzz
192 -2.481397 7 N dxx 101 -2.417819 4 C s
Vector 223 Occ=0.000000D+00 E= 1.281174D+01
MO Center= -9.5D-01, 1.6D-01, -1.6D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.572587 3 N s 64 6.402709 3 N s
81 -3.257405 3 N dzz 79 -3.210437 3 N dyy
76 -3.181825 3 N dxx 82 -3.020886 3 N dxx
85 -2.930777 3 N dyy 87 -2.784398 3 N dzz
72 -2.046615 3 N s 60 -1.873039 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288061D+01
MO Center= 9.9D-01, 3.5D-02, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.218324 6 N s 151 5.185666 6 N s
180 4.605399 7 N s 184 3.892418 7 N s
166 -2.526849 6 N dyy 168 -2.482644 6 N dzz
163 -2.442260 6 N dxx 172 -2.147054 6 N dyy
195 -2.130311 7 N dyy 169 -2.075798 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767279D+01
MO Center= -8.5D-01, -1.5D+00, 6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.135229 2 O s 39 6.112976 2 O s
47 -3.097589 2 O dxx 50 -3.089130 2 O dyy
52 -3.104495 2 O dzz 122 2.912669 5 O s
56 -2.625644 2 O dyy 53 -2.594744 2 O dxx
58 -2.605199 2 O dzz 43 -2.570941 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777449D+01
MO Center= -4.3D-01, 1.8D+00, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.902476 5 O s 122 6.902466 5 O s
39 -3.339471 2 O s 137 -3.110368 5 O dyy
134 -3.089318 5 O dxx 139 -3.095980 5 O dzz
99 -2.983485 4 C py 140 -2.758168 5 O dxx
145 -2.745158 5 O dzz 35 -2.713495 2 O s
Vector 227 Occ=0.000000D+00 E= 3.578435D+01
MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.452896 4 C s 93 5.111910 4 C s
89 -4.522086 4 C s 159 -4.017675 6 N s
111 -3.358501 4 C dxx 116 -3.360635 4 C dzz
114 -3.267809 4 C dyy 188 3.243521 7 N s
110 -2.848503 4 C dzz 105 -2.757365 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587538D+01
MO Center= -2.8D-01, -8.9D-01, 6.9D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.785053 1 C s 6 5.284184 1 C s
2 -4.534281 1 C s 97 3.384483 4 C s
29 -3.327838 1 C dzz 27 -3.239470 1 C dyy
24 -3.159399 1 C dxx 23 -2.859602 1 C dzz
18 -2.741228 1 C dxx 21 -2.727564 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024681D+01
MO Center= 7.2D-01, -3.3D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.877641 7 N s 180 4.244442 7 N s
188 -3.685259 7 N s 176 -3.524411 7 N s
68 3.232681 3 N s 155 3.169310 6 N s
151 2.642404 6 N s 201 -2.189849 7 N dyy
147 -2.123150 6 N s 203 -2.126581 7 N dzz
Vector 230 Occ=0.000000D+00 E= 5.118048D+01
MO Center= 7.2D-01, 3.1D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.105718 6 N s 184 -7.021413 7 N s
188 5.268557 7 N s 159 -4.811650 6 N s
68 4.048423 3 N s 147 -3.149663 6 N s
151 3.064022 6 N s 180 -2.807903 7 N s
176 2.705705 7 N s 101 2.610054 4 C s
Vector 231 Occ=0.000000D+00 E= 5.131228D+01
MO Center= -3.9D-01, 2.9D-01, -8.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.933375 3 N s 155 -4.577621 6 N s
64 4.115725 3 N s 159 4.028125 6 N s
60 -3.814407 3 N s 72 -2.852829 3 N s
82 -2.851181 3 N dxx 85 -2.691039 3 N dyy
151 -2.609546 6 N s 87 -2.503532 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.706478D+01
MO Center= -5.7D-01, 7.4D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.850816 5 O s 122 4.066096 5 O s
39 3.451764 2 O s 118 -3.447941 5 O s
35 3.243661 2 O s 31 -2.639014 2 O s
117 2.157963 5 O s 140 -2.030801 5 O dxx
145 -2.027705 5 O dzz 143 -1.970801 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.741945D+01
MO Center= -7.2D-01, -4.6D-01, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.983348 2 O s 126 -5.682348 5 O s
35 4.066567 2 O s 31 -3.476837 2 O s
184 -3.109577 7 N s 122 -2.940619 5 O s
99 2.640860 4 C py 118 2.652101 5 O s
155 2.528133 6 N s 30 2.164372 2 O s
center of mass
--------------
x = -0.20034093 y = 0.11164466 z = 0.01838206
moments of inertia (a.u.)
------------------
796.122711810752 -69.548457532656 -27.943669290623
-69.548457532656 248.952763031251 64.179422865346
-27.943669290623 64.179422865346 1024.563399621343
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.035542 5.178136 5.178136 -10.391815
1 0 1 0 -1.326338 -2.763913 -2.763913 4.201489
1 0 0 1 0.106727 -0.504313 -0.504313 1.115352
2 2 0 0 -25.476031 -80.518971 -80.518971 135.561910
2 1 1 0 2.314834 -17.688541 -17.688541 37.691917
2 1 0 1 -0.068260 -7.472174 -7.472174 14.876089
2 0 2 0 -33.034929 -221.502485 -221.502485 409.970041
2 0 1 1 0.347408 16.782010 16.782010 -33.216611
2 0 0 2 -30.218642 -17.803461 -17.803461 5.388280
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.551340 -1.849321 0.142358 0.001297 -0.005939 0.000280
2 O -1.744199 -4.052868 0.218475 0.002999 0.004704 0.000497
3 N -1.884222 0.311536 -0.312951 0.000423 -0.001607 -0.001578
4 C -0.192956 2.349284 -0.206390 0.000161 -0.001677 -0.001316
5 O -0.656848 4.573004 -0.433578 -0.001052 0.002815 0.001094
6 N 2.042099 1.141177 0.259097 -0.001319 -0.000324 0.000514
7 N 1.815393 -1.461050 0.459763 -0.003220 0.001566 0.000600
8 H -0.522169 -5.370063 0.514977 -0.000759 -0.000680 -0.000255
9 H -3.768484 0.525039 -0.396414 0.000331 0.001720 0.000695
10 H 3.760094 1.944004 0.260446 0.001138 -0.000576 -0.000531
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.74 |
----------------------------------------
| WALL | 0.01 | 14.76 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 16 -392.70883846 -3.4D-05 0.00460 0.00103 0.00920 0.03190 1786.2
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 1.32657 -0.00460
2 Stretch 1 3 1.36495 0.00109
3 Stretch 1 7 1.28023 -0.00251
4 Stretch 2 8 0.96367 -0.00005
5 Stretch 3 4 1.40248 -0.00053
6 Stretch 3 9 1.00446 -0.00016
7 Stretch 4 5 1.20807 0.00285
8 Stretch 4 6 1.36684 -0.00019
9 Stretch 6 7 1.38633 -0.00025
10 Stretch 6 10 1.00349 0.00079
11 Bend 1 2 8 108.74926 0.00098
12 Bend 1 3 4 107.89446 0.00009
13 Bend 1 3 9 127.94859 0.00072
14 Bend 1 7 6 103.53399 0.00106
15 Bend 2 1 3 119.72622 -0.00019
16 Bend 2 1 7 127.05572 0.00059
17 Bend 3 1 7 113.21802 -0.00040
18 Bend 3 4 5 127.97086 0.00026
19 Bend 3 4 6 101.52609 -0.00084
20 Bend 4 3 9 123.28153 -0.00088
21 Bend 4 6 7 113.79789 0.00009
22 Bend 4 6 10 125.87712 0.00039
23 Bend 5 4 6 130.49322 0.00058
24 Bend 7 6 10 119.92512 -0.00047
25 Torsion 1 3 4 5 -177.61889 0.00037
26 Torsion 1 3 4 6 1.32806 0.00012
27 Torsion 1 7 6 4 -0.57035 0.00014
28 Torsion 1 7 6 10 -173.73246 0.00002
29 Torsion 2 1 3 4 178.04774 -0.00027
30 Torsion 2 1 3 9 8.60733 0.00022
31 Torsion 2 1 7 6 -178.44190 0.00016
32 Torsion 3 1 2 8 178.58581 0.00002
33 Torsion 3 1 7 6 1.48125 -0.00006
34 Torsion 3 4 6 7 -0.49640 -0.00019
35 Torsion 3 4 6 10 172.18722 -0.00013
36 Torsion 4 3 1 7 -1.88163 -0.00006
37 Torsion 5 4 3 9 -7.57320 0.00012
38 Torsion 5 4 6 7 178.41200 -0.00046
39 Torsion 5 4 6 10 -8.90439 -0.00040
40 Torsion 6 4 3 9 171.37375 -0.00013
41 Torsion 7 1 2 8 -1.49553 -0.00022
42 Torsion 7 1 3 9 -171.32204 0.00042
Restricting large step in mode 1 eval= 1.2D-04 step= 1.2D+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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 15.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1787.4
Time prior to 1st pass: 1787.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7039680666 -6.95D+02 9.00D-04 2.59D-02 1794.8
d= 0,ls=0.0,diis 2 -392.7074839042 -3.52D-03 1.47D-04 1.12D-03 1802.1
d= 0,ls=0.0,diis 3 -392.7075962680 -1.12D-04 5.68D-05 7.27D-04 1809.3
d= 0,ls=0.0,diis 4 -392.7076607665 -6.45D-05 1.94D-05 4.51D-05 1816.6
d= 0,ls=0.0,diis 5 -392.7076654501 -4.68D-06 6.87D-06 6.01D-06 1823.6
d= 0,ls=0.0,diis 6 -392.7076660582 -6.08D-07 2.63D-06 8.30D-07 1830.8
Total DFT energy = -392.707666058163
One electron energy = -1133.603365319424
Coulomb energy = 488.443649689808
Exchange-Corr. energy = -49.813195164781
Nuclear repulsion energy = 302.265244736234
Numeric. integr. density = 51.999987969401
Total iterative time = 43.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970312D+01
MO Center= -9.5D-01, -2.2D+00, 7.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553979 2 O s 31 0.464459 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960501D+01
MO Center= -3.1D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553962 5 O s 118 0.464535 5 O s
126 0.030011 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482335D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.559185 6 N s 147 0.457938 6 N s
155 0.038950 6 N s 59 -0.035832 3 N s
60 -0.029267 3 N s
Vector 4 Occ=2.000000D+00 E=-1.482318D+01
MO Center= -9.9D-01, 1.7D-01, -1.5D-01, r^2= 3.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.559163 3 N s 60 0.457956 3 N s
68 0.038701 3 N s 146 0.035815 6 N s
147 0.029412 6 N s
Vector 5 Occ=2.000000D+00 E=-1.479576D+01
MO Center= 9.7D-01, -7.9D-01, 2.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560352 7 N s 176 0.458864 7 N s
184 0.040557 7 N s 188 -0.028864 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069658D+01
MO Center= -3.0D-01, -9.6D-01, 8.3D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566500 1 C s 2 0.453200 1 C s
10 0.069153 1 C s 6 0.028229 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069301D+01
MO Center= -9.9D-02, 1.2D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566491 4 C s 89 0.453291 4 C s
97 0.068627 4 C s 93 0.026762 4 C s
Vector 8 Occ=2.000000D+00 E=-1.254760D+00
MO Center= -4.2D-01, -1.2D+00, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.379722 2 O s 39 0.232094 2 O s
6 0.212343 1 C s 64 0.172979 3 N s
180 0.149097 7 N s 151 0.144795 6 N s
31 -0.129420 2 O s 93 0.110541 4 C s
10 0.096307 1 C s 2 -0.087551 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209135D+00
MO Center= -2.2D-01, 1.2D-01, -2.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.298821 2 O s 122 -0.247926 5 O s
39 0.215140 2 O s 93 -0.209430 4 C s
151 -0.202628 6 N s 126 -0.188322 5 O s
64 -0.146420 3 N s 31 -0.102138 2 O s
180 -0.099977 7 N s 97 -0.092752 4 C s
Vector 10 Occ=2.000000D+00 E=-1.150416D+00
MO Center= -1.3D-02, 1.0D+00, -7.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.380125 5 O s 126 0.250524 5 O s
180 -0.200175 7 N s 151 -0.175732 6 N s
35 0.148335 2 O s 118 -0.130802 5 O s
95 0.115211 4 C py 64 -0.099224 3 N s
91 0.097748 4 C py 93 0.097473 4 C s
Vector 11 Occ=2.000000D+00 E=-1.052396D+00
MO Center= -2.9D-01, 1.0D-01, -1.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.412838 3 N s 151 -0.242667 6 N s
180 -0.183895 7 N s 68 0.181329 3 N s
60 -0.142133 3 N s 155 -0.125654 6 N s
184 -0.099514 7 N s 59 -0.091565 3 N s
147 0.085200 6 N s 7 -0.077601 1 C px
Vector 12 Occ=2.000000D+00 E=-9.383257D-01
MO Center= 5.5D-01, 8.3D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302114 6 N s 180 -0.300195 7 N s
6 -0.215965 1 C s 155 0.141947 6 N s
122 -0.137544 5 O s 93 0.135107 4 C s
184 -0.122689 7 N s 35 0.111447 2 O s
147 -0.101637 6 N s 176 0.101089 7 N s
Vector 13 Occ=2.000000D+00 E=-7.759032D-01
MO Center= -1.6D-01, -1.4D-01, 1.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.235473 4 C s 66 0.154755 3 N py
152 -0.150699 6 N px 37 -0.148206 2 O py
225 -0.123704 10 H s 7 0.120377 1 C px
65 0.118476 3 N px 151 -0.115712 6 N s
6 -0.113834 1 C s 155 -0.112840 6 N s
Vector 14 Occ=2.000000D+00 E=-7.524543D-01
MO Center= -3.9D-01, -2.5D-01, 4.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.256831 1 C s 180 -0.173839 7 N s
65 0.150913 3 N px 37 0.149579 2 O py
64 -0.138113 3 N s 215 -0.138698 9 H s
93 0.118254 4 C s 94 0.117722 4 C px
153 0.111610 6 N py 66 -0.110761 3 N py
Vector 15 Occ=2.000000D+00 E=-6.594627D-01
MO Center= -2.2D-01, -4.0D-01, 3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.192402 1 C py 153 -0.154640 6 N py
182 0.152061 7 N py 93 -0.149670 4 C s
66 -0.144306 3 N py 65 0.131024 3 N px
37 -0.125854 2 O py 4 0.124738 1 C py
126 0.124571 5 O s 122 0.119142 5 O s
Vector 16 Occ=2.000000D+00 E=-6.308059D-01
MO Center= -2.5D-01, -8.0D-01, 6.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.228647 2 O py 41 0.157168 2 O py
33 0.153629 2 O py 153 -0.146415 6 N py
66 0.145073 3 N py 205 -0.144805 8 H s
8 -0.129723 1 C py 93 0.116795 4 C s
94 -0.113681 4 C px 204 -0.112964 8 H s
Vector 17 Occ=2.000000D+00 E=-6.050521D-01
MO Center= 8.3D-02, 4.0D-01, -6.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.220456 6 N px 65 0.188249 3 N px
225 0.163927 10 H s 148 0.148589 6 N px
94 -0.147798 4 C px 215 -0.146654 9 H s
61 0.125303 3 N px 156 0.116002 6 N px
224 0.111678 10 H s 96 -0.103458 4 C pz
Vector 18 Occ=2.000000D+00 E=-5.909491D-01
MO Center= -1.0D-01, 1.0D-02, 1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.161327 3 N pz 9 0.158820 1 C pz
154 0.138497 6 N pz 38 0.129970 2 O pz
71 0.129712 3 N pz 183 0.122281 7 N pz
94 -0.120963 4 C px 96 0.115043 4 C pz
42 0.112090 2 O pz 152 0.106811 6 N px
Vector 19 Occ=2.000000D+00 E=-5.341183D-01
MO Center= -4.6D-01, 1.1D+00, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.275999 5 O s 124 0.267949 5 O py
122 0.215672 5 O s 36 0.190834 2 O px
120 0.190197 5 O py 95 -0.187843 4 C py
128 0.170043 5 O py 40 0.148366 2 O px
93 -0.145514 4 C s 32 0.130134 2 O px
Vector 20 Occ=2.000000D+00 E=-5.136887D-01
MO Center= -4.5D-01, -5.6D-01, -6.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.262520 2 O px 39 -0.211361 2 O s
40 0.202356 2 O px 32 0.179324 2 O px
124 -0.167860 5 O py 35 -0.137064 2 O s
7 -0.133529 1 C px 126 -0.131249 5 O s
153 -0.121520 6 N py 205 0.119798 8 H s
Vector 21 Occ=2.000000D+00 E=-5.085627D-01
MO Center= -4.5D-01, -5.0D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.277820 2 O pz 42 0.246513 2 O pz
34 0.185694 2 O pz 96 -0.172490 4 C pz
125 -0.162312 5 O pz 129 -0.136237 5 O pz
9 0.129893 1 C pz 154 -0.122860 6 N pz
36 -0.117194 2 O px 92 -0.108773 4 C pz
Vector 22 Occ=2.000000D+00 E=-4.304298D-01
MO Center= 2.3D-01, 3.0D-01, 7.7D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.219675 5 O pz 183 -0.200475 7 N pz
129 0.185349 5 O pz 154 -0.181524 6 N pz
38 0.167865 2 O pz 187 -0.164790 7 N pz
42 0.153621 2 O pz 158 -0.154266 6 N pz
121 0.147000 5 O pz 179 -0.129349 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.295990D-01
MO Center= 7.7D-01, -2.7D-01, 1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.249521 7 N s 181 0.236748 7 N px
184 0.208858 7 N s 185 0.199220 7 N px
177 0.166503 7 N px 182 -0.165412 7 N py
186 -0.147395 7 N py 123 0.143060 5 O px
6 -0.139166 1 C s 151 -0.122863 6 N s
Vector 24 Occ=2.000000D+00 E=-3.982656D-01
MO Center= -5.2D-01, 5.8D-02, -7.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323239 3 N pz 71 0.297106 3 N pz
63 0.207657 3 N pz 38 -0.177201 2 O pz
154 -0.174119 6 N pz 42 -0.166899 2 O pz
158 -0.160044 6 N pz 125 -0.127632 5 O pz
34 -0.118746 2 O pz 150 -0.112015 6 N pz
Vector 25 Occ=2.000000D+00 E=-3.598163D-01
MO Center= -9.0D-02, 1.6D+00, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362738 5 O px 127 0.329361 5 O px
119 0.246001 5 O px 184 -0.150782 7 N s
112 0.144164 4 C dxy 159 -0.141618 6 N s
66 0.127523 3 N py 182 0.112501 7 N py
153 -0.097265 6 N py 152 0.092091 6 N px
Vector 26 Occ=2.000000D+00 E=-2.916006D-01
MO Center= 3.3D-01, 2.7D-01, 5.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.247301 6 N pz 154 0.238364 6 N pz
183 -0.229533 7 N pz 187 -0.226101 7 N pz
125 -0.210405 5 O pz 129 -0.195399 5 O pz
9 -0.165038 1 C pz 13 -0.155901 1 C pz
150 0.155687 6 N pz 179 -0.151335 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.090341D-02
MO Center= -8.5D-01, -2.0D+00, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.845937 4 C s 207 -1.628223 8 H s
188 1.514700 7 N s 14 -1.449381 1 C s
16 -1.448159 1 C py 72 1.263497 3 N s
217 -1.105533 9 H s 103 -0.622140 4 C py
73 -0.526480 3 N px 227 -0.467818 10 H s
Vector 28 Occ=0.000000D+00 E= 6.902825D-03
MO Center= 1.8D-01, -6.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.750454 8 H s 227 -1.400963 10 H s
217 -1.309301 9 H s 16 1.232731 1 C py
188 0.824640 7 N s 160 0.631161 6 N px
101 -0.623168 4 C s 161 0.488294 6 N py
226 -0.490278 10 H s 130 0.483563 5 O s
Vector 29 Occ=0.000000D+00 E= 1.140315D-02
MO Center= 4.2D-01, 5.0D-01, 3.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 -2.209808 10 H s 188 2.091252 7 N s
217 2.094324 9 H s 14 -1.686475 1 C s
101 1.525876 4 C s 160 1.503507 6 N px
159 -1.441651 6 N s 73 1.401982 3 N px
16 -0.973218 1 C py 161 0.755313 6 N py
Vector 30 Occ=0.000000D+00 E= 4.144263D-02
MO Center= -2.7D-01, -3.2D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.536185 1 C pz 73 1.081437 3 N px
104 1.020000 4 C pz 160 0.725473 6 N px
75 -0.650659 3 N pz 216 0.645576 9 H s
72 0.581921 3 N s 101 -0.575530 4 C s
10 -0.513427 1 C s 16 0.406542 1 C py
Vector 31 Occ=0.000000D+00 E= 5.067883D-02
MO Center= -1.5D-01, 7.7D-02, 2.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.124557 1 C s 101 4.959983 4 C s
72 -3.426359 3 N s 188 -2.779145 7 N s
97 1.909111 4 C s 10 1.706186 1 C s
217 -1.658566 9 H s 227 -1.575747 10 H s
159 -1.496069 6 N s 130 -1.463516 5 O s
Vector 32 Occ=0.000000D+00 E= 5.950067D-02
MO Center= -9.7D-01, 1.0D+00, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.801601 4 C py 101 3.615901 4 C s
16 -3.210596 1 C py 159 -2.472505 6 N s
130 2.264512 5 O s 207 -2.054060 8 H s
72 -2.028446 3 N s 43 -1.993502 2 O s
15 -1.904803 1 C px 10 1.409840 1 C s
Vector 33 Occ=0.000000D+00 E= 6.246259D-02
MO Center= 3.3D-01, -5.3D-01, 2.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.130760 7 N s 15 -4.488466 1 C px
159 -2.697050 6 N s 72 -1.859382 3 N s
16 1.843523 1 C py 102 1.798653 4 C px
217 -1.430994 9 H s 74 1.298145 3 N py
130 -1.302118 5 O s 207 1.241754 8 H s
Vector 34 Occ=0.000000D+00 E= 6.596307D-02
MO Center= 1.0D-01, -4.1D-01, -6.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.605068 4 C s 159 -1.837842 6 N s
72 -1.738020 3 N s 188 1.228814 7 N s
15 -1.180678 1 C px 14 0.926913 1 C s
217 -0.826200 9 H s 102 0.729168 4 C px
97 0.701883 4 C s 103 -0.694887 4 C py
Vector 35 Occ=0.000000D+00 E= 8.278090D-02
MO Center= -3.2D-01, 4.3D-01, -6.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.013518 1 C pz 104 -1.557877 4 C pz
160 -0.894025 6 N px 159 0.719662 6 N s
191 -0.660250 7 N pz 100 0.515132 4 C pz
101 -0.472820 4 C s 226 0.461619 10 H s
73 -0.425417 3 N px 216 -0.423572 9 H s
Vector 36 Occ=0.000000D+00 E= 9.070948D-02
MO Center= -3.0D-01, 8.8D-01, -1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.018071 4 C pz 17 -1.191749 1 C pz
162 -0.791794 6 N pz 133 -0.676847 5 O pz
102 -0.592654 4 C px 191 0.561328 7 N pz
100 0.520227 4 C pz 75 -0.490996 3 N pz
159 0.358650 6 N s 13 0.303181 1 C pz
Vector 37 Occ=0.000000D+00 E= 9.659838D-02
MO Center= 2.2D-02, -6.8D-01, 4.0D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.873514 7 N s 72 -6.666149 3 N s
14 -5.694845 1 C s 159 -4.853322 6 N s
16 4.134328 1 C py 101 4.137670 4 C s
103 -3.714216 4 C py 207 3.641122 8 H s
102 -3.001211 4 C px 43 2.877657 2 O s
Vector 38 Occ=0.000000D+00 E= 1.085911D-01
MO Center= -1.3D-01, 8.2D-01, -1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.031787 6 N s 14 7.827929 1 C s
101 -6.998435 4 C s 102 -6.379817 4 C px
72 -3.420171 3 N s 227 3.111309 10 H s
217 -3.058960 9 H s 103 2.652436 4 C py
15 -2.525208 1 C px 43 -2.229716 2 O s
Vector 39 Occ=0.000000D+00 E= 1.189520D-01
MO Center= 1.9D-02, -9.7D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.846831 4 C s 14 -18.177278 1 C s
188 11.098256 7 N s 16 -10.690860 1 C py
159 -7.943630 6 N s 103 -7.882703 4 C py
207 -3.135606 8 H s 74 -2.977276 3 N py
190 2.475392 7 N py 43 -2.460665 2 O s
Vector 40 Occ=0.000000D+00 E= 1.356284D-01
MO Center= -1.7D-01, 1.5D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.450002 1 C s 16 2.705707 1 C py
101 -2.523584 4 C s 72 -2.196541 3 N s
159 2.082643 6 N s 73 -1.766755 3 N px
97 1.631478 4 C s 217 -1.610677 9 H s
10 1.544633 1 C s 75 -1.470474 3 N pz
Vector 41 Occ=0.000000D+00 E= 1.371940D-01
MO Center= -2.2D+00, 1.5D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.712440 1 C s 159 9.526903 6 N s
101 -7.896768 4 C s 16 7.432440 1 C py
188 -6.282279 7 N s 73 -5.242070 3 N px
217 -4.629239 9 H s 72 -4.529595 3 N s
103 3.610667 4 C py 190 -2.885450 7 N py
Vector 42 Occ=0.000000D+00 E= 1.433836D-01
MO Center= 1.0D+00, 3.8D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.074603 7 N s 159 7.360922 6 N s
14 -5.998346 1 C s 161 -5.600792 6 N py
190 -4.165223 7 N py 101 3.308769 4 C s
160 -3.312666 6 N px 72 -2.808867 3 N s
227 2.265007 10 H s 16 2.104830 1 C py
Vector 43 Occ=0.000000D+00 E= 1.533066D-01
MO Center= 1.7D+00, 6.0D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.277502 7 N s 159 -5.050666 6 N s
160 -4.627048 6 N px 73 -3.654867 3 N px
227 3.547944 10 H s 101 -3.459514 4 C s
190 3.357442 7 N py 216 -1.923583 9 H s
97 -1.827257 4 C s 226 1.782999 10 H s
Vector 44 Occ=0.000000D+00 E= 1.732004D-01
MO Center= -3.9D-01, -1.2D+00, 7.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.107657 4 C s 16 -12.492481 1 C py
14 -9.919956 1 C s 159 -6.415806 6 N s
10 5.200055 1 C s 103 -5.173850 4 C py
188 4.495286 7 N s 207 -4.119329 8 H s
190 3.724435 7 N py 160 -2.621173 6 N px
Vector 45 Occ=0.000000D+00 E= 1.828327D-01
MO Center= 2.9D-01, -6.0D-01, 2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.796345 4 C s 97 -3.028316 4 C s
188 -2.910307 7 N s 15 -2.774785 1 C px
72 -2.688830 3 N s 103 -2.538509 4 C py
189 2.336624 7 N px 16 -2.258970 1 C py
43 -2.211147 2 O s 160 -2.170799 6 N px
Vector 46 Occ=0.000000D+00 E= 1.983358D-01
MO Center= -1.8D-01, 2.4D-01, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.587273 4 C s 72 -7.096362 3 N s
159 -5.491088 6 N s 16 -4.428307 1 C py
97 4.404423 4 C s 103 -3.136819 4 C py
14 -2.837567 1 C s 190 1.878082 7 N py
73 -1.650839 3 N px 75 -1.622263 3 N pz
Vector 47 Occ=0.000000D+00 E= 2.005689D-01
MO Center= 2.0D-01, 2.6D-01, -9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.670669 4 C s 159 -5.447954 6 N s
72 -4.749895 3 N s 16 -4.440253 1 C py
14 -3.504435 1 C s 103 -3.274058 4 C py
97 3.178936 4 C s 162 2.163580 6 N pz
75 1.434645 3 N pz 104 -1.309320 4 C pz
Vector 48 Occ=0.000000D+00 E= 2.079728D-01
MO Center= 5.8D-01, -8.5D-01, 3.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.019357 4 C s 191 2.718759 7 N pz
162 -1.926549 6 N pz 16 -1.558255 1 C py
14 -1.090312 1 C s 17 -1.090238 1 C pz
72 -1.090560 3 N s 75 0.999246 3 N pz
103 -0.831981 4 C py 46 -0.692331 2 O pz
Vector 49 Occ=0.000000D+00 E= 2.207281D-01
MO Center= 2.4D-01, -1.2D+00, 2.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.137064 1 C s 72 -6.556384 3 N s
16 5.562679 1 C py 101 -4.509370 4 C s
188 -4.028947 7 N s 10 3.257823 1 C s
97 3.197311 4 C s 206 2.941360 8 H s
103 1.869463 4 C py 184 1.704955 7 N s
Vector 50 Occ=0.000000D+00 E= 2.281645D-01
MO Center= -5.3D-01, 1.9D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.831900 1 C s 16 6.294680 1 C py
74 5.572634 3 N py 15 -3.669162 1 C px
102 3.659842 4 C px 101 -3.619361 4 C s
72 -3.262346 3 N s 10 3.122810 1 C s
160 2.929764 6 N px 159 -2.810915 6 N s
Vector 51 Occ=0.000000D+00 E= 2.419905D-01
MO Center= -1.6D-01, -4.2D-01, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.237847 6 N s 101 -11.888153 4 C s
14 8.420350 1 C s 72 -7.143162 3 N s
16 6.956985 1 C py 190 -5.504526 7 N py
74 4.391935 3 N py 15 -3.802865 1 C px
188 -3.691761 7 N s 226 -3.405607 10 H s
Vector 52 Occ=0.000000D+00 E= 2.461869D-01
MO Center= -3.5D-01, -8.4D-01, 3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.865470 1 C s 101 -8.205648 4 C s
16 7.853885 1 C py 72 -6.564410 3 N s
10 5.816260 1 C s 161 5.129340 6 N py
188 3.643653 7 N s 73 -3.381093 3 N px
97 2.786846 4 C s 102 -2.265268 4 C px
Vector 53 Occ=0.000000D+00 E= 2.504989D-01
MO Center= -4.2D-01, -1.1D+00, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.193339 6 N s 14 -4.447864 1 C s
188 -4.316961 7 N s 161 -3.642387 6 N py
16 -2.902981 1 C py 72 2.889324 3 N s
17 2.698706 1 C pz 101 2.059385 4 C s
10 -1.923195 1 C s 46 -1.699189 2 O pz
Vector 54 Occ=0.000000D+00 E= 2.687474D-01
MO Center= -7.0D-02, 1.1D-02, -6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.934795 7 N s 159 6.641092 6 N s
14 5.935592 1 C s 73 -4.390308 3 N px
216 -3.795954 9 H s 226 -3.384190 10 H s
10 3.221455 1 C s 74 2.974421 3 N py
97 2.265846 4 C s 160 1.815904 6 N px
Vector 55 Occ=0.000000D+00 E= 2.807250D-01
MO Center= -3.1D-01, 2.6D-01, -9.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.413080 1 C s 101 -9.997487 4 C s
188 -8.436916 7 N s 73 5.388766 3 N px
216 5.025869 9 H s 74 4.679515 3 N py
72 -4.618625 3 N s 226 3.947739 10 H s
160 -3.432797 6 N px 43 -3.408982 2 O s
Vector 56 Occ=0.000000D+00 E= 2.916151D-01
MO Center= 2.7D-01, -6.3D-02, 2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.375367 7 N s 72 -10.576658 3 N s
161 9.557213 6 N py 159 -7.659286 6 N s
216 5.463712 9 H s 101 -5.380714 4 C s
190 5.236970 7 N py 73 5.041413 3 N px
102 -4.917965 4 C px 14 3.900295 1 C s
Vector 57 Occ=0.000000D+00 E= 3.024951D-01
MO Center= -6.0D-01, -5.0D-01, 8.5D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 13.221488 6 N s 188 -7.950450 7 N s
72 6.715019 3 N s 160 -3.990073 6 N px
101 -3.572912 4 C s 16 -3.446391 1 C py
45 -2.690591 2 O py 216 -2.662264 9 H s
206 -2.457486 8 H s 207 -2.253478 8 H s
Vector 58 Occ=0.000000D+00 E= 3.159426D-01
MO Center= 1.3D-01, 3.8D-01, 4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.145821 7 N s 159 17.028020 6 N s
190 -8.812491 7 N py 101 5.534917 4 C s
14 -4.073890 1 C s 206 -4.073047 8 H s
161 -3.467084 6 N py 103 -3.261356 4 C py
43 3.050017 2 O s 226 -2.868501 10 H s
Vector 59 Occ=0.000000D+00 E= 3.198076D-01
MO Center= -3.4D-01, 1.7D+00, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.071895 4 C pz 133 -2.500252 5 O pz
17 -2.270030 1 C pz 159 -1.518564 6 N s
162 -1.300636 6 N pz 46 1.226800 2 O pz
188 1.181133 7 N s 191 1.044770 7 N pz
101 -1.012965 4 C s 190 0.972022 7 N py
Vector 60 Occ=0.000000D+00 E= 3.314337D-01
MO Center= -3.5D-02, 3.7D-01, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.095356 4 C s 14 11.903329 1 C s
72 10.301475 3 N s 73 7.592151 3 N px
103 5.076098 4 C py 160 5.048324 6 N px
159 -4.801502 6 N s 161 4.531166 6 N py
188 -4.524237 7 N s 97 -3.842155 4 C s
Vector 61 Occ=0.000000D+00 E= 3.382912D-01
MO Center= -3.2D-02, 1.3D+00, -9.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.433304 6 N s 188 -16.153090 7 N s
160 6.431215 6 N px 190 -5.797308 7 N py
73 4.900010 3 N px 14 4.828217 1 C s
101 -4.773707 4 C s 226 -4.720464 10 H s
161 -4.454496 6 N py 72 3.825958 3 N s
Vector 62 Occ=0.000000D+00 E= 3.422166D-01
MO Center= 1.6D-01, 1.6D+00, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 36.133625 6 N s 188 -30.212854 7 N s
14 22.836111 1 C s 101 -22.437692 4 C s
103 11.047934 4 C py 16 9.572619 1 C py
190 -8.855565 7 N py 161 -8.726566 6 N py
97 -6.568938 4 C s 160 -5.725434 6 N px
Vector 63 Occ=0.000000D+00 E= 3.637843D-01
MO Center= 7.4D-02, 4.8D-01, -3.9D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.272367 6 N s 101 -16.217526 4 C s
188 -15.970361 7 N s 14 15.017057 1 C s
16 12.325367 1 C py 72 -10.594645 3 N s
190 -8.498935 7 N py 161 -6.756468 6 N py
130 6.270062 5 O s 103 6.022538 4 C py
Vector 64 Occ=0.000000D+00 E= 3.756876D-01
MO Center= -3.5D-01, -1.3D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.336275 7 N s 43 -13.450903 2 O s
101 13.021150 4 C s 159 -12.808929 6 N s
16 -9.021060 1 C py 14 -6.879812 1 C s
97 5.848635 4 C s 161 5.166108 6 N py
160 4.529830 6 N px 190 4.154416 7 N py
Vector 65 Occ=0.000000D+00 E= 3.805794D-01
MO Center= -2.7D-02, -3.2D-01, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.451236 4 C s 16 -11.519298 1 C py
159 -11.042210 6 N s 188 9.838259 7 N s
14 -9.659689 1 C s 190 7.383983 7 N py
160 -6.749530 6 N px 103 -6.652027 4 C py
43 -5.099615 2 O s 226 4.858080 10 H s
Vector 66 Occ=0.000000D+00 E= 3.995360D-01
MO Center= -5.7D-01, 1.2D+00, -1.8D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.014898 5 O s 188 -9.103824 7 N s
74 -6.493290 3 N py 161 -5.044175 6 N py
97 -4.302608 4 C s 132 -4.254378 5 O py
159 4.210256 6 N s 43 -3.345735 2 O s
45 -2.825026 2 O py 190 -2.681858 7 N py
Vector 67 Occ=0.000000D+00 E= 4.675879D-01
MO Center= -5.0D-01, -6.8D-02, 1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.064829 6 N s 101 -7.088872 4 C s
216 -5.711345 9 H s 16 5.032199 1 C py
188 -4.796683 7 N s 14 4.392343 1 C s
73 -4.382742 3 N px 130 4.210246 5 O s
12 3.245867 1 C py 226 -3.155491 10 H s
Vector 68 Occ=0.000000D+00 E= 5.017914D-01
MO Center= -3.8D-02, 5.5D-01, -3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.495429 6 N s 97 -12.772540 4 C s
188 -12.166370 7 N s 101 -10.572995 4 C s
14 7.267516 1 C s 10 5.961943 1 C s
190 -5.129357 7 N py 130 4.989679 5 O s
161 -3.863962 6 N py 226 -3.777966 10 H s
Vector 69 Occ=0.000000D+00 E= 5.229947D-01
MO Center= -2.1D-01, -4.2D-01, 6.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.001454 1 C s 159 5.976277 6 N s
97 -4.650149 4 C s 188 -3.542809 7 N s
206 -2.693682 8 H s 16 -2.488531 1 C py
11 -2.400027 1 C px 130 2.292199 5 O s
190 -2.193188 7 N py 43 -2.136585 2 O s
Vector 70 Occ=0.000000D+00 E= 5.444537D-01
MO Center= -5.6D-02, -5.9D-01, 3.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.434498 1 C s 188 -5.633920 7 N s
43 -3.394931 2 O s 6 -2.751994 1 C s
97 2.372265 4 C s 160 2.371250 6 N px
101 2.340385 4 C s 14 2.030511 1 C s
45 -1.693010 2 O py 16 -1.604291 1 C py
Vector 71 Occ=0.000000D+00 E= 5.561439D-01
MO Center= -1.5D-01, -3.7D-01, -2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.567876 1 C s 97 12.103703 4 C s
72 -7.109147 3 N s 14 5.867543 1 C s
101 5.292643 4 C s 73 -4.695784 3 N px
6 -4.553653 1 C s 43 -3.830260 2 O s
184 -3.502559 7 N s 188 -3.492425 7 N s
Vector 72 Occ=0.000000D+00 E= 5.805517D-01
MO Center= -3.0D-01, -1.4D+00, 3.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.494458 3 N s 10 11.790790 1 C s
14 10.022908 1 C s 16 6.156281 1 C py
68 -6.137382 3 N s 206 5.879754 8 H s
74 5.134253 3 N py 12 4.469798 1 C py
97 4.326739 4 C s 216 3.709283 9 H s
Vector 73 Occ=0.000000D+00 E= 6.000058D-01
MO Center= -3.2D-01, 3.6D-02, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.227004 6 N s 188 -2.102643 7 N s
10 2.085124 1 C s 14 1.611537 1 C s
100 1.563609 4 C pz 97 -1.554701 4 C s
101 -1.487577 4 C s 13 -1.351884 1 C pz
16 0.955940 1 C py 184 -0.890403 7 N s
Vector 74 Occ=0.000000D+00 E= 6.069845D-01
MO Center= 4.8D-01, -1.0D-01, 1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.853077 7 N s 72 8.119901 3 N s
14 -7.223596 1 C s 68 6.090046 3 N s
159 -5.945178 6 N s 101 5.061834 4 C s
190 4.943676 7 N py 130 -4.881655 5 O s
16 -4.830818 1 C py 99 4.588567 4 C py
Vector 75 Occ=0.000000D+00 E= 6.232662D-01
MO Center= -1.9D-02, -4.1D-01, 1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.721827 4 C s 188 6.567508 7 N s
10 -5.439086 1 C s 159 -5.390946 6 N s
160 3.696070 6 N px 226 -2.964181 10 H s
161 2.396507 6 N py 101 2.286088 4 C s
14 -2.100338 1 C s 93 -1.941184 4 C s
Vector 76 Occ=0.000000D+00 E= 6.323330D-01
MO Center= -5.6D-02, -2.5D-01, -4.7D-04, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.224099 4 C s 159 -7.701443 6 N s
99 -6.779618 4 C py 10 -6.662072 1 C s
188 6.267721 7 N s 72 -5.595285 3 N s
43 5.470543 2 O s 68 -5.432605 3 N s
155 -5.261582 6 N s 93 -4.139725 4 C s
Vector 77 Occ=0.000000D+00 E= 6.532907D-01
MO Center= -2.4D-01, 6.5D-01, -3.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.981790 6 N s 97 -7.311101 4 C s
216 6.755593 9 H s 101 -6.274181 4 C s
73 5.757379 3 N px 102 -4.977623 4 C px
226 -4.785716 10 H s 72 -4.281130 3 N s
98 -4.155688 4 C px 161 4.124058 6 N py
Vector 78 Occ=0.000000D+00 E= 6.617332D-01
MO Center= -3.8D-03, -2.4D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.182579 3 N s 97 -6.388606 4 C s
11 5.642257 1 C px 184 -4.215653 7 N s
216 -3.620798 9 H s 226 2.989494 10 H s
14 -2.760837 1 C s 188 -2.541606 7 N s
160 -2.504202 6 N px 159 -2.457910 6 N s
Vector 79 Occ=0.000000D+00 E= 6.934630D-01
MO Center= -9.8D-02, -2.9D-01, -7.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.658705 6 N s 72 -2.992850 3 N s
98 -2.347666 4 C px 102 -1.982528 4 C px
161 1.512685 6 N py 101 -1.358764 4 C s
226 -1.354917 10 H s 14 1.256335 1 C s
74 -1.183524 3 N py 100 1.067230 4 C pz
Vector 80 Occ=0.000000D+00 E= 7.181065D-01
MO Center= -4.7D-01, 6.0D-01, 4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.475540 3 N s 98 4.192605 4 C px
155 -4.021967 6 N s 69 3.391321 3 N px
97 -3.376140 4 C s 184 -3.327152 7 N s
10 -3.261412 1 C s 73 3.135064 3 N px
159 -2.844164 6 N s 99 2.652763 4 C py
Vector 81 Occ=0.000000D+00 E= 7.258433D-01
MO Center= -1.2D-01, 3.3D-01, -8.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.401624 3 N s 155 -3.671454 6 N s
73 3.516218 3 N px 101 -2.880896 4 C s
12 -2.863660 1 C py 216 2.633840 9 H s
159 -2.340743 6 N s 43 -2.040515 2 O s
69 1.960216 3 N px 184 -1.886067 7 N s
Vector 82 Occ=0.000000D+00 E= 7.362697D-01
MO Center= -1.5D-01, 6.8D-01, -1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.144309 4 C s 14 -11.720598 1 C s
97 8.078853 4 C s 130 -7.912168 5 O s
99 7.665442 4 C py 16 -5.366190 1 C py
103 -4.192342 4 C py 126 -3.769686 5 O s
132 3.650090 5 O py 10 3.137547 1 C s
Vector 83 Occ=0.000000D+00 E= 7.400178D-01
MO Center= -6.9D-02, -7.2D-02, -6.8D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.885453 1 C s 97 4.719732 4 C s
12 -4.552720 1 C py 184 4.182154 7 N s
43 -4.150466 2 O s 98 -3.840005 4 C px
160 -3.545860 6 N px 10 3.076393 1 C s
70 -2.855522 3 N py 72 -2.774646 3 N s
Vector 84 Occ=0.000000D+00 E= 7.702163D-01
MO Center= 1.3D-01, 5.4D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.063215 6 N s 155 -4.400094 6 N s
101 -3.418588 4 C s 160 -2.707215 6 N px
188 2.192241 7 N s 68 -2.014664 3 N s
11 -1.661278 1 C px 151 1.595286 6 N s
43 -1.542857 2 O s 226 1.521540 10 H s
Vector 85 Occ=0.000000D+00 E= 7.765209D-01
MO Center= 4.6D-01, 1.6D-01, -5.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.154233 6 N s 155 -6.038734 6 N s
101 -4.283190 4 C s 68 -3.853420 3 N s
72 -3.525801 3 N s 160 -3.108097 6 N px
73 -3.010490 3 N px 11 -2.563954 1 C px
98 -2.352179 4 C px 151 2.140419 6 N s
Vector 86 Occ=0.000000D+00 E= 8.197284D-01
MO Center= 6.1D-01, 2.2D-02, 9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.432948 4 C s 188 9.516144 7 N s
159 -7.379848 6 N s 10 6.502738 1 C s
43 -4.913225 2 O s 161 4.734273 6 N py
226 -3.883069 10 H s 68 -3.707553 3 N s
156 3.661644 6 N px 160 3.427660 6 N px
Vector 87 Occ=0.000000D+00 E= 8.272596D-01
MO Center= -1.0D-01, 2.5D-01, 2.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.013296 3 N s 72 -8.768108 3 N s
160 -6.100156 6 N px 184 -5.604930 7 N s
97 -5.121956 4 C s 226 4.806664 10 H s
155 -4.600972 6 N s 73 -4.573908 3 N px
159 4.488190 6 N s 64 -3.203969 3 N s
Vector 88 Occ=0.000000D+00 E= 8.331050D-01
MO Center= 1.9D-01, 4.5D-02, -2.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.040047 3 N s 184 5.419929 7 N s
10 -4.877306 1 C s 188 -4.517289 7 N s
73 3.931963 3 N px 68 -3.847363 3 N s
155 3.460436 6 N s 97 -3.214872 4 C s
216 2.415577 9 H s 160 2.239468 6 N px
Vector 89 Occ=0.000000D+00 E= 8.436889D-01
MO Center= 7.3D-01, -4.6D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -17.221750 7 N s 159 16.165245 6 N s
10 10.694275 1 C s 14 7.617946 1 C s
101 -6.143223 4 C s 68 -5.351094 3 N s
99 3.821389 4 C py 160 -3.775086 6 N px
130 -3.548522 5 O s 155 -3.409426 6 N s
Vector 90 Occ=0.000000D+00 E= 8.562521D-01
MO Center= 7.0D-01, -1.9D-01, 2.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.235459 6 N s 188 -3.467834 7 N s
160 -2.953717 6 N px 155 -2.247476 6 N s
226 2.094612 10 H s 97 -2.063387 4 C s
10 2.017955 1 C s 12 1.996274 1 C py
73 -1.863676 3 N px 161 -1.769528 6 N py
Vector 91 Occ=0.000000D+00 E= 8.612866D-01
MO Center= -4.5D-01, -6.0D-01, 6.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -15.931726 7 N s 159 15.048408 6 N s
101 -11.714638 4 C s 14 10.519144 1 C s
68 10.561053 3 N s 184 6.545900 7 N s
16 5.221395 1 C py 155 -5.227616 6 N s
10 -5.165592 1 C s 97 -5.005691 4 C s
Vector 92 Occ=0.000000D+00 E= 8.706977D-01
MO Center= -3.5D-01, -9.9D-01, 1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.374355 7 N s 68 1.366494 3 N s
159 1.292865 6 N s 14 1.262300 1 C s
69 1.032318 3 N px 26 1.003086 1 C dxz
188 -0.877753 7 N s 73 -0.811864 3 N px
101 -0.797118 4 C s 160 -0.790064 6 N px
Vector 93 Occ=0.000000D+00 E= 9.217172D-01
MO Center= 9.4D-02, -5.7D-01, 2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.313532 6 N s 159 -8.686836 6 N s
101 8.266802 4 C s 16 -7.190786 1 C py
43 -7.072545 2 O s 14 -6.598516 1 C s
97 -5.692773 4 C s 72 4.868395 3 N s
188 4.519642 7 N s 12 -4.250903 1 C py
Vector 94 Occ=0.000000D+00 E= 9.394888D-01
MO Center= -2.4D-01, -1.1D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.983315 7 N s 10 -8.240619 1 C s
155 -6.706242 6 N s 11 -6.554152 1 C px
68 5.186919 3 N s 12 -4.312265 1 C py
185 -4.190582 7 N px 43 -4.082164 2 O s
188 -3.912158 7 N s 98 3.646411 4 C px
Vector 95 Occ=0.000000D+00 E= 9.546804D-01
MO Center= 2.1D-01, -3.2D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.852117 7 N s 43 -3.306594 2 O s
16 -2.452069 1 C py 11 -2.333499 1 C px
97 -2.209253 4 C s 12 -2.057356 1 C py
72 2.050191 3 N s 188 -1.697506 7 N s
130 1.626460 5 O s 101 1.316653 4 C s
Vector 96 Occ=0.000000D+00 E= 9.697482D-01
MO Center= 6.1D-01, -1.1D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.953465 6 N s 188 -17.160022 7 N s
155 -10.213979 6 N s 99 -7.884902 4 C py
10 7.343581 1 C s 14 7.262402 1 C s
130 6.870144 5 O s 101 -6.606701 4 C s
190 -6.515732 7 N py 68 -5.787349 3 N s
Vector 97 Occ=0.000000D+00 E= 1.010829D+00
MO Center= -2.5D-01, -6.4D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.494516 7 N s 10 -6.763414 1 C s
69 5.370110 3 N px 97 -4.352374 4 C s
11 -3.785740 1 C px 159 3.362540 6 N s
68 3.078546 3 N s 39 3.051891 2 O s
99 2.813718 4 C py 101 -2.594492 4 C s
Vector 98 Occ=0.000000D+00 E= 1.030435D+00
MO Center= -7.6D-02, 1.4D-01, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.895266 1 C s 184 -1.786364 7 N s
68 -1.594327 3 N s 39 -1.491668 2 O s
28 1.223422 1 C dyz 71 -1.179283 3 N pz
156 1.174540 6 N px 72 -1.011031 3 N s
158 -0.897747 6 N pz 40 -0.855763 2 O px
Vector 99 Occ=0.000000D+00 E= 1.062929D+00
MO Center= -1.4D-02, 2.4D-01, -1.9D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -5.320206 4 C s 43 5.210115 2 O s
97 -5.209390 4 C s 99 4.978747 4 C py
126 -4.433775 5 O s 39 -4.040872 2 O s
155 3.732333 6 N s 16 3.277808 1 C py
93 3.147702 4 C s 14 3.023593 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071021D+00
MO Center= -6.0D-02, 6.6D-01, 5.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.983687 5 O s 99 5.684244 4 C py
43 -5.007969 2 O s 126 -3.139377 5 O s
128 3.090670 5 O py 160 -2.701170 6 N px
159 2.413197 6 N s 226 2.403067 10 H s
68 2.347296 3 N s 114 2.220504 4 C dyy
Vector 101 Occ=0.000000D+00 E= 1.086832D+00
MO Center= -3.4D-01, -1.9D-02, -8.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.485352 7 N s 68 -4.896277 3 N s
188 4.773303 7 N s 97 4.631190 4 C s
159 -4.223100 6 N s 11 -4.134818 1 C px
156 3.895429 6 N px 99 -3.868004 4 C py
101 3.623644 4 C s 155 -3.374415 6 N s
Vector 102 Occ=0.000000D+00 E= 1.098630D+00
MO Center= -6.8D-01, -7.2D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.113708 7 N s 101 6.897766 4 C s
184 6.328838 7 N s 159 -6.060409 6 N s
43 -5.723434 2 O s 14 -5.022222 1 C s
16 -4.985244 1 C py 11 -4.562783 1 C px
68 -2.949050 3 N s 97 2.961700 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113432D+00
MO Center= -5.4D-01, -4.1D-01, -7.1D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.534143 7 N s 10 -6.628147 1 C s
101 -5.845852 4 C s 14 4.878552 1 C s
97 4.074033 4 C s 16 4.026641 1 C py
69 4.030051 3 N px 188 -3.262490 7 N s
103 2.988474 4 C py 185 -2.534874 7 N px
Vector 104 Occ=0.000000D+00 E= 1.152228D+00
MO Center= -8.4D-01, -1.5D+00, 9.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.937668 7 N s 42 1.926913 2 O pz
101 1.462705 4 C s 159 -1.411037 6 N s
184 -1.323566 7 N s 17 1.312536 1 C pz
14 -1.289159 1 C s 46 -1.242012 2 O pz
71 1.235893 3 N pz 39 1.083647 2 O s
Vector 105 Occ=0.000000D+00 E= 1.180666D+00
MO Center= -5.6D-01, 3.5D-01, -6.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.188579 2 O s 184 -6.316828 7 N s
11 4.856750 1 C px 126 4.393892 5 O s
130 -3.282006 5 O s 72 3.098566 3 N s
155 3.076129 6 N s 43 -2.470518 2 O s
12 2.222410 1 C py 41 2.215576 2 O py
Vector 106 Occ=0.000000D+00 E= 1.196882D+00
MO Center= -3.4D-01, 1.2D-01, -3.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.964861 4 C s 68 -13.077910 3 N s
155 -7.881853 6 N s 72 -5.704348 3 N s
184 5.248167 7 N s 11 -5.152261 1 C px
69 -5.133665 3 N px 99 -4.700022 4 C py
156 4.559902 6 N px 12 4.457268 1 C py
Vector 107 Occ=0.000000D+00 E= 1.214784D+00
MO Center= -1.2D-01, 1.3D+00, 7.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.085235 1 C s 184 -4.683789 7 N s
97 -2.836992 4 C s 155 2.621876 6 N s
68 2.549215 3 N s 99 2.256476 4 C py
157 -2.175167 6 N py 11 2.084444 1 C px
129 1.570013 5 O pz 6 -1.488829 1 C s
Vector 108 Occ=0.000000D+00 E= 1.224324D+00
MO Center= 3.8D-02, 8.3D-01, -2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.027352 1 C s 184 -3.770872 7 N s
188 -2.822072 7 N s 157 -2.303479 6 N py
6 -2.232542 1 C s 29 -2.081448 1 C dzz
102 1.649163 4 C px 74 1.619329 3 N py
155 1.571072 6 N s 12 1.548901 1 C py
Vector 109 Occ=0.000000D+00 E= 1.241581D+00
MO Center= 5.1D-02, 1.3D+00, -7.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.244305 7 N s 184 -3.089819 7 N s
157 -2.924894 6 N py 68 2.907907 3 N s
14 -2.864340 1 C s 101 2.713827 4 C s
126 -2.631428 5 O s 97 2.541103 4 C s
70 -2.122282 3 N py 159 -2.130197 6 N s
Vector 110 Occ=0.000000D+00 E= 1.256453D+00
MO Center= 1.1D-01, 6.8D-01, -4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.421756 1 C s 72 -2.176723 3 N s
101 2.148350 4 C s 157 -1.659589 6 N py
97 1.647352 4 C s 126 -1.604618 5 O s
127 -1.491450 5 O px 6 -1.446881 1 C s
155 -1.405352 6 N s 99 1.359881 4 C py
Vector 111 Occ=0.000000D+00 E= 1.305572D+00
MO Center= -6.0D-01, -2.3D-02, -8.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.960778 2 O s 126 -8.940342 5 O s
97 8.756038 4 C s 159 -8.199010 6 N s
12 7.323374 1 C py 188 6.925501 7 N s
184 -5.875585 7 N s 68 -5.802208 3 N s
11 5.740789 1 C px 70 -4.954306 3 N py
Vector 112 Occ=0.000000D+00 E= 1.326053D+00
MO Center= -1.9D-01, -1.2D-01, -1.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.799061 4 C s 12 -9.752645 1 C py
10 -9.376348 1 C s 39 -7.386927 2 O s
68 5.491762 3 N s 159 -5.498443 6 N s
70 -5.408927 3 N py 188 5.413644 7 N s
93 -3.740346 4 C s 72 3.221503 3 N s
Vector 113 Occ=0.000000D+00 E= 1.346120D+00
MO Center= 2.6D-01, 6.6D-02, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.013207 7 N s 10 9.868033 1 C s
157 7.263891 6 N py 159 6.268015 6 N s
99 -5.306465 4 C py 126 5.241326 5 O s
155 -4.269319 6 N s 68 -4.042291 3 N s
188 -3.990633 7 N s 72 -3.924480 3 N s
Vector 114 Occ=0.000000D+00 E= 1.364196D+00
MO Center= 2.7D-01, 1.1D-01, 7.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.622218 4 C s 184 -3.229707 7 N s
98 3.075255 4 C px 157 -3.068674 6 N py
159 -3.053049 6 N s 12 2.888689 1 C py
69 -2.386420 3 N px 39 1.695070 2 O s
216 -1.675129 9 H s 68 -1.656382 3 N s
Vector 115 Occ=0.000000D+00 E= 1.411536D+00
MO Center= -2.2D-01, -1.5D+00, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.410400 1 C s 39 6.135472 2 O s
97 4.875926 4 C s 6 -4.671569 1 C s
101 3.950282 4 C s 27 -3.741321 1 C dyy
11 3.630170 1 C px 184 -3.635877 7 N s
24 -3.276588 1 C dxx 29 -3.078554 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.424879D+00
MO Center= -6.8D-01, -1.5D-01, -9.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.695278 1 C s 99 5.014305 4 C py
68 4.390116 3 N s 126 -4.324229 5 O s
216 -3.763849 9 H s 72 3.475177 3 N s
159 -3.217093 6 N s 101 3.177148 4 C s
97 3.079576 4 C s 130 -2.857644 5 O s
Vector 117 Occ=0.000000D+00 E= 1.434201D+00
MO Center= 7.5D-02, 7.0D-01, 1.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 9.527675 4 C py 126 -7.884749 5 O s
10 7.275983 1 C s 97 7.292735 4 C s
155 5.918009 6 N s 130 -5.399266 5 O s
69 5.021090 3 N px 68 4.638059 3 N s
184 -3.875437 7 N s 226 -3.850141 10 H s
Vector 118 Occ=0.000000D+00 E= 1.456907D+00
MO Center= -2.8D-01, 3.1D-01, 2.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.423472 4 C py 126 -5.913135 5 O s
68 5.784727 3 N s 10 5.697300 1 C s
72 3.294844 3 N s 130 -2.979590 5 O s
188 -2.570264 7 N s 156 -2.203899 6 N px
161 -2.213514 6 N py 98 2.073821 4 C px
Vector 119 Occ=0.000000D+00 E= 1.511976D+00
MO Center= -1.6D-01, 6.2D-01, -2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.865105 5 O s 99 8.199597 4 C py
155 7.843297 6 N s 184 -7.723996 7 N s
97 -6.889368 4 C s 159 5.522247 6 N s
157 -3.788860 6 N py 72 3.739225 3 N s
93 2.877429 4 C s 114 2.875186 4 C dyy
Vector 120 Occ=0.000000D+00 E= 1.530204D+00
MO Center= -2.9D-01, -3.7D-01, 4.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.099628 4 C s 10 7.159497 1 C s
98 -5.046831 4 C px 72 -4.503747 3 N s
155 4.383670 6 N s 156 -4.243946 6 N px
101 3.458707 4 C s 159 3.401125 6 N s
126 -3.175989 5 O s 130 -3.165292 5 O s
Vector 121 Occ=0.000000D+00 E= 1.549413D+00
MO Center= 1.1D-02, 4.6D-01, 3.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.487761 6 N s 126 6.325978 5 O s
101 6.166080 4 C s 70 5.234574 3 N py
93 -4.793658 4 C s 14 -4.676986 1 C s
69 4.172198 3 N px 114 -3.956707 4 C dyy
188 3.884030 7 N s 111 -3.838949 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.576801D+00
MO Center= -2.8D-01, -4.2D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.647686 1 C s 14 5.649561 1 C s
72 -4.620888 3 N s 68 -3.994826 3 N s
101 -3.218182 4 C s 24 -2.892955 1 C dxx
97 2.643522 4 C s 43 -2.421993 2 O s
6 -2.358417 1 C s 70 -2.073783 3 N py
Vector 123 Occ=0.000000D+00 E= 1.581451D+00
MO Center= -1.2D-01, 1.9D-01, -7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 18.713490 4 C s 68 -10.720531 3 N s
99 -10.154343 4 C py 72 -8.287225 3 N s
10 7.431895 1 C s 126 7.321995 5 O s
155 -7.067233 6 N s 69 -6.539047 3 N px
159 -6.417980 6 N s 156 6.232993 6 N px
Vector 124 Occ=0.000000D+00 E= 1.583997D+00
MO Center= 2.5D-01, -1.6D-02, -2.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.934086 6 N s 70 2.757759 3 N py
101 2.712856 4 C s 188 2.003967 7 N s
126 1.943196 5 O s 14 -1.889310 1 C s
11 -1.824151 1 C px 93 -1.658213 4 C s
200 1.453747 7 N dxz 26 1.442246 1 C dxz
Vector 125 Occ=0.000000D+00 E= 1.608073D+00
MO Center= 1.0D-01, 3.6D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.326941 4 C s 99 -7.101612 4 C py
156 6.566270 6 N px 155 -6.092483 6 N s
126 5.939317 5 O s 188 5.329498 7 N s
10 -5.172266 1 C s 160 4.795063 6 N px
225 -4.683454 10 H s 159 -4.652214 6 N s
Vector 126 Occ=0.000000D+00 E= 1.647428D+00
MO Center= 3.3D-03, -6.3D-02, 3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.967631 3 N s 155 -5.826977 6 N s
184 -5.596564 7 N s 69 4.823307 3 N px
11 3.864292 1 C px 126 -3.858281 5 O s
156 3.662664 6 N px 215 3.085800 9 H s
64 -2.956645 3 N s 101 -2.954865 4 C s
Vector 127 Occ=0.000000D+00 E= 1.717546D+00
MO Center= 6.2D-01, 1.4D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.952571 7 N s 202 -1.559905 7 N dyz
99 -1.547690 4 C py 173 -1.527711 6 N dyz
126 1.459473 5 O s 157 1.305593 6 N py
171 -1.299307 6 N dxz 155 -1.289725 6 N s
68 -1.256532 3 N s 187 -1.256150 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.748037D+00
MO Center= -7.8D-02, 1.4D+00, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.316822 3 N s 12 -6.455102 1 C py
69 5.486155 3 N px 10 -4.523352 1 C s
184 4.016424 7 N s 72 3.827870 3 N s
155 3.764601 6 N s 39 -3.688825 2 O s
156 -3.696791 6 N px 97 -3.216200 4 C s
Vector 129 Occ=0.000000D+00 E= 1.823646D+00
MO Center= 6.1D-02, 2.6D-01, 6.7D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.350257 3 N s 97 -7.437768 4 C s
159 4.812886 6 N s 10 -4.247720 1 C s
70 -3.867615 3 N py 98 -3.153806 4 C px
188 -3.007512 7 N s 155 2.924631 6 N s
101 -2.660174 4 C s 6 -2.400175 1 C s
Vector 130 Occ=0.000000D+00 E= 1.849017D+00
MO Center= -5.2D-01, -3.5D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.771721 7 N s 97 1.437224 4 C s
155 -1.377353 6 N s 55 1.165241 2 O dxz
113 -1.157071 4 C dxz 142 1.040826 5 O dxz
159 -1.028421 6 N s 68 -0.922333 3 N s
101 0.845849 4 C s 188 0.841508 7 N s
Vector 131 Occ=0.000000D+00 E= 1.872836D+00
MO Center= 1.4D-01, 1.5D-02, 4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.602499 7 N s 10 -9.250974 1 C s
14 -5.414924 1 C s 68 5.136391 3 N s
11 -5.035910 1 C px 69 4.867460 3 N px
101 4.557365 4 C s 185 -4.144628 7 N px
97 -3.734805 4 C s 72 3.675354 3 N s
Vector 132 Occ=0.000000D+00 E= 1.929673D+00
MO Center= 3.9D-01, -5.3D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.136618 7 N s 155 -8.628816 6 N s
186 5.737554 7 N py 157 4.945227 6 N py
97 4.716925 4 C s 99 -4.494371 4 C py
14 4.113720 1 C s 10 -3.875003 1 C s
180 -3.646765 7 N s 101 -3.456023 4 C s
Vector 133 Occ=0.000000D+00 E= 1.954667D+00
MO Center= -2.2D-01, 1.9D-01, 2.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.721577 3 N s 155 5.714890 6 N s
87 -2.840220 3 N dzz 72 -2.632905 3 N s
97 -2.645749 4 C s 215 -2.534304 9 H s
12 -2.432122 1 C py 159 -2.331740 6 N s
64 -2.198336 3 N s 114 -2.005151 4 C dyy
Vector 134 Occ=0.000000D+00 E= 2.005300D+00
MO Center= 2.2D-01, -2.9D-02, 3.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -9.560918 7 N s 155 8.846343 6 N s
11 5.125516 1 C px 185 4.334281 7 N px
98 -2.964875 4 C px 156 -2.659761 6 N px
188 -2.631930 7 N s 68 2.601723 3 N s
24 2.035549 1 C dxx 97 -1.906223 4 C s
Vector 135 Occ=0.000000D+00 E= 2.016022D+00
MO Center= -1.3D-01, -1.8D-01, 2.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.714141 3 N s 159 3.433684 6 N s
188 -2.998043 7 N s 11 1.968533 1 C px
157 1.696276 6 N py 186 1.685993 7 N py
185 1.603273 7 N px 28 1.392385 1 C dyz
97 -1.247270 4 C s 113 1.246874 4 C dxz
Vector 136 Occ=0.000000D+00 E= 2.027890D+00
MO Center= 2.0D-01, 2.7D-03, 6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.421416 6 N s 159 -11.325819 6 N s
68 -7.658120 3 N s 188 6.664663 7 N s
184 -5.344439 7 N s 101 5.023039 4 C s
72 4.096533 3 N s 225 -3.739176 10 H s
14 -3.704675 1 C s 161 3.303516 6 N py
Vector 137 Occ=0.000000D+00 E= 2.038919D+00
MO Center= -2.7D-01, -7.3D-01, 2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.840327 6 N s 159 -6.352900 6 N s
188 3.621214 7 N s 101 2.319422 4 C s
160 2.108359 6 N px 161 2.095068 6 N py
225 -2.058352 10 H s 28 1.910304 1 C dyz
72 1.906861 3 N s 73 1.900441 3 N px
Vector 138 Occ=0.000000D+00 E= 2.113980D+00
MO Center= 1.4D-01, -4.7D-01, 7.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.923523 3 N s 10 -4.883255 1 C s
99 4.671116 4 C py 155 3.975753 6 N s
157 -3.489758 6 N py 186 -2.897998 7 N py
130 -2.570452 5 O s 159 -2.580938 6 N s
201 -2.537536 7 N dyy 69 2.350701 3 N px
Vector 139 Occ=0.000000D+00 E= 2.151273D+00
MO Center= -1.8D-02, 2.7D-01, 1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.663208 9 H s 159 6.430610 6 N s
188 -5.716823 7 N s 114 5.512112 4 C dyy
72 5.273698 3 N s 225 5.097220 10 H s
39 -4.922274 2 O s 184 4.319437 7 N s
126 -4.179190 5 O s 82 -3.767131 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.175031D+00
MO Center= -2.6D-01, -5.8D-01, 4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.164919 2 O s 205 -4.760800 8 H s
184 4.524699 7 N s 114 3.770494 4 C dyy
25 -3.466031 1 C dxy 68 3.438349 3 N s
40 3.340590 2 O px 27 -3.152935 1 C dyy
225 2.829432 10 H s 155 -2.381882 6 N s
Vector 141 Occ=0.000000D+00 E= 2.205508D+00
MO Center= 1.4D-01, -7.5D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.324138 7 N s 188 -7.200282 7 N s
155 -6.488696 6 N s 25 3.671106 1 C dxy
159 3.655498 6 N s 180 -3.641107 7 N s
68 -3.412679 3 N s 14 3.306055 1 C s
203 -2.921561 7 N dzz 126 2.674253 5 O s
Vector 142 Occ=0.000000D+00 E= 2.227959D+00
MO Center= -1.3D-01, 1.5D+00, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.882522 4 C dyz 144 2.011184 5 O dyz
155 1.587779 6 N s 129 -1.317804 5 O pz
39 1.175015 2 O s 171 -0.870828 6 N dxz
12 0.741056 1 C py 26 0.721014 1 C dxz
188 -0.688848 7 N s 158 0.676199 6 N pz
Vector 143 Occ=0.000000D+00 E= 2.241424D+00
MO Center= 3.8D-01, -2.1D-01, 9.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.773840 7 N s 184 -6.590147 7 N s
14 -3.432829 1 C s 215 3.201664 9 H s
130 -2.436889 5 O s 198 2.381902 7 N dxx
159 -2.227394 6 N s 12 -2.133365 1 C py
43 -2.132609 2 O s 203 2.132886 7 N dzz
Vector 144 Occ=0.000000D+00 E= 2.370122D+00
MO Center= 1.6D-01, 3.9D-01, -2.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.163519 6 N s 225 -4.885136 10 H s
188 -4.829712 7 N s 72 -4.449055 3 N s
215 4.117639 9 H s 112 3.803380 4 C dxy
169 3.696707 6 N dxx 82 -3.530646 3 N dxx
155 -3.236365 6 N s 151 3.134840 6 N s
Vector 145 Occ=0.000000D+00 E= 2.398301D+00
MO Center= -4.3D-01, -9.8D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 -5.687957 8 H s 39 5.584431 2 O s
159 -5.575136 6 N s 155 5.418534 6 N s
188 4.353405 7 N s 215 3.207378 9 H s
68 2.915306 3 N s 70 -2.746274 3 N py
99 2.632648 4 C py 10 -2.528362 1 C s
Vector 146 Occ=0.000000D+00 E= 2.531086D+00
MO Center= -2.2D-01, -9.9D-01, 9.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.911648 2 O s 225 -4.086025 10 H s
12 4.052390 1 C py 41 3.369884 2 O py
156 2.814888 6 N px 27 -2.675472 1 C dyy
11 2.489239 1 C px 157 2.492925 6 N py
40 2.225452 2 O px 6 -2.188447 1 C s
Vector 147 Occ=0.000000D+00 E= 2.606057D+00
MO Center= -4.6D-01, -1.1D+00, 6.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.441382 2 O s 25 -4.011145 1 C dxy
12 3.070617 1 C py 184 2.490948 7 N s
24 -2.387581 1 C dxx 68 -2.358626 3 N s
205 -2.104378 8 H s 41 2.044826 2 O py
14 1.849984 1 C s 6 -1.800245 1 C s
Vector 148 Occ=0.000000D+00 E= 2.662283D+00
MO Center= 4.1D-02, 1.3D+00, -9.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.319810 4 C dxy 159 -3.336359 6 N s
188 2.586329 7 N s 25 2.527732 1 C dxy
155 2.373541 6 N s 126 2.229372 5 O s
14 -1.995950 1 C s 101 1.983391 4 C s
172 -1.840942 6 N dyy 39 -1.828165 2 O s
Vector 149 Occ=0.000000D+00 E= 2.713706D+00
MO Center= -2.4D-01, 2.0D+00, -2.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.379699 5 O s 99 -7.595439 4 C py
128 -6.377371 5 O py 39 -5.401158 2 O s
184 4.871554 7 N s 93 -4.809971 4 C s
114 -4.247991 4 C dyy 12 -4.224775 1 C py
155 -4.215435 6 N s 97 -3.400278 4 C s
Vector 150 Occ=0.000000D+00 E= 2.795470D+00
MO Center= -6.0D-01, -1.9D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.757992 4 C s 68 -4.767777 3 N s
14 -4.668865 1 C s 16 -4.339558 1 C py
43 -3.355259 2 O s 39 3.219587 2 O s
10 2.953161 1 C s 188 2.687163 7 N s
72 2.491464 3 N s 159 -2.224429 6 N s
Vector 151 Occ=0.000000D+00 E= 2.883429D+00
MO Center= -3.0D-01, -8.4D-01, 6.8D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.798475 1 C pz 5 -1.270625 1 C pz
73 -0.776634 3 N px 69 -0.771955 3 N px
13 -0.716407 1 C pz 215 -0.713943 9 H s
10 0.696245 1 C s 160 -0.687366 6 N px
216 -0.585881 9 H s 226 0.543985 10 H s
Vector 152 Occ=0.000000D+00 E= 2.910827D+00
MO Center= -1.4D-01, 1.0D+00, -9.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.837716 4 C pz 92 -1.247106 4 C pz
100 -0.858818 4 C pz 101 0.843365 4 C s
160 -0.780680 6 N px 73 -0.752022 3 N px
14 -0.693010 1 C s 226 0.667854 10 H s
216 -0.614640 9 H s 159 -0.610417 6 N s
Vector 153 Occ=0.000000D+00 E= 3.058781D+00
MO Center= 8.7D-04, 5.1D-01, -1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.615021 3 N px 225 -4.630600 10 H s
215 4.539797 9 H s 184 4.168724 7 N s
159 -3.962394 6 N s 156 3.700299 6 N px
101 2.474056 4 C s 72 2.447910 3 N s
188 2.409670 7 N s 14 -2.394918 1 C s
Vector 154 Occ=0.000000D+00 E= 3.192311D+00
MO Center= -5.6D-01, 5.2D-01, -1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.479414 5 O s 39 5.470761 2 O s
43 -3.423098 2 O s 143 -2.129825 5 O dyy
99 -2.053423 4 C py 140 -2.019616 5 O dxx
145 -2.010848 5 O dzz 130 -1.868517 5 O s
184 -1.674254 7 N s 56 -1.649428 2 O dyy
Vector 155 Occ=0.000000D+00 E= 3.226308D+00
MO Center= -5.1D-01, -1.5D-01, -3.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.175188 5 O s 39 -6.185192 2 O s
12 -2.812819 1 C py 159 2.623953 6 N s
188 -2.251750 7 N s 114 -2.086069 4 C dyy
69 2.018528 3 N px 72 1.994658 3 N s
53 1.836171 2 O dxx 101 -1.775567 4 C s
Vector 156 Occ=0.000000D+00 E= 3.247581D+00
MO Center= -2.5D-01, 7.0D-02, -8.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.717681 5 O s 99 -2.875708 4 C py
39 -2.424003 2 O s 69 -2.229665 3 N px
72 -2.183398 3 N s 155 -2.191728 6 N s
184 2.033641 7 N s 68 -1.878120 3 N s
14 1.725312 1 C s 114 1.599725 4 C dyy
Vector 157 Occ=0.000000D+00 E= 3.274420D+00
MO Center= -1.8D-01, 1.7D-01, -4.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.129734 5 O s 184 6.068678 7 N s
99 -5.357220 4 C py 39 -5.223188 2 O s
155 -4.557427 6 N s 68 -3.674674 3 N s
72 -3.547172 3 N s 69 -3.162495 3 N px
157 2.848718 6 N py 156 2.819148 6 N px
Vector 158 Occ=0.000000D+00 E= 3.288042D+00
MO Center= -2.6D-01, 1.2D-01, -3.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.840886 3 N px 215 1.556656 9 H s
22 -1.158988 1 C dyz 107 -0.971424 4 C dxz
72 0.944850 3 N s 28 0.835166 1 C dyz
114 -0.738128 4 C dyy 20 -0.677832 1 C dxz
26 0.641271 1 C dxz 109 0.637571 4 C dyz
Vector 159 Occ=0.000000D+00 E= 3.339117D+00
MO Center= -2.0D-01, 4.1D-01, -3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.148367 7 N s 39 -2.104765 2 O s
11 -1.508784 1 C px 155 -1.448291 6 N s
107 1.309748 4 C dxz 99 -1.185121 4 C py
157 1.158997 6 N py 113 -1.151427 4 C dxz
126 1.127121 5 O s 10 -1.110496 1 C s
Vector 160 Occ=0.000000D+00 E= 3.396962D+00
MO Center= -2.7D-01, 5.7D-01, -6.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.573517 4 C s 68 -3.558148 3 N s
155 -2.678668 6 N s 99 -2.532596 4 C py
184 2.066861 7 N s 159 -1.744996 6 N s
11 -1.575647 1 C px 10 -1.564757 1 C s
116 -1.478924 4 C dzz 95 1.394208 4 C py
Vector 161 Occ=0.000000D+00 E= 3.442241D+00
MO Center= -1.7D-01, 4.7D-01, -3.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.483893 4 C dyz 115 -1.275971 4 C dyz
10 -1.053804 1 C s 22 0.988916 1 C dyz
28 -0.991736 1 C dyz 184 0.892302 7 N s
26 -0.839941 1 C dxz 20 0.607988 1 C dxz
155 -0.466898 6 N s 11 -0.423714 1 C px
Vector 162 Occ=0.000000D+00 E= 3.452773D+00
MO Center= -1.0D-01, 4.2D-02, 1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.616012 7 N s 155 4.583717 6 N s
126 -3.268767 5 O s 10 2.869231 1 C s
99 2.384135 4 C py 11 2.109734 1 C px
98 -2.059703 4 C px 112 1.848438 4 C dxy
114 1.672337 4 C dyy 25 1.590287 1 C dxy
Vector 163 Occ=0.000000D+00 E= 3.469073D+00
MO Center= -3.2D-01, 2.2D-02, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.758125 1 C s 97 2.580611 4 C s
39 2.255596 2 O s 156 2.047399 6 N px
225 -1.818708 10 H s 12 1.676585 1 C py
155 -1.419166 6 N s 72 -1.370699 3 N s
205 -1.221280 8 H s 29 -1.198332 1 C dzz
Vector 164 Occ=0.000000D+00 E= 3.532768D+00
MO Center= -1.8D-01, 5.2D-01, -4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.487811 3 N s 97 -2.694250 4 C s
94 2.348285 4 C px 98 1.874322 4 C px
112 -1.804688 4 C dxy 155 -1.701501 6 N s
70 1.608404 3 N py 69 1.569746 3 N px
225 1.558802 10 H s 99 1.545587 4 C py
Vector 165 Occ=0.000000D+00 E= 3.553120D+00
MO Center= -4.7D-02, 1.6D-01, 8.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.983240 3 N s 155 3.528574 6 N s
68 3.313757 3 N s 69 3.302671 3 N px
126 -2.716367 5 O s 99 2.696694 4 C py
112 -2.644010 4 C dxy 10 -2.594501 1 C s
97 -2.589246 4 C s 215 2.541747 9 H s
Vector 166 Occ=0.000000D+00 E= 3.606753D+00
MO Center= -1.2D-01, -2.8D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.192420 1 C s 97 -3.561033 4 C s
70 3.378649 3 N py 99 2.098443 4 C py
7 -1.650657 1 C px 184 1.636813 7 N s
12 1.625815 1 C py 215 1.615966 9 H s
25 -1.603760 1 C dxy 69 1.248875 3 N px
Vector 167 Occ=0.000000D+00 E= 3.656915D+00
MO Center= -2.2D-01, -6.1D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.035046 2 O s 184 -5.925409 7 N s
159 4.589182 6 N s 10 4.434381 1 C s
188 -3.908374 7 N s 25 -3.750441 1 C dxy
155 3.702737 6 N s 12 3.534861 1 C py
126 -3.453144 5 O s 185 2.732308 7 N px
Vector 168 Occ=0.000000D+00 E= 3.673879D+00
MO Center= 3.9D-01, 4.6D-01, 4.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.519783 1 C s 230 -0.687711 10 H pz
93 -0.661203 4 C s 72 0.639610 3 N s
154 -0.624065 6 N pz 216 -0.620518 9 H s
188 -0.616415 7 N s 6 -0.587511 1 C s
114 -0.583271 4 C dyy 184 -0.583946 7 N s
Vector 169 Occ=0.000000D+00 E= 3.706251D+00
MO Center= -2.9D-01, 1.1D-01, -2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.662069 1 C s 126 -3.614227 5 O s
68 2.068446 3 N s 95 2.056687 4 C py
39 -1.808818 2 O s 8 -1.702127 1 C py
188 -1.692991 7 N s 99 1.639761 4 C py
215 -1.641953 9 H s 114 1.484008 4 C dyy
Vector 170 Occ=0.000000D+00 E= 3.757100D+00
MO Center= -2.9D-01, -2.6D+00, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.196540 8 H pz 213 -0.704357 8 H pz
26 0.527460 1 C dxz 25 0.330515 1 C dxy
46 0.307628 2 O pz 184 -0.304405 7 N s
28 -0.297852 1 C dyz 17 -0.287636 1 C pz
191 0.289067 7 N pz 215 -0.280611 9 H s
Vector 171 Occ=0.000000D+00 E= 3.787411D+00
MO Center= -1.4D-01, 3.1D-01, -4.4D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.309469 4 C s 155 -2.204940 6 N s
99 -1.632975 4 C py 126 1.530580 5 O s
159 -1.500960 6 N s 156 1.482977 6 N px
25 1.264929 1 C dxy 184 1.225890 7 N s
39 -1.115758 2 O s 10 1.076753 1 C s
Vector 172 Occ=0.000000D+00 E= 3.833967D+00
MO Center= -3.6D-01, -1.8D-02, -1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.198028 3 N s 97 -4.239032 4 C s
99 4.229241 4 C py 69 3.895439 3 N px
126 -3.702001 5 O s 155 3.562670 6 N s
10 -3.533375 1 C s 72 3.333274 3 N s
156 -2.067647 6 N px 12 -1.910439 1 C py
Vector 173 Occ=0.000000D+00 E= 3.936339D+00
MO Center= 4.5D-01, 4.3D-01, 3.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.402184 7 N s 97 2.718403 4 C s
39 -2.547219 2 O s 10 -2.268612 1 C s
12 -2.126493 1 C py 188 2.111493 7 N s
111 -1.773290 4 C dxx 93 -1.589762 4 C s
11 -1.484452 1 C px 226 -1.484083 10 H s
Vector 174 Occ=0.000000D+00 E= 3.960859D+00
MO Center= 9.3D-01, -2.1D-01, 1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.562131 4 C s 99 -1.585534 4 C py
184 1.540283 7 N s 155 -1.383037 6 N s
157 1.279800 6 N py 126 1.212008 5 O s
39 -1.098162 2 O s 183 -1.054363 7 N pz
93 -0.991246 4 C s 156 0.995630 6 N px
Vector 175 Occ=0.000000D+00 E= 4.026296D+00
MO Center= -4.1D-01, -1.5D+00, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.443023 3 N s 155 2.767782 6 N s
184 -2.765648 7 N s 12 -2.331833 1 C py
70 -2.285199 3 N py 99 2.039843 4 C py
11 1.936501 1 C px 69 1.759303 3 N px
39 -1.727300 2 O s 188 -1.437611 7 N s
Vector 176 Occ=0.000000D+00 E= 4.050354D+00
MO Center= -4.3D-01, 2.0D-01, -2.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.947917 3 N s 216 1.443811 9 H s
69 1.373594 3 N px 73 1.346384 3 N px
25 1.338030 1 C dxy 39 -1.294521 2 O s
71 1.102853 3 N pz 97 -1.041535 4 C s
12 -1.011309 1 C py 99 0.973039 4 C py
Vector 177 Occ=0.000000D+00 E= 4.078950D+00
MO Center= -2.7D-01, -3.2D-01, 2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.576070 1 C dxy 68 -2.507796 3 N s
10 2.389136 1 C s 97 1.902004 4 C s
155 -1.665456 6 N s 72 -1.567880 3 N s
99 -1.557563 4 C py 157 1.389558 6 N py
156 1.363613 6 N px 226 -1.349179 10 H s
Vector 178 Occ=0.000000D+00 E= 4.093036D+00
MO Center= 8.8D-01, 2.2D-01, 1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.480345 6 N s 68 1.378419 3 N s
156 -1.343235 6 N px 158 -1.273321 6 N pz
99 1.243996 4 C py 97 -1.201404 4 C s
12 -1.185277 1 C py 98 -1.189260 4 C px
39 -1.124196 2 O s 154 1.091690 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.127712D+00
MO Center= 1.6D-01, 2.1D-01, 2.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.851387 7 N s 157 2.341259 6 N py
39 -2.109494 2 O s 12 -1.942229 1 C py
98 -1.882814 4 C px 215 1.451710 9 H s
68 1.421743 3 N s 25 1.368684 1 C dxy
82 -1.365806 3 N dxx 156 -1.361985 6 N px
Vector 180 Occ=0.000000D+00 E= 4.177622D+00
MO Center= -5.5D-01, -1.1D+00, 6.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.172617 3 N s 99 3.895572 4 C py
184 -3.783449 7 N s 126 -3.245462 5 O s
159 3.154431 6 N s 155 3.119551 6 N s
97 -2.782588 4 C s 188 -2.646271 7 N s
72 2.074145 3 N s 11 1.835147 1 C px
Vector 181 Occ=0.000000D+00 E= 4.213515D+00
MO Center= 3.9D-01, 1.3D-01, 7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.850578 6 N s 68 3.356565 3 N s
114 -1.996282 4 C dyy 93 -1.984920 4 C s
101 1.908310 4 C s 69 1.821254 3 N px
111 -1.809319 4 C dxx 156 -1.796722 6 N px
27 -1.769761 1 C dyy 225 -1.663715 10 H s
Vector 182 Occ=0.000000D+00 E= 4.308161D+00
MO Center= -3.4D-02, -5.0D-01, 8.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.540460 3 N s 97 -3.113111 4 C s
70 -2.609898 3 N py 11 2.540189 1 C px
39 2.313959 2 O s 69 2.297041 3 N px
72 1.998742 3 N s 10 -1.859842 1 C s
155 1.867208 6 N s 98 -1.847371 4 C px
Vector 183 Occ=0.000000D+00 E= 4.331783D+00
MO Center= -3.0D-01, 2.7D-01, -2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -4.642554 4 C s 68 4.489299 3 N s
114 -3.363423 4 C dyy 69 3.166751 3 N px
156 -3.121387 6 N px 155 2.742152 6 N s
99 2.716241 4 C py 184 1.965648 7 N s
11 -1.651386 1 C px 95 1.595933 4 C py
Vector 184 Occ=0.000000D+00 E= 4.866167D+00
MO Center= 1.5D-01, -8.8D-02, 5.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.277039 3 N dyz 184 -0.959772 7 N s
86 -0.879990 3 N dyz 167 0.875712 6 N dyz
196 0.867012 7 N dyz 173 -0.762017 6 N dyz
194 0.745547 7 N dxz 202 -0.710134 7 N dyz
11 0.656336 1 C px 200 -0.584771 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.903845D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.185933 6 N dxz 194 1.028343 7 N dxz
167 -0.989068 6 N dyz 184 -0.907542 7 N s
171 -0.877776 6 N dxz 155 -0.777622 6 N s
200 -0.752121 7 N dxz 173 0.681415 6 N dyz
69 -0.667499 3 N px 73 -0.587769 3 N px
Vector 186 Occ=0.000000D+00 E= 4.908193D+00
MO Center= 6.0D-01, -5.8D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.293006 7 N s 6 3.063024 1 C s
24 2.474085 1 C dxx 68 1.977258 3 N s
10 -1.906726 1 C s 27 1.887964 1 C dyy
181 1.864958 7 N px 185 1.864852 7 N px
198 -1.660649 7 N dxx 7 1.633640 1 C px
Vector 187 Occ=0.000000D+00 E= 4.947587D+00
MO Center= 5.7D-01, -5.9D-01, 1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.548075 7 N dyz 202 -1.203752 7 N dyz
10 -1.140431 1 C s 80 -0.725937 3 N dyz
86 0.726183 3 N dyz 194 -0.726069 7 N dxz
6 0.559625 1 C s 155 -0.540179 6 N s
97 0.533255 4 C s 28 0.503626 1 C dyz
Vector 188 Occ=0.000000D+00 E= 4.971165D+00
MO Center= 1.4D-01, 9.2D-02, 3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.374504 4 C s 10 -2.534129 1 C s
155 -2.495071 6 N s 184 2.154771 7 N s
93 -1.445132 4 C s 66 1.294950 3 N py
95 1.213787 4 C py 83 1.156485 3 N dxy
157 1.071183 6 N py 43 1.062254 2 O s
Vector 189 Occ=0.000000D+00 E= 5.006676D+00
MO Center= 2.6D-01, 3.0D-01, 4.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.442798 1 C s 167 1.226810 6 N dyz
97 -1.180112 4 C s 80 -1.087351 3 N dyz
173 -1.029441 6 N dyz 86 0.929781 3 N dyz
184 -0.751327 7 N s 225 -0.729242 10 H s
70 0.686375 3 N py 155 0.660726 6 N s
Vector 190 Occ=0.000000D+00 E= 5.033009D+00
MO Center= -7.0D-01, -2.0D-02, -8.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.573818 3 N dxz 84 -1.496094 3 N dxz
69 -1.162278 3 N px 68 -1.138816 3 N s
184 -1.126098 7 N s 10 0.951884 1 C s
215 -0.809705 9 H s 115 -0.659609 4 C dyz
28 0.582534 1 C dyz 159 -0.566116 6 N s
Vector 191 Occ=0.000000D+00 E= 5.068318D+00
MO Center= 5.1D-01, 9.8D-04, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.673164 3 N s 10 1.570922 1 C s
184 -1.516569 7 N s 165 1.315600 6 N dxz
171 -1.198472 6 N dxz 200 0.935837 7 N dxz
194 -0.918649 7 N dxz 97 0.842017 4 C s
78 0.696464 3 N dxz 26 0.661248 1 C dxz
Vector 192 Occ=0.000000D+00 E= 5.084333D+00
MO Center= 2.1D-01, 2.3D-01, 3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.959850 3 N s 184 3.896727 7 N s
97 -2.510441 4 C s 188 -2.440857 7 N s
10 -2.364489 1 C s 159 2.331881 6 N s
157 2.309202 6 N py 186 1.833800 7 N py
126 1.568766 5 O s 155 -1.325374 6 N s
Vector 193 Occ=0.000000D+00 E= 5.106157D+00
MO Center= -4.3D-01, -6.0D-01, 2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.836840 6 N s 10 -1.407402 1 C s
184 1.088718 7 N s 188 1.073896 7 N s
38 -1.007464 2 O pz 215 -0.847588 9 H s
34 0.819244 2 O pz 25 -0.792256 1 C dxy
159 -0.768019 6 N s 65 -0.693011 3 N px
Vector 194 Occ=0.000000D+00 E= 5.115832D+00
MO Center= -4.7D-01, -5.1D-01, -8.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.822427 1 C s 184 -1.729147 7 N s
155 -1.608525 6 N s 215 1.342937 9 H s
68 1.040971 3 N s 38 -0.942806 2 O pz
65 0.929382 3 N px 82 -0.929155 3 N dxx
6 -0.836237 1 C s 69 0.836240 3 N px
Vector 195 Occ=0.000000D+00 E= 5.150521D+00
MO Center= 6.7D-01, 8.6D-02, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.467536 3 N s 170 2.225418 6 N dxy
157 -1.921008 6 N py 155 -1.892093 6 N s
101 -1.788072 4 C s 126 -1.777459 5 O s
14 1.701101 1 C s 39 1.546221 2 O s
98 1.545791 4 C px 93 1.420925 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206475D+00
MO Center= -2.3D-01, 2.0D+00, -2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.424041 5 O pz 121 -1.149038 5 O pz
184 -1.134150 7 N s 129 -0.853319 5 O pz
68 -0.665755 3 N s 12 0.531912 1 C py
170 0.507946 6 N dxy 126 -0.502864 5 O s
133 0.483936 5 O pz 6 0.466016 1 C s
Vector 197 Occ=0.000000D+00 E= 5.214274D+00
MO Center= -1.1D-02, 1.9D-01, -6.3D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.924818 7 N s 68 2.117119 3 N s
126 1.794371 5 O s 12 -1.726629 1 C py
83 -1.708905 3 N dxy 170 -1.649267 6 N dxy
185 -1.557241 7 N px 6 -1.394233 1 C s
99 -1.261340 4 C py 199 -1.236061 7 N dxy
Vector 198 Occ=0.000000D+00 E= 5.268757D+00
MO Center= 8.0D-01, -3.4D-01, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.222057 7 N s 155 6.179401 6 N s
186 -2.546393 7 N py 39 1.908194 2 O s
159 -1.870992 6 N s 12 1.844828 1 C py
11 1.812947 1 C px 199 1.784228 7 N dxy
99 1.676054 4 C py 193 -1.439318 7 N dxy
Vector 199 Occ=0.000000D+00 E= 5.307092D+00
MO Center= -3.0D-01, -3.0D-02, -2.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.693284 6 N s 188 3.579170 7 N s
101 3.509721 4 C s 14 -3.008549 1 C s
83 2.868437 3 N dxy 68 2.845244 3 N s
155 2.731326 6 N s 99 2.115142 4 C py
93 -2.052409 4 C s 97 1.857514 4 C s
Vector 200 Occ=0.000000D+00 E= 5.338759D+00
MO Center= 4.1D-01, 2.1D-01, 7.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.780572 7 N s 155 1.720434 6 N s
99 1.693624 4 C py 126 -1.322974 5 O s
159 1.283046 6 N s 156 -1.091438 6 N px
85 -0.947698 3 N dyy 188 -0.950789 7 N s
112 0.909370 4 C dxy 130 -0.913170 5 O s
Vector 201 Occ=0.000000D+00 E= 5.386183D+00
MO Center= -2.3D-01, 1.2D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.815487 7 N s 10 -1.424626 1 C s
159 -1.320761 6 N s 216 1.194667 9 H s
24 1.132577 1 C dxx 123 1.095850 5 O px
73 1.078140 3 N px 98 1.083103 4 C px
6 1.014796 1 C s 85 -1.009098 3 N dyy
Vector 202 Occ=0.000000D+00 E= 5.575591D+00
MO Center= 8.1D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.422757 7 N s 155 -3.632906 6 N s
159 2.683079 6 N s 25 2.438802 1 C dxy
188 -2.397508 7 N s 180 -1.818380 7 N s
225 1.766429 10 H s 97 -1.666471 4 C s
101 -1.574039 4 C s 203 -1.431191 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.751155D+00
MO Center= 1.7D-01, 3.7D-01, 7.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.760480 7 N s 215 2.680402 9 H s
72 2.610174 3 N s 112 -2.318917 4 C dxy
159 -2.319188 6 N s 152 1.798034 6 N px
65 1.738791 3 N px 225 -1.709645 10 H s
69 1.661977 3 N px 68 -1.478332 3 N s
Vector 204 Occ=0.000000D+00 E= 5.777420D+00
MO Center= 3.0D-01, 3.8D-01, 3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.181758 6 N s 112 1.845870 4 C dxy
156 -1.708878 6 N px 184 -1.655886 7 N s
188 -1.488947 7 N s 97 -1.452181 4 C s
114 1.447539 4 C dyy 98 -1.437944 4 C px
126 -1.441188 5 O s 170 -1.422444 6 N dxy
Vector 205 Occ=0.000000D+00 E= 5.817476D+00
MO Center= -6.1D-01, -1.1D+00, 4.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -1.783036 4 C s 68 1.770233 3 N s
69 1.668750 3 N px 12 -1.582972 1 C py
10 -1.517287 1 C s 36 1.484789 2 O px
184 1.484905 7 N s 112 -1.425141 4 C dxy
205 -1.362145 8 H s 25 -1.321344 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.956625D+00
MO Center= -4.3D-01, -6.8D-01, 3.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.816866 6 N s 68 2.669577 3 N s
27 -2.270126 1 C dyy 114 -1.541605 4 C dyy
184 -1.377384 7 N s 7 1.366946 1 C px
82 1.344892 3 N dxx 156 -1.340536 6 N px
11 1.225677 1 C px 36 1.158255 2 O px
Vector 207 Occ=0.000000D+00 E= 5.978202D+00
MO Center= 2.5D-01, 4.3D-01, 1.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.389221 3 N s 155 -3.285217 6 N s
215 -2.842205 9 H s 225 2.854201 10 H s
170 -1.929995 6 N dxy 82 1.687393 3 N dxx
169 -1.452496 6 N dxx 72 -1.343858 3 N s
226 1.303758 10 H s 221 -1.268753 9 H px
Vector 208 Occ=0.000000D+00 E= 6.215289D+00
MO Center= -6.3D-01, -1.6D+00, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.583677 1 C dxy 37 -1.993757 2 O py
8 -1.516725 1 C py 54 -1.345584 2 O dxy
27 1.228662 1 C dyy 101 -1.216685 4 C s
33 1.151493 2 O py 93 1.127017 4 C s
7 -1.076905 1 C px 184 -1.067082 7 N s
Vector 209 Occ=0.000000D+00 E= 6.625791D+00
MO Center= -2.7D-01, 1.8D+00, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.671396 4 C dyy 95 2.958896 4 C py
124 2.449429 5 O py 93 2.264526 4 C s
126 -1.814967 5 O s 143 -1.766405 5 O dyy
155 -1.685823 6 N s 25 -1.618838 1 C dxy
128 1.587245 5 O py 112 -1.385101 4 C dxy
Vector 210 Occ=0.000000D+00 E= 6.841040D+00
MO Center= -4.0D-01, 1.8D+00, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.711732 5 O dxz 142 -0.893758 5 O dxz
49 0.532398 2 O dxz 113 0.437552 4 C dxz
51 -0.398122 2 O dyz 138 0.388575 5 O dyz
55 -0.313188 2 O dxz 134 -0.268532 5 O dxx
57 0.236870 2 O dyz 139 0.230489 5 O dzz
Vector 211 Occ=0.000000D+00 E= 6.864145D+00
MO Center= -8.6D-01, -1.6D+00, 3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.542838 2 O dxz 55 -0.929083 2 O dxz
51 -0.717164 2 O dyz 136 -0.679078 5 O dxz
57 0.445748 2 O dyz 52 0.371300 2 O dzz
142 0.365705 5 O dxz 26 0.315963 1 C dxz
47 -0.303209 2 O dxx 48 0.298261 2 O dxy
Vector 212 Occ=0.000000D+00 E= 6.909940D+00
MO Center= -3.1D-01, 2.3D+00, -2.6D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.490342 4 C dyy 126 -1.086125 5 O s
95 0.937557 4 C py 134 -0.929338 5 O dxx
139 0.854095 5 O dzz 112 -0.829724 4 C dxy
93 0.740648 4 C s 99 0.718475 4 C py
124 0.689187 5 O py 159 0.685377 6 N s
Vector 213 Occ=0.000000D+00 E= 6.923488D+00
MO Center= -9.3D-01, -2.1D+00, 7.0D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.742140 2 O dyz 57 -1.155585 2 O dyz
49 0.883146 2 O dxz 28 -0.602850 1 C dyz
55 -0.572766 2 O dxz 26 -0.416047 1 C dxz
215 0.376544 9 H s 42 -0.340955 2 O pz
25 0.278635 1 C dxy 48 -0.242654 2 O dxy
Vector 214 Occ=0.000000D+00 E= 7.087498D+00
MO Center= -3.2D-01, 2.3D+00, -2.6D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.905719 5 O dyz 144 -1.427585 5 O dyz
115 -0.995710 4 C dyz 129 0.544497 5 O pz
135 -0.348805 5 O dxy 136 -0.295227 5 O dxz
171 0.262615 6 N dxz 141 0.257384 5 O dxy
139 -0.254933 5 O dzz 84 -0.232450 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.188254D+00
MO Center= -9.2D-01, -2.0D+00, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.198425 2 O s 40 1.802201 2 O px
27 -1.571824 1 C dyy 205 -1.497932 8 H s
184 1.380175 7 N s 47 -1.061513 2 O dxx
159 -0.933894 6 N s 25 0.911848 1 C dxy
6 -0.900223 1 C s 58 -0.839653 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.287516D+00
MO Center= -7.2D-01, -6.7D-01, -2.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.503654 2 O s 126 2.763761 5 O s
159 -1.642364 6 N s 24 -1.410564 1 C dxx
41 1.278973 2 O py 128 -1.277141 5 O py
6 -1.235913 1 C s 101 1.235017 4 C s
111 -1.230712 4 C dxx 114 -1.095186 4 C dyy
Vector 217 Occ=0.000000D+00 E= 7.308914D+00
MO Center= -3.1D-01, 2.3D+00, -2.6D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.700027 4 C dxy 135 -1.793337 5 O dxy
141 1.716564 5 O dxy 127 -0.993338 5 O px
184 -0.834798 7 N s 39 -0.763377 2 O s
126 0.708741 5 O s 151 0.659417 6 N s
159 0.626056 6 N s 64 -0.622411 3 N s
Vector 218 Occ=0.000000D+00 E= 7.347858D+00
MO Center= -5.6D-01, 4.9D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.098979 5 O s 39 -5.045122 2 O s
99 -2.851721 4 C py 114 -2.681601 4 C dyy
128 -2.577470 5 O py 12 -2.292745 1 C py
184 1.571650 7 N s 93 -1.487006 4 C s
111 -1.407200 4 C dxx 205 1.380237 8 H s
Vector 219 Occ=0.000000D+00 E= 7.453408D+00
MO Center= -9.1D-01, -1.8D+00, 5.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.899987 5 O s 188 2.852224 7 N s
101 2.552108 4 C s 41 -2.515430 2 O py
159 -2.477964 6 N s 14 -2.216830 1 C s
54 -2.212450 2 O dxy 11 -2.153339 1 C px
39 -2.065111 2 O s 48 1.947753 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.776889D+00
MO Center= -2.9D-01, -7.7D-01, 6.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.115897 1 C s 6 5.587259 1 C s
97 3.427822 4 C s 18 -3.088475 1 C dxx
23 -3.091815 1 C dzz 21 -3.055530 1 C dyy
24 -2.962170 1 C dxx 27 -2.945390 1 C dyy
29 -2.896200 1 C dzz 2 -1.760373 1 C s
Vector 221 Occ=0.000000D+00 E= 8.880639D+00
MO Center= -1.2D-01, 1.1D+00, -9.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.119288 4 C s 93 5.449041 4 C s
159 -3.503190 6 N s 114 -3.223715 4 C dyy
108 -3.069191 4 C dyy 188 3.056780 7 N s
110 -3.021158 4 C dzz 105 -2.989792 4 C dxx
116 -2.856508 4 C dzz 111 -2.793177 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.272612D+01
MO Center= 1.0D+00, -2.3D-01, 2.0D-01, r^2= 9.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.093043 7 N s 155 -5.787226 6 N s
188 -5.008805 7 N s 180 4.951142 7 N s
159 4.423197 6 N s 151 -3.810756 6 N s
14 2.733438 1 C s 197 -2.515792 7 N dzz
192 -2.502748 7 N dxx 195 -2.446355 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281130D+01
MO Center= -9.7D-01, 1.6D-01, -1.4D-01, r^2= 5.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.795474 3 N s 64 6.394967 3 N s
81 -3.272142 3 N dzz 79 -3.224764 3 N dyy
76 -3.196857 3 N dxx 82 -3.047512 3 N dxx
85 -2.960796 3 N dyy 87 -2.817371 3 N dzz
72 -1.927765 3 N s 60 -1.881232 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287689D+01
MO Center= 1.0D+00, 4.8D-02, 1.8D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.328394 6 N s 151 5.266512 6 N s
180 4.547353 7 N s 184 3.808265 7 N s
166 -2.570459 6 N dyy 168 -2.530440 6 N dzz
163 -2.488871 6 N dxx 172 -2.200592 6 N dyy
169 -2.134731 6 N dxx 174 -2.100677 6 N dzz
Vector 225 Occ=0.000000D+00 E= 1.767192D+01
MO Center= -8.9D-01, -1.7D+00, 4.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.286393 2 O s 39 6.139902 2 O s
47 -3.152452 2 O dxx 50 -3.145506 2 O dyy
52 -3.160344 2 O dzz 43 -2.722143 2 O s
56 -2.666869 2 O dyy 53 -2.627891 2 O dxx
58 -2.639432 2 O dzz 122 2.565922 5 O s
Vector 226 Occ=0.000000D+00 E= 1.778153D+01
MO Center= -3.8D-01, 1.9D+00, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.118805 5 O s 122 7.024921 5 O s
137 -3.167351 5 O dyy 134 -3.146628 5 O dxx
139 -3.153761 5 O dzz 99 -3.086726 4 C py
39 -2.974442 2 O s 140 -2.814715 5 O dxx
145 -2.799412 5 O dzz 143 -2.650368 5 O dyy
Vector 227 Occ=0.000000D+00 E= 3.578935D+01
MO Center= -1.2D-01, 9.4D-01, -8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.665665 4 C s 93 4.851165 4 C s
89 -4.288137 4 C s 159 -4.044478 6 N s
188 3.577236 7 N s 111 -3.206344 4 C dxx
10 -3.166089 1 C s 114 -3.169462 4 C dyy
116 -3.167983 4 C dzz 110 -2.702778 4 C dzz
Vector 228 Occ=0.000000D+00 E= 3.585668D+01
MO Center= -2.7D-01, -6.6D-01, 5.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.316195 1 C s 97 5.424051 4 C s
6 4.987199 1 C s 2 -4.298360 1 C s
29 -3.174248 1 C dzz 27 -3.045459 1 C dyy
24 -2.957115 1 C dxx 23 -2.710695 1 C dzz
18 -2.607736 1 C dxx 21 -2.588439 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.020316D+01
MO Center= 7.3D-01, -3.8D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.961730 7 N s 180 4.318044 7 N s
188 -3.842494 7 N s 176 -3.602702 7 N s
68 3.189322 3 N s 155 2.981708 6 N s
151 2.496591 6 N s 201 -2.236491 7 N dyy
203 -2.176623 7 N dzz 175 2.145954 7 N s
Vector 230 Occ=0.000000D+00 E= 5.116030D+01
MO Center= 8.7D-01, 1.2D-01, 1.5D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.589682 6 N s 184 -6.680558 7 N s
188 5.233422 7 N s 159 -5.097735 6 N s
147 -3.482323 6 N s 151 3.449221 6 N s
68 3.321159 3 N s 101 2.750375 4 C s
14 -2.695547 1 C s 169 -2.681997 6 N dxx
Vector 231 Occ=0.000000D+00 E= 5.133261D+01
MO Center= -5.4D-01, 2.4D-01, -8.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.540057 3 N s 64 4.275243 3 N s
60 -3.997315 3 N s 155 -3.586159 6 N s
159 3.457927 6 N s 82 -3.006609 3 N dxx
85 -2.836899 3 N dyy 72 -2.815245 3 N s
87 -2.646380 3 N dzz 81 -2.385797 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707701D+01
MO Center= -6.2D-01, 2.2D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.302488 5 O s 39 4.009261 2 O s
35 3.697149 2 O s 122 3.706647 5 O s
118 -3.132811 5 O s 31 -3.009334 2 O s
43 -2.202989 2 O s 117 1.960263 5 O s
30 1.881207 2 O s 140 -1.841740 5 O dxx
Vector 233 Occ=0.000000D+00 E= 6.741132D+01
MO Center= -6.5D-01, 3.4D-02, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.393263 5 O s 39 -5.436011 2 O s
35 -3.696512 2 O s 122 3.371918 5 O s
31 3.157393 2 O s 118 -3.023400 5 O s
99 -2.917135 4 C py 184 2.923029 7 N s
155 -2.601277 6 N s 101 -2.087105 4 C s
center of mass
--------------
x = -0.19580863 y = 0.10842459 z = 0.00501385
moments of inertia (a.u.)
------------------
795.168797986039 -77.286244468678 -28.712165502456
-77.286244468678 253.164605248986 63.679676533284
-28.712165502456 63.679676533284 1027.393877555120
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.081029 5.048336 5.048336 -10.177701
1 0 1 0 -1.180796 -2.613361 -2.613361 4.045926
1 0 0 1 0.164338 -0.157846 -0.157846 0.480031
2 2 0 0 -25.410195 -81.450211 -81.450211 137.490227
2 1 1 0 2.099015 -19.850958 -19.850958 41.800932
2 1 0 1 -0.086906 -7.717869 -7.717869 15.348832
2 0 2 0 -33.534645 -221.274356 -221.274356 409.014067
2 0 1 1 0.387329 16.680894 16.680894 -32.974459
2 0 0 2 -30.244837 -17.856724 -17.856724 5.468611
Line search:
step= 1.00 grad=-1.1D-03 hess= 2.3D-03 energy= -392.707666 mode=bracket
new step= 0.25 predicted energy= -392.708978
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 C 6.0000 -0.29433246 -0.97371706 0.07706455
2 O 8.0000 -0.92898935 -2.14715243 0.10665296
3 N 7.0000 -0.99873883 0.16675275 -0.16088715
4 C 6.0000 -0.10120251 1.24295204 -0.10911134
5 O 8.0000 -0.33870320 2.41813242 -0.23757449
6 N 7.0000 1.08261213 0.60330567 0.13852478
7 N 7.0000 0.96280402 -0.77667258 0.24206993
8 H 1.0000 -0.27423119 -2.83283023 0.27279366
9 H 1.0000 -1.99777445 0.26552808 -0.20296505
10 H 1.0000 1.98756176 1.03394945 0.14108097
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.7318309235
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3414364047 4.1641964786 0.9622664233
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1834.5
Time prior to 1st pass: 1834.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7068724199 -6.95D+02 6.75D-04 1.47D-02 1841.6
d= 0,ls=0.0,diis 2 -392.7088687007 -2.00D-03 1.10D-04 6.02D-04 1848.5
d= 0,ls=0.0,diis 3 -392.7089347683 -6.61D-05 4.09D-05 3.50D-04 1855.4
d= 0,ls=0.0,diis 4 -392.7089661621 -3.14D-05 1.49D-05 2.45D-05 1862.4
d= 0,ls=0.0,diis 5 -392.7089687825 -2.62D-06 4.94D-06 2.91D-06 1869.3
d= 0,ls=0.0,diis 6 -392.7089690742 -2.92D-07 1.91D-06 4.65D-07 1876.1
Total DFT energy = -392.708969074191
One electron energy = -1134.560678003799
Coulomb energy = 488.943386656372
Exchange-Corr. energy = -49.823508650217
Nuclear repulsion energy = 302.731830923453
Numeric. integr. density = 51.999987468824
Total iterative time = 41.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970452D+01
MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464393 2 O s
39 0.025193 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960262D+01
MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464457 5 O s
126 0.029904 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482359D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560328 6 N s 147 0.458884 6 N s
155 0.039406 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481987D+01
MO Center= -1.0D+00, 1.7D-01, -1.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560310 3 N s 60 0.458893 3 N s
68 0.037990 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479251D+01
MO Center= 9.6D-01, -7.8D-01, 2.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.041021 7 N s 188 -0.029063 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069552D+01
MO Center= -2.9D-01, -9.7D-01, 7.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453218 1 C s
10 0.069496 1 C s 6 0.028151 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069112D+01
MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566500 4 C s 89 0.453287 4 C s
97 0.068709 4 C s 93 0.026727 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260241D+00
MO Center= -4.7D-01, -1.3D+00, 9.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404169 2 O s 39 0.248733 2 O s
6 0.212216 1 C s 64 0.154244 3 N s
180 0.142384 7 N s 31 -0.137913 2 O s
151 0.128425 6 N s 10 0.097148 1 C s
93 0.092361 4 C s 2 -0.088461 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209541D+00
MO Center= -1.3D-01, 1.5D-01, -2.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.274164 2 O s 151 -0.228097 6 N s
122 -0.226922 5 O s 93 -0.210433 4 C s
39 0.199378 2 O s 126 -0.173210 5 O s
64 -0.164016 3 N s 180 -0.128630 7 N s
97 -0.094804 4 C s 31 -0.093684 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147734D+00
MO Center= -2.9D-02, 1.2D+00, -8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.395119 5 O s 126 0.263745 5 O s
180 -0.198943 7 N s 151 -0.164635 6 N s
118 -0.136093 5 O s 35 0.126849 2 O s
93 0.113301 4 C s 95 0.113833 4 C py
91 0.096579 4 C py 6 -0.090621 1 C s
Vector 11 Occ=2.000000D+00 E=-1.048245D+00
MO Center= -3.3D-01, 1.2D-01, -3.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.418069 3 N s 151 -0.236017 6 N s
68 0.183964 3 N s 180 -0.174964 7 N s
60 -0.143812 3 N s 155 -0.122702 6 N s
184 -0.096705 7 N s 59 -0.092647 3 N s
147 0.083026 6 N s 7 -0.075093 1 C px
Vector 12 Occ=2.000000D+00 E=-9.398753D-01
MO Center= 5.3D-01, 2.9D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302578 6 N s 180 -0.297230 7 N s
6 -0.217036 1 C s 122 -0.139397 5 O s
155 0.139613 6 N s 93 0.135127 4 C s
184 -0.119611 7 N s 35 0.112226 2 O s
147 -0.101603 6 N s 176 0.100267 7 N s
Vector 13 Occ=2.000000D+00 E=-7.757387D-01
MO Center= -2.1D-01, -3.9D-01, 2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.212479 4 C s 37 -0.179611 2 O py
66 0.155403 3 N py 6 -0.139140 1 C s
152 -0.138816 6 N px 7 0.130431 1 C px
33 -0.120995 2 O py 41 -0.118072 2 O py
225 -0.115826 10 H s 151 -0.114768 6 N s
Vector 14 Occ=2.000000D+00 E=-7.556660D-01
MO Center= -2.9D-01, -1.5D-01, 6.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236216 1 C s 180 -0.168275 7 N s
65 0.158052 3 N px 93 0.153493 4 C s
215 -0.145518 9 H s 37 0.139225 2 O py
64 -0.139620 3 N s 152 -0.130571 6 N px
68 -0.113960 3 N s 94 0.112447 4 C px
Vector 15 Occ=2.000000D+00 E=-6.627598D-01
MO Center= -2.9D-01, -4.3D-01, 2.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197992 1 C py 66 -0.157648 3 N py
93 -0.150999 4 C s 182 0.146244 7 N py
153 -0.142317 6 N py 37 -0.131259 2 O py
4 0.128482 1 C py 65 0.128633 3 N px
126 0.123261 5 O s 122 0.118714 5 O s
Vector 16 Occ=2.000000D+00 E=-6.344178D-01
MO Center= -1.1D-01, -6.5D-01, 7.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213742 2 O py 153 -0.163111 6 N py
66 0.144545 3 N py 33 0.143714 2 O py
41 0.142526 2 O py 205 -0.134081 8 H s
8 -0.122190 1 C py 93 0.113286 4 C s
94 -0.111609 4 C px 149 -0.106954 6 N py
Vector 17 Occ=2.000000D+00 E=-6.032788D-01
MO Center= -1.9D-02, 2.6D-01, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.191360 6 N px 65 0.175051 3 N px
225 0.140578 10 H s 215 -0.135937 9 H s
94 -0.131819 4 C px 148 0.128784 6 N px
9 -0.122026 1 C pz 96 -0.119902 4 C pz
61 0.116852 3 N px 67 -0.102018 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.895400D-01
MO Center= -7.5D-02, 4.6D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.145334 6 N px 9 0.143825 1 C pz
67 0.141137 3 N pz 94 -0.141785 4 C px
65 0.132912 3 N px 38 0.131886 2 O pz
154 0.122282 6 N pz 42 0.113164 2 O pz
71 0.112579 3 N pz 183 0.110725 7 N pz
Vector 19 Occ=2.000000D+00 E=-5.336265D-01
MO Center= -5.0D-01, 7.7D-01, -1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265145 5 O s 124 0.253427 5 O py
36 0.220538 2 O px 122 0.207125 5 O s
120 0.179508 5 O py 95 -0.175748 4 C py
40 0.171238 2 O px 128 0.161447 5 O py
32 0.150380 2 O px 93 -0.145888 4 C s
Vector 20 Occ=2.000000D+00 E=-5.128411D-01
MO Center= -4.4D-01, -3.8D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.216567 2 O px 38 -0.189431 2 O pz
40 0.172511 2 O px 42 -0.169383 2 O pz
32 0.147239 2 O px 39 -0.138288 2 O s
34 -0.126183 2 O pz 124 -0.125569 5 O py
125 0.125390 5 O pz 96 0.121268 4 C pz
Vector 21 Occ=2.000000D+00 E=-5.102568D-01
MO Center= -4.2D-01, -3.7D-01, -1.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.232231 2 O pz 42 0.201023 2 O pz
36 0.164919 2 O px 34 0.155527 2 O pz
39 -0.150546 2 O s 124 -0.140240 5 O py
96 -0.135484 4 C pz 40 0.125297 2 O px
32 0.112859 2 O px 126 -0.111498 5 O s
Vector 22 Occ=2.000000D+00 E=-4.298790D-01
MO Center= 2.3D-01, 3.8D-01, 5.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.225934 7 N pz 125 0.215146 5 O pz
187 -0.186332 7 N pz 129 0.182229 5 O pz
154 -0.182653 6 N pz 38 0.154127 2 O pz
158 -0.154568 6 N pz 179 -0.146652 7 N pz
121 0.144043 5 O pz 42 0.141949 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.263197D-01
MO Center= 7.6D-01, -2.8D-01, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.253707 7 N px 180 0.248571 7 N s
185 0.214494 7 N px 184 0.210237 7 N s
177 0.177887 7 N px 182 -0.172469 7 N py
186 -0.151351 7 N py 6 -0.138663 1 C s
151 -0.127863 6 N s 123 0.125792 5 O px
Vector 24 Occ=2.000000D+00 E=-3.947433D-01
MO Center= -5.2D-01, 9.2D-02, -7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323775 3 N pz 71 0.299162 3 N pz
63 0.208202 3 N pz 38 -0.172927 2 O pz
154 -0.173125 6 N pz 42 -0.162649 2 O pz
158 -0.159628 6 N pz 125 -0.132305 5 O pz
34 -0.115692 2 O pz 129 -0.115157 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.573318D-01
MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362314 5 O px 127 0.329460 5 O px
119 0.245930 5 O px 184 -0.145566 7 N s
159 -0.143747 6 N s 112 0.142492 4 C dxy
66 0.128114 3 N py 182 0.108505 7 N py
153 -0.094427 6 N py 152 0.090336 6 N px
Vector 26 Occ=2.000000D+00 E=-2.909730D-01
MO Center= 3.1D-01, 2.9D-01, 5.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245884 6 N pz 154 0.236964 6 N pz
183 -0.227662 7 N pz 187 -0.224252 7 N pz
125 -0.213925 5 O pz 129 -0.198488 5 O pz
9 -0.164014 1 C pz 13 -0.155604 1 C pz
150 0.154767 6 N pz 179 -0.150019 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.154064D-02
MO Center= -6.9D-01, -2.3D+00, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.850158 4 C s 207 -1.714142 8 H s
188 1.551825 7 N s 16 -1.482074 1 C py
14 -1.439311 1 C s 72 1.239276 3 N s
217 -0.970376 9 H s 103 -0.612435 4 C py
227 -0.451213 10 H s 73 -0.434062 3 N px
Vector 28 Occ=0.000000D+00 E= 6.585825D-03
MO Center= 2.8D-01, -4.0D-01, 9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.601727 8 H s 227 -1.478960 10 H s
217 -1.317526 9 H s 16 1.071610 1 C py
188 0.972531 7 N s 160 0.691275 6 N px
161 0.517000 6 N py 226 -0.516565 10 H s
73 -0.477610 3 N px 130 0.454241 5 O s
Vector 29 Occ=0.000000D+00 E= 1.167283D-02
MO Center= 2.0D-01, 4.5D-01, -9.7D-04, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.154560 9 H s 227 -2.154249 10 H s
188 1.945802 7 N s 14 -1.611847 1 C s
101 1.543168 4 C s 160 1.487629 6 N px
73 1.432330 3 N px 159 -1.436631 6 N s
16 -0.955311 1 C py 102 0.703258 4 C px
Vector 30 Occ=0.000000D+00 E= 4.119197D-02
MO Center= -2.6D-01, -3.9D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.596868 1 C pz 73 1.135993 3 N px
104 0.971047 4 C pz 72 0.736077 3 N s
160 0.738822 6 N px 216 0.668096 9 H s
75 -0.639000 3 N pz 101 -0.612265 4 C s
10 -0.489854 1 C s 226 -0.432411 10 H s
Vector 31 Occ=0.000000D+00 E= 5.155910D-02
MO Center= -1.3D-01, -1.2D-02, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.341869 1 C s 101 5.004200 4 C s
72 -3.373840 3 N s 188 -3.142646 7 N s
97 1.873125 4 C s 10 1.801482 1 C s
217 -1.628847 9 H s 227 -1.599867 10 H s
159 -1.510404 6 N s 130 -1.409405 5 O s
Vector 32 Occ=0.000000D+00 E= 5.990232D-02
MO Center= -1.1D+00, 9.3D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.735493 4 C py 101 3.598089 4 C s
16 -3.056361 1 C py 159 -2.602021 6 N s
72 -2.306490 3 N s 130 2.199612 5 O s
15 -2.169655 1 C px 43 -2.078994 2 O s
207 -1.974233 8 H s 10 1.457623 1 C s
Vector 33 Occ=0.000000D+00 E= 6.220385D-02
MO Center= 3.4D-01, -4.3D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.991799 7 N s 15 -4.404074 1 C px
159 -2.873766 6 N s 72 -2.286173 3 N s
16 1.999856 1 C py 101 1.838241 4 C s
102 1.743514 4 C px 217 -1.640125 9 H s
130 -1.451915 5 O s 74 1.274842 3 N py
Vector 34 Occ=0.000000D+00 E= 6.957989D-02
MO Center= 2.1D-01, -4.0D-01, 2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.763562 4 C s 14 0.702895 1 C s
13 -0.672024 1 C pz 72 -0.596483 3 N s
191 0.548952 7 N pz 187 0.369469 7 N pz
217 -0.336102 9 H s 104 -0.330998 4 C pz
159 -0.330454 6 N s 9 -0.324988 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.326613D-02
MO Center= -3.4D-01, 3.7D-01, -7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.997646 1 C pz 104 -1.624114 4 C pz
159 0.917802 6 N s 160 -0.899183 6 N px
191 -0.714881 7 N pz 73 -0.568860 3 N px
101 -0.541339 4 C s 100 0.490345 4 C pz
188 -0.476828 7 N s 226 0.473559 10 H s
Vector 36 Occ=0.000000D+00 E= 9.080726D-02
MO Center= -2.9D-01, 9.2D-01, -1.8D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.941687 4 C pz 17 -1.098036 1 C pz
162 -0.799795 6 N pz 159 0.676661 6 N s
133 -0.673272 5 O pz 191 0.566025 7 N pz
14 0.557119 1 C s 101 -0.555731 4 C s
100 0.528989 4 C pz 75 -0.514762 3 N pz
Vector 37 Occ=0.000000D+00 E= 9.645538D-02
MO Center= 1.0D-02, -7.8D-01, 7.9D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.130130 7 N s 72 6.730772 3 N s
14 5.257288 1 C s 159 4.499559 6 N s
16 -4.445043 1 C py 101 -3.850164 4 C s
207 -3.711944 8 H s 103 3.500651 4 C py
43 -3.058380 2 O s 102 2.954008 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089822D-01
MO Center= -1.5D-01, 9.3D-01, -1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.509867 6 N s 14 8.372990 1 C s
101 -7.649590 4 C s 102 -6.476859 4 C px
72 -3.527219 3 N s 217 -3.107439 9 H s
227 3.096969 10 H s 103 3.016143 4 C py
188 -2.647286 7 N s 15 -2.417332 1 C px
Vector 39 Occ=0.000000D+00 E= 1.179129D-01
MO Center= 9.3D-02, -9.9D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.354835 4 C s 14 -17.537006 1 C s
188 11.916915 7 N s 16 -10.719454 1 C py
159 -8.610862 6 N s 103 -7.834521 4 C py
207 -3.242859 8 H s 74 -2.794094 3 N py
190 2.728614 7 N py 43 -2.627633 2 O s
Vector 40 Occ=0.000000D+00 E= 1.362873D-01
MO Center= 5.0D-02, 1.5D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.191991 1 C s 75 -1.407356 3 N pz
72 -1.385309 3 N s 97 1.370204 4 C s
16 1.350237 1 C py 10 1.254856 1 C s
73 -1.092565 3 N px 159 1.044950 6 N s
217 -0.974046 9 H s 162 0.945821 6 N pz
Vector 41 Occ=0.000000D+00 E= 1.394493D-01
MO Center= -2.4D+00, 2.2D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.532404 1 C s 159 9.448938 6 N s
101 -7.603825 4 C s 16 7.249692 1 C py
188 -5.953998 7 N s 73 -5.736598 3 N px
217 -4.789629 9 H s 72 -4.359763 3 N s
103 3.501418 4 C py 10 2.768342 1 C s
Vector 42 Occ=0.000000D+00 E= 1.441416D-01
MO Center= 1.0D+00, 4.0D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -8.063424 7 N s 159 7.483360 6 N s
14 -6.356381 1 C s 161 -5.442483 6 N py
190 -4.141571 7 N py 101 3.742636 4 C s
160 -3.456922 6 N px 72 -2.729178 3 N s
227 2.353468 10 H s 74 -1.827619 3 N py
Vector 43 Occ=0.000000D+00 E= 1.535088D-01
MO Center= 1.7D+00, 5.5D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.537701 7 N s 159 -6.176398 6 N s
160 -4.469068 6 N px 190 3.858679 7 N py
227 3.502373 10 H s 73 -3.362495 3 N px
101 -3.237839 4 C s 161 2.306874 6 N py
97 -1.913535 4 C s 216 -1.755407 9 H s
Vector 44 Occ=0.000000D+00 E= 1.730563D-01
MO Center= -3.6D-01, -1.2D+00, 6.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.824456 4 C s 16 -12.214926 1 C py
14 -9.625188 1 C s 159 -6.561416 6 N s
10 5.292705 1 C s 103 -5.144756 4 C py
188 4.645933 7 N s 207 -4.048331 8 H s
190 3.648345 7 N py 160 -2.542860 6 N px
Vector 45 Occ=0.000000D+00 E= 1.852826D-01
MO Center= 3.6D-01, -5.4D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.686216 4 C s 97 -3.255458 4 C s
15 -2.633714 1 C px 188 -2.616660 7 N s
189 2.350920 7 N px 103 -2.312413 4 C py
72 -2.140523 3 N s 160 -2.068569 6 N px
190 -2.051600 7 N py 43 -1.991469 2 O s
Vector 46 Occ=0.000000D+00 E= 1.995493D-01
MO Center= -1.7D-01, 4.3D-01, 8.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.439015 4 C s 72 -5.080541 3 N s
16 -3.422294 1 C py 159 -3.325692 6 N s
97 3.264057 4 C s 14 -2.408660 1 C s
103 -2.341833 4 C py 75 -2.008722 3 N pz
104 1.781498 4 C pz 162 -1.652196 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.011983D-01
MO Center= 9.9D-02, -5.4D-02, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.731427 4 C s 159 -7.005064 6 N s
16 -6.185542 1 C py 72 -5.791927 3 N s
14 -5.525081 1 C s 103 -4.351862 4 C py
97 4.073312 4 C s 188 2.235951 7 N s
190 1.608355 7 N py 162 1.566131 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.076899D-01
MO Center= 6.4D-01, -8.1D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.780581 7 N pz 162 -2.122966 6 N pz
14 -1.735371 1 C s 101 1.676040 4 C s
16 -1.411234 1 C py 17 -0.996344 1 C pz
75 0.895934 3 N pz 46 -0.671817 2 O pz
159 0.599661 6 N s 189 -0.581181 7 N px
Vector 49 Occ=0.000000D+00 E= 2.180204D-01
MO Center= 1.6D-01, -1.1D+00, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.489296 1 C s 72 -8.605617 3 N s
16 5.789023 1 C py 188 -4.197468 7 N s
10 3.898225 1 C s 97 3.714478 4 C s
101 -3.324608 4 C s 206 2.989555 8 H s
159 -2.596058 6 N s 43 -1.888251 2 O s
Vector 50 Occ=0.000000D+00 E= 2.295919D-01
MO Center= -5.1D-01, 9.6D-02, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.619116 1 C s 16 5.510010 1 C py
74 5.386862 3 N py 15 -3.816358 1 C px
102 3.522236 4 C px 101 -3.331464 4 C s
190 -2.989738 7 N py 160 2.829099 6 N px
159 -2.545857 6 N s 161 -2.249572 6 N py
Vector 51 Occ=0.000000D+00 E= 2.423422D-01
MO Center= -1.8D-01, -4.5D-01, -7.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.955983 6 N s 101 -11.247863 4 C s
14 8.536922 1 C s 72 -8.033012 3 N s
16 7.095387 1 C py 190 -6.074035 7 N py
188 -4.593406 7 N s 74 4.042018 3 N py
15 -3.664936 1 C px 43 -3.526009 2 O s
Vector 52 Occ=0.000000D+00 E= 2.480143D-01
MO Center= -1.3D-01, -9.1D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.747865 1 C s 16 8.172630 1 C py
101 -7.973805 4 C s 161 6.157974 6 N py
10 5.834547 1 C s 72 -5.796588 3 N s
188 5.824196 7 N s 159 -4.124036 6 N s
73 -3.066607 3 N px 97 2.759151 4 C s
Vector 53 Occ=0.000000D+00 E= 2.503130D-01
MO Center= -6.2D-01, -1.2D+00, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.700350 6 N s 101 -2.668192 4 C s
17 2.515156 1 C pz 14 2.084858 1 C s
188 -2.020630 7 N s 46 -1.992397 2 O pz
16 1.657442 1 C py 190 -1.583211 7 N py
191 -1.562277 7 N pz 72 -1.466815 3 N s
Vector 54 Occ=0.000000D+00 E= 2.701313D-01
MO Center= -7.6D-02, 2.2D-01, -1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.967173 1 C s 159 6.531331 6 N s
188 -6.248784 7 N s 73 -4.648344 3 N px
216 -4.176659 9 H s 74 3.741196 3 N py
10 3.703078 1 C s 226 -3.611451 10 H s
101 -2.856412 4 C s 97 2.287509 4 C s
Vector 55 Occ=0.000000D+00 E= 2.822671D-01
MO Center= -1.8D-02, 2.5D-01, -8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.032731 7 N s 14 10.274955 1 C s
101 -8.919821 4 C s 226 4.533592 10 H s
74 4.155555 3 N py 73 4.071915 3 N px
43 -4.045990 2 O s 160 -4.050341 6 N px
216 3.765991 9 H s 161 -3.693509 6 N py
Vector 56 Occ=0.000000D+00 E= 2.927577D-01
MO Center= -2.5D-02, 1.9D-02, 7.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.122874 7 N s 72 -11.488290 3 N s
161 8.840773 6 N py 159 -8.112880 6 N s
216 6.527342 9 H s 73 5.989518 3 N px
101 -5.241309 4 C s 190 4.797486 7 N py
102 -4.653495 4 C px 14 4.576396 1 C s
Vector 57 Occ=0.000000D+00 E= 3.042284D-01
MO Center= -6.0D-01, -4.4D-01, 2.8D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.436117 6 N s 188 -6.435981 7 N s
72 5.546245 3 N s 101 -4.182998 4 C s
160 -3.761145 6 N px 16 -2.829135 1 C py
45 -2.669935 2 O py 206 -2.386114 8 H s
130 -2.270367 5 O s 189 2.199191 7 N px
Vector 58 Occ=0.000000D+00 E= 3.173349D-01
MO Center= 2.4D-01, 3.9D-01, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.651120 7 N s 159 -15.161624 6 N s
190 8.606416 7 N py 101 -6.392597 4 C s
14 5.003512 1 C s 160 -3.982892 6 N px
206 3.780106 8 H s 103 3.524243 4 C py
161 3.522735 6 N py 73 -3.297544 3 N px
Vector 59 Occ=0.000000D+00 E= 3.204783D-01
MO Center= -3.4D-01, 1.7D+00, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.190940 7 N s 159 -4.319869 6 N s
104 -3.094676 4 C pz 133 2.517598 5 O pz
17 2.232309 1 C pz 190 1.869962 7 N py
46 -1.280082 2 O pz 191 -1.286156 7 N pz
162 1.157022 6 N pz 160 -1.133364 6 N px
Vector 60 Occ=0.000000D+00 E= 3.292510D-01
MO Center= -1.6D-01, 2.4D-01, -5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.788811 4 C s 14 12.541749 1 C s
72 10.864298 3 N s 73 8.223211 3 N px
188 -7.530226 7 N s 160 5.924425 6 N px
103 5.783410 4 C py 97 -4.476552 4 C s
206 4.272953 8 H s 226 -4.260041 10 H s
Vector 61 Occ=0.000000D+00 E= 3.382019D-01
MO Center= -8.1D-02, 1.5D+00, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.058515 6 N s 188 -18.733138 7 N s
190 -6.793471 7 N py 161 -6.435702 6 N py
14 5.861158 1 C s 101 -5.753864 4 C s
102 -4.262183 4 C px 160 4.133520 6 N px
226 -3.528578 10 H s 103 3.386186 4 C py
Vector 62 Occ=0.000000D+00 E= 3.448299D-01
MO Center= 2.2D-01, 1.5D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.588622 6 N s 188 -28.479885 7 N s
14 20.179291 1 C s 101 -20.056046 4 C s
103 9.906187 4 C py 16 8.912967 1 C py
190 -8.060376 7 N py 161 -7.752767 6 N py
160 -6.423404 6 N px 97 -5.852608 4 C s
Vector 63 Occ=0.000000D+00 E= 3.636364D-01
MO Center= 1.1D-01, 4.3D-01, -8.9D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.023412 6 N s 188 -21.979501 7 N s
101 -19.691869 4 C s 14 17.525836 1 C s
16 14.667172 1 C py 72 -10.839050 3 N s
190 -10.162080 7 N py 161 -8.212966 6 N py
103 7.406493 4 C py 130 6.727590 5 O s
Vector 64 Occ=0.000000D+00 E= 3.761619D-01
MO Center= -3.6D-01, -1.1D+00, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.911484 7 N s 43 12.756161 2 O s
101 -9.094752 4 C s 159 7.879111 6 N s
16 5.918907 1 C py 97 -5.716913 4 C s
160 -5.196826 6 N px 74 4.038467 3 N py
161 -3.509590 6 N py 14 3.481428 1 C s
Vector 65 Occ=0.000000D+00 E= 3.837616D-01
MO Center= -9.3D-02, -4.6D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.205861 4 C s 16 -10.590768 1 C py
159 -10.454029 6 N s 188 9.702740 7 N s
14 -8.144688 1 C s 190 6.847602 7 N py
103 -6.065599 4 C py 160 -5.987822 6 N px
43 -5.832308 2 O s 10 5.100873 1 C s
Vector 66 Occ=0.000000D+00 E= 4.028367D-01
MO Center= -6.1D-01, 1.2D+00, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.981110 5 O s 188 -9.735974 7 N s
74 -6.510795 3 N py 161 -5.112626 6 N py
159 4.589439 6 N s 97 -4.380104 4 C s
132 -4.210211 5 O py 45 -2.955411 2 O py
190 -2.923045 7 N py 43 -2.808137 2 O s
Vector 67 Occ=0.000000D+00 E= 4.727603D-01
MO Center= -5.2D-01, -5.7D-02, -1.8D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.732500 6 N s 101 7.138513 4 C s
216 5.847257 9 H s 16 -4.892405 1 C py
73 4.259904 3 N px 188 4.060213 7 N s
130 -3.840483 5 O s 14 -3.728545 1 C s
12 -3.234430 1 C py 226 3.241568 10 H s
Vector 68 Occ=0.000000D+00 E= 5.039605D-01
MO Center= 4.3D-02, 4.9D-01, -3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.707318 6 N s 188 -13.079800 7 N s
97 -12.153364 4 C s 101 -10.551664 4 C s
14 7.907699 1 C s 10 7.162762 1 C s
190 -5.569878 7 N py 130 4.894043 5 O s
226 -4.037589 10 H s 161 -3.959642 6 N py
Vector 69 Occ=0.000000D+00 E= 5.216707D-01
MO Center= -2.1D-01, -6.0D-01, 5.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.278063 6 N s 10 5.322617 1 C s
97 -4.717041 4 C s 188 -3.786673 7 N s
206 -3.361339 8 H s 16 -3.041540 1 C py
101 2.631095 4 C s 130 2.372372 5 O s
14 -2.285520 1 C s 190 -2.205790 7 N py
Vector 70 Occ=0.000000D+00 E= 5.490226D-01
MO Center= -8.9D-02, -4.2D-01, 3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.546981 1 C s 188 -5.760959 7 N s
43 -3.256240 2 O s 160 2.529869 6 N px
6 -2.420445 1 C s 14 2.333408 1 C s
72 1.962237 3 N s 159 1.798993 6 N s
97 1.619595 4 C s 13 1.511252 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.592190D-01
MO Center= -9.7D-02, -4.2D-01, -2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.291885 1 C s 97 13.282597 4 C s
72 -7.149881 3 N s 14 5.969581 1 C s
101 5.800556 4 C s 73 -4.803781 3 N px
6 -4.722758 1 C s 184 -4.181167 7 N s
11 3.640409 1 C px 43 -3.623981 2 O s
Vector 72 Occ=0.000000D+00 E= 5.792642D-01
MO Center= -3.0D-01, -1.3D+00, 3.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.697897 3 N s 10 10.688495 1 C s
14 8.979894 1 C s 68 -5.693236 3 N s
16 5.581140 1 C py 206 5.435661 8 H s
74 4.620409 3 N py 12 4.288701 1 C py
97 3.707432 4 C s 216 3.580809 9 H s
Vector 73 Occ=0.000000D+00 E= 6.008507D-01
MO Center= -2.3D-01, 8.9D-02, -3.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.007587 1 C s 72 -4.186306 3 N s
188 -4.115264 7 N s 14 4.060687 1 C s
97 -2.983186 4 C s 159 2.733833 6 N s
68 -2.623697 3 N s 101 -2.410427 4 C s
16 2.252762 1 C py 190 -1.829747 7 N py
Vector 74 Occ=0.000000D+00 E= 6.081145D-01
MO Center= 5.3D-01, -8.7D-02, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.732963 7 N s 72 8.156489 3 N s
68 6.427667 3 N s 14 -6.237868 1 C s
16 -5.274822 1 C py 99 5.263543 4 C py
130 -4.962489 5 O s 190 4.881933 7 N py
159 -4.790619 6 N s 101 4.448817 4 C s
Vector 75 Occ=0.000000D+00 E= 6.258682D-01
MO Center= -1.8D-01, -6.3D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.302164 1 C s 97 -2.537025 4 C s
188 -2.531534 7 N s 160 -1.868840 6 N px
159 1.799319 6 N s 226 1.450821 10 H s
13 1.329805 1 C pz 6 -1.219065 1 C s
98 -0.953031 4 C px 14 0.943931 1 C s
Vector 76 Occ=0.000000D+00 E= 6.313301D-01
MO Center= -3.9D-02, -3.2D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.619480 4 C s 159 -9.808984 6 N s
188 8.832170 7 N s 10 -8.022167 1 C s
99 -6.014621 4 C py 43 5.774749 2 O s
155 -4.973948 6 N s 160 4.996833 6 N px
68 -4.731845 3 N s 72 -4.751606 3 N s
Vector 77 Occ=0.000000D+00 E= 6.555756D-01
MO Center= -2.7D-01, 6.6D-01, -8.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.569445 6 N s 216 7.243609 9 H s
72 -5.981460 3 N s 73 5.716912 3 N px
226 -5.353955 10 H s 102 -5.084679 4 C px
101 -4.617027 4 C s 97 -4.133187 4 C s
161 3.978206 6 N py 10 -3.943714 1 C s
Vector 78 Occ=0.000000D+00 E= 6.636706D-01
MO Center= 4.9D-02, -2.1D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.280843 4 C s 11 -6.236819 1 C px
72 -5.692189 3 N s 184 5.123125 7 N s
188 3.368107 7 N s 43 -3.107526 2 O s
93 -2.962117 4 C s 39 -2.685666 2 O s
189 -2.541951 7 N px 74 2.391716 3 N py
Vector 79 Occ=0.000000D+00 E= 6.944009D-01
MO Center= -1.2D-01, -3.5D-01, -8.1D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.456311 6 N s 72 -2.869299 3 N s
98 -2.024518 4 C px 102 -1.896828 4 C px
226 -1.533512 10 H s 161 1.360803 6 N py
216 1.294004 9 H s 74 -1.231245 3 N py
100 1.130296 4 C pz 162 -0.899895 6 N pz
Vector 80 Occ=0.000000D+00 E= 7.210165D-01
MO Center= -5.9D-01, 5.1D-01, -2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.823431 3 N s 155 -5.021983 6 N s
101 -4.840624 4 C s 12 -4.007275 1 C py
73 3.962748 3 N px 98 3.855878 4 C px
69 3.551995 3 N px 159 -3.487232 6 N s
10 -3.396790 1 C s 97 -3.367122 4 C s
Vector 81 Occ=0.000000D+00 E= 7.247767D-01
MO Center= 1.2D-01, 3.9D-01, -1.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.153301 1 C py 73 -2.142050 3 N px
155 2.075646 6 N s 101 1.964371 4 C s
216 -1.947647 9 H s 72 -1.910813 3 N s
159 1.693977 6 N s 43 1.540572 2 O s
190 -1.447665 7 N py 160 1.439332 6 N px
Vector 82 Occ=0.000000D+00 E= 7.327148D-01
MO Center= -4.4D-02, -3.0D-01, 2.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.739208 1 C s 101 -10.944356 4 C s
99 -7.786179 4 C py 130 6.058736 5 O s
16 4.709762 1 C py 72 -4.719544 3 N s
184 4.681607 7 N s 126 3.433934 5 O s
97 -2.975004 4 C s 103 2.848545 4 C py
Vector 83 Occ=0.000000D+00 E= 7.349118D-01
MO Center= -1.9D-01, 1.0D+00, -2.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.182573 4 C s 130 -5.355368 5 O s
101 5.183304 4 C s 98 -5.151696 4 C px
10 4.889061 1 C s 160 -4.042736 6 N px
72 -3.533102 3 N s 226 3.273146 10 H s
43 -3.034306 2 O s 99 2.918896 4 C py
Vector 84 Occ=0.000000D+00 E= 7.705757D-01
MO Center= 2.0D-01, 4.9D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.343444 6 N s 155 -5.101940 6 N s
101 -4.610885 4 C s 160 -2.917596 6 N px
188 2.704738 7 N s 68 -2.533690 3 N s
11 -2.233074 1 C px 72 -1.874065 3 N s
151 1.812989 6 N s 43 -1.708094 2 O s
Vector 85 Occ=0.000000D+00 E= 7.753717D-01
MO Center= 4.1D-01, 2.2D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.088491 6 N s 155 -5.511314 6 N s
101 -4.165843 4 C s 72 -3.386700 3 N s
68 -3.325379 3 N s 160 -2.833849 6 N px
73 -2.812657 3 N px 11 -2.466930 1 C px
98 -1.973764 4 C px 151 1.938910 6 N s
Vector 86 Occ=0.000000D+00 E= 8.206456D-01
MO Center= 6.1D-01, 7.4D-02, 6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.219520 4 C s 188 9.454803 7 N s
159 -7.744640 6 N s 10 6.465020 1 C s
43 -5.285560 2 O s 68 -5.251566 3 N s
161 4.507371 6 N py 226 -3.976793 10 H s
160 3.899366 6 N px 156 3.485531 6 N px
Vector 87 Occ=0.000000D+00 E= 8.286235D-01
MO Center= -1.6D-01, 1.6D-01, 3.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.446597 3 N s 72 -8.323918 3 N s
184 -5.834328 7 N s 97 -5.798097 4 C s
160 -5.776231 6 N px 159 5.196710 6 N s
155 -4.423537 6 N s 226 4.338516 10 H s
73 -4.180888 3 N px 101 -3.497169 4 C s
Vector 88 Occ=0.000000D+00 E= 8.354536D-01
MO Center= 1.5D-01, -6.3D-03, -2.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.560213 1 C s 72 -6.355103 3 N s
184 -5.534918 7 N s 73 -4.386335 3 N px
68 4.296941 3 N s 155 -3.879602 6 N s
97 3.575425 4 C s 188 2.910290 7 N s
216 -2.843683 9 H s 14 2.679430 1 C s
Vector 89 Occ=0.000000D+00 E= 8.434225D-01
MO Center= 7.4D-01, -5.3D-01, 5.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.864565 7 N s 159 17.433555 6 N s
10 9.627465 1 C s 14 8.469305 1 C s
101 -7.290512 4 C s 68 -5.091738 3 N s
99 3.860773 4 C py 160 -3.672011 6 N px
130 -3.380789 5 O s 155 -2.907236 6 N s
Vector 90 Occ=0.000000D+00 E= 8.563924D-01
MO Center= 6.1D-01, -1.0D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.002644 6 N s 188 -4.041776 7 N s
155 -2.556050 6 N s 160 -2.461792 6 N px
10 1.934706 1 C s 101 -1.770664 4 C s
12 1.668971 1 C py 43 1.544029 2 O s
72 -1.510075 3 N s 97 -1.464267 4 C s
Vector 91 Occ=0.000000D+00 E= 8.600343D-01
MO Center= -5.7D-01, -6.8D-01, 3.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.385142 7 N s 159 12.468914 6 N s
101 -10.289190 4 C s 68 10.037464 3 N s
14 9.339496 1 C s 184 6.848499 7 N s
10 -5.645344 1 C s 16 4.807726 1 C py
12 -4.325708 1 C py 155 -4.148587 6 N s
Vector 92 Occ=0.000000D+00 E= 8.686887D-01
MO Center= -2.1D-01, -9.3D-01, 4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.353459 1 C px 97 1.353699 4 C s
160 1.213196 6 N px 226 -1.214850 10 H s
73 1.163667 3 N px 69 -1.087317 3 N px
26 -1.077202 1 C dxz 101 -0.971898 4 C s
184 -0.953305 7 N s 16 0.823475 1 C py
Vector 93 Occ=0.000000D+00 E= 9.219108D-01
MO Center= 1.7D-01, -5.0D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.573182 6 N s 159 -10.007823 6 N s
101 8.922672 4 C s 16 -7.525517 1 C py
43 -7.470237 2 O s 14 -7.188445 1 C s
188 5.813806 7 N s 97 -5.578164 4 C s
184 -5.190296 7 N s 72 4.711516 3 N s
Vector 94 Occ=0.000000D+00 E= 9.471428D-01
MO Center= -9.7D-02, -1.6D-01, -1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 15.299756 7 N s 10 -8.465547 1 C s
11 -5.940801 1 C px 68 5.888682 3 N s
155 -5.436952 6 N s 12 -4.372227 1 C py
43 -3.931883 2 O s 185 -3.831189 7 N px
98 3.368835 4 C px 180 -3.048128 7 N s
Vector 95 Occ=0.000000D+00 E= 9.573055D-01
MO Center= 1.4D-02, -1.4D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 10.130687 7 N s 155 -5.172741 6 N s
188 -4.980953 7 N s 43 -3.897128 2 O s
11 -3.817113 1 C px 159 3.414215 6 N s
12 -3.191935 1 C py 130 3.200911 5 O s
10 -2.794152 1 C s 161 -2.437667 6 N py
Vector 96 Occ=0.000000D+00 E= 9.703630D-01
MO Center= 6.8D-01, -1.8D-01, 1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.755451 6 N s 188 -17.787284 7 N s
155 -10.266482 6 N s 14 7.582566 1 C s
99 -7.292152 4 C py 10 7.193341 1 C s
101 -7.192072 4 C s 190 -6.789019 7 N py
130 6.225607 5 O s 68 -5.737562 3 N s
Vector 97 Occ=0.000000D+00 E= 1.009217D+00
MO Center= -3.2D-01, -6.5D-01, 9.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.339993 7 N s 10 6.697974 1 C s
69 -5.359936 3 N px 97 4.762871 4 C s
99 -3.846180 4 C py 68 -3.693922 3 N s
11 3.381760 1 C px 39 -3.260087 2 O s
155 -3.059613 6 N s 159 -2.581887 6 N s
Vector 98 Occ=0.000000D+00 E= 1.031613D+00
MO Center= -5.9D-02, 1.2D-01, 3.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.098368 3 N s 97 -2.037338 4 C s
10 -1.415999 1 C s 71 1.258429 3 N pz
28 -1.227062 1 C dyz 99 1.180479 4 C py
39 1.174579 2 O s 156 -1.161735 6 N px
159 1.108260 6 N s 188 -0.939227 7 N s
Vector 99 Occ=0.000000D+00 E= 1.063160D+00
MO Center= 2.9D-02, 1.0D-01, 1.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.512184 2 O s 101 -5.132324 4 C s
126 -4.478880 5 O s 39 -4.332259 2 O s
97 -4.280271 4 C s 99 4.229660 4 C py
16 3.385602 1 C py 93 3.044925 4 C s
14 2.941196 1 C s 155 2.903475 6 N s
Vector 100 Occ=0.000000D+00 E= 1.071848D+00
MO Center= -1.1D-01, 4.6D-01, 1.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.816518 5 O s 43 5.503358 2 O s
99 -5.457368 4 C py 188 -3.428463 7 N s
126 3.079843 5 O s 128 -2.965489 5 O py
160 2.660826 6 N px 12 2.454300 1 C py
226 -2.337869 10 H s 16 2.193653 1 C py
Vector 101 Occ=0.000000D+00 E= 1.090613D+00
MO Center= -4.3D-01, 5.7D-02, -4.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.955084 7 N s 188 4.887064 7 N s
97 4.697485 4 C s 159 -4.428040 6 N s
101 4.235024 4 C s 68 -4.202852 3 N s
99 -3.962546 4 C py 11 -3.767761 1 C px
156 3.254228 6 N px 14 -2.854091 1 C s
Vector 102 Occ=0.000000D+00 E= 1.101331D+00
MO Center= -6.7D-01, -7.0D-01, -7.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.186021 7 N s 101 6.682710 4 C s
159 -6.348441 6 N s 184 5.976516 7 N s
14 -5.060922 1 C s 43 -4.999153 2 O s
16 -4.742787 1 C py 11 -4.248579 1 C px
156 3.287185 6 N px 68 -3.199707 3 N s
Vector 103 Occ=0.000000D+00 E= 1.112864D+00
MO Center= -5.0D-01, -3.7D-01, -3.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.998820 7 N s 10 -7.073436 1 C s
101 -5.173376 4 C s 69 4.443759 3 N px
97 4.350403 4 C s 14 4.275125 1 C s
16 3.628702 1 C py 188 -2.856326 7 N s
103 2.752075 4 C py 185 -2.737183 7 N px
Vector 104 Occ=0.000000D+00 E= 1.152246D+00
MO Center= -7.5D-01, -1.3D+00, 1.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.852979 2 O pz 71 1.463543 3 N pz
10 -1.401469 1 C s 68 1.243641 3 N s
17 1.232119 1 C pz 46 -1.175580 2 O pz
115 1.001033 4 C dyz 100 -0.845705 4 C pz
39 0.836453 2 O s 72 0.812928 3 N s
Vector 105 Occ=0.000000D+00 E= 1.181362D+00
MO Center= -4.6D-01, 7.6D-01, -8.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.336851 2 O s 184 -6.565049 7 N s
11 4.590997 1 C px 126 4.045417 5 O s
130 -3.732361 5 O s 12 3.431348 1 C py
14 2.231221 1 C s 155 2.142463 6 N s
226 -2.040336 10 H s 72 2.021165 3 N s
Vector 106 Occ=0.000000D+00 E= 1.199357D+00
MO Center= -3.5D-01, -9.5D-02, -8.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.869931 4 C s 68 -12.382925 3 N s
155 -8.290311 6 N s 184 7.345605 7 N s
11 -6.309837 1 C px 72 -5.355338 3 N s
99 -5.086212 4 C py 69 -4.698166 3 N px
156 4.297085 6 N px 12 3.237809 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216267D+00
MO Center= -2.4D-02, 6.8D-01, 1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.805240 1 C s 184 -4.636708 7 N s
157 -2.708236 6 N py 99 2.327032 4 C py
97 -2.151166 4 C s 188 -2.160948 7 N s
155 2.150182 6 N s 6 -2.056264 1 C s
29 -1.793785 1 C dzz 68 1.631868 3 N s
Vector 108 Occ=0.000000D+00 E= 1.224786D+00
MO Center= -2.3D-01, 1.4D+00, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.449029 1 C s 68 -4.304752 3 N s
97 4.019970 4 C s 72 -2.054036 3 N s
12 1.949109 1 C py 14 1.856355 1 C s
157 -1.800732 6 N py 156 1.649664 6 N px
129 -1.603625 5 O pz 6 -1.462055 1 C s
Vector 109 Occ=0.000000D+00 E= 1.246274D+00
MO Center= 5.8D-02, 1.3D+00, -7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.252612 7 N s 10 4.091746 1 C s
14 3.282887 1 C s 68 -3.182622 3 N s
159 2.952568 6 N s 126 2.845331 5 O s
101 -2.783187 4 C s 39 -2.637486 2 O s
184 2.560197 7 N s 157 2.303704 6 N py
Vector 110 Occ=0.000000D+00 E= 1.258837D+00
MO Center= -1.6D-02, 7.2D-01, -5.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.327665 1 C s 72 -2.874450 3 N s
97 2.838486 4 C s 101 2.384959 4 C s
157 -2.168573 6 N py 155 -2.083225 6 N s
127 -1.713704 5 O px 6 -1.528023 1 C s
126 -1.528613 5 O s 29 -1.439523 1 C dzz
Vector 111 Occ=0.000000D+00 E= 1.301750D+00
MO Center= -6.8D-01, -1.8D-02, -1.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.872821 4 C s 159 -8.883551 6 N s
39 8.644609 2 O s 126 -7.989383 5 O s
188 7.623042 7 N s 10 -5.878615 1 C s
70 -5.733035 3 N py 12 5.597582 1 C py
11 5.272437 1 C px 184 -5.160712 7 N s
Vector 112 Occ=0.000000D+00 E= 1.326334D+00
MO Center= -1.2D-01, -2.4D-01, -1.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 11.205945 1 C py 39 9.345056 2 O s
97 -9.330123 4 C s 10 8.238632 1 C s
68 -6.108491 3 N s 70 4.624137 3 N py
188 -4.395239 7 N s 126 -4.179297 5 O s
159 4.070836 6 N s 93 3.655022 4 C s
Vector 113 Occ=0.000000D+00 E= 1.347004D+00
MO Center= 3.1D-01, 1.2D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.595722 1 C s 184 9.958116 7 N s
159 7.426942 6 N s 157 6.976546 6 N py
126 5.379018 5 O s 99 -5.233198 4 C py
188 -4.997531 7 N s 155 -4.890350 6 N s
97 -4.532294 4 C s 68 -4.250929 3 N s
Vector 114 Occ=0.000000D+00 E= 1.370373D+00
MO Center= 3.0D-01, 1.5D-01, 8.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.999043 4 C s 184 -4.968703 7 N s
157 -4.138017 6 N py 159 -3.973060 6 N s
98 3.750258 4 C px 12 3.365873 1 C py
69 -2.500781 3 N px 70 2.209435 3 N py
186 -2.047963 7 N py 39 1.949771 2 O s
Vector 115 Occ=0.000000D+00 E= 1.416426D+00
MO Center= -2.1D-01, -1.5D+00, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.212331 1 C s 39 6.347421 2 O s
97 4.648204 4 C s 6 -4.528463 1 C s
11 3.956681 1 C px 27 -3.583750 1 C dyy
101 3.594161 4 C s 184 -3.601654 7 N s
24 -3.198380 1 C dxx 29 -2.930232 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.424920D+00
MO Center= -5.5D-01, -1.5D-01, -9.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.938132 1 C s 99 5.411628 4 C py
68 4.635537 3 N s 126 -4.461777 5 O s
97 4.268469 4 C s 101 3.579955 4 C s
130 -3.395108 5 O s 43 -3.225810 2 O s
216 -3.161661 9 H s 159 -2.953981 6 N s
Vector 117 Occ=0.000000D+00 E= 1.435736D+00
MO Center= -6.2D-02, 6.3D-01, -1.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.209025 4 C py 97 7.750243 4 C s
126 -7.143925 5 O s 10 6.781211 1 C s
155 5.628544 6 N s 130 -4.682423 5 O s
184 -4.384902 7 N s 69 4.360946 3 N px
226 -3.990920 10 H s 216 3.786454 9 H s
Vector 118 Occ=0.000000D+00 E= 1.459363D+00
MO Center= -2.5D-01, 2.9D-01, 2.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.320110 1 C s 99 6.827630 4 C py
68 5.267562 3 N s 126 -5.196847 5 O s
130 -2.860610 5 O s 72 2.697347 3 N s
188 -2.660176 7 N s 6 -2.528189 1 C s
161 -2.214431 6 N py 226 2.179744 10 H s
Vector 119 Occ=0.000000D+00 E= 1.509919D+00
MO Center= -3.4D-01, 1.4D-01, -5.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.764419 5 O s 155 -8.876063 6 N s
99 -8.726243 4 C py 184 8.131557 7 N s
159 -6.887736 6 N s 98 3.982648 4 C px
156 3.445192 6 N px 10 -3.150907 1 C s
11 -2.986428 1 C px 12 -2.921532 1 C py
Vector 120 Occ=0.000000D+00 E= 1.527310D+00
MO Center= 9.0D-02, 1.5D-01, 6.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.535136 4 C s 93 -4.585916 4 C s
72 -4.519126 3 N s 101 4.308881 4 C s
156 -3.874188 6 N px 114 -3.760562 4 C dyy
111 -3.556788 4 C dxx 10 3.323444 1 C s
98 -3.261607 4 C px 116 -3.205618 4 C dzz
Vector 121 Occ=0.000000D+00 E= 1.559105D+00
MO Center= -2.1D-01, 5.0D-01, 9.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.965935 6 N s 126 6.664451 5 O s
70 5.490062 3 N py 101 5.218825 4 C s
188 5.047887 7 N s 11 -4.441706 1 C px
93 -4.375822 4 C s 97 4.258861 4 C s
39 -4.079689 2 O s 111 -3.652667 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.579263D+00
MO Center= -1.6D-01, -4.4D-01, -1.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.528293 4 C s 10 11.803026 1 C s
68 -11.847787 3 N s 72 -9.633138 3 N s
99 -8.959431 4 C py 69 -7.170176 3 N px
155 -5.858269 6 N s 14 5.671269 1 C s
156 5.289838 6 N px 126 4.093781 5 O s
Vector 123 Occ=0.000000D+00 E= 1.582305D+00
MO Center= -2.4D-01, 3.0D-01, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.790373 4 C s 159 -6.283155 6 N s
126 5.678922 5 O s 188 5.395945 7 N s
101 5.119709 4 C s 70 4.758284 3 N py
99 -4.455338 4 C py 93 -4.047769 4 C s
14 -3.882471 1 C s 155 -3.726686 6 N s
Vector 124 Occ=0.000000D+00 E= 1.585960D+00
MO Center= 2.6D-01, -2.4D-01, 7.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.457811 4 C s 99 -2.141214 4 C py
10 -2.011749 1 C s 155 -1.900029 6 N s
126 1.667744 5 O s 200 -1.670167 7 N dxz
156 1.518123 6 N px 157 1.468203 6 N py
160 1.428609 6 N px 226 -1.395732 10 H s
Vector 125 Occ=0.000000D+00 E= 1.607049D+00
MO Center= 1.0D-01, 3.8D-01, -5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.683462 4 C s 99 -7.244270 4 C py
156 6.947455 6 N px 155 -6.887848 6 N s
126 5.453705 5 O s 160 4.884280 6 N px
10 -4.695793 1 C s 188 4.714014 7 N s
226 -4.582954 10 H s 225 -4.550054 10 H s
Vector 126 Occ=0.000000D+00 E= 1.642925D+00
MO Center= 6.0D-02, 2.8D-03, 2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.814381 3 N s 155 -6.048653 6 N s
184 -5.793980 7 N s 69 4.973643 3 N px
11 3.807133 1 C px 126 -3.653253 5 O s
156 3.572489 6 N px 215 3.194655 9 H s
188 -3.016506 7 N s 99 2.949506 4 C py
Vector 127 Occ=0.000000D+00 E= 1.719364D+00
MO Center= 6.0D-01, 1.1D-01, 9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.697438 3 N s 202 1.531976 7 N dyz
97 -1.519281 4 C s 173 1.473765 6 N dyz
99 1.435465 4 C py 126 -1.399804 5 O s
155 1.379992 6 N s 171 1.355443 6 N dxz
70 -1.348476 3 N py 184 -1.278718 7 N s
Vector 128 Occ=0.000000D+00 E= 1.744504D+00
MO Center= -1.5D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.916835 3 N s 12 -6.294739 1 C py
69 5.303218 3 N px 10 -4.081953 1 C s
39 -4.065757 2 O s 184 4.073838 7 N s
72 3.422191 3 N s 156 -3.295697 6 N px
155 3.090203 6 N s 215 2.775055 9 H s
Vector 129 Occ=0.000000D+00 E= 1.827698D+00
MO Center= 1.7D-01, 2.7D-01, 2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.403759 3 N s 97 -7.997352 4 C s
10 -5.109652 1 C s 159 4.453579 6 N s
70 -3.213824 3 N py 155 3.139053 6 N s
98 -3.045243 4 C px 184 3.009176 7 N s
188 -2.600320 7 N s 69 2.557678 3 N px
Vector 130 Occ=0.000000D+00 E= 1.850140D+00
MO Center= -5.0D-01, -2.5D-01, -8.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.221721 4 C dxz 55 1.188523 2 O dxz
142 1.071357 5 O dxz 184 0.973878 7 N s
26 -0.820387 1 C dxz 68 -0.820521 3 N s
155 -0.814231 6 N s 97 0.763369 4 C s
57 -0.731862 2 O dyz 71 -0.655047 3 N pz
Vector 131 Occ=0.000000D+00 E= 1.882109D+00
MO Center= 1.9D-02, 3.7D-02, 2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.428683 7 N s 10 -9.275324 1 C s
14 -5.891566 1 C s 68 5.727612 3 N s
101 5.130506 4 C s 11 -4.980257 1 C px
69 4.957124 3 N px 185 -4.017020 7 N px
12 -3.854124 1 C py 72 3.780745 3 N s
Vector 132 Occ=0.000000D+00 E= 1.935099D+00
MO Center= 2.9D-01, -4.7D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.955291 7 N s 155 -8.378818 6 N s
186 5.772945 7 N py 68 -5.141531 3 N s
157 5.120539 6 N py 97 5.004209 4 C s
99 -4.648013 4 C py 10 -4.058837 1 C s
180 -3.600910 7 N s 14 3.412915 1 C s
Vector 133 Occ=0.000000D+00 E= 1.955707D+00
MO Center= -1.4D-01, 1.2D-01, 2.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.415330 3 N s 155 3.845379 6 N s
184 3.599869 7 N s 12 -2.908527 1 C py
87 -2.839935 3 N dzz 72 -2.651556 3 N s
215 -2.273694 9 H s 97 -2.261156 4 C s
64 -2.231632 3 N s 27 -2.039251 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.010861D+00
MO Center= 2.3D-01, -2.4D-02, 4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.488136 7 N s 155 11.284287 6 N s
11 5.628950 1 C px 185 4.690630 7 N px
68 3.503668 3 N s 98 -3.165885 4 C px
156 -2.965466 6 N px 10 2.358345 1 C s
97 -2.277587 4 C s 24 2.218606 1 C dxx
Vector 135 Occ=0.000000D+00 E= 2.021031D+00
MO Center= -1.4D-01, -1.0D-01, 9.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.167535 6 N s 159 -3.990657 6 N s
68 -2.992051 3 N s 188 2.572799 7 N s
184 -1.885225 7 N s 101 1.622240 4 C s
72 1.604063 3 N s 113 -1.530810 4 C dxz
186 -1.438528 7 N py 26 1.407171 1 C dxz
Vector 136 Occ=0.000000D+00 E= 2.028665D+00
MO Center= 4.9D-01, 1.8D-01, 8.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.626860 6 N s 159 -13.325368 6 N s
188 7.994558 7 N s 68 -6.184143 3 N s
101 5.747292 4 C s 72 4.288420 3 N s
14 -4.073125 1 C s 225 -3.970639 10 H s
161 3.716524 6 N py 184 -3.262044 7 N s
Vector 137 Occ=0.000000D+00 E= 2.047995D+00
MO Center= -5.6D-01, -1.1D+00, 3.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.220358 1 C dyz 155 1.796344 6 N s
57 1.714930 2 O dyz 26 1.510532 1 C dxz
84 -1.313751 3 N dxz 73 1.081535 3 N px
159 -1.075993 6 N s 160 1.066995 6 N px
115 -1.048887 4 C dyz 42 0.925684 2 O pz
Vector 138 Occ=0.000000D+00 E= 2.110015D+00
MO Center= 1.7D-01, -3.8D-01, 6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.921000 3 N s 10 -4.918968 1 C s
99 3.635773 4 C py 157 -3.259945 6 N py
186 -2.881735 7 N py 184 2.784060 7 N s
201 -2.652865 7 N dyy 185 -2.605704 7 N px
159 -2.481043 6 N s 188 2.258330 7 N s
Vector 139 Occ=0.000000D+00 E= 2.148277D+00
MO Center= -4.8D-02, -2.7D-02, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.593430 9 H s 159 5.653553 6 N s
39 -5.602609 2 O s 72 5.544062 3 N s
188 -5.509479 7 N s 225 4.503166 10 H s
114 4.338003 4 C dyy 82 -3.704305 3 N dxx
126 -3.615412 5 O s 184 3.486403 7 N s
Vector 140 Occ=0.000000D+00 E= 2.174685D+00
MO Center= -1.9D-01, -4.5D-01, 8.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.830961 7 N s 39 5.459857 2 O s
114 4.558844 4 C dyy 205 -4.359581 8 H s
225 3.580948 10 H s 40 3.144635 2 O px
68 3.150991 3 N s 27 -2.913490 1 C dyy
155 -2.809784 6 N s 126 -2.785874 5 O s
Vector 141 Occ=0.000000D+00 E= 2.208279D+00
MO Center= 2.1D-01, -7.4D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.687133 7 N s 188 -8.163900 7 N s
155 -6.441000 6 N s 159 4.248274 6 N s
25 4.001087 1 C dxy 68 -4.016772 3 N s
180 -3.639709 7 N s 14 3.495020 1 C s
203 -3.006669 7 N dzz 198 -2.889374 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.229605D+00
MO Center= -1.5D-01, 1.4D+00, -4.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.062910 4 C dyz 144 1.995341 5 O dyz
155 1.841561 6 N s 225 -1.445665 10 H s
12 1.388840 1 C py 129 -1.254809 5 O pz
159 -1.150223 6 N s 43 1.033982 2 O s
114 -0.974501 4 C dyy 184 -0.906455 7 N s
Vector 143 Occ=0.000000D+00 E= 2.242868D+00
MO Center= 3.2D-01, -1.2D-01, 8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.442518 7 N s 184 -5.182966 7 N s
215 3.183029 9 H s 14 -3.039182 1 C s
130 -2.582412 5 O s 12 -2.440874 1 C py
43 -2.450859 2 O s 225 2.310157 10 H s
159 -2.253829 6 N s 99 2.153482 4 C py
Vector 144 Occ=0.000000D+00 E= 2.376121D+00
MO Center= 7.3D-02, 3.9D-01, -1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.580513 6 N s 225 -4.914036 10 H s
215 4.696226 9 H s 72 -4.273432 3 N s
188 -4.062256 7 N s 82 -3.765335 3 N dxx
112 3.655943 4 C dxy 155 -3.654306 6 N s
169 3.667301 6 N dxx 151 3.156098 6 N s
Vector 145 Occ=0.000000D+00 E= 2.393946D+00
MO Center= -3.6D-01, -9.1D-01, 5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.992757 6 N s 205 5.610241 8 H s
155 -5.471744 6 N s 39 -5.344319 2 O s
188 -4.560631 7 N s 68 -3.045079 3 N s
10 2.806326 1 C s 70 2.818229 3 N py
215 -2.647664 9 H s 69 -2.358698 3 N px
Vector 146 Occ=0.000000D+00 E= 2.539266D+00
MO Center= -2.4D-01, -1.0D+00, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.560530 2 O s 12 4.088827 1 C py
225 -3.743969 10 H s 41 3.442214 2 O py
11 2.623255 1 C px 156 2.598085 6 N px
27 -2.516979 1 C dyy 6 -2.414800 1 C s
157 2.417862 6 N py 40 2.357370 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596739D+00
MO Center= -4.3D-01, -1.2D+00, 7.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.187060 2 O s 25 -4.103423 1 C dxy
12 3.058724 1 C py 184 2.208824 7 N s
205 -2.198810 8 H s 14 2.160064 1 C s
41 2.045544 2 O py 24 -2.023889 1 C dxx
68 -1.845889 3 N s 6 -1.712007 1 C s
Vector 148 Occ=0.000000D+00 E= 2.667128D+00
MO Center= 4.2D-02, 1.3D+00, -7.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.130540 4 C dxy 159 -3.687971 6 N s
188 2.965687 7 N s 25 2.942967 1 C dxy
126 2.584438 5 O s 14 -2.288622 1 C s
155 2.274785 6 N s 101 2.236086 4 C s
39 -1.985044 2 O s 172 -1.864620 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.713960D+00
MO Center= -2.6D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.070874 5 O s 99 -7.486462 4 C py
128 -6.246752 5 O py 39 -5.987880 2 O s
184 5.019251 7 N s 93 -4.639003 4 C s
12 -4.513978 1 C py 155 -4.487189 6 N s
114 -4.145389 4 C dyy 97 -3.379143 4 C s
Vector 150 Occ=0.000000D+00 E= 2.806990D+00
MO Center= -6.3D-01, -1.9D+00, 1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.586103 4 C s 68 -4.539169 3 N s
14 -4.438726 1 C s 16 -4.249629 1 C py
39 3.492261 2 O s 43 -3.504623 2 O s
188 2.945053 7 N s 10 2.770967 1 C s
72 2.541504 3 N s 159 -2.432467 6 N s
Vector 151 Occ=0.000000D+00 E= 2.889714D+00
MO Center= -2.6D-01, -6.8D-01, 5.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.732105 1 C pz 5 -1.217016 1 C pz
73 -0.951808 3 N px 160 -0.875242 6 N px
69 -0.787103 3 N px 10 0.771190 1 C s
216 -0.752248 9 H s 226 0.711644 10 H s
215 -0.705009 9 H s 13 -0.690839 1 C pz
Vector 152 Occ=0.000000D+00 E= 2.914316D+00
MO Center= -1.7D-01, 8.7D-01, -7.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.755590 4 C pz 92 -1.197143 4 C pz
100 -0.849422 4 C pz 9 -0.666090 1 C pz
39 0.654965 2 O s 73 -0.652159 3 N px
160 -0.635169 6 N px 144 0.617158 5 O dyz
216 -0.513344 9 H s 226 0.452493 10 H s
Vector 153 Occ=0.000000D+00 E= 3.066912D+00
MO Center= -9.3D-02, 5.0D-01, -3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.559521 3 N px 184 4.556022 7 N s
215 4.519153 9 H s 225 -4.386454 10 H s
159 -4.000983 6 N s 156 3.758910 6 N px
188 2.581558 7 N s 72 2.369733 3 N s
11 -2.245600 1 C px 101 2.243444 4 C s
Vector 154 Occ=0.000000D+00 E= 3.196616D+00
MO Center= -5.6D-01, 6.2D-01, -9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.466849 5 O s 39 5.103669 2 O s
43 -3.231836 2 O s 143 -2.193510 5 O dyy
99 -2.149543 4 C py 140 -2.067698 5 O dxx
145 -2.046146 5 O dzz 130 -1.896917 5 O s
184 -1.801799 7 N s 155 -1.725451 6 N s
Vector 155 Occ=0.000000D+00 E= 3.226002D+00
MO Center= -4.5D-01, -1.4D-01, -2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.450251 5 O s 39 -5.706621 2 O s
12 -3.053010 1 C py 159 2.607842 6 N s
69 2.562780 3 N px 114 -2.541924 4 C dyy
72 2.521059 3 N s 156 -2.052682 6 N px
188 -1.973248 7 N s 93 -1.933807 4 C s
Vector 156 Occ=0.000000D+00 E= 3.245944D+00
MO Center= -2.8D-01, 1.6D-01, -1.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.093448 5 O s 39 -4.165617 2 O s
99 -3.424013 4 C py 184 3.264379 7 N s
155 -2.788808 6 N s 72 -2.204262 3 N s
68 -2.029493 3 N s 69 -1.977421 3 N px
14 1.849276 1 C s 157 1.791539 6 N py
Vector 157 Occ=0.000000D+00 E= 3.271615D+00
MO Center= -1.0D-01, -1.3D-02, 1.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.301302 5 O s 184 5.265420 7 N s
39 -4.399299 2 O s 99 -4.282800 4 C py
155 -3.739855 6 N s 68 -2.786816 3 N s
156 2.682054 6 N px 72 -2.574069 3 N s
157 2.486351 6 N py 225 -2.445645 10 H s
Vector 158 Occ=0.000000D+00 E= 3.290941D+00
MO Center= -2.5D-01, 1.4D-01, -2.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.245688 3 N px 39 2.228550 2 O s
215 1.773742 9 H s 72 1.620246 3 N s
99 1.527468 4 C py 184 -1.357411 7 N s
155 1.337488 6 N s 126 -1.281881 5 O s
22 -1.238257 1 C dyz 114 -1.133328 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.335961D+00
MO Center= -2.0D-01, 3.9D-01, -3.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.034038 7 N s 39 -1.748790 2 O s
11 -1.472131 1 C px 155 -1.410631 6 N s
107 1.326157 4 C dxz 10 -1.260808 1 C s
113 -1.138081 4 C dxz 99 -1.009844 4 C py
157 1.000221 6 N py 126 0.877076 5 O s
Vector 160 Occ=0.000000D+00 E= 3.400838D+00
MO Center= -2.7D-01, 4.7D-01, -6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.346819 4 C s 68 -3.823791 3 N s
155 -3.015933 6 N s 99 -2.984219 4 C py
184 2.756416 7 N s 10 -2.250883 1 C s
11 -1.903700 1 C px 159 -1.589296 6 N s
95 1.432688 4 C py 130 1.436722 5 O s
Vector 161 Occ=0.000000D+00 E= 3.443518D+00
MO Center= -1.7D-01, 5.3D-01, -4.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.542123 4 C dyz 115 -1.394810 4 C dyz
28 -0.985464 1 C dyz 22 0.964903 1 C dyz
68 -0.834201 3 N s 26 -0.712957 1 C dxz
99 -0.709873 4 C py 106 -0.535130 4 C dxy
20 0.529985 1 C dxz 97 0.514638 4 C s
Vector 162 Occ=0.000000D+00 E= 3.445841D+00
MO Center= -1.2D-01, -1.2D-01, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.733719 7 N s 10 -4.254529 1 C s
126 3.635257 5 O s 155 -3.190565 6 N s
11 -2.062768 1 C px 99 -2.066869 4 C py
39 -1.970295 2 O s 159 1.914311 6 N s
101 -1.674235 4 C s 12 -1.581838 1 C py
Vector 163 Occ=0.000000D+00 E= 3.464294D+00
MO Center= -2.6D-01, 2.5D-01, -3.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.696921 6 N s 97 -3.289095 4 C s
156 -2.501022 6 N px 10 -2.008939 1 C s
112 1.736606 4 C dxy 98 -1.719463 4 C px
225 1.657293 10 H s 39 -1.622698 2 O s
25 1.502042 1 C dxy 99 1.432187 4 C py
Vector 164 Occ=0.000000D+00 E= 3.530548D+00
MO Center= -2.3D-01, 4.4D-01, -4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.890923 3 N s 97 -2.786443 4 C s
112 -2.554345 4 C dxy 69 2.351148 3 N px
99 2.141482 4 C py 94 2.057724 4 C px
98 2.061712 4 C px 70 1.821786 3 N py
27 -1.653605 1 C dyy 39 1.543756 2 O s
Vector 165 Occ=0.000000D+00 E= 3.569129D+00
MO Center= 1.1D-02, 1.8D-01, 1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.789199 3 N s 155 3.783489 6 N s
69 3.120645 3 N px 10 -3.033836 1 C s
215 2.783363 9 H s 126 -2.635054 5 O s
68 2.528999 3 N s 99 2.213121 4 C py
112 -2.053823 4 C dxy 184 -1.985642 7 N s
Vector 166 Occ=0.000000D+00 E= 3.616024D+00
MO Center= -1.5D-01, -3.1D-01, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.343759 1 C s 97 -3.253534 4 C s
70 2.853513 3 N py 99 2.109896 4 C py
215 1.913206 9 H s 7 -1.604127 1 C px
12 1.602430 1 C py 184 1.481845 7 N s
69 1.364773 3 N px 25 -1.322519 1 C dxy
Vector 167 Occ=0.000000D+00 E= 3.665348D+00
MO Center= -1.1D-01, -4.4D-01, 6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.028006 7 N s 39 5.871376 2 O s
159 4.851523 6 N s 10 4.388783 1 C s
188 -4.281514 7 N s 126 -4.206418 5 O s
155 4.010376 6 N s 12 3.627455 1 C py
25 -3.630361 1 C dxy 185 2.753135 7 N px
Vector 168 Occ=0.000000D+00 E= 3.675829D+00
MO Center= 3.3D-01, 3.4D-01, 3.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.761138 1 C s 184 -1.507045 7 N s
188 -1.388951 7 N s 159 1.012947 6 N s
155 0.945802 6 N s 216 -0.831978 9 H s
6 -0.810623 1 C s 99 0.740544 4 C py
39 0.720787 2 O s 12 0.706118 1 C py
Vector 169 Occ=0.000000D+00 E= 3.694676D+00
MO Center= -3.4D-01, 5.6D-02, -3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.953283 2 O s 10 2.911868 1 C s
126 -2.441785 5 O s 8 -1.903459 1 C py
95 1.770268 4 C py 215 -1.668912 9 H s
68 1.615058 3 N s 25 1.539401 1 C dxy
85 1.306050 3 N dyy 24 -1.203712 1 C dxx
Vector 170 Occ=0.000000D+00 E= 3.756893D+00
MO Center= -3.0D-01, -2.6D+00, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.204314 8 H pz 213 -0.704008 8 H pz
26 0.592998 1 C dxz 69 -0.423205 3 N px
184 -0.352601 7 N s 215 -0.338230 9 H s
17 -0.324401 1 C pz 28 -0.325866 1 C dyz
46 0.323110 2 O pz 191 0.311459 7 N pz
Vector 171 Occ=0.000000D+00 E= 3.790247D+00
MO Center= -5.8D-02, 3.1D-01, -7.2D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.499052 6 N s 97 2.447967 4 C s
99 -1.873032 4 C py 126 1.762773 5 O s
156 1.660720 6 N px 159 -1.550125 6 N s
68 -1.401723 3 N s 184 1.285376 7 N s
10 1.216832 1 C s 25 1.193028 1 C dxy
Vector 172 Occ=0.000000D+00 E= 3.837848D+00
MO Center= -4.1D-01, 5.9D-02, -3.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.282172 3 N s 99 4.175271 4 C py
97 -3.926089 4 C s 69 3.732488 3 N px
126 -3.726253 5 O s 155 3.546903 6 N s
10 -3.238504 1 C s 72 3.186278 3 N s
12 -2.115849 1 C py 156 -2.098280 6 N px
Vector 173 Occ=0.000000D+00 E= 3.926910D+00
MO Center= 3.1D-01, 3.7D-01, 2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.609868 7 N s 97 2.928963 4 C s
39 -2.886308 2 O s 12 -2.306650 1 C py
10 -2.248377 1 C s 188 2.098135 7 N s
111 -1.822815 4 C dxx 93 -1.678339 4 C s
112 -1.663801 4 C dxy 226 -1.626976 10 H s
Vector 174 Occ=0.000000D+00 E= 3.964587D+00
MO Center= 1.0D+00, -1.6D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.280841 4 C s 99 -1.745026 4 C py
155 -1.611650 6 N s 68 -1.295074 3 N s
126 1.267228 5 O s 156 1.242818 6 N px
69 -1.172475 3 N px 72 -1.120751 3 N s
183 -1.121125 7 N pz 157 1.036715 6 N py
Vector 175 Occ=0.000000D+00 E= 4.035306D+00
MO Center= -3.7D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.407404 3 N s 184 -3.063840 7 N s
155 2.685380 6 N s 99 2.071586 4 C py
11 2.016935 1 C px 70 -1.939523 3 N py
12 -1.903297 1 C py 188 -1.799977 7 N s
69 1.606718 3 N px 159 1.401622 6 N s
Vector 176 Occ=0.000000D+00 E= 4.050488D+00
MO Center= -3.1D-01, 1.1D-01, -9.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.827805 1 C dxy 68 1.706054 3 N s
39 -1.618322 2 O s 216 1.507596 9 H s
73 1.407268 3 N px 69 1.260455 3 N px
12 -1.146752 1 C py 226 -1.083547 10 H s
71 0.974914 3 N pz 97 -0.908384 4 C s
Vector 177 Occ=0.000000D+00 E= 4.077707D+00
MO Center= -4.4D-01, -1.1D-01, -2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.320647 1 C s 25 2.303352 1 C dxy
68 -2.257960 3 N s 97 1.897334 4 C s
155 -1.551165 6 N s 72 -1.476868 3 N s
99 -1.458041 4 C py 69 -1.341531 3 N px
39 -1.304572 2 O s 157 1.247229 6 N py
Vector 178 Occ=0.000000D+00 E= 4.099156D+00
MO Center= 8.1D-01, 1.7D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.691200 3 N s 155 1.600323 6 N s
156 -1.421771 6 N px 99 1.370949 4 C py
12 -1.358502 1 C py 98 -1.344113 4 C px
158 -1.264457 6 N pz 126 -1.245966 5 O s
39 -1.209465 2 O s 97 -1.094674 4 C s
Vector 179 Occ=0.000000D+00 E= 4.127912D+00
MO Center= 2.1D-01, 1.0D-01, 3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.369198 7 N s 157 2.619673 6 N py
39 -2.114347 2 O s 12 -1.962958 1 C py
98 -1.779110 4 C px 70 -1.384992 3 N py
186 1.353623 7 N py 188 1.264944 7 N s
82 -1.239181 3 N dxx 25 1.222376 1 C dxy
Vector 180 Occ=0.000000D+00 E= 4.174310D+00
MO Center= -4.6D-01, -8.8D-01, 5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.006722 3 N s 99 3.956274 4 C py
155 3.468257 6 N s 184 -3.399780 7 N s
159 3.202788 6 N s 126 -3.185415 5 O s
97 -3.052380 4 C s 188 -2.538401 7 N s
72 2.203049 3 N s 11 1.792561 1 C px
Vector 181 Occ=0.000000D+00 E= 4.220488D+00
MO Center= 4.2D-01, 1.5D-01, 7.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.681690 6 N s 68 3.135839 3 N s
93 -2.067308 4 C s 184 2.047775 7 N s
114 -1.984650 4 C dyy 111 -1.929202 4 C dxx
101 1.898861 4 C s 159 -1.847114 6 N s
156 -1.785701 6 N px 69 1.741302 3 N px
Vector 182 Occ=0.000000D+00 E= 4.311911D+00
MO Center= 1.8D-01, -2.8D-01, 8.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.649757 3 N s 97 -4.206957 4 C s
69 3.057988 3 N px 155 2.628896 6 N s
11 2.205999 1 C px 70 -2.206742 3 N py
10 -2.088672 1 C s 39 2.095676 2 O s
156 -2.073627 6 N px 99 2.029702 4 C py
Vector 183 Occ=0.000000D+00 E= 4.321247D+00
MO Center= -5.6D-01, -2.1D-02, -4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.999112 4 C s 68 -3.411696 3 N s
114 3.037473 4 C dyy 156 2.827273 6 N px
69 -2.505288 3 N px 99 -2.411174 4 C py
155 -2.376347 6 N s 184 -2.246329 7 N s
11 2.152802 1 C px 39 1.938306 2 O s
Vector 184 Occ=0.000000D+00 E= 4.869141D+00
MO Center= 1.4D-01, -6.5D-02, 4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.276437 3 N dyz 184 -1.157743 7 N s
167 0.910663 6 N dyz 86 -0.885844 3 N dyz
196 0.818427 7 N dyz 173 -0.788318 6 N dyz
11 0.735220 1 C px 194 0.722859 7 N dxz
202 -0.681875 7 N dyz 185 0.614425 7 N px
Vector 185 Occ=0.000000D+00 E= 4.907196D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.164958 6 N dxz 167 -1.021604 6 N dyz
194 0.997741 7 N dxz 184 -0.884791 7 N s
171 -0.879632 6 N dxz 155 -0.859709 6 N s
200 -0.727196 7 N dxz 173 0.698729 6 N dyz
69 -0.676593 3 N px 73 -0.620139 3 N px
Vector 186 Occ=0.000000D+00 E= 4.914472D+00
MO Center= 6.3D-01, -5.6D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.568724 7 N s 6 -3.098092 1 C s
24 -2.505749 1 C dxx 27 -1.983088 1 C dyy
185 -1.922259 7 N px 68 -1.880501 3 N s
181 -1.854855 7 N px 7 -1.641454 1 C px
198 1.647756 7 N dxx 10 1.578400 1 C s
Vector 187 Occ=0.000000D+00 E= 4.950563D+00
MO Center= 5.9D-01, -6.0D-01, 1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.529759 7 N dyz 10 -1.204442 1 C s
202 -1.192445 7 N dyz 194 -0.767651 7 N dxz
86 0.673994 3 N dyz 80 -0.652746 3 N dyz
6 0.609570 1 C s 155 -0.602437 6 N s
93 -0.546086 4 C s 184 0.522273 7 N s
Vector 188 Occ=0.000000D+00 E= 4.971044D+00
MO Center= 2.0D-01, 7.7D-02, 4.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.065741 4 C s 10 -2.741430 1 C s
155 -2.508017 6 N s 184 2.137373 7 N s
93 -1.463062 4 C s 66 1.284220 3 N py
95 1.176535 4 C py 6 1.142911 1 C s
83 1.145233 3 N dxy 157 1.125973 6 N py
Vector 189 Occ=0.000000D+00 E= 5.005495D+00
MO Center= 1.3D-01, 3.0D-01, 2.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.620906 1 C s 97 -1.383258 4 C s
167 1.110434 6 N dyz 80 -0.995873 3 N dyz
173 -0.926528 6 N dyz 155 0.836251 6 N s
86 0.818616 3 N dyz 184 -0.743411 7 N s
84 0.723287 3 N dxz 225 -0.724424 10 H s
Vector 190 Occ=0.000000D+00 E= 5.036032D+00
MO Center= -7.2D-01, -9.4D-02, -8.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.511714 3 N s 78 -1.508419 3 N dxz
84 1.411492 3 N dxz 184 1.382957 7 N s
10 -1.235139 1 C s 69 1.179880 3 N px
80 0.731884 3 N dyz 215 0.682375 9 H s
86 -0.650571 3 N dyz 70 -0.601818 3 N py
Vector 191 Occ=0.000000D+00 E= 5.071825D+00
MO Center= 5.7D-01, 3.0D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.660275 3 N s 10 -1.467255 1 C s
165 -1.355987 6 N dxz 171 1.260070 6 N dxz
184 1.185383 7 N s 200 -0.969708 7 N dxz
194 0.950705 7 N dxz 97 -0.899544 4 C s
155 0.695829 6 N s 26 -0.646811 1 C dxz
Vector 192 Occ=0.000000D+00 E= 5.090305D+00
MO Center= 1.5D-01, 2.8D-01, 2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.929583 3 N s 184 3.637230 7 N s
97 -2.430853 4 C s 188 -2.432399 7 N s
159 2.259873 6 N s 157 2.248329 6 N py
10 -2.068471 1 C s 186 1.826817 7 N py
155 -1.593179 6 N s 126 1.522476 5 O s
Vector 193 Occ=0.000000D+00 E= 5.109167D+00
MO Center= -6.7D-01, -1.2D+00, 5.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.238414 2 O pz 155 -1.090734 6 N s
34 -1.004210 2 O pz 10 0.943134 1 C s
184 -0.816596 7 N s 42 -0.802257 2 O pz
188 -0.729159 7 N s 78 0.666693 3 N dxz
84 -0.669164 3 N dxz 25 0.637260 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.122207D+00
MO Center= -1.9D-01, 1.3D-01, -2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.411598 7 N s 10 2.337617 1 C s
155 -1.764275 6 N s 215 1.707722 9 H s
65 1.165115 3 N px 82 -1.068487 3 N dxx
97 0.981317 4 C s 69 0.969729 3 N px
25 0.886377 1 C dxy 6 -0.874657 1 C s
Vector 195 Occ=0.000000D+00 E= 5.154465D+00
MO Center= 6.5D-01, 9.5D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.469901 3 N s 170 2.193375 6 N dxy
157 -1.935729 6 N py 155 -1.844611 6 N s
101 -1.755446 4 C s 126 -1.731664 5 O s
14 1.657640 1 C s 39 1.575404 2 O s
98 1.488979 4 C px 93 1.414803 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206089D+00
MO Center= -2.6D-01, 2.0D+00, -1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.435955 5 O pz 121 -1.160531 5 O pz
184 -0.950231 7 N s 129 -0.851050 5 O pz
68 -0.807769 3 N s 133 0.491720 5 O pz
155 0.487490 6 N s 6 0.465983 1 C s
104 -0.465765 4 C pz 171 0.455827 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.227702D+00
MO Center= 1.1D-01, 1.5D-01, 1.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.505867 7 N s 126 1.950056 5 O s
68 1.915390 3 N s 12 -1.812462 1 C py
170 -1.795234 6 N dxy 185 -1.700561 7 N px
83 -1.672928 3 N dxy 99 -1.445646 4 C py
199 -1.450583 7 N dxy 6 -1.308530 1 C s
Vector 198 Occ=0.000000D+00 E= 5.275133D+00
MO Center= 7.1D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.796078 6 N s 184 -5.804400 7 N s
186 -2.361737 7 N py 39 1.961609 2 O s
12 1.928118 1 C py 11 1.768902 1 C px
159 -1.747801 6 N s 199 1.617315 7 N dxy
193 -1.328624 7 N dxy 97 -1.241150 4 C s
Vector 199 Occ=0.000000D+00 E= 5.293663D+00
MO Center= -4.9D-01, -3.1D-02, -6.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.759002 6 N s 188 -3.503593 7 N s
101 -3.298150 4 C s 68 -3.271970 3 N s
155 -3.074649 6 N s 83 -2.865443 3 N dxy
14 2.834280 1 C s 99 -2.046223 4 C py
93 2.013822 4 C s 16 1.597703 1 C py
Vector 200 Occ=0.000000D+00 E= 5.327722D+00
MO Center= 6.2D-01, 1.9D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.515315 6 N s 184 -2.252402 7 N s
99 1.927925 4 C py 126 -1.438178 5 O s
156 -1.254863 6 N px 130 -1.055663 5 O s
186 -1.053923 7 N py 170 -0.975081 6 N dxy
98 -0.966741 4 C px 164 0.926293 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.390986D+00
MO Center= -3.1D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.169419 7 N s 10 -1.864422 1 C s
159 -1.605415 6 N s 14 -1.383589 1 C s
101 1.151852 4 C s 216 1.111757 9 H s
6 1.096493 1 C s 85 -1.095740 3 N dyy
98 1.081189 4 C px 123 1.075768 5 O px
Vector 202 Occ=0.000000D+00 E= 5.590434D+00
MO Center= 8.0D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.593877 7 N s 155 -3.793050 6 N s
159 2.919738 6 N s 188 -2.626503 7 N s
25 2.611292 1 C dxy 180 -1.908957 7 N s
97 -1.778105 4 C s 101 -1.706212 4 C s
225 1.697663 10 H s 203 -1.475042 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.745978D+00
MO Center= 8.3D-02, 3.8D-01, -6.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.860270 7 N s 159 -2.653828 6 N s
215 2.530096 9 H s 72 2.481074 3 N s
112 -2.386106 4 C dxy 152 1.784163 6 N px
225 -1.777084 10 H s 65 1.745471 3 N px
69 1.538510 3 N px 68 -1.458080 3 N s
Vector 204 Occ=0.000000D+00 E= 5.791050D+00
MO Center= 3.3D-01, 3.2D-01, 4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.587097 6 N s 97 1.564171 4 C s
114 -1.557398 4 C dyy 156 1.461456 6 N px
126 1.381721 5 O s 170 1.354332 6 N dxy
112 -1.262324 4 C dxy 98 1.218350 4 C px
99 -1.184867 4 C py 153 -1.184154 6 N py
Vector 205 Occ=0.000000D+00 E= 5.797860D+00
MO Center= -5.2D-01, -1.2D+00, 6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.941102 3 N s 97 -1.727396 4 C s
12 -1.706674 1 C py 184 1.705084 7 N s
69 1.684805 3 N px 112 -1.634158 4 C dxy
10 -1.522934 1 C s 36 1.511609 2 O px
25 -1.309591 1 C dxy 72 1.297510 3 N s
Vector 206 Occ=0.000000D+00 E= 5.960908D+00
MO Center= -1.1D-01, -5.5D-01, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.611134 6 N s 27 -2.105865 1 C dyy
7 1.631516 1 C px 68 1.608113 3 N s
112 1.471492 4 C dxy 114 -1.419221 4 C dyy
11 1.398332 1 C px 170 1.383737 6 N dxy
184 -1.368264 7 N s 72 1.310138 3 N s
Vector 207 Occ=0.000000D+00 E= 5.981298D+00
MO Center= -7.3D-02, 3.3D-01, -2.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.834289 3 N s 215 -3.004864 9 H s
225 2.721301 10 H s 155 -2.265577 6 N s
82 2.043595 3 N dxx 170 -1.628402 6 N dxy
156 -1.512811 6 N px 159 1.468795 6 N s
221 -1.403457 9 H px 169 -1.251088 6 N dxx
Vector 208 Occ=0.000000D+00 E= 6.279525D+00
MO Center= -6.0D-01, -1.4D+00, 8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.515491 1 C dxy 37 -1.999107 2 O py
8 -1.563274 1 C py 27 1.391103 1 C dyy
54 -1.365783 2 O dxy 93 1.234640 4 C s
7 -1.226651 1 C px 101 -1.184640 4 C s
155 -1.160024 6 N s 33 1.133545 2 O py
Vector 209 Occ=0.000000D+00 E= 6.613689D+00
MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.524214 4 C dyy 95 2.876054 4 C py
124 2.384827 5 O py 93 2.083841 4 C s
25 -1.776262 1 C dxy 143 -1.705649 5 O dyy
155 -1.672451 6 N s 126 -1.628018 5 O s
112 -1.536301 4 C dxy 128 1.483274 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841850D+00
MO Center= -4.3D-01, 1.7D+00, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.684820 5 O dxz 142 -0.876808 5 O dxz
49 0.632122 2 O dxz 113 0.426799 4 C dxz
138 0.398293 5 O dyz 51 -0.381998 2 O dyz
55 -0.374396 2 O dxz 134 -0.266171 5 O dxx
139 0.237541 5 O dzz 57 0.230406 2 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863705D+00
MO Center= -8.3D-01, -1.4D+00, 5.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.612069 2 O dxz 55 -0.976710 2 O dxz
136 -0.737992 5 O dxz 51 -0.611393 2 O dyz
142 0.394776 5 O dxz 57 0.384029 2 O dyz
26 0.344049 1 C dxz 52 0.306362 2 O dzz
28 -0.284945 1 C dyz 48 0.261917 2 O dxy
Vector 212 Occ=0.000000D+00 E= 6.910128D+00
MO Center= -3.4D-01, 2.3D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.408269 4 C dyy 126 -0.994997 5 O s
134 -0.918743 5 O dxx 95 0.885111 4 C py
112 -0.866972 4 C dxy 139 0.862221 5 O dzz
99 0.679722 4 C py 93 0.674101 4 C s
124 0.655293 5 O py 159 0.654911 6 N s
Vector 213 Occ=0.000000D+00 E= 6.931146D+00
MO Center= -9.1D-01, -2.0D+00, 9.9D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.788988 2 O dyz 57 -1.209233 2 O dyz
49 0.773358 2 O dxz 28 -0.622312 1 C dyz
55 -0.510544 2 O dxz 26 -0.455706 1 C dxz
42 -0.342102 2 O pz 215 0.339134 9 H s
84 0.230720 3 N dxz 69 0.227183 3 N px
Vector 214 Occ=0.000000D+00 E= 7.088068D+00
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.921277 5 O dyz 144 -1.427822 5 O dyz
115 -1.029449 4 C dyz 129 0.531499 5 O pz
135 -0.343683 5 O dxy 136 -0.336303 5 O dxz
171 0.267212 6 N dxz 141 0.261883 5 O dxy
142 0.251519 5 O dxz 84 -0.235703 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.181062D+00
MO Center= -9.1D-01, -2.0D+00, 9.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.518835 2 O s 40 1.881539 2 O px
27 -1.638601 1 C dyy 205 -1.591617 8 H s
184 1.399615 7 N s 47 -1.066425 2 O dxx
6 -1.011240 1 C s 25 1.009268 1 C dxy
159 -0.943869 6 N s 58 -0.939069 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.294161D+00
MO Center= -7.0D-01, -4.5D-01, -2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.140190 2 O s 126 3.079736 5 O s
41 1.472550 2 O py 159 -1.466561 6 N s
128 -1.431951 5 O py 24 -1.365203 1 C dxx
114 -1.278571 4 C dyy 111 -1.254267 4 C dxx
6 -1.165699 1 C s 25 -1.126619 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308064D+00
MO Center= -3.3D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.642276 4 C dxy 135 -1.795291 5 O dxy
141 1.709268 5 O dxy 127 -0.988274 5 O px
184 -0.859225 7 N s 151 0.671062 6 N s
111 -0.645461 4 C dxx 159 0.613685 6 N s
64 -0.596288 3 N s 169 0.572648 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.359778D+00
MO Center= -6.0D-01, 2.5D-01, -7.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.979119 5 O s 39 5.449831 2 O s
99 2.820148 4 C py 114 2.677181 4 C dyy
128 2.548108 5 O py 12 2.521306 1 C py
184 -1.674703 7 N s 93 1.504291 4 C s
24 -1.443723 1 C dxx 6 -1.346920 1 C s
Vector 219 Occ=0.000000D+00 E= 7.446508D+00
MO Center= -8.9D-01, -1.8D+00, 7.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.166123 7 N s 126 2.851642 5 O s
159 -2.724436 6 N s 101 2.575519 4 C s
41 -2.459573 2 O py 54 -2.268718 2 O dxy
11 -2.227215 1 C px 14 -2.216599 1 C s
184 2.086889 7 N s 48 1.975014 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.781134D+00
MO Center= -2.8D-01, -7.8D-01, 6.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.154159 1 C s 6 5.568569 1 C s
97 3.507910 4 C s 18 -3.078672 1 C dxx
23 -3.079820 1 C dzz 21 -3.043944 1 C dyy
24 -2.956091 1 C dxx 27 -2.934823 1 C dyy
29 -2.889716 1 C dzz 93 1.776103 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874786D+00
MO Center= -1.3D-01, 1.1D+00, -9.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.050100 4 C s 93 5.451572 4 C s
159 -3.570454 6 N s 114 -3.203358 4 C dyy
188 3.097407 7 N s 108 -3.056536 4 C dyy
110 -3.015658 4 C dzz 105 -2.986587 4 C dxx
116 -2.843118 4 C dzz 111 -2.786753 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273074D+01
MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.174920 7 N s 155 -5.947105 6 N s
188 -5.028669 7 N s 180 4.903806 7 N s
159 4.484001 6 N s 151 -3.858891 6 N s
14 2.725490 1 C s 197 -2.499330 7 N dzz
192 -2.486226 7 N dxx 195 -2.426840 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281170D+01
MO Center= -9.5D-01, 1.6D-01, -1.6D-01, r^2= 5.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.631828 3 N s 64 6.403309 3 N s
81 -3.262482 3 N dzz 79 -3.215397 3 N dyy
76 -3.186897 3 N dxx 82 -3.028897 3 N dxx
85 -2.939586 3 N dyy 87 -2.793854 3 N dzz
72 -2.018005 3 N s 60 -1.875872 3 N s
Vector 224 Occ=0.000000D+00 E= 1.287987D+01
MO Center= 1.0D+00, 3.8D-02, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.249024 6 N s 151 5.206977 6 N s
180 4.592410 7 N s 184 3.870382 7 N s
166 -2.538431 6 N dyy 168 -2.495221 6 N dzz
163 -2.454536 6 N dxx 172 -2.161124 6 N dyy
195 -2.123959 7 N dyy 169 -2.091103 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767180D+01
MO Center= -8.6D-01, -1.6D+00, 6.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.171110 2 O s 39 6.117636 2 O s
47 -3.110604 2 O dxx 50 -3.102517 2 O dyy
52 -3.117758 2 O dzz 122 2.835253 5 O s
56 -2.635658 2 O dyy 43 -2.610138 2 O s
53 -2.602660 2 O dxx 58 -2.613311 2 O dzz
Vector 226 Occ=0.000000D+00 E= 1.777535D+01
MO Center= -4.2D-01, 1.8D+00, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.958243 5 O s 122 6.930867 5 O s
39 -3.259094 2 O s 137 -3.123985 5 O dyy
134 -3.102959 5 O dxx 139 -3.109730 5 O dzz
99 -3.013697 4 C py 140 -2.772087 5 O dxx
145 -2.758521 5 O dzz 155 -2.688698 6 N s
Vector 227 Occ=0.000000D+00 E= 3.578622D+01
MO Center= -1.1D-01, 1.1D+00, -9.9D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.342036 4 C s 93 5.075137 4 C s
89 -4.490919 4 C s 159 -4.033265 6 N s
111 -3.342105 4 C dxx 116 -3.335195 4 C dzz
188 3.314254 7 N s 114 -3.259587 4 C dyy
110 -2.829261 4 C dzz 105 -2.738458 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587055D+01
MO Center= -2.8D-01, -8.6D-01, 6.8D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.724331 1 C s 6 5.242216 1 C s
2 -4.502584 1 C s 97 3.765748 4 C s
29 -3.307641 1 C dzz 27 -3.213564 1 C dyy
24 -3.130579 1 C dxx 23 -2.839656 1 C dzz
18 -2.723957 1 C dxx 21 -2.709290 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.023610D+01
MO Center= 7.2D-01, -3.5D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.898701 7 N s 180 4.263380 7 N s
188 -3.726356 7 N s 176 -3.544388 7 N s
68 3.223762 3 N s 155 3.121859 6 N s
151 2.605901 6 N s 201 -2.201718 7 N dyy
203 -2.139336 7 N dzz 175 2.110134 7 N s
Vector 230 Occ=0.000000D+00 E= 5.117612D+01
MO Center= 7.7D-01, 5.5D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.270396 6 N s 184 -6.947154 7 N s
188 5.279169 7 N s 159 -4.919124 6 N s
68 3.830719 3 N s 147 -3.252718 6 N s
151 3.180664 6 N s 180 -2.743491 7 N s
101 2.665732 4 C s 176 2.662178 7 N s
Vector 231 Occ=0.000000D+00 E= 5.131707D+01
MO Center= -4.4D-01, 2.7D-01, -8.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.115550 3 N s 155 -4.287583 6 N s
64 4.171017 3 N s 60 -3.874681 3 N s
159 3.860175 6 N s 82 -2.900847 3 N dxx
72 -2.848843 3 N s 85 -2.737940 3 N dyy
87 -2.548827 3 N dzz 151 -2.502489 6 N s
Vector 232 Occ=0.000000D+00 E= 6.706844D+01
MO Center= -5.8D-01, 6.2D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.727224 5 O s 122 3.984053 5 O s
39 3.589322 2 O s 118 -3.376095 5 O s
35 3.356284 2 O s 31 -2.731136 2 O s
117 2.112881 5 O s 43 -1.988486 2 O s
140 -1.987817 5 O dxx 145 -1.984625 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741767D+01
MO Center= -7.1D-01, -3.5D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.858830 2 O s 126 -5.862037 5 O s
35 3.981948 2 O s 31 -3.403929 2 O s
184 -3.071237 7 N s 122 -3.047079 5 O s
118 2.744454 5 O s 99 2.715114 4 C py
155 2.555209 6 N s 30 2.119063 2 O s
center of mass
--------------
x = -0.19927532 y = 0.11087322 z = 0.01516122
moments of inertia (a.u.)
------------------
795.946226494512 -71.497272998788 -28.131685379131
-71.497272998788 249.970381648373 64.105596800546
-28.131685379131 64.105596800546 1025.342682073838
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.046512 5.147462 5.147462 -10.341436
1 0 1 0 -1.290350 -2.727273 -2.727273 4.164196
1 0 0 1 0.120561 -0.420853 -0.420853 0.962266
2 2 0 0 -25.456443 -80.748990 -80.748990 136.041537
2 1 1 0 2.257247 -18.232303 -18.232303 38.721853
2 1 0 1 -0.071786 -7.532216 -7.532216 14.992645
2 0 2 0 -33.162971 -221.469278 -221.469278 409.775585
2 0 1 1 0.359731 16.770141 16.770141 -33.180552
2 0 0 2 -30.225083 -17.810148 -17.810148 5.395213
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.556208 -1.840058 0.145631 -0.000030 0.001985 0.000413
2 O -1.755535 -4.057530 0.201545 -0.000333 -0.002189 0.000115
3 N -1.887343 0.315117 -0.304033 0.000908 -0.001159 -0.001730
4 C -0.191245 2.348839 -0.206191 -0.001917 -0.000105 -0.001312
5 O -0.640056 4.569608 -0.448951 0.000301 -0.000300 0.001026
6 N 2.045840 1.140082 0.261774 0.001431 0.001153 0.000593
7 N 1.819436 -1.467698 0.457446 0.000977 -0.000427 0.000851
8 H -0.518222 -5.353273 0.515505 -0.000925 0.001159 -0.000377
9 H -3.775246 0.501775 -0.383548 -0.000170 0.000378 0.000881
10 H 3.755947 1.953881 0.266604 -0.000243 -0.000495 -0.000460
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.32 |
----------------------------------------
| WALL | 0.01 | 14.34 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 17 -392.70896907 -1.3D-04 0.00151 0.00046 0.00916 0.02393 1900.6
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 1.33440 0.00149
2 Stretch 1 3 1.36143 -0.00058
3 Stretch 1 7 1.28314 0.00106
4 Stretch 2 8 0.96253 -0.00151
5 Stretch 3 4 1.40230 -0.00026
6 Stretch 3 9 1.00479 0.00017
7 Stretch 4 5 1.20580 -0.00046
8 Stretch 4 6 1.36817 0.00081
9 Stretch 6 7 1.38903 0.00021
10 Stretch 6 10 1.00219 -0.00043
11 Bend 1 2 8 107.86248 -0.00013
12 Bend 1 3 4 107.77508 0.00039
13 Bend 1 3 9 127.16486 -0.00011
14 Bend 1 7 6 103.14888 -0.00050
15 Bend 2 1 3 119.63324 -0.00050
16 Bend 2 1 7 126.73854 0.00021
17 Bend 3 1 7 113.62526 0.00029
18 Bend 3 4 5 128.16741 0.00010
19 Bend 3 4 6 101.63552 0.00023
20 Bend 4 3 9 124.22761 -0.00034
21 Bend 4 6 7 113.78674 -0.00041
22 Bend 4 6 10 125.51139 0.00032
23 Bend 5 4 6 130.19229 -0.00033
24 Bend 7 6 10 120.30431 0.00009
25 Torsion 1 3 4 5 -178.20168 0.00030
26 Torsion 1 3 4 6 1.06137 0.00011
27 Torsion 1 7 6 4 -0.90020 0.00008
28 Torsion 1 7 6 10 -174.05347 0.00006
29 Torsion 2 1 3 4 178.77978 -0.00006
30 Torsion 2 1 3 9 8.96255 0.00027
31 Torsion 2 1 7 6 -179.00742 -0.00002
32 Torsion 3 1 2 8 179.16878 -0.00007
33 Torsion 3 1 7 6 1.62571 0.00000
34 Torsion 3 4 6 7 -0.12300 -0.00011
35 Torsion 3 4 6 10 172.61294 -0.00010
36 Torsion 4 3 1 7 -1.80393 -0.00008
37 Torsion 5 4 3 9 -8.01239 0.00000
38 Torsion 5 4 6 7 179.11851 -0.00029
39 Torsion 5 4 6 10 -8.14555 -0.00028
40 Torsion 6 4 3 9 171.25066 -0.00018
41 Torsion 7 1 2 8 -0.16388 -0.00005
42 Torsion 7 1 3 9 -171.62116 0.00026
Restricting large step in mode 1 eval= 2.2D-04 step= 1.0D+00 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1901.8
Time prior to 1st pass: 1901.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7078165757 -6.95D+02 5.31D-04 7.89D-03 1908.8
d= 0,ls=0.0,diis 2 -392.7089280459 -1.11D-03 8.81D-05 1.95D-04 1915.8
d= 0,ls=0.0,diis 3 -392.7089745775 -4.65D-05 1.69D-05 2.17D-05 1922.6
d= 0,ls=0.0,diis 4 -392.7089763356 -1.76D-06 8.72D-06 1.14D-05 1929.6
d= 0,ls=0.0,diis 5 -392.7089774500 -1.11D-06 2.71D-06 5.86D-07 1936.5
d= 0,ls=0.0,diis 6 -392.7089775160 -6.60D-08 1.08D-06 6.94D-08 1943.5
Total DFT energy = -392.708977516037
One electron energy = -1134.579747447448
Coulomb energy = 488.955770871062
Exchange-Corr. energy = -49.823264258899
Nuclear repulsion energy = 302.738263319249
Numeric. integr. density = 51.999986792295
Total iterative time = 41.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970469D+01
MO Center= -9.2D-01, -2.2D+00, 7.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464393 2 O s
39 0.025257 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960239D+01
MO Center= -3.4D-01, 2.4D+00, -2.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464457 5 O s
126 0.029877 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482358D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560328 6 N s 147 0.458883 6 N s
155 0.039492 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481973D+01
MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560311 3 N s 60 0.458891 3 N s
68 0.038045 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479220D+01
MO Center= 9.6D-01, -7.8D-01, 2.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.041045 7 N s 188 -0.029049 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069540D+01
MO Center= -2.9D-01, -9.8D-01, 6.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453219 1 C s
10 0.069612 1 C s 6 0.028119 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069099D+01
MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566501 4 C s 89 0.453286 4 C s
97 0.068661 4 C s 93 0.026724 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260480D+00
MO Center= -4.7D-01, -1.4D+00, 8.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.405241 2 O s 39 0.249926 2 O s
6 0.212145 1 C s 64 0.153389 3 N s
180 0.142315 7 N s 31 -0.138303 2 O s
151 0.127884 6 N s 10 0.097943 1 C s
93 0.091244 4 C s 30 -0.089028 2 O s
Vector 9 Occ=2.000000D+00 E=-1.209488D+00
MO Center= -1.2D-01, 1.5D-01, -2.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.272965 2 O s 151 -0.229805 6 N s
122 -0.225353 5 O s 93 -0.210179 4 C s
39 0.198357 2 O s 126 -0.172615 5 O s
64 -0.165018 3 N s 180 -0.130441 7 N s
97 -0.095387 4 C s 31 -0.093256 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147495D+00
MO Center= -3.0D-02, 1.2D+00, -7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.396095 5 O s 126 0.264056 5 O s
180 -0.198830 7 N s 151 -0.164026 6 N s
118 -0.136420 5 O s 35 0.125703 2 O s
93 0.114499 4 C s 95 0.113828 4 C py
91 0.096565 4 C py 6 -0.089917 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047768D+00
MO Center= -3.3D-01, 1.2D-01, -3.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.418946 3 N s 151 -0.235230 6 N s
68 0.183771 3 N s 180 -0.174150 7 N s
60 -0.143995 3 N s 155 -0.123254 6 N s
184 -0.096987 7 N s 59 -0.092766 3 N s
147 0.082829 6 N s 7 -0.074961 1 C px
Vector 12 Occ=2.000000D+00 E=-9.398775D-01
MO Center= 5.3D-01, 2.2D-03, 9.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302322 6 N s 180 -0.297050 7 N s
6 -0.217053 1 C s 122 -0.139540 5 O s
155 0.139439 6 N s 93 0.135393 4 C s
184 -0.119692 7 N s 35 0.112447 2 O s
147 -0.101517 6 N s 176 0.100225 7 N s
Vector 13 Occ=2.000000D+00 E=-7.756641D-01
MO Center= -2.0D-01, -4.0D-01, 2.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.212024 4 C s 37 -0.179324 2 O py
66 0.154933 3 N py 6 -0.138436 1 C s
152 -0.138969 6 N px 7 0.130131 1 C px
33 -0.120783 2 O py 41 -0.117874 2 O py
225 -0.115953 10 H s 151 -0.114942 6 N s
Vector 14 Occ=2.000000D+00 E=-7.557261D-01
MO Center= -2.9D-01, -1.6D-01, 3.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236453 1 C s 180 -0.167940 7 N s
65 0.157478 3 N px 93 0.153849 4 C s
215 -0.145252 9 H s 37 0.140022 2 O py
64 -0.139325 3 N s 152 -0.130400 6 N px
68 -0.114148 3 N s 153 0.113621 6 N py
Vector 15 Occ=2.000000D+00 E=-6.628752D-01
MO Center= -2.9D-01, -4.3D-01, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.199045 1 C py 66 -0.158604 3 N py
93 -0.150732 4 C s 182 0.146322 7 N py
153 -0.141481 6 N py 37 -0.130043 2 O py
4 0.129084 1 C py 65 0.128003 3 N px
126 0.123330 5 O s 215 -0.119166 9 H s
Vector 16 Occ=2.000000D+00 E=-6.348100D-01
MO Center= -1.2D-01, -6.4D-01, 6.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.210464 2 O py 153 -0.164219 6 N py
66 0.145002 3 N py 33 0.141468 2 O py
41 0.140100 2 O py 205 -0.133449 8 H s
8 -0.123617 1 C py 94 -0.113741 4 C px
93 0.112438 4 C s 149 -0.107668 6 N py
Vector 17 Occ=2.000000D+00 E=-6.017963D-01
MO Center= 1.5D-02, 2.5D-01, -9.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.193979 6 N px 65 0.174859 3 N px
225 0.145203 10 H s 148 0.130495 6 N px
215 -0.130928 9 H s 94 -0.126843 4 C px
9 -0.123207 1 C pz 96 -0.118759 4 C pz
61 0.116607 3 N px 67 -0.100245 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.908866D-01
MO Center= -9.8D-02, 3.9D-02, 6.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 -0.145350 4 C px 9 0.143880 1 C pz
152 0.143700 6 N px 67 0.140460 3 N pz
65 0.132853 3 N px 38 0.131376 2 O pz
154 0.121721 6 N pz 42 0.112283 2 O pz
71 0.111576 3 N pz 183 0.110473 7 N pz
Vector 19 Occ=2.000000D+00 E=-5.334641D-01
MO Center= -4.9D-01, 7.8D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.264900 5 O s 124 0.253030 5 O py
36 0.216932 2 O px 122 0.207229 5 O s
120 0.179206 5 O py 95 -0.176409 4 C py
40 0.168599 2 O px 128 0.161335 5 O py
32 0.147920 2 O px 93 -0.146044 4 C s
Vector 20 Occ=2.000000D+00 E=-5.135546D-01
MO Center= -4.0D-01, -2.7D-01, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.250873 2 O pz 42 0.215539 2 O pz
34 0.168055 2 O pz 96 -0.149758 4 C pz
124 -0.136890 5 O py 39 -0.134250 2 O s
36 0.119817 2 O px 126 -0.114504 5 O s
125 -0.105294 5 O pz 154 -0.099259 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.091967D-01
MO Center= -4.6D-01, -4.9D-01, 2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.249492 2 O px 40 0.200672 2 O px
32 0.169489 2 O px 38 -0.155315 2 O pz
39 -0.152629 2 O s 42 -0.142089 2 O pz
124 -0.130519 5 O py 125 0.113055 5 O pz
96 0.105224 4 C pz 126 -0.104948 5 O s
Vector 22 Occ=2.000000D+00 E=-4.297238D-01
MO Center= 2.1D-01, 4.0D-01, 2.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.222269 5 O pz 183 -0.222705 7 N pz
129 0.188451 5 O pz 154 -0.183912 6 N pz
187 -0.183107 7 N pz 38 0.156076 2 O pz
158 -0.155485 6 N pz 121 0.148821 5 O pz
179 -0.144264 7 N pz 42 0.143004 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.259816D-01
MO Center= 7.8D-01, -3.0D-01, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.254406 7 N px 180 0.252814 7 N s
185 0.215716 7 N px 184 0.212007 7 N s
177 0.178561 7 N px 182 -0.173721 7 N py
186 -0.152435 7 N py 6 -0.140766 1 C s
123 0.132572 5 O px 151 -0.128838 6 N s
Vector 24 Occ=2.000000D+00 E=-3.943792D-01
MO Center= -5.2D-01, 9.8D-02, -7.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324303 3 N pz 71 0.298972 3 N pz
63 0.208458 3 N pz 154 -0.173881 6 N pz
38 -0.170610 2 O pz 42 -0.160579 2 O pz
158 -0.160089 6 N pz 125 -0.132347 5 O pz
129 -0.114822 5 O pz 34 -0.114130 2 O pz
Vector 25 Occ=2.000000D+00 E=-3.570805D-01
MO Center= -1.2D-01, 1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362176 5 O px 127 0.329368 5 O px
119 0.245846 5 O px 184 -0.146915 7 N s
159 -0.146089 6 N s 112 0.142732 4 C dxy
66 0.127923 3 N py 182 0.108604 7 N py
153 -0.094391 6 N py 152 0.090314 6 N px
Vector 26 Occ=2.000000D+00 E=-2.907944D-01
MO Center= 3.1D-01, 2.9D-01, 5.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245746 6 N pz 154 0.236848 6 N pz
183 -0.228183 7 N pz 187 -0.224469 7 N pz
125 -0.214432 5 O pz 129 -0.198945 5 O pz
9 -0.164359 1 C pz 13 -0.156098 1 C pz
150 0.154704 6 N pz 179 -0.150326 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.174536D-02
MO Center= -7.0D-01, -2.3D+00, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.833154 4 C s 207 -1.717185 8 H s
188 1.536753 7 N s 16 -1.473208 1 C py
14 -1.418514 1 C s 72 1.218634 3 N s
217 -0.964746 9 H s 103 -0.607381 4 C py
73 -0.445786 3 N px 227 -0.436483 10 H s
Vector 28 Occ=0.000000D+00 E= 6.565235D-03
MO Center= 2.6D-01, -3.7D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.583531 8 H s 227 -1.480316 10 H s
217 -1.328635 9 H s 16 1.051897 1 C py
188 0.992457 7 N s 160 0.691527 6 N px
161 0.520720 6 N py 226 -0.515647 10 H s
73 -0.487434 3 N px 130 0.452641 5 O s
Vector 29 Occ=0.000000D+00 E= 1.172197D-02
MO Center= 2.0D-01, 4.5D-01, -1.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.165456 9 H s 227 -2.159230 10 H s
188 1.939376 7 N s 14 -1.595199 1 C s
101 1.514644 4 C s 160 1.503295 6 N px
73 1.469322 3 N px 159 -1.434169 6 N s
16 -0.942528 1 C py 216 0.725090 9 H s
Vector 30 Occ=0.000000D+00 E= 4.134881D-02
MO Center= -2.7D-01, -4.1D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.560287 1 C pz 73 0.959842 3 N px
104 0.955869 4 C pz 160 0.776791 6 N px
101 -0.720610 4 C s 16 0.706806 1 C py
75 -0.654186 3 N pz 216 0.563419 9 H s
10 -0.468358 1 C s 226 -0.446666 10 H s
Vector 31 Occ=0.000000D+00 E= 5.143158D-02
MO Center= -1.1D-01, -3.3D-02, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.338957 1 C s 101 5.007405 4 C s
72 -3.408490 3 N s 188 -3.138430 7 N s
97 1.885847 4 C s 10 1.833200 1 C s
217 -1.641914 9 H s 227 -1.581964 10 H s
159 -1.482055 6 N s 73 -1.379955 3 N px
Vector 32 Occ=0.000000D+00 E= 5.990561D-02
MO Center= -1.1D+00, 8.9D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.666099 4 C py 101 3.508701 4 C s
16 -2.956269 1 C py 159 -2.620529 6 N s
15 -2.310275 1 C px 72 -2.321434 3 N s
130 2.181307 5 O s 43 -2.060425 2 O s
207 -1.906088 8 H s 10 1.409062 1 C s
Vector 33 Occ=0.000000D+00 E= 6.221459D-02
MO Center= 3.9D-01, -3.8D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.933533 7 N s 15 -4.336132 1 C px
159 -2.771350 6 N s 72 -2.236752 3 N s
16 2.089928 1 C py 101 1.748852 4 C s
102 1.714430 4 C px 217 -1.638256 9 H s
130 -1.529108 5 O s 207 1.298125 8 H s
Vector 34 Occ=0.000000D+00 E= 6.981616D-02
MO Center= 2.0D-01, -4.1D-01, 1.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.061906 1 C s 101 0.948391 4 C s
72 -0.871311 3 N s 13 -0.669859 1 C pz
159 -0.598638 6 N s 191 0.543209 7 N pz
43 -0.377880 2 O s 187 0.368790 7 N pz
217 -0.363759 9 H s 97 0.335311 4 C s
Vector 35 Occ=0.000000D+00 E= 8.359523D-02
MO Center= -3.5D-01, 3.6D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.965089 1 C pz 104 -1.715268 4 C pz
101 -1.236900 4 C s 159 0.817149 6 N s
14 0.810204 1 C s 160 -0.773980 6 N px
191 -0.735297 7 N pz 16 0.665539 1 C py
100 0.482283 4 C pz 72 -0.452555 3 N s
Vector 36 Occ=0.000000D+00 E= 9.096006D-02
MO Center= -2.6D-01, 8.8D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.867106 4 C pz 16 -1.132478 1 C py
72 1.012263 3 N s 188 -0.914752 7 N s
17 -0.868889 1 C pz 159 0.854115 6 N s
162 -0.772261 6 N pz 14 0.696438 1 C s
207 -0.695443 8 H s 103 0.688401 4 C py
Vector 37 Occ=0.000000D+00 E= 9.658678D-02
MO Center= -1.2D-02, -7.3D-01, 1.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.015340 7 N s 72 6.654760 3 N s
14 5.153089 1 C s 159 4.444244 6 N s
16 -4.348194 1 C py 101 -3.819047 4 C s
207 -3.656974 8 H s 103 3.429415 4 C py
43 -3.009798 2 O s 102 2.962667 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089888D-01
MO Center= -1.6D-01, 9.4D-01, -9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.465344 6 N s 14 8.287683 1 C s
101 -7.612248 4 C s 102 -6.496663 4 C px
72 -3.476192 3 N s 217 -3.080215 9 H s
227 3.094437 10 H s 103 2.992961 4 C py
188 -2.602214 7 N s 15 -2.416229 1 C px
Vector 39 Occ=0.000000D+00 E= 1.177269D-01
MO Center= 8.3D-02, -9.7D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.226578 4 C s 14 -17.447055 1 C s
188 12.007623 7 N s 16 -10.606143 1 C py
159 -8.670940 6 N s 103 -7.828321 4 C py
207 -3.198489 8 H s 74 -2.786998 3 N py
190 2.750832 7 N py 161 2.637173 6 N py
Vector 40 Occ=0.000000D+00 E= 1.362870D-01
MO Center= 5.0D-02, 1.3D-01, -4.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.252854 1 C s 16 2.177558 1 C py
101 -2.026695 4 C s 72 -1.639117 3 N s
159 1.623790 6 N s 75 -1.399430 3 N pz
97 1.237207 4 C s 10 1.128563 1 C s
217 -1.061314 9 H s 188 -0.988445 7 N s
Vector 41 Occ=0.000000D+00 E= 1.390881D-01
MO Center= -2.4D+00, 2.1D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.502428 6 N s 14 9.137404 1 C s
101 -7.249269 4 C s 16 7.073314 1 C py
73 -6.028446 3 N px 188 -5.972035 7 N s
217 -4.825050 9 H s 72 -4.476192 3 N s
103 3.370352 4 C py 160 -2.938944 6 N px
Vector 42 Occ=0.000000D+00 E= 1.442249D-01
MO Center= 1.0D+00, 4.3D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.845277 7 N s 159 -7.221200 6 N s
14 6.612314 1 C s 161 5.366848 6 N py
190 4.016942 7 N py 101 -3.907515 4 C s
160 3.489575 6 N px 72 2.605634 3 N s
227 -2.406430 10 H s 74 1.842018 3 N py
Vector 43 Occ=0.000000D+00 E= 1.534181D-01
MO Center= 1.7D+00, 5.4D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.758522 7 N s 159 -6.398976 6 N s
160 -4.405376 6 N px 190 3.973290 7 N py
227 3.469664 10 H s 101 -3.439551 4 C s
73 -3.320166 3 N px 161 2.434913 6 N py
97 -1.883095 4 C s 216 -1.780764 9 H s
Vector 44 Occ=0.000000D+00 E= 1.726604D-01
MO Center= -3.6D-01, -1.2D+00, -6.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.935533 4 C s 16 -12.239664 1 C py
14 -9.708242 1 C s 159 -6.747552 6 N s
10 5.207616 1 C s 103 -5.209483 4 C py
188 4.763390 7 N s 207 -4.023263 8 H s
190 3.685365 7 N py 160 -2.546360 6 N px
Vector 45 Occ=0.000000D+00 E= 1.855158D-01
MO Center= 3.7D-01, -5.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.548687 4 C s 97 3.305925 4 C s
15 2.636214 1 C px 188 2.636964 7 N s
189 -2.370361 7 N px 103 2.278799 4 C py
160 2.089624 6 N px 190 2.071840 7 N py
72 2.024559 3 N s 43 1.954937 2 O s
Vector 46 Occ=0.000000D+00 E= 1.991210D-01
MO Center= 1.6D-01, 5.7D-02, -8.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.446750 4 C s 14 -5.694557 1 C s
16 -4.620491 1 C py 159 -4.368369 6 N s
103 -3.240084 4 C py 97 2.624652 4 C s
72 -2.467592 3 N s 162 1.912893 6 N pz
74 -1.608389 3 N py 75 1.596380 3 N pz
Vector 47 Occ=0.000000D+00 E= 2.011468D-01
MO Center= -2.4D-01, 2.1D-01, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.337538 4 C s 72 -7.497533 3 N s
159 -6.116993 6 N s 16 -5.399469 1 C py
97 4.440565 4 C s 103 -3.755883 4 C py
14 -3.413230 1 C s 188 1.976017 7 N s
190 1.933478 7 N py 73 -1.847872 3 N px
Vector 48 Occ=0.000000D+00 E= 2.075990D-01
MO Center= 6.7D-01, -7.9D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.790847 7 N pz 162 -2.210936 6 N pz
14 -1.128481 1 C s 17 -1.024430 1 C pz
16 -0.886006 1 C py 159 0.882919 6 N s
75 0.803895 3 N pz 46 -0.714278 2 O pz
189 -0.679601 7 N px 187 -0.577026 7 N pz
Vector 49 Occ=0.000000D+00 E= 2.181027D-01
MO Center= 1.3D-01, -1.0D+00, -9.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.238118 1 C s 72 -8.511528 3 N s
16 5.681378 1 C py 188 -4.134503 7 N s
10 3.822313 1 C s 97 3.724932 4 C s
101 -2.950816 4 C s 206 2.915709 8 H s
159 -2.863506 6 N s 184 1.901996 7 N s
Vector 50 Occ=0.000000D+00 E= 2.296779D-01
MO Center= -5.0D-01, 7.7D-02, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.533998 1 C s 16 5.500815 1 C py
74 5.475241 3 N py 15 -3.858391 1 C px
102 3.488501 4 C px 101 -3.415055 4 C s
190 -3.074360 7 N py 160 2.889262 6 N px
159 -2.304761 6 N s 161 -2.243645 6 N py
Vector 51 Occ=0.000000D+00 E= 2.418373D-01
MO Center= -2.1D-01, -5.1D-01, -9.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.721124 6 N s 101 -10.192688 4 C s
72 -7.625741 3 N s 14 7.515138 1 C s
16 6.364828 1 C py 190 -5.614717 7 N py
188 -3.847641 7 N s 74 3.791774 3 N py
226 -3.466133 10 H s 15 -3.431205 1 C px
Vector 52 Occ=0.000000D+00 E= 2.482485D-01
MO Center= -9.5D-02, -9.3D-01, 7.4D-04, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.200715 1 C s 16 7.880472 1 C py
101 -7.515297 4 C s 161 6.321046 6 N py
188 6.161262 7 N s 10 5.664962 1 C s
72 -5.489802 3 N s 159 -4.735866 6 N s
73 -2.956153 3 N px 15 2.739487 1 C px
Vector 53 Occ=0.000000D+00 E= 2.510389D-01
MO Center= -6.1D-01, -1.1D+00, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.022377 6 N s 101 -5.514930 4 C s
14 5.021583 1 C s 16 3.901434 1 C py
188 -3.680167 7 N s 190 -2.996790 7 N py
72 -2.962126 3 N s 17 2.172358 1 C pz
46 -2.015442 2 O pz 43 -1.622902 2 O s
Vector 54 Occ=0.000000D+00 E= 2.703548D-01
MO Center= -4.7D-02, 2.4D-01, -7.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.965934 1 C s 159 6.357589 6 N s
188 -6.043465 7 N s 73 -4.639315 3 N px
216 -4.164200 9 H s 10 3.730749 1 C s
226 -3.748910 10 H s 74 3.655150 3 N py
101 -2.847230 4 C s 97 2.374398 4 C s
Vector 55 Occ=0.000000D+00 E= 2.823837D-01
MO Center= -2.3D-02, 2.5D-01, -7.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.855923 7 N s 14 10.336411 1 C s
101 -8.974157 4 C s 226 4.533691 10 H s
74 4.216482 3 N py 160 -4.121268 6 N px
43 -4.004193 2 O s 73 4.015817 3 N px
216 3.749047 9 H s 161 -3.596377 6 N py
Vector 56 Occ=0.000000D+00 E= 2.930633D-01
MO Center= -3.2D-02, -2.0D-02, -1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.098320 7 N s 72 -11.860214 3 N s
159 -9.073876 6 N s 161 8.871578 6 N py
216 6.403697 9 H s 73 5.774888 3 N px
190 5.035085 7 N py 101 -4.829067 4 C s
102 -4.623029 4 C px 14 4.221022 1 C s
Vector 57 Occ=0.000000D+00 E= 3.036518D-01
MO Center= -5.6D-01, -4.1D-01, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.493895 6 N s 188 -6.179993 7 N s
72 4.683895 3 N s 101 -4.406265 4 C s
160 -3.755911 6 N px 45 -2.616746 2 O py
16 -2.514519 1 C py 206 -2.458092 8 H s
189 2.330018 7 N px 130 -2.212514 5 O s
Vector 58 Occ=0.000000D+00 E= 3.167513D-01
MO Center= 1.0D-01, 5.5D-01, -2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 16.344692 7 N s 159 -14.325703 6 N s
190 8.123490 7 N py 101 -6.870141 4 C s
14 5.495488 1 C s 206 3.988887 8 H s
103 3.790643 4 C py 161 3.650386 6 N py
43 -3.312744 2 O s 97 -3.321897 4 C s
Vector 59 Occ=0.000000D+00 E= 3.211020D-01
MO Center= -2.9D-01, 1.6D+00, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.388472 7 N s 159 -6.850698 6 N s
190 3.450349 7 N py 104 -3.086487 4 C pz
133 2.438185 5 O pz 17 2.124036 1 C pz
160 -1.712986 6 N px 73 -1.577425 3 N px
206 1.579356 8 H s 226 1.483850 10 H s
Vector 60 Occ=0.000000D+00 E= 3.311849D-01
MO Center= -1.1D-01, 2.7D-01, 3.7D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.518690 4 C s 14 12.414288 1 C s
72 10.062429 3 N s 188 -9.689891 7 N s
73 8.447711 3 N px 160 5.568240 6 N px
103 5.453532 4 C py 226 -4.204337 10 H s
97 -4.180784 4 C s 216 4.156554 9 H s
Vector 61 Occ=0.000000D+00 E= 3.386117D-01
MO Center= -9.5D-02, 1.5D+00, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.566339 6 N s 188 -21.715820 7 N s
14 8.346834 1 C s 101 -8.242079 4 C s
190 -7.511201 7 N py 161 -6.704322 6 N py
103 4.509522 4 C py 160 4.293034 6 N px
102 -4.223411 4 C px 226 -3.898911 10 H s
Vector 62 Occ=0.000000D+00 E= 3.451753D-01
MO Center= 2.1D-01, 1.5D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.184397 6 N s 188 -25.967368 7 N s
14 18.925677 1 C s 101 -18.894738 4 C s
103 9.424432 4 C py 16 8.500782 1 C py
161 -7.302969 6 N py 190 -7.201546 7 N py
160 -6.976248 6 N px 97 -5.514517 4 C s
Vector 63 Occ=0.000000D+00 E= 3.637441D-01
MO Center= 9.1D-02, 3.8D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.092847 6 N s 188 -22.752410 7 N s
101 -20.412222 4 C s 14 17.990815 1 C s
16 15.240199 1 C py 72 -11.083360 3 N s
190 -10.514357 7 N py 161 -8.676830 6 N py
103 7.788288 4 C py 130 6.923545 5 O s
Vector 64 Occ=0.000000D+00 E= 3.759665D-01
MO Center= -3.8D-01, -1.1D+00, 1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.560289 7 N s 43 12.656232 2 O s
101 -8.828658 4 C s 159 7.369662 6 N s
16 5.739087 1 C py 97 -5.713947 4 C s
160 -5.053413 6 N px 74 4.018832 3 N py
161 -3.370763 6 N py 14 3.242200 1 C s
Vector 65 Occ=0.000000D+00 E= 3.839279D-01
MO Center= -8.4D-02, -3.9D-01, 7.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.308253 4 C s 16 -9.742539 1 C py
159 -8.204695 6 N s 188 8.075931 7 N s
14 -7.393312 1 C s 160 -6.394374 6 N px
190 6.068554 7 N py 103 -5.701733 4 C py
43 -5.387732 2 O s 10 5.355386 1 C s
Vector 66 Occ=0.000000D+00 E= 4.031327D-01
MO Center= -6.1D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.946909 5 O s 188 -9.341139 7 N s
74 -6.498455 3 N py 161 -4.913088 6 N py
97 -4.345958 4 C s 132 -4.199337 5 O py
159 4.054196 6 N s 43 -3.002900 2 O s
45 -2.907082 2 O py 190 -2.765361 7 N py
Vector 67 Occ=0.000000D+00 E= 4.749028D-01
MO Center= -5.0D-01, -4.6D-02, -2.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.496413 6 N s 101 -7.336171 4 C s
216 -6.150214 9 H s 16 4.940044 1 C py
73 -4.740421 3 N px 188 -4.234842 7 N s
130 3.963857 5 O s 14 3.732236 1 C s
12 3.308603 1 C py 226 -3.174686 10 H s
Vector 68 Occ=0.000000D+00 E= 5.038759D-01
MO Center= 5.0D-02, 4.2D-01, -4.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.128147 6 N s 188 -12.816636 7 N s
97 -11.713622 4 C s 101 -10.153771 4 C s
14 7.751856 1 C s 10 7.190125 1 C s
190 -5.404525 7 N py 130 4.640752 5 O s
161 -3.892406 6 N py 226 -3.886947 10 H s
Vector 69 Occ=0.000000D+00 E= 5.210230D-01
MO Center= -2.5D-01, -6.6D-01, 8.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.342162 6 N s 10 5.434001 1 C s
97 -5.008267 4 C s 188 -3.993182 7 N s
206 -3.352866 8 H s 16 -3.081074 1 C py
130 2.497629 5 O s 101 2.386394 4 C s
43 -2.361950 2 O s 190 -2.249734 7 N py
Vector 70 Occ=0.000000D+00 E= 5.451921D-01
MO Center= -1.4D-01, -3.0D-01, 1.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -6.050107 7 N s 10 5.604254 1 C s
159 3.676977 6 N s 72 3.031903 3 N s
43 -2.470589 2 O s 14 2.062937 1 C s
160 1.994862 6 N px 190 -1.694923 7 N py
6 -1.609995 1 C s 13 1.587167 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.587111D-01
MO Center= -2.8D-02, -5.1D-01, -6.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.260915 1 C s 97 13.650878 4 C s
72 -6.695570 3 N s 101 6.134459 4 C s
14 5.993370 1 C s 6 -5.005222 1 C s
73 -4.752926 3 N px 184 -4.231983 7 N s
43 -4.024577 2 O s 188 -3.805463 7 N s
Vector 72 Occ=0.000000D+00 E= 5.792382D-01
MO Center= -2.7D-01, -1.3D+00, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.520826 3 N s 10 11.390624 1 C s
14 9.034028 1 C s 68 -5.660644 3 N s
16 5.530501 1 C py 206 5.359089 8 H s
74 4.686915 3 N py 12 4.271932 1 C py
216 3.612118 9 H s 6 -3.212759 1 C s
Vector 73 Occ=0.000000D+00 E= 6.021615D-01
MO Center= -2.3D-01, 6.4D-03, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.742101 7 N s 159 -4.237095 6 N s
97 3.341510 4 C s 206 1.804661 8 H s
190 1.785022 7 N py 161 1.667902 6 N py
130 -1.606705 5 O s 100 -1.589311 4 C pz
13 1.362504 1 C pz 226 -1.223022 10 H s
Vector 74 Occ=0.000000D+00 E= 6.072049D-01
MO Center= 4.5D-01, -3.1D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.701475 3 N s 188 7.905828 7 N s
14 -7.234053 1 C s 68 7.052685 3 N s
16 -5.825653 1 C py 99 5.527289 4 C py
130 -4.728537 5 O s 190 4.642108 7 N py
101 4.465712 4 C s 226 -4.304714 10 H s
Vector 75 Occ=0.000000D+00 E= 6.255172D-01
MO Center= -3.8D-02, -4.6D-01, 2.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.549311 4 C s 188 7.504841 7 N s
159 -7.455370 6 N s 10 -5.884645 1 C s
160 4.200600 6 N px 101 3.137568 4 C s
43 2.959949 2 O s 93 -2.713737 4 C s
99 -2.629810 4 C py 226 -2.501939 10 H s
Vector 76 Occ=0.000000D+00 E= 6.345567D-01
MO Center= -1.3D-01, -3.8D-01, -3.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.308115 4 C s 159 -7.214496 6 N s
10 -6.384099 1 C s 188 6.113458 7 N s
99 -5.216704 4 C py 43 4.848176 2 O s
155 -4.349137 6 N s 68 -4.300705 3 N s
72 -3.618904 3 N s 93 -3.549371 4 C s
Vector 77 Occ=0.000000D+00 E= 6.571815D-01
MO Center= -2.5D-01, 7.0D-01, -1.0D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.120913 6 N s 216 7.285597 9 H s
72 -5.831041 3 N s 73 5.781762 3 N px
226 -5.535993 10 H s 102 -5.194038 4 C px
101 -4.693926 4 C s 10 -4.486087 1 C s
97 -4.023467 4 C s 161 3.976712 6 N py
Vector 78 Occ=0.000000D+00 E= 6.636470D-01
MO Center= 7.3D-02, -2.2D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.234281 4 C s 11 -6.228203 1 C px
72 -5.456958 3 N s 184 5.070974 7 N s
188 3.174817 7 N s 43 -3.052186 2 O s
93 -2.941228 4 C s 39 -2.750727 2 O s
189 -2.598130 7 N px 98 2.490505 4 C px
Vector 79 Occ=0.000000D+00 E= 6.935483D-01
MO Center= -1.6D-01, -4.4D-01, 1.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.443257 3 N s 98 2.165546 4 C px
159 -1.946076 6 N s 102 1.851168 4 C px
14 -1.705364 1 C s 161 -1.642120 6 N py
226 1.177582 10 H s 10 -1.135727 1 C s
100 -1.139455 4 C pz 162 0.949356 6 N pz
Vector 80 Occ=0.000000D+00 E= 7.214985D-01
MO Center= -4.2D-01, 6.1D-01, 1.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.988323 3 N s 155 -4.541759 6 N s
12 -3.536587 1 C py 101 -3.513673 4 C s
73 3.466526 3 N px 69 3.414297 3 N px
98 3.339767 4 C px 184 -3.162520 7 N s
97 -2.832064 4 C s 10 -2.797980 1 C s
Vector 81 Occ=0.000000D+00 E= 7.235676D-01
MO Center= -3.6D-02, 6.2D-02, -2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.395906 4 C s 14 -4.096609 1 C s
72 -3.271797 3 N s 12 3.254405 1 C py
155 2.844680 6 N s 159 2.848304 6 N s
73 -2.756315 3 N px 216 -2.362001 9 H s
190 -2.189984 7 N py 43 2.140248 2 O s
Vector 82 Occ=0.000000D+00 E= 7.332216D-01
MO Center= -1.1D-01, 8.2D-01, -6.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.449458 4 C s 14 10.602660 1 C s
130 8.008941 5 O s 99 -7.812825 4 C py
97 -7.269045 4 C s 16 5.294899 1 C py
126 3.853342 5 O s 103 3.660647 4 C py
132 -3.637889 5 O py 10 -3.342352 1 C s
Vector 83 Occ=0.000000D+00 E= 7.352680D-01
MO Center= -1.2D-01, 1.5D-01, -1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.851043 3 N s 14 5.563034 1 C s
97 5.246188 4 C s 184 4.833183 7 N s
98 -4.751148 4 C px 10 3.808490 1 C s
12 -3.319459 1 C py 160 -3.318072 6 N px
43 -3.244514 2 O s 155 2.882583 6 N s
Vector 84 Occ=0.000000D+00 E= 7.724781D-01
MO Center= 1.5D-01, 5.2D-01, 1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.287151 6 N s 155 -4.149188 6 N s
101 -3.150742 4 C s 160 -2.770276 6 N px
188 2.321807 7 N s 68 -1.914306 3 N s
11 -1.706539 1 C px 226 1.556135 10 H s
151 1.548123 6 N s 72 -1.454254 3 N s
Vector 85 Occ=0.000000D+00 E= 7.744392D-01
MO Center= 4.6D-01, 2.0D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.591051 6 N s 155 -6.038908 6 N s
101 -5.095717 4 C s 68 -3.813091 3 N s
72 -3.606429 3 N s 73 -3.015938 3 N px
11 -2.966269 1 C px 160 -2.930265 6 N px
151 2.094030 6 N s 188 2.101437 7 N s
Vector 86 Occ=0.000000D+00 E= 8.191950D-01
MO Center= 5.3D-01, -5.1D-02, 8.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.783080 4 C s 188 8.243228 7 N s
159 -6.758865 6 N s 10 5.650921 1 C s
43 -5.007730 2 O s 161 4.124119 6 N py
226 -3.525704 10 H s 156 3.350304 6 N px
160 3.280652 6 N px 68 -3.146991 3 N s
Vector 87 Occ=0.000000D+00 E= 8.290138D-01
MO Center= -1.9D-01, 1.3D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.026120 3 N s 97 -8.037111 4 C s
72 -7.687972 3 N s 159 6.636085 6 N s
160 -5.733937 6 N px 188 -4.458822 7 N s
226 4.461243 10 H s 101 -4.229322 4 C s
184 -4.234579 7 N s 155 -3.484671 6 N s
Vector 88 Occ=0.000000D+00 E= 8.376332D-01
MO Center= 8.8D-02, 8.3D-02, -2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.611680 3 N s 184 7.031189 7 N s
10 -6.071075 1 C s 188 -6.049786 7 N s
73 5.232093 3 N px 68 -5.025812 3 N s
155 4.274962 6 N s 97 -3.867187 4 C s
216 3.349358 9 H s 160 2.920991 6 N px
Vector 89 Occ=0.000000D+00 E= 8.433886D-01
MO Center= 7.9D-01, -5.3D-01, 9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.859781 7 N s 159 18.017286 6 N s
10 10.037839 1 C s 14 9.169244 1 C s
101 -7.807292 4 C s 160 -4.209943 6 N px
99 3.649717 4 C py 68 -3.579452 3 N s
155 -3.595703 6 N s 130 -3.253790 5 O s
Vector 90 Occ=0.000000D+00 E= 8.576822D-01
MO Center= 7.0D-01, -1.5D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.985740 6 N s 188 -5.044037 7 N s
160 -2.847719 6 N px 155 -2.658451 6 N s
101 -2.574683 4 C s 97 -2.526493 4 C s
72 -2.033562 3 N s 14 2.002384 1 C s
161 -1.844148 6 N py 226 1.690133 10 H s
Vector 91 Occ=0.000000D+00 E= 8.610221D-01
MO Center= -4.1D-01, -5.6D-01, 1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.487331 7 N s 159 -9.966450 6 N s
101 8.415642 4 C s 14 -7.457955 1 C s
68 -7.306978 3 N s 184 -5.802074 7 N s
10 4.776927 1 C s 16 -3.973845 1 C py
190 3.772879 7 N py 73 -3.624599 3 N px
Vector 92 Occ=0.000000D+00 E= 8.706539D-01
MO Center= -3.5D-01, -9.5D-01, -8.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.440412 3 N s 159 4.784761 6 N s
101 -4.623864 4 C s 14 4.303403 1 C s
188 -4.128046 7 N s 184 3.543194 7 N s
10 -3.128961 1 C s 155 -3.044072 6 N s
16 2.722211 1 C py 12 -2.255970 1 C py
Vector 93 Occ=0.000000D+00 E= 9.211516D-01
MO Center= 1.2D-01, -5.2D-01, 1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.429679 6 N s 159 -10.069642 6 N s
101 8.603112 4 C s 43 -7.593086 2 O s
16 -7.300579 1 C py 14 -6.922489 1 C s
97 -5.844510 4 C s 188 5.784811 7 N s
72 4.870067 3 N s 12 -4.776288 1 C py
Vector 94 Occ=0.000000D+00 E= 9.459788D-01
MO Center= -1.3D-01, -1.1D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.420205 7 N s 10 -9.048912 1 C s
155 -6.673305 6 N s 11 -6.149001 1 C px
68 6.030392 3 N s 12 -4.260685 1 C py
185 -4.114573 7 N px 98 3.756435 4 C px
43 -3.663492 2 O s 188 -3.427909 7 N s
Vector 95 Occ=0.000000D+00 E= 9.589776D-01
MO Center= 6.4D-02, -1.6D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.143611 7 N s 188 -5.256400 7 N s
155 -4.367762 6 N s 43 -4.054051 2 O s
159 3.540377 6 N s 11 -3.365211 1 C px
12 -3.372691 1 C py 130 3.257823 5 O s
97 -2.481622 4 C s 161 -2.449988 6 N py
Vector 96 Occ=0.000000D+00 E= 9.709336D-01
MO Center= 7.0D-01, -2.0D-01, 8.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.681886 6 N s 188 -17.576616 7 N s
155 -10.304770 6 N s 14 7.528316 1 C s
10 7.470867 1 C s 99 -7.301213 4 C py
101 -7.108328 4 C s 190 -6.712212 7 N py
130 6.147235 5 O s 68 -5.833917 3 N s
Vector 97 Occ=0.000000D+00 E= 1.009126D+00
MO Center= -3.4D-01, -7.3D-01, 7.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.340631 7 N s 10 6.902443 1 C s
69 -5.394313 3 N px 97 5.256727 4 C s
68 -4.212970 3 N s 99 -4.025164 4 C py
39 -3.444679 2 O s 11 3.301131 1 C px
155 -3.216238 6 N s 159 -2.863574 6 N s
Vector 98 Occ=0.000000D+00 E= 1.029417D+00
MO Center= -5.6D-02, 1.8D-01, 2.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.327328 1 C dyz 71 -1.117013 3 N pz
43 1.081400 2 O s 158 -1.040789 6 N pz
156 1.026694 6 N px 184 1.023324 7 N s
69 0.992189 3 N px 115 0.851813 4 C dyz
68 -0.736016 3 N s 100 0.695952 4 C pz
Vector 99 Occ=0.000000D+00 E= 1.063492D+00
MO Center= -7.8D-03, 9.7D-02, 5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.878670 2 O s 101 -5.413178 4 C s
97 -4.791898 4 C s 126 -4.416239 5 O s
99 4.368991 4 C py 39 -4.240000 2 O s
16 3.565059 1 C py 155 3.206304 6 N s
93 3.064866 4 C s 14 3.024148 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071886D+00
MO Center= -1.0D-01, 5.7D-01, 3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.809850 5 O s 99 5.534041 4 C py
43 -4.962859 2 O s 126 -3.333813 5 O s
188 3.335182 7 N s 128 3.075240 5 O py
160 -2.772575 6 N px 69 2.375244 3 N px
226 2.314990 10 H s 12 -2.303246 1 C py
Vector 101 Occ=0.000000D+00 E= 1.090731D+00
MO Center= -3.5D-01, -3.9D-02, -9.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.781687 7 N s 68 -4.767990 3 N s
97 4.668799 4 C s 188 4.669515 7 N s
159 -4.496304 6 N s 156 4.156511 6 N px
99 -3.958442 4 C py 11 -3.398681 1 C px
101 3.222467 4 C s 155 -2.937436 6 N s
Vector 102 Occ=0.000000D+00 E= 1.102351D+00
MO Center= -7.6D-01, -8.0D-01, -1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.360078 7 N s 101 7.399119 4 C s
159 -6.315479 6 N s 43 -5.816841 2 O s
14 -5.585694 1 C s 16 -5.413252 1 C py
184 5.324277 7 N s 11 -4.151523 1 C px
103 -3.117979 4 C py 68 -2.714262 3 N s
Vector 103 Occ=0.000000D+00 E= 1.113406D+00
MO Center= -4.4D-01, -2.6D-01, -5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.386398 7 N s 10 -7.228198 1 C s
69 4.734173 3 N px 101 -4.559433 4 C s
97 4.353460 4 C s 14 3.800193 1 C s
16 3.156998 1 C py 185 -2.861247 7 N px
11 -2.663622 1 C px 215 2.597033 9 H s
Vector 104 Occ=0.000000D+00 E= 1.152613D+00
MO Center= -7.4D-01, -1.3D+00, 5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.908169 2 O pz 71 1.324559 3 N pz
46 -1.205980 2 O pz 17 1.187754 1 C pz
115 0.989554 4 C dyz 100 -0.836005 4 C pz
39 0.775198 2 O s 26 0.755364 1 C dxz
188 0.709030 7 N s 104 -0.621764 4 C pz
Vector 105 Occ=0.000000D+00 E= 1.181310D+00
MO Center= -4.7D-01, 7.3D-01, -6.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.333622 2 O s 184 -6.681201 7 N s
11 4.706293 1 C px 126 4.076060 5 O s
130 -3.731838 5 O s 12 3.431309 1 C py
155 2.228368 6 N s 14 2.200536 1 C s
72 2.051957 3 N s 226 -2.051967 10 H s
Vector 106 Occ=0.000000D+00 E= 1.199931D+00
MO Center= -3.4D-01, -9.1D-02, -5.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.871749 4 C s 68 -12.311485 3 N s
155 -8.373407 6 N s 184 7.598174 7 N s
11 -6.378600 1 C px 99 -5.311139 4 C py
72 -5.240981 3 N s 69 -4.709911 3 N px
156 4.226102 6 N px 12 3.099964 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216866D+00
MO Center= -3.6D-02, 7.7D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.692006 1 C s 184 -4.086506 7 N s
157 -2.705087 6 N py 188 -1.923129 7 N s
6 -1.913414 1 C s 99 1.892537 4 C py
29 -1.696141 1 C dzz 74 1.618477 3 N py
155 1.553525 6 N s 130 -1.461867 5 O s
Vector 108 Occ=0.000000D+00 E= 1.224377D+00
MO Center= -2.2D-01, 1.3D+00, -1.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.852252 1 C s 68 -4.244002 3 N s
97 3.867440 4 C s 12 2.047605 1 C py
72 -1.954547 3 N s 157 -1.840930 6 N py
14 1.783777 1 C s 156 1.683095 6 N px
6 -1.553498 1 C s 129 -1.560268 5 O pz
Vector 109 Occ=0.000000D+00 E= 1.248200D+00
MO Center= 6.5D-02, 1.3D+00, -6.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.021474 7 N s 10 3.691394 1 C s
68 -3.113488 3 N s 14 3.094871 1 C s
159 2.777808 6 N s 101 -2.701837 4 C s
184 2.707473 7 N s 126 2.682855 5 O s
157 2.523585 6 N py 39 -2.424807 2 O s
Vector 110 Occ=0.000000D+00 E= 1.257144D+00
MO Center= 6.6D-03, 7.3D-01, -5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.137866 1 C s 97 3.281063 4 C s
72 -2.959301 3 N s 101 2.472087 4 C s
155 -2.207009 6 N s 157 -2.055003 6 N py
126 -1.900304 5 O s 127 -1.694348 5 O px
12 1.654080 1 C py 6 -1.538218 1 C s
Vector 111 Occ=0.000000D+00 E= 1.304209D+00
MO Center= -6.2D-01, -5.5D-02, -1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.945191 2 O s 126 -8.799530 5 O s
97 8.672981 4 C s 159 -8.579852 6 N s
188 7.273810 7 N s 12 7.061688 1 C py
184 -5.698279 7 N s 11 5.584247 1 C px
10 -5.511018 1 C s 68 -5.354915 3 N s
Vector 112 Occ=0.000000D+00 E= 1.330580D+00
MO Center= -1.1D-01, -1.7D-01, -1.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.738835 4 C s 10 -10.565659 1 C s
12 -10.025307 1 C py 39 -7.760830 2 O s
159 -6.772629 6 N s 188 6.479853 7 N s
68 6.085029 3 N s 70 -5.214894 3 N py
72 3.973638 3 N s 93 -3.618098 4 C s
Vector 113 Occ=0.000000D+00 E= 1.349527D+00
MO Center= 2.3D-01, 9.6D-02, 8.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.840656 7 N s 10 8.335856 1 C s
157 6.796757 6 N py 159 6.214003 6 N s
126 5.265053 5 O s 99 -5.189593 4 C py
155 -4.147917 6 N s 188 -3.665164 7 N s
98 -3.315377 4 C px 186 3.314914 7 N py
Vector 114 Occ=0.000000D+00 E= 1.371776D+00
MO Center= 3.1D-01, 9.4D-02, 7.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.258723 7 N s 97 4.025114 4 C s
12 3.887123 1 C py 157 -3.527630 6 N py
98 3.302091 4 C px 159 -3.067193 6 N s
69 -2.397454 3 N px 39 2.383539 2 O s
70 2.158499 3 N py 126 -2.009128 5 O s
Vector 115 Occ=0.000000D+00 E= 1.412601D+00
MO Center= -2.6D-01, -1.3D+00, 9.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.144297 1 C s 39 6.090564 2 O s
184 -4.204100 7 N s 11 3.765802 1 C px
99 -3.405375 4 C py 6 -3.323539 1 C s
97 3.016382 4 C s 126 2.847932 5 O s
188 -2.586205 7 N s 206 -2.598042 8 H s
Vector 116 Occ=0.000000D+00 E= 1.426527D+00
MO Center= -3.3D-01, -4.0D-01, -3.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.438468 1 C s 97 6.325372 4 C s
101 4.621518 4 C s 6 -4.455764 1 C s
99 4.350162 4 C py 68 4.266962 3 N s
27 -3.847864 1 C dyy 159 -3.858774 6 N s
126 -3.721791 5 O s 43 -3.596558 2 O s
Vector 117 Occ=0.000000D+00 E= 1.436647D+00
MO Center= -2.1D-01, 5.9D-01, -3.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.741137 4 C py 97 6.930259 4 C s
126 -6.546021 5 O s 10 5.905194 1 C s
155 5.548649 6 N s 69 4.390612 3 N px
130 -4.380671 5 O s 216 4.348626 9 H s
184 -4.195074 7 N s 226 -4.027275 10 H s
Vector 118 Occ=0.000000D+00 E= 1.458453D+00
MO Center= -3.3D-01, 3.9D-01, -4.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.501772 4 C py 126 -6.799317 5 O s
10 5.784745 1 C s 68 5.765243 3 N s
130 -3.518648 5 O s 156 -3.162869 6 N px
72 3.066370 3 N s 155 3.017481 6 N s
216 -2.427312 9 H s 188 -2.363094 7 N s
Vector 119 Occ=0.000000D+00 E= 1.505698D+00
MO Center= -3.0D-01, 1.9D-01, -3.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.268177 5 O s 155 -8.741196 6 N s
99 -8.207073 4 C py 184 7.773929 7 N s
159 -6.680876 6 N s 98 4.276286 4 C px
156 3.281882 6 N px 11 -2.816150 1 C px
12 -2.687604 1 C py 128 -2.696564 5 O py
Vector 120 Occ=0.000000D+00 E= 1.528603D+00
MO Center= 1.3D-01, 2.1D-01, 6.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.578167 4 C s 72 -4.800166 3 N s
93 -4.687275 4 C s 101 4.369443 4 C s
114 -3.843876 4 C dyy 156 -3.770065 6 N px
111 -3.619542 4 C dxx 157 3.405612 6 N py
10 3.316553 1 C s 98 -3.314540 4 C px
Vector 121 Occ=0.000000D+00 E= 1.562521D+00
MO Center= -2.2D-01, 3.6D-01, -3.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.635571 6 N s 126 -6.959821 5 O s
70 -6.511072 3 N py 101 -5.685981 4 C s
188 -5.485791 7 N s 11 4.732338 1 C px
93 4.565582 4 C s 39 4.325712 2 O s
14 3.842287 1 C s 111 3.760986 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.576685D+00
MO Center= -4.6D-02, 3.6D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.149636 4 C s 10 8.530264 1 C s
68 -8.319734 3 N s 72 -7.005205 3 N s
99 -6.446313 4 C py 69 -5.618034 3 N px
159 -4.549889 6 N s 126 4.307456 5 O s
73 -4.271471 3 N px 188 4.053476 7 N s
Vector 123 Occ=0.000000D+00 E= 1.577402D+00
MO Center= -2.8D-01, -2.6D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.449652 1 C s 14 4.995921 1 C s
101 -3.421837 4 C s 24 -2.903378 1 C dxx
72 -2.884841 3 N s 70 -2.762922 3 N py
43 -2.536874 2 O s 6 -2.383120 1 C s
159 2.345570 6 N s 126 -2.329205 5 O s
Vector 124 Occ=0.000000D+00 E= 1.587777D+00
MO Center= 1.9D-01, -3.5D-01, 5.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.742528 4 C s 68 -8.906180 3 N s
99 -8.404807 4 C py 155 -6.990367 6 N s
72 -6.318418 3 N s 156 6.020268 6 N px
69 -5.611594 3 N px 10 5.378437 1 C s
126 4.309553 5 O s 14 3.399104 1 C s
Vector 125 Occ=0.000000D+00 E= 1.605534D+00
MO Center= 1.1D-01, 3.5D-01, -4.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.512003 4 C s 99 -6.648453 4 C py
155 -6.325349 6 N s 156 6.334195 6 N px
126 5.678338 5 O s 10 -5.359085 1 C s
188 5.110988 7 N s 159 -5.026415 6 N s
160 4.468183 6 N px 225 -4.305553 10 H s
Vector 126 Occ=0.000000D+00 E= 1.646221D+00
MO Center= 4.8D-02, 9.1D-03, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.307204 3 N s 184 -5.888645 7 N s
155 -5.656706 6 N s 69 5.154835 3 N px
11 4.036224 1 C px 126 -3.944418 5 O s
99 3.338271 4 C py 156 3.338254 6 N px
188 -3.294889 7 N s 215 3.186990 9 H s
Vector 127 Occ=0.000000D+00 E= 1.719973D+00
MO Center= 6.1D-01, 1.1D-01, 9.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.569115 3 N s 99 1.575970 4 C py
184 -1.567327 7 N s 202 1.552508 7 N dyz
97 -1.521173 4 C s 126 -1.502583 5 O s
173 1.498070 6 N dyz 155 1.342092 6 N s
171 1.336143 6 N dxz 70 -1.272823 3 N py
Vector 128 Occ=0.000000D+00 E= 1.745044D+00
MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.158567 3 N s 12 -6.372469 1 C py
69 5.471298 3 N px 10 -4.161196 1 C s
39 -4.092280 2 O s 184 4.003131 7 N s
72 3.534332 3 N s 156 -3.297132 6 N px
155 3.021125 6 N s 215 2.851568 9 H s
Vector 129 Occ=0.000000D+00 E= 1.828042D+00
MO Center= 1.7D-01, 2.8D-01, 2.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.395621 3 N s 97 -7.929944 4 C s
10 -5.136553 1 C s 159 4.431583 6 N s
70 -3.274325 3 N py 98 -3.045560 4 C px
155 3.018651 6 N s 184 2.966937 7 N s
69 2.585510 3 N px 188 -2.540537 7 N s
Vector 130 Occ=0.000000D+00 E= 1.848582D+00
MO Center= -5.2D-01, -2.7D-01, -1.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -1.588697 7 N s 155 1.543772 6 N s
97 -1.328750 4 C s 113 1.170248 4 C dxz
55 -1.098995 2 O dxz 142 -1.066617 5 O dxz
159 0.991070 6 N s 101 -0.921986 4 C s
188 -0.812591 7 N s 26 0.764474 1 C dxz
Vector 131 Occ=0.000000D+00 E= 1.884356D+00
MO Center= 2.4D-02, 3.5D-02, 2.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.157327 7 N s 10 -9.508261 1 C s
68 6.205924 3 N s 14 -5.843999 1 C s
69 5.143497 3 N px 101 4.934112 4 C s
11 -4.897719 1 C px 12 -3.992716 1 C py
185 -3.970414 7 N px 72 3.926737 3 N s
Vector 132 Occ=0.000000D+00 E= 1.935552D+00
MO Center= 3.3D-01, -5.0D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.299006 7 N s 155 -8.405113 6 N s
186 5.919776 7 N py 157 5.197618 6 N py
97 4.534148 4 C s 99 -4.411459 4 C py
10 -4.378337 1 C s 68 -4.204428 3 N s
180 -3.634137 7 N s 14 3.426331 1 C s
Vector 133 Occ=0.000000D+00 E= 1.956878D+00
MO Center= -1.3D-01, 1.3D-01, 1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.278466 3 N s 155 4.617497 6 N s
87 -2.819864 3 N dzz 184 2.830828 7 N s
12 -2.731673 1 C py 72 -2.592677 3 N s
97 -2.356844 4 C s 215 -2.256750 9 H s
64 -2.209005 3 N s 27 -2.017988 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.010082D+00
MO Center= 1.5D-01, 5.4D-02, 1.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.617576 7 N s 155 10.508402 6 N s
11 4.998022 1 C px 185 4.175397 7 N px
68 3.395848 3 N s 98 -2.735484 4 C px
156 -2.721502 6 N px 101 2.104784 4 C s
97 -2.086662 4 C s 99 1.974871 4 C py
Vector 135 Occ=0.000000D+00 E= 2.021597D+00
MO Center= -5.0D-02, -1.7D-01, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.483040 6 N s 184 -3.192950 7 N s
188 -3.002337 7 N s 11 2.742437 1 C px
68 2.605784 3 N s 185 2.399370 7 N px
157 1.768116 6 N py 186 1.644974 7 N py
98 -1.430373 4 C px 156 -1.371470 6 N px
Vector 136 Occ=0.000000D+00 E= 2.031429D+00
MO Center= 4.0D-01, 1.9D-01, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.304081 6 N s 159 -13.161392 6 N s
188 7.656845 7 N s 68 -6.896537 3 N s
101 5.795150 4 C s 72 4.722048 3 N s
184 -4.451426 7 N s 14 -4.292086 1 C s
225 -3.998871 10 H s 161 3.645380 6 N py
Vector 137 Occ=0.000000D+00 E= 2.050313D+00
MO Center= -5.0D-01, -1.0D+00, 9.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.239580 6 N s 159 -2.887995 6 N s
28 2.283092 1 C dyz 184 1.995308 7 N s
57 1.671399 2 O dyz 188 1.625072 7 N s
73 1.418996 3 N px 26 1.354872 1 C dxz
160 1.350509 6 N px 84 -1.303869 3 N dxz
Vector 138 Occ=0.000000D+00 E= 2.113497D+00
MO Center= 1.5D-01, -4.0D-01, 6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.576546 3 N s 10 -4.724442 1 C s
99 3.628226 4 C py 157 -3.172094 6 N py
186 -2.905437 7 N py 159 -2.869864 6 N s
184 2.740484 7 N s 201 -2.677872 7 N dyy
155 2.559880 6 N s 185 -2.539187 7 N px
Vector 139 Occ=0.000000D+00 E= 2.145355D+00
MO Center= -3.3D-02, 9.5D-04, 2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.669364 9 H s 72 5.711589 3 N s
39 -5.531835 2 O s 159 5.433968 6 N s
188 -5.282085 7 N s 225 4.559254 10 H s
114 4.475226 4 C dyy 126 -3.750448 5 O s
82 -3.730655 3 N dxx 184 3.598550 7 N s
Vector 140 Occ=0.000000D+00 E= 2.173889D+00
MO Center= -2.0D-01, -4.8D-01, 4.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.571821 2 O s 184 5.574466 7 N s
114 4.457254 4 C dyy 205 -4.411201 8 H s
225 3.467120 10 H s 68 3.312398 3 N s
40 3.134933 2 O px 27 -2.975823 1 C dyy
126 -2.723640 5 O s 25 -2.645641 1 C dxy
Vector 141 Occ=0.000000D+00 E= 2.208812D+00
MO Center= 2.2D-01, -7.4D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.611554 7 N s 188 -8.225428 7 N s
155 -6.437716 6 N s 159 4.338614 6 N s
25 4.046569 1 C dxy 68 -3.979461 3 N s
180 -3.621416 7 N s 14 3.442486 1 C s
203 -2.982921 7 N dzz 198 -2.891625 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.228884D+00
MO Center= -1.6D-01, 1.5D+00, -5.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.002304 4 C dyz 184 -2.424211 7 N s
144 2.038927 5 O dyz 155 1.935800 6 N s
159 -1.351279 6 N s 129 -1.295293 5 O pz
188 1.089778 7 N s 101 1.046169 4 C s
225 -0.983464 10 H s 12 0.950292 1 C py
Vector 143 Occ=0.000000D+00 E= 2.243734D+00
MO Center= 3.4D-01, -1.6D-01, 9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.518824 7 N s 184 -5.183429 7 N s
215 3.208316 9 H s 14 -3.073009 1 C s
130 -2.598133 5 O s 12 -2.584039 1 C py
43 -2.536567 2 O s 225 2.533400 10 H s
99 2.203720 4 C py 198 2.196433 7 N dxx
Vector 144 Occ=0.000000D+00 E= 2.380931D+00
MO Center= 1.2D-01, 5.0D-01, -2.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.423179 6 N s 225 -4.779148 10 H s
188 -4.578262 7 N s 215 4.372827 9 H s
155 -4.334009 6 N s 72 -4.166073 3 N s
112 3.799471 4 C dxy 169 3.818115 6 N dxx
82 -3.522449 3 N dxx 151 3.337925 6 N s
Vector 145 Occ=0.000000D+00 E= 2.395531D+00
MO Center= -4.2D-01, -1.0D+00, 3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.559790 8 H s 159 4.937196 6 N s
155 -4.905672 6 N s 39 -4.652643 2 O s
188 -3.780309 7 N s 215 -3.445826 9 H s
68 -3.195884 3 N s 70 2.848139 3 N py
69 -2.751665 3 N px 10 2.374853 1 C s
Vector 146 Occ=0.000000D+00 E= 2.542261D+00
MO Center= -2.4D-01, -1.0D+00, 8.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.609288 2 O s 12 4.034658 1 C py
225 -3.804609 10 H s 41 3.405609 2 O py
156 2.631791 6 N px 11 2.585929 1 C px
157 2.476092 6 N py 27 -2.463468 1 C dyy
6 -2.429609 1 C s 40 2.357304 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596051D+00
MO Center= -4.2D-01, -1.2D+00, 7.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.207834 2 O s 25 -4.114016 1 C dxy
12 3.080330 1 C py 14 2.213467 1 C s
205 -2.202308 8 H s 184 2.174770 7 N s
41 2.087394 2 O py 24 -2.004745 1 C dxx
68 -1.775220 3 N s 6 -1.722305 1 C s
Vector 148 Occ=0.000000D+00 E= 2.667669D+00
MO Center= 4.2D-02, 1.3D+00, -7.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.121497 4 C dxy 159 -3.688625 6 N s
25 2.935979 1 C dxy 188 2.948123 7 N s
126 2.572744 5 O s 14 -2.290879 1 C s
155 2.275556 6 N s 101 2.234548 4 C s
39 -1.973937 2 O s 172 -1.867444 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714316D+00
MO Center= -2.6D-01, 1.9D+00, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.047902 5 O s 99 -7.449239 4 C py
128 -6.244142 5 O py 39 -6.088817 2 O s
184 4.986973 7 N s 93 -4.626789 4 C s
12 -4.575640 1 C py 155 -4.481761 6 N s
114 -4.135300 4 C dyy 97 -3.421131 4 C s
Vector 150 Occ=0.000000D+00 E= 2.806173D+00
MO Center= -6.3D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.492339 4 C s 68 -4.489792 3 N s
14 -4.308241 1 C s 16 -4.131857 1 C py
39 3.514327 2 O s 43 -3.437757 2 O s
188 2.950669 7 N s 10 2.836675 1 C s
159 -2.451468 6 N s 72 2.404068 3 N s
Vector 151 Occ=0.000000D+00 E= 2.889559D+00
MO Center= -2.5D-01, -6.0D-01, 4.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.700714 1 C pz 5 -1.195419 1 C pz
73 -0.924232 3 N px 160 -0.895033 6 N px
10 0.805515 1 C s 216 -0.740161 9 H s
226 0.735406 10 H s 96 0.724449 4 C pz
13 -0.673457 1 C pz 69 -0.600595 3 N px
Vector 152 Occ=0.000000D+00 E= 2.912940D+00
MO Center= -1.8D-01, 7.9D-01, -7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.722113 4 C pz 92 -1.174347 4 C pz
100 -0.817078 4 C pz 9 -0.755596 1 C pz
144 0.618380 5 O dyz 160 -0.606222 6 N px
68 0.586383 3 N s 5 0.509788 1 C pz
101 -0.442921 4 C s 226 0.437607 10 H s
Vector 153 Occ=0.000000D+00 E= 3.072009D+00
MO Center= -4.2D-03, 5.2D-01, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.686628 3 N px 184 4.693554 7 N s
215 4.616632 9 H s 225 -4.498216 10 H s
159 -4.005263 6 N s 156 3.850682 6 N px
188 2.570841 7 N s 11 -2.314267 1 C px
72 2.309225 3 N s 14 -2.114010 1 C s
Vector 154 Occ=0.000000D+00 E= 3.196559D+00
MO Center= -5.7D-01, 5.8D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.368606 5 O s 39 5.240527 2 O s
43 -3.240284 2 O s 143 -2.180411 5 O dyy
99 -2.140424 4 C py 140 -2.050026 5 O dxx
145 -2.033660 5 O dzz 130 -1.870875 5 O s
184 -1.794208 7 N s 155 -1.729939 6 N s
Vector 155 Occ=0.000000D+00 E= 3.228367D+00
MO Center= -5.4D-01, -1.4D-01, -4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.613041 5 O s 39 -6.499143 2 O s
12 -3.186843 1 C py 159 2.600297 6 N s
69 2.152229 3 N px 114 -2.130732 4 C dyy
188 -2.132754 7 N s 72 2.006466 3 N s
53 1.890055 2 O dxx 99 -1.878830 4 C py
Vector 156 Occ=0.000000D+00 E= 3.248597D+00
MO Center= -2.4D-01, 2.1D-02, -4.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.939475 5 O s 39 -2.568059 2 O s
99 -2.415288 4 C py 69 -2.330640 3 N px
72 -2.174826 3 N s 155 -1.932666 6 N s
68 -1.871675 3 N s 114 1.613781 4 C dyy
184 1.618385 7 N s 215 -1.579730 9 H s
Vector 157 Occ=0.000000D+00 E= 3.272129D+00
MO Center= -1.9D-01, 1.4D-01, -3.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.270290 7 N s 126 -5.157916 5 O s
39 4.802618 2 O s 99 4.595121 4 C py
155 3.960825 6 N s 72 3.505204 3 N s
69 3.305040 3 N px 68 2.870454 3 N s
114 -2.617129 4 C dyy 157 -2.624316 6 N py
Vector 158 Occ=0.000000D+00 E= 3.285888D+00
MO Center= -2.0D-01, 1.1D-01, -2.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.962032 5 O s 184 1.926580 7 N s
156 1.342170 6 N px 225 -1.297461 10 H s
99 -1.272810 4 C py 22 -1.203504 1 C dyz
155 -1.112149 6 N s 68 -0.990622 3 N s
107 -0.980775 4 C dxz 11 -0.858753 1 C px
Vector 159 Occ=0.000000D+00 E= 3.336882D+00
MO Center= -1.8D-01, 4.1D-01, -3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.317808 7 N s 39 -2.108860 2 O s
155 -1.925022 6 N s 99 -1.672141 4 C py
68 -1.588060 3 N s 11 -1.574340 1 C px
126 1.540055 5 O s 157 1.387044 6 N py
107 1.310864 4 C dxz 156 1.184418 6 N px
Vector 160 Occ=0.000000D+00 E= 3.400260D+00
MO Center= -2.8D-01, 4.5D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.361562 4 C s 68 -3.864968 3 N s
155 -3.209068 6 N s 99 -3.145452 4 C py
184 2.952913 7 N s 10 -2.327833 1 C s
11 -1.990618 1 C px 159 -1.536420 6 N s
130 1.488307 5 O s 95 1.445885 4 C py
Vector 161 Occ=0.000000D+00 E= 3.441541D+00
MO Center= -1.8D-01, 5.1D-01, -3.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.492540 4 C dyz 115 -1.326141 4 C dyz
22 0.891764 1 C dyz 28 -0.860405 1 C dyz
26 -0.761313 1 C dxz 112 0.644194 4 C dxy
106 -0.588389 4 C dxy 20 0.564322 1 C dxz
155 0.514814 6 N s 25 0.480042 1 C dxy
Vector 162 Occ=0.000000D+00 E= 3.445138D+00
MO Center= -1.2D-01, -1.3D-01, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.593897 7 N s 10 4.405390 1 C s
126 -3.527708 5 O s 155 2.849702 6 N s
39 2.097611 2 O s 11 2.003183 1 C px
159 -1.986257 6 N s 99 1.797422 4 C py
12 1.736244 1 C py 101 1.686027 4 C s
Vector 163 Occ=0.000000D+00 E= 3.464910D+00
MO Center= -2.4D-01, 2.7D-01, -4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.800167 6 N s 97 -3.125853 4 C s
156 -2.505296 6 N px 98 -1.791057 4 C px
112 1.727046 4 C dxy 10 -1.672432 1 C s
225 1.636256 10 H s 99 1.602163 4 C py
25 1.473093 1 C dxy 126 -1.428643 5 O s
Vector 164 Occ=0.000000D+00 E= 3.530842D+00
MO Center= -2.3D-01, 4.7D-01, -5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.863003 3 N s 97 -2.702234 4 C s
112 -2.527165 4 C dxy 69 2.359463 3 N px
94 2.114174 4 C px 99 2.082810 4 C py
98 2.069935 4 C px 70 1.765225 3 N py
27 -1.608654 1 C dyy 39 1.471179 2 O s
Vector 165 Occ=0.000000D+00 E= 3.571239D+00
MO Center= 6.9D-03, 1.6D-01, 9.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.936193 3 N s 155 3.814631 6 N s
69 3.273277 3 N px 10 -3.079357 1 C s
215 2.845959 9 H s 68 2.709345 3 N s
126 -2.669958 5 O s 99 2.324009 4 C py
112 -2.134221 4 C dxy 184 -1.947583 7 N s
Vector 166 Occ=0.000000D+00 E= 3.616271D+00
MO Center= -1.5D-01, -3.0D-01, 3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.311035 1 C s 97 -3.433910 4 C s
70 2.952676 3 N py 99 2.183219 4 C py
215 1.910983 9 H s 12 1.588888 1 C py
7 -1.536929 1 C px 184 1.443278 7 N s
69 1.407780 3 N px 25 -1.315347 1 C dxy
Vector 167 Occ=0.000000D+00 E= 3.664440D+00
MO Center= 1.1D-01, -1.7D-01, 6.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.138117 2 O s 184 -5.084072 7 N s
159 4.025443 6 N s 126 -3.517897 5 O s
188 -3.363903 7 N s 155 3.288112 6 N s
25 -3.173850 1 C dxy 12 3.050269 1 C py
10 2.946337 1 C s 185 2.360836 7 N px
Vector 168 Occ=0.000000D+00 E= 3.677020D+00
MO Center= 5.9D-02, 6.0D-02, 1.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.553754 1 C s 184 -3.672150 7 N s
188 -2.980523 7 N s 159 2.922654 6 N s
39 2.608024 2 O s 126 -2.473727 5 O s
155 2.306932 6 N s 12 2.100380 1 C py
185 1.580504 7 N px 99 1.564700 4 C py
Vector 169 Occ=0.000000D+00 E= 3.698143D+00
MO Center= -3.2D-01, 3.0D-02, -4.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.154402 2 O s 10 -2.683931 1 C s
126 2.146939 5 O s 8 1.974007 1 C py
95 -1.659208 4 C py 25 -1.630187 1 C dxy
215 1.566218 9 H s 68 -1.552444 3 N s
97 -1.400313 4 C s 85 -1.294485 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.758585D+00
MO Center= -2.9D-01, -2.6D+00, 2.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.169956 8 H pz 159 -0.876421 6 N s
188 0.761149 7 N s 213 -0.700628 8 H pz
25 0.661387 1 C dxy 39 -0.660694 2 O s
12 -0.548471 1 C py 190 0.528810 7 N py
26 0.459498 1 C dxz 16 -0.403060 1 C py
Vector 171 Occ=0.000000D+00 E= 3.791164D+00
MO Center= -1.9D-01, 3.5D-01, -2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.990075 6 N s 97 1.901048 4 C s
159 -1.393996 6 N s 99 -1.373586 4 C py
156 1.286329 6 N px 126 1.242599 5 O s
184 1.187434 7 N s 25 1.048827 1 C dxy
68 -0.890766 3 N s 10 0.809595 1 C s
Vector 172 Occ=0.000000D+00 E= 3.833310D+00
MO Center= -2.8D-01, 3.1D-02, -2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.588612 3 N s 99 4.580326 4 C py
97 -4.507893 4 C s 69 4.067263 3 N px
126 -4.033673 5 O s 155 3.984650 6 N s
10 -3.576377 1 C s 72 3.338820 3 N s
156 -2.353286 6 N px 12 -2.248287 1 C py
Vector 173 Occ=0.000000D+00 E= 3.926447D+00
MO Center= 3.2D-01, 3.7D-01, 2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.546885 7 N s 97 2.865365 4 C s
39 -2.835475 2 O s 12 -2.250441 1 C py
10 -2.206102 1 C s 188 2.034401 7 N s
111 -1.829666 4 C dxx 112 -1.670202 4 C dxy
93 -1.659911 4 C s 226 -1.636452 10 H s
Vector 174 Occ=0.000000D+00 E= 3.964091D+00
MO Center= 1.0D+00, -1.7D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.218508 4 C s 99 -1.689592 4 C py
155 -1.529150 6 N s 126 1.288888 5 O s
156 1.228679 6 N px 68 -1.216594 3 N s
183 -1.119525 7 N pz 72 -1.071269 3 N s
69 -1.026382 3 N px 157 1.010017 6 N py
Vector 175 Occ=0.000000D+00 E= 4.035118D+00
MO Center= -3.5D-01, -1.6D+00, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.597143 3 N s 184 -3.049187 7 N s
155 2.835435 6 N s 99 2.226101 4 C py
12 -2.013135 1 C py 11 1.995645 1 C px
70 -1.927993 3 N py 69 1.813872 3 N px
188 -1.801275 7 N s 97 -1.566042 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052329D+00
MO Center= -4.2D-01, 7.1D-02, -2.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.695784 1 C dxy 39 -1.386329 2 O s
68 1.340843 3 N s 216 1.344150 9 H s
73 1.270192 3 N px 71 1.075284 3 N pz
69 1.066478 3 N px 12 -0.999986 1 C py
226 -0.954264 10 H s 67 -0.826142 3 N pz
Vector 177 Occ=0.000000D+00 E= 4.070363D+00
MO Center= -4.2D-01, -1.3D-01, -1.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.319510 1 C dxy 10 1.942157 1 C s
68 -1.751375 3 N s 97 1.702996 4 C s
39 -1.499249 2 O s 155 -1.461212 6 N s
72 -1.318687 3 N s 226 -1.320204 10 H s
99 -1.309163 4 C py 14 1.243363 1 C s
Vector 178 Occ=0.000000D+00 E= 4.099456D+00
MO Center= 8.0D-01, 1.4D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.594750 3 N s 155 1.539692 6 N s
156 -1.399612 6 N px 12 -1.367632 1 C py
98 -1.327074 4 C px 99 1.286597 4 C py
158 -1.250017 6 N pz 39 -1.210864 2 O s
126 -1.163347 5 O s 154 1.071667 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.127394D+00
MO Center= 2.7D-01, 1.6D-01, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.186422 7 N s 157 2.639704 6 N py
39 -2.154650 2 O s 12 -1.933651 1 C py
98 -1.849363 4 C px 70 -1.472409 3 N py
186 1.376142 7 N py 25 1.308397 1 C dxy
82 -1.230711 3 N dxx 215 1.138786 9 H s
Vector 180 Occ=0.000000D+00 E= 4.172200D+00
MO Center= -4.5D-01, -9.5D-01, 7.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.818566 4 C py 68 3.783399 3 N s
184 -3.474913 7 N s 155 3.338825 6 N s
159 3.203418 6 N s 126 -3.132561 5 O s
97 -2.921387 4 C s 188 -2.522699 7 N s
72 2.104909 3 N s 11 1.871311 1 C px
Vector 181 Occ=0.000000D+00 E= 4.219947D+00
MO Center= 4.5D-01, 1.6D-01, 7.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.807183 6 N s 68 3.265859 3 N s
93 -2.063642 4 C s 184 2.066005 7 N s
114 -2.014785 4 C dyy 111 -1.911988 4 C dxx
69 1.869639 3 N px 101 1.866851 4 C s
156 -1.874790 6 N px 159 -1.802839 6 N s
Vector 182 Occ=0.000000D+00 E= 4.312881D+00
MO Center= -2.8D-02, -4.5D-01, 7.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.052661 3 N s 97 -3.539425 4 C s
69 2.741540 3 N px 70 -2.506105 3 N py
11 2.445183 1 C px 39 2.313445 2 O s
155 2.248010 6 N s 10 -2.103612 1 C s
72 1.952344 3 N s 98 -1.882705 4 C px
Vector 183 Occ=0.000000D+00 E= 4.322895D+00
MO Center= -3.9D-01, 2.0D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.691530 4 C s 68 -4.113436 3 N s
114 3.161245 4 C dyy 156 3.097461 6 N px
69 -3.015601 3 N px 99 -2.753599 4 C py
155 -2.759127 6 N s 184 -2.104606 7 N s
11 1.817661 1 C px 39 1.606140 2 O s
Vector 184 Occ=0.000000D+00 E= 4.868774D+00
MO Center= 1.1D-01, -5.4D-02, 3.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.302848 3 N dyz 184 -0.976256 7 N s
167 0.909492 6 N dyz 86 -0.897981 3 N dyz
196 0.827501 7 N dyz 173 -0.782938 6 N dyz
194 0.729084 7 N dxz 202 -0.695207 7 N dyz
11 0.647453 1 C px 200 -0.566461 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.906181D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.168467 6 N dxz 184 -1.115404 7 N s
167 -1.019014 6 N dyz 194 1.005002 7 N dxz
171 -0.874107 6 N dxz 155 -0.780618 6 N s
200 -0.754300 7 N dxz 173 0.697158 6 N dyz
6 0.627951 1 C s 98 0.613214 4 C px
Vector 186 Occ=0.000000D+00 E= 4.914285D+00
MO Center= 6.4D-01, -5.7D-01, 1.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.548685 7 N s 6 -3.117779 1 C s
24 -2.518711 1 C dxx 27 -2.014203 1 C dyy
185 -1.940489 7 N px 68 -1.861792 3 N s
181 -1.867974 7 N px 198 1.660478 7 N dxx
7 -1.650206 1 C px 10 1.583842 1 C s
Vector 187 Occ=0.000000D+00 E= 4.951043D+00
MO Center= 6.4D-01, -6.3D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.583715 7 N dyz 202 -1.218474 7 N dyz
10 -0.877165 1 C s 194 -0.786261 7 N dxz
80 -0.647539 3 N dyz 86 0.638845 3 N dyz
200 0.543821 7 N dxz 28 0.532819 1 C dyz
68 0.505845 3 N s 187 -0.465885 7 N pz
Vector 188 Occ=0.000000D+00 E= 4.973646D+00
MO Center= 1.3D-01, 9.7D-02, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.170644 4 C s 10 2.947152 1 C s
155 2.607300 6 N s 184 -2.373618 7 N s
93 1.523709 4 C s 66 -1.330484 3 N py
95 -1.227082 4 C py 157 -1.190861 6 N py
83 -1.158202 3 N dxy 6 -1.136552 1 C s
Vector 189 Occ=0.000000D+00 E= 5.001550D+00
MO Center= 1.7D-01, 2.9D-01, 2.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.555448 1 C s 167 1.164308 6 N dyz
97 -1.097901 4 C s 80 -0.989428 3 N dyz
173 -0.956590 6 N dyz 86 0.821323 3 N dyz
84 0.697969 3 N dxz 78 -0.690974 3 N dxz
225 -0.662786 10 H s 165 0.658858 6 N dxz
Vector 190 Occ=0.000000D+00 E= 5.032506D+00
MO Center= -7.3D-01, -7.5D-02, -8.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.529918 3 N dxz 84 -1.412872 3 N dxz
184 -1.174072 7 N s 10 1.124326 1 C s
68 -1.065665 3 N s 69 -0.895916 3 N px
80 -0.693669 3 N dyz 86 0.611850 3 N dyz
39 -0.583809 2 O s 159 -0.585917 6 N s
Vector 191 Occ=0.000000D+00 E= 5.072334D+00
MO Center= 6.0D-01, 2.2D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.360593 6 N dxz 171 -1.268663 6 N dxz
10 1.218003 1 C s 68 -1.098652 3 N s
184 -1.028560 7 N s 200 0.998222 7 N dxz
194 -0.987075 7 N dxz 26 0.674534 1 C dxz
155 -0.631277 6 N s 97 0.600746 4 C s
Vector 192 Occ=0.000000D+00 E= 5.091048D+00
MO Center= 1.5D-01, 3.4D-01, 1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.189350 3 N s 184 3.709148 7 N s
97 -2.609383 4 C s 188 -2.386403 7 N s
157 2.260688 6 N py 10 -2.222525 1 C s
159 2.190853 6 N s 186 1.850107 7 N py
126 1.533320 5 O s 155 -1.442256 6 N s
Vector 193 Occ=0.000000D+00 E= 5.109215D+00
MO Center= -6.8D-01, -1.3D+00, 4.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.251427 2 O pz 155 -1.219063 6 N s
34 -1.015483 2 O pz 10 0.936053 1 C s
42 -0.803452 2 O pz 188 -0.740629 7 N s
84 -0.712292 3 N dxz 78 0.695537 3 N dxz
184 -0.645433 7 N s 25 0.565706 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.121866D+00
MO Center= -1.8D-01, 1.8D-01, -2.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.509457 7 N s 10 2.398868 1 C s
155 -1.732912 6 N s 215 1.664212 9 H s
65 1.170444 3 N px 82 -1.082312 3 N dxx
25 0.965287 1 C dxy 69 0.942042 3 N px
6 -0.879531 1 C s 97 0.841888 4 C s
Vector 195 Occ=0.000000D+00 E= 5.154295D+00
MO Center= 6.6D-01, 1.2D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.464666 3 N s 170 2.194138 6 N dxy
157 -1.968169 6 N py 155 -1.883915 6 N s
101 -1.750377 4 C s 126 -1.754054 5 O s
14 1.666186 1 C s 39 1.558043 2 O s
98 1.506228 4 C px 93 1.398320 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206275D+00
MO Center= -2.7D-01, 2.1D+00, -1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.449381 5 O pz 121 -1.171807 5 O pz
129 -0.856674 5 O pz 184 -0.841030 7 N s
68 -0.799248 3 N s 133 0.497664 5 O pz
171 0.475333 6 N dxz 104 -0.469320 4 C pz
155 0.468361 6 N s 84 -0.404404 3 N dxz
Vector 197 Occ=0.000000D+00 E= 5.228190D+00
MO Center= 1.3D-01, 1.2D-01, 2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.570916 7 N s 68 1.982799 3 N s
126 1.978263 5 O s 12 -1.874285 1 C py
170 -1.851608 6 N dxy 185 -1.731769 7 N px
83 -1.657290 3 N dxy 199 -1.482513 7 N dxy
99 -1.424294 4 C py 6 -1.346766 1 C s
Vector 198 Occ=0.000000D+00 E= 5.276176D+00
MO Center= 7.1D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.842039 6 N s 184 -5.790822 7 N s
186 -2.387311 7 N py 39 1.957676 2 O s
12 1.933142 1 C py 159 -1.819259 6 N s
11 1.720012 1 C px 199 1.611626 7 N dxy
193 -1.327780 7 N dxy 185 1.206490 7 N px
Vector 199 Occ=0.000000D+00 E= 5.297044D+00
MO Center= -4.6D-01, -4.2D-02, -5.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.704975 6 N s 188 -3.487934 7 N s
101 -3.297782 4 C s 68 -3.182973 3 N s
155 -3.052160 6 N s 83 -2.903094 3 N dxy
14 2.831054 1 C s 99 -2.104936 4 C py
93 2.009486 4 C s 186 1.598563 7 N py
Vector 200 Occ=0.000000D+00 E= 5.327444D+00
MO Center= 5.8D-01, 2.0D-01, 9.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.413058 6 N s 184 -2.220864 7 N s
99 1.880855 4 C py 126 -1.431829 5 O s
156 -1.245084 6 N px 130 -1.020308 5 O s
98 -1.000276 4 C px 186 -0.984556 7 N py
170 -0.961300 6 N dxy 112 0.933350 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.392372D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.115803 7 N s 10 1.960272 1 C s
159 1.579468 6 N s 14 1.377766 1 C s
216 -1.181293 9 H s 101 -1.115890 4 C s
6 -1.106618 1 C s 85 1.105954 3 N dyy
98 -1.073547 4 C px 123 -1.077446 5 O px
Vector 202 Occ=0.000000D+00 E= 5.591901D+00
MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.588035 7 N s 155 -3.802818 6 N s
159 2.942824 6 N s 188 -2.653523 7 N s
25 2.638928 1 C dxy 180 -1.912309 7 N s
97 -1.763485 4 C s 101 -1.720238 4 C s
225 1.683005 10 H s 203 -1.473810 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.750165D+00
MO Center= 1.9D-02, 3.0D-01, -6.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.725400 7 N s 159 -2.590926 6 N s
215 2.437100 9 H s 72 2.418929 3 N s
112 -2.324520 4 C dxy 65 1.753375 3 N px
225 -1.724038 10 H s 152 1.712586 6 N px
69 1.465929 3 N px 68 -1.428043 3 N s
Vector 204 Occ=0.000000D+00 E= 5.792566D+00
MO Center= 2.6D-01, 1.9D-01, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.021394 4 C s 114 -1.654555 4 C dyy
126 1.426749 5 O s 156 1.407714 6 N px
99 -1.383969 4 C py 12 1.174724 1 C py
82 1.155914 3 N dxx 159 -1.161459 6 N s
226 -1.108331 10 H s 160 1.090097 6 N px
Vector 205 Occ=0.000000D+00 E= 5.796203D+00
MO Center= -3.6D-01, -9.5D-01, 6.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.139692 7 N s 112 -2.082480 4 C dxy
68 1.932386 3 N s 69 1.651598 3 N px
10 -1.557122 1 C s 12 -1.521127 1 C py
25 -1.476040 1 C dxy 159 -1.422589 6 N s
72 1.415357 3 N s 36 1.398591 2 O px
Vector 206 Occ=0.000000D+00 E= 5.960784D+00
MO Center= -1.4D-01, -5.7D-01, 5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.584098 6 N s 27 -2.126796 1 C dyy
68 1.710913 3 N s 7 1.627991 1 C px
112 1.457975 4 C dxy 11 1.418846 1 C px
114 -1.402088 4 C dyy 184 -1.400866 7 N s
72 1.329626 3 N s 170 1.329108 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.992168D+00
MO Center= -7.9D-02, 3.3D-01, -2.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.701381 3 N s 215 -3.249170 9 H s
225 2.817516 10 H s 155 -2.449542 6 N s
82 2.138783 3 N dxx 170 -1.718934 6 N dxy
159 1.572391 6 N s 156 -1.512854 6 N px
221 -1.490621 9 H px 72 -1.422401 3 N s
Vector 208 Occ=0.000000D+00 E= 6.282306D+00
MO Center= -5.9D-01, -1.4D+00, 7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.503833 1 C dxy 37 -1.992877 2 O py
8 -1.573305 1 C py 27 1.425778 1 C dyy
54 -1.327053 2 O dxy 93 1.243369 4 C s
7 -1.227279 1 C px 155 -1.196594 6 N s
101 -1.174204 4 C s 33 1.129421 2 O py
Vector 209 Occ=0.000000D+00 E= 6.612800D+00
MO Center= -3.0D-01, 1.7D+00, -1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.518284 4 C dyy 95 2.874766 4 C py
124 2.382899 5 O py 93 2.075721 4 C s
25 -1.766925 1 C dxy 143 -1.703571 5 O dyy
155 -1.664868 6 N s 126 -1.622888 5 O s
112 -1.543062 4 C dxy 128 1.479386 5 O py
Vector 210 Occ=0.000000D+00 E= 6.842347D+00
MO Center= -4.2D-01, 1.8D+00, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.716966 5 O dxz 142 -0.893660 5 O dxz
49 0.537951 2 O dxz 113 0.437226 4 C dxz
138 0.400179 5 O dyz 51 -0.344455 2 O dyz
55 -0.314915 2 O dxz 134 -0.257938 5 O dxx
139 0.228746 5 O dzz 144 -0.211651 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.865213D+00
MO Center= -8.4D-01, -1.6D+00, 3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.538489 2 O dxz 55 -0.926668 2 O dxz
136 -0.678273 5 O dxz 51 -0.574983 2 O dyz
52 0.430173 2 O dzz 142 0.363973 5 O dxz
48 0.356926 2 O dxy 57 0.355494 2 O dyz
47 -0.350165 2 O dxx 25 0.309463 1 C dxy
Vector 212 Occ=0.000000D+00 E= 6.910346D+00
MO Center= -3.4D-01, 2.4D+00, -2.2D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.413625 4 C dyy 126 -0.995267 5 O s
134 -0.924657 5 O dxx 95 0.883797 4 C py
112 -0.871655 4 C dxy 139 0.869790 5 O dzz
99 0.678610 4 C py 93 0.674435 4 C s
124 0.655858 5 O py 159 0.645885 6 N s
Vector 213 Occ=0.000000D+00 E= 6.932003D+00
MO Center= -9.1D-01, -2.1D+00, 7.2D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.770767 2 O dyz 57 -1.195607 2 O dyz
49 0.803235 2 O dxz 28 -0.619081 1 C dyz
55 -0.533776 2 O dxz 26 -0.434163 1 C dxz
42 -0.345265 2 O pz 48 -0.276746 2 O dxy
68 -0.271880 3 N s 215 0.263436 9 H s
Vector 214 Occ=0.000000D+00 E= 7.087879D+00
MO Center= -3.4D-01, 2.4D+00, -2.1D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.927215 5 O dyz 144 -1.431510 5 O dyz
115 -1.035643 4 C dyz 129 0.530767 5 O pz
136 -0.342878 5 O dxz 135 -0.328559 5 O dxy
171 0.265527 6 N dxz 142 0.256354 5 O dxz
141 0.251119 5 O dxy 84 -0.238189 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.179171D+00
MO Center= -9.0D-01, -2.0D+00, 7.1D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.531689 2 O s 40 1.865343 2 O px
27 -1.647719 1 C dyy 205 -1.593791 8 H s
184 1.420213 7 N s 25 1.028294 1 C dxy
47 -1.029376 2 O dxx 6 -1.013903 1 C s
159 -0.944104 6 N s 58 -0.906002 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.294155D+00
MO Center= -6.9D-01, -4.4D-01, -3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.149515 2 O s 126 3.081077 5 O s
41 1.480781 2 O py 159 -1.473007 6 N s
128 -1.436638 5 O py 24 -1.367123 1 C dxx
114 -1.282628 4 C dyy 111 -1.258959 4 C dxx
6 -1.165492 1 C s 25 -1.122177 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308334D+00
MO Center= -3.3D-01, 2.4D+00, -2.2D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.648110 4 C dxy 135 -1.803467 5 O dxy
141 1.717071 5 O dxy 127 -0.993374 5 O px
184 -0.896449 7 N s 151 0.673443 6 N s
159 0.649588 6 N s 111 -0.635408 4 C dxx
64 -0.591323 3 N s 39 -0.569100 2 O s
Vector 218 Occ=0.000000D+00 E= 7.360109D+00
MO Center= -6.0D-01, 2.3D-01, -7.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.938218 5 O s 39 5.419105 2 O s
99 2.767837 4 C py 114 2.670931 4 C dyy
128 2.538436 5 O py 12 2.517527 1 C py
184 -1.666750 7 N s 93 1.493493 4 C s
24 -1.450548 1 C dxx 6 -1.334470 1 C s
Vector 219 Occ=0.000000D+00 E= 7.444132D+00
MO Center= -8.9D-01, -1.8D+00, 5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.135961 7 N s 126 2.915243 5 O s
159 -2.685031 6 N s 101 2.554021 4 C s
41 -2.468766 2 O py 54 -2.237884 2 O dxy
11 -2.223268 1 C px 14 -2.197355 1 C s
184 2.065217 7 N s 48 1.937623 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.781988D+00
MO Center= -2.8D-01, -7.8D-01, 5.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.187147 1 C s 6 5.571675 1 C s
97 3.518062 4 C s 18 -3.080690 1 C dxx
23 -3.081617 1 C dzz 21 -3.046273 1 C dyy
24 -2.958386 1 C dxx 27 -2.935099 1 C dyy
29 -2.893797 1 C dzz 2 -1.755265 1 C s
Vector 221 Occ=0.000000D+00 E= 8.874368D+00
MO Center= -1.3D-01, 1.1D+00, -9.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.051975 4 C s 93 5.456525 4 C s
159 -3.567979 6 N s 114 -3.204640 4 C dyy
188 3.094337 7 N s 108 -3.058458 4 C dyy
110 -3.018287 4 C dzz 105 -2.988968 4 C dxx
116 -2.844431 4 C dzz 111 -2.790591 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273106D+01
MO Center= 1.0D+00, -2.1D-01, 1.9D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.176528 7 N s 155 -5.946973 6 N s
188 -5.028055 7 N s 180 4.912684 7 N s
159 4.480821 6 N s 151 -3.851520 6 N s
14 2.728521 1 C s 197 -2.502786 7 N dzz
192 -2.489519 7 N dxx 195 -2.429894 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281383D+01
MO Center= -9.6D-01, 1.6D-01, -1.5D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.660157 3 N s 64 6.407863 3 N s
81 -3.269195 3 N dzz 79 -3.221977 3 N dyy
76 -3.193112 3 N dxx 82 -3.042840 3 N dxx
85 -2.949511 3 N dyy 87 -2.802975 3 N dzz
72 -2.002903 3 N s 60 -1.879527 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288157D+01
MO Center= 1.0D+00, 3.7D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.278086 6 N s 151 5.213790 6 N s
180 4.598161 7 N s 184 3.900269 7 N s
166 -2.544084 6 N dyy 168 -2.500332 6 N dzz
163 -2.459536 6 N dxx 172 -2.168997 6 N dyy
195 -2.127786 7 N dyy 169 -2.098684 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767210D+01
MO Center= -8.6D-01, -1.6D+00, 3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.166255 2 O s 39 6.131499 2 O s
47 -3.109985 2 O dxx 50 -3.101937 2 O dyy
52 -3.116016 2 O dzz 122 2.841069 5 O s
56 -2.635429 2 O dyy 58 -2.613630 2 O dzz
43 -2.594402 2 O s 53 -2.603767 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777519D+01
MO Center= -4.2D-01, 1.8D+00, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.950357 5 O s 122 6.929306 5 O s
39 -3.262440 2 O s 137 -3.122939 5 O dyy
134 -3.101887 5 O dxx 139 -3.108659 5 O dzz
99 -3.012619 4 C py 140 -2.770649 5 O dxx
145 -2.757234 5 O dzz 155 -2.698012 6 N s
Vector 227 Occ=0.000000D+00 E= 3.578966D+01
MO Center= -1.1D-01, 1.1D+00, -9.4D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.337318 4 C s 93 5.078223 4 C s
89 -4.493219 4 C s 159 -4.025668 6 N s
111 -3.347282 4 C dxx 116 -3.336664 4 C dzz
188 3.308592 7 N s 114 -3.256466 4 C dyy
110 -2.831368 4 C dzz 105 -2.739420 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587221D+01
MO Center= -2.8D-01, -8.6D-01, 5.9D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.755493 1 C s 6 5.241300 1 C s
2 -4.504729 1 C s 97 3.778621 4 C s
29 -3.314974 1 C dzz 27 -3.211920 1 C dyy
24 -3.135063 1 C dxx 23 -2.841238 1 C dzz
18 -2.725185 1 C dxx 21 -2.710451 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024175D+01
MO Center= 7.2D-01, -3.5D-01, 1.5D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.916035 7 N s 180 4.259859 7 N s
188 -3.723111 7 N s 176 -3.543141 7 N s
68 3.261092 3 N s 155 3.124605 6 N s
151 2.596072 6 N s 201 -2.202497 7 N dyy
203 -2.140605 7 N dzz 175 2.109214 7 N s
Vector 230 Occ=0.000000D+00 E= 5.117656D+01
MO Center= 7.8D-01, 5.7D-02, 1.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.304507 6 N s 184 -6.927500 7 N s
188 5.292162 7 N s 159 -4.948240 6 N s
68 3.800670 3 N s 147 -3.264388 6 N s
151 3.192715 6 N s 180 -2.741780 7 N s
101 2.679939 4 C s 14 -2.650485 1 C s
Vector 231 Occ=0.000000D+00 E= 5.133303D+01
MO Center= -4.4D-01, 2.7D-01, -7.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.135913 3 N s 155 -4.269035 6 N s
64 4.164122 3 N s 60 -3.878025 3 N s
159 3.840267 6 N s 82 -2.921380 3 N dxx
72 -2.849278 3 N s 85 -2.745753 3 N dyy
87 -2.555285 3 N dzz 151 -2.494782 6 N s
Vector 232 Occ=0.000000D+00 E= 6.706708D+01
MO Center= -5.8D-01, 6.3D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.732646 5 O s 122 3.989221 5 O s
39 3.595870 2 O s 118 -3.380489 5 O s
35 3.347119 2 O s 31 -2.725504 2 O s
117 2.115672 5 O s 140 -1.990211 5 O dxx
145 -1.987091 5 O dzz 43 -1.966614 2 O s
Vector 233 Occ=0.000000D+00 E= 6.741599D+01
MO Center= -7.0D-01, -3.5D-01, -4.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.872490 2 O s 126 -5.847138 5 O s
35 3.985905 2 O s 31 -3.408381 2 O s
184 -3.062496 7 N s 122 -3.041093 5 O s
118 2.738746 5 O s 99 2.706000 4 C py
155 2.557892 6 N s 30 2.121864 2 O s
center of mass
--------------
x = -0.19733520 y = 0.11073536 z = 0.00741696
moments of inertia (a.u.)
------------------
796.532497795719 -70.372768744645 -27.838524347144
-70.372768744645 248.314223587809 57.542999749852
-27.838524347144 57.542999749852 1026.909216908839
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.055317 5.097480 5.097480 -10.250278
1 0 1 0 -1.296441 -2.727111 -2.727111 4.157781
1 0 0 1 0.152954 -0.223282 -0.223282 0.599518
2 2 0 0 -25.457761 -80.649891 -80.649891 135.842021
2 1 1 0 2.338792 -17.939202 -17.939202 38.217196
2 1 0 1 -0.021736 -7.477192 -7.477192 14.932648
2 0 2 0 -33.218767 -221.960574 -221.960574 410.702381
2 0 1 1 -0.001673 15.084552 15.084552 -30.170776
2 0 0 2 -30.132911 -17.456869 -17.456869 4.780828
Line search:
step= 1.00 grad=-1.1D-04 hess= 1.0D-04 energy= -392.708978 mode=downhill
new step= 0.54 predicted energy= -392.708999
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 C 6.0000 -0.29385537 -0.97482870 0.07152103
2 O 8.0000 -0.92565731 -2.14880118 0.09107102
3 N 7.0000 -0.99919701 0.16804809 -0.15567176
4 C 6.0000 -0.10127343 1.24389783 -0.10579761
5 O 8.0000 -0.33929763 2.41970867 -0.22955960
6 N 7.0000 1.08258010 0.60275244 0.13684640
7 N 7.0000 0.96362189 -0.77736359 0.23180935
8 H 1.0000 -0.27776790 -2.83173367 0.29679527
9 H 1.0000 -1.99783105 0.26460220 -0.20927468
10 H 1.0000 1.98768361 1.03396603 0.13990939
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.7349034354
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.2976699817 4.1622496867 0.7648661680
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 1947.2
Time prior to 1st pass: 1947.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7087545002 -6.95D+02 2.44D-04 1.66D-03 1954.2
d= 0,ls=0.0,diis 2 -392.7089883156 -2.34D-04 4.04D-05 4.00D-05 1961.3
d= 0,ls=0.0,diis 3 -392.7089982104 -9.89D-06 7.59D-06 2.04D-06 1968.1
d= 0,ls=0.0,diis 4 -392.7089984284 -2.18D-07 3.38D-06 1.86D-06 1975.0
Total DFT energy = -392.708998428363
One electron energy = -1134.569371130968
Coulomb energy = 488.948680686561
Exchange-Corr. energy = -49.823211419352
Nuclear repulsion energy = 302.734903435396
Numeric. integr. density = 51.999986971946
Total iterative time = 27.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970466D+01
MO Center= -9.3D-01, -2.1D+00, 9.1D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464393 2 O s
39 0.025228 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960251D+01
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464457 5 O s
126 0.029892 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482354D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560328 6 N s 147 0.458883 6 N s
155 0.039457 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481980D+01
MO Center= -1.0D+00, 1.7D-01, -1.6D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560310 3 N s 60 0.458892 3 N s
68 0.038030 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479228D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.041033 7 N s 188 -0.029060 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069547D+01
MO Center= -2.9D-01, -9.7D-01, 7.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453218 1 C s
10 0.069572 1 C s 6 0.028133 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069104D+01
MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566501 4 C s 89 0.453286 4 C s
97 0.068688 4 C s 93 0.026724 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260387D+00
MO Center= -4.7D-01, -1.4D+00, 8.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404878 2 O s 39 0.249478 2 O s
6 0.212160 1 C s 64 0.153722 3 N s
180 0.142263 7 N s 31 -0.138167 2 O s
151 0.128026 6 N s 10 0.097579 1 C s
93 0.091675 4 C s 2 -0.088505 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209509D+00
MO Center= -1.2D-01, 1.6D-01, -2.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.273357 2 O s 151 -0.229038 6 N s
122 -0.226121 5 O s 93 -0.210331 4 C s
39 0.198713 2 O s 126 -0.172941 5 O s
64 -0.164665 3 N s 180 -0.129643 7 N s
97 -0.095178 4 C s 31 -0.093397 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147597D+00
MO Center= -3.0D-02, 1.2D+00, -8.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.395639 5 O s 126 0.263903 5 O s
180 -0.198878 7 N s 151 -0.164310 6 N s
118 -0.136266 5 O s 35 0.126227 2 O s
93 0.113919 4 C s 95 0.113841 4 C py
91 0.096578 4 C py 6 -0.090279 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047979D+00
MO Center= -3.3D-01, 1.2D-01, -3.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.418517 3 N s 151 -0.235622 6 N s
68 0.183869 3 N s 180 -0.174562 7 N s
60 -0.143904 3 N s 155 -0.123025 6 N s
184 -0.096879 7 N s 59 -0.092706 3 N s
147 0.082931 6 N s 7 -0.075036 1 C px
Vector 12 Occ=2.000000D+00 E=-9.398621D-01
MO Center= 5.3D-01, 2.5D-03, 9.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302445 6 N s 180 -0.297118 7 N s
6 -0.217062 1 C s 122 -0.139474 5 O s
155 0.139483 6 N s 93 0.135267 4 C s
184 -0.119612 7 N s 35 0.112363 2 O s
147 -0.101557 6 N s 176 0.100240 7 N s
Vector 13 Occ=2.000000D+00 E=-7.757190D-01
MO Center= -2.1D-01, -4.0D-01, 2.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.212060 4 C s 37 -0.179616 2 O py
66 0.155217 3 N py 6 -0.138951 1 C s
152 -0.138751 6 N px 7 0.130319 1 C px
33 -0.120990 2 O py 41 -0.118068 2 O py
225 -0.115810 10 H s 151 -0.114856 6 N s
Vector 14 Occ=2.000000D+00 E=-7.556947D-01
MO Center= -2.9D-01, -1.5D-01, 4.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.236183 1 C s 180 -0.168065 7 N s
65 0.157864 3 N px 93 0.153908 4 C s
215 -0.145485 9 H s 37 0.139505 2 O py
64 -0.139503 3 N s 152 -0.130600 6 N px
68 -0.114070 3 N s 153 0.113232 6 N py
Vector 15 Occ=2.000000D+00 E=-6.628133D-01
MO Center= -2.9D-01, -4.3D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.198568 1 C py 66 -0.158068 3 N py
93 -0.150830 4 C s 182 0.146338 7 N py
153 -0.141953 6 N py 37 -0.130600 2 O py
4 0.128809 1 C py 65 0.128276 3 N px
126 0.123300 5 O s 122 0.118608 5 O s
Vector 16 Occ=2.000000D+00 E=-6.346016D-01
MO Center= -1.1D-01, -6.4D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.212274 2 O py 153 -0.163701 6 N py
66 0.145042 3 N py 33 0.142702 2 O py
41 0.141451 2 O py 205 -0.133698 8 H s
8 -0.123311 1 C py 93 0.113014 4 C s
94 -0.112931 4 C px 149 -0.107333 6 N py
Vector 17 Occ=2.000000D+00 E=-6.024896D-01
MO Center= -9.7D-04, 2.6D-01, -1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.192675 6 N px 65 0.174810 3 N px
225 0.143032 10 H s 215 -0.133165 9 H s
148 0.129645 6 N px 94 -0.128927 4 C px
9 -0.123019 1 C pz 96 -0.119382 4 C pz
61 0.116632 3 N px 67 -0.101260 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.902739D-01
MO Center= -8.8D-02, 4.3D-02, 9.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.144627 6 N px 9 0.143887 1 C pz
94 -0.143833 4 C px 67 0.140725 3 N pz
65 0.133042 3 N px 38 0.131712 2 O pz
154 0.121927 6 N pz 42 0.112786 2 O pz
71 0.112023 3 N pz 183 0.110551 7 N pz
Vector 19 Occ=2.000000D+00 E=-5.335411D-01
MO Center= -5.0D-01, 7.8D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265359 5 O s 124 0.253514 5 O py
36 0.218599 2 O px 122 0.207421 5 O s
120 0.179558 5 O py 95 -0.176281 4 C py
40 0.169835 2 O px 128 0.161566 5 O py
32 0.149055 2 O px 93 -0.146215 4 C s
Vector 20 Occ=2.000000D+00 E=-5.121055D-01
MO Center= -4.1D-01, -3.5D-01, -1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.266823 2 O pz 42 0.231043 2 O pz
34 0.178601 2 O pz 96 -0.159325 4 C pz
39 -0.117620 2 O s 125 -0.117489 5 O pz
124 -0.116549 5 O py 154 -0.106669 6 N pz
36 0.103023 2 O px 129 -0.101793 5 O pz
Vector 21 Occ=2.000000D+00 E=-5.108813D-01
MO Center= -4.5D-01, -4.1D-01, 2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.254503 2 O px 40 0.202690 2 O px
32 0.173081 2 O px 39 -0.166686 2 O s
124 -0.147948 5 O py 38 -0.131560 2 O pz
42 -0.120518 2 O pz 126 -0.121093 5 O s
95 0.113454 4 C py 35 -0.109090 2 O s
Vector 22 Occ=2.000000D+00 E=-4.297658D-01
MO Center= 2.2D-01, 3.9D-01, 3.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 -0.224428 7 N pz 125 0.219537 5 O pz
129 0.186054 5 O pz 187 -0.184796 7 N pz
154 -0.183660 6 N pz 38 0.155658 2 O pz
158 -0.155328 6 N pz 121 0.146988 5 O pz
179 -0.145509 7 N pz 42 0.142966 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.261358D-01
MO Center= 7.7D-01, -2.9D-01, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.254405 7 N px 180 0.251490 7 N s
185 0.215533 7 N px 184 0.211372 7 N s
177 0.178481 7 N px 182 -0.173489 7 N py
186 -0.152287 7 N py 6 -0.140067 1 C s
123 0.129730 5 O px 151 -0.128668 6 N s
Vector 24 Occ=2.000000D+00 E=-3.945230D-01
MO Center= -5.2D-01, 9.6D-02, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324116 3 N pz 71 0.299125 3 N pz
63 0.208369 3 N pz 154 -0.173488 6 N pz
38 -0.171764 2 O pz 42 -0.161613 2 O pz
158 -0.159847 6 N pz 125 -0.132393 5 O pz
34 -0.114905 2 O pz 129 -0.115026 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.571971D-01
MO Center= -1.2D-01, 1.6D+00, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362246 5 O px 127 0.329421 5 O px
119 0.245891 5 O px 184 -0.146229 7 N s
159 -0.144664 6 N s 112 0.142628 4 C dxy
66 0.127982 3 N py 182 0.108589 7 N py
153 -0.094431 6 N py 152 0.090320 6 N px
Vector 26 Occ=2.000000D+00 E=-2.908553D-01
MO Center= 3.1D-01, 2.9D-01, 5.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245821 6 N pz 154 0.236910 6 N pz
183 -0.227975 7 N pz 187 -0.224396 7 N pz
125 -0.214172 5 O pz 129 -0.198712 5 O pz
9 -0.164191 1 C pz 13 -0.155871 1 C pz
150 0.154739 6 N pz 179 -0.150206 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.163894D-02
MO Center= -7.0D-01, -2.3D+00, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.842865 4 C s 207 -1.716036 8 H s
188 1.543877 7 N s 16 -1.477730 1 C py
14 -1.428920 1 C s 72 1.228123 3 N s
217 -0.967799 9 H s 103 -0.610316 4 C py
73 -0.441418 3 N px 227 -0.443598 10 H s
Vector 28 Occ=0.000000D+00 E= 6.579356D-03
MO Center= 2.7D-01, -3.9D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.592401 8 H s 227 -1.480247 10 H s
217 -1.322992 9 H s 16 1.061686 1 C py
188 0.983052 7 N s 160 0.691888 6 N px
161 0.518966 6 N py 226 -0.516310 10 H s
73 -0.482494 3 N px 130 0.453520 5 O s
Vector 29 Occ=0.000000D+00 E= 1.170184D-02
MO Center= 2.0D-01, 4.5D-01, -5.9D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.161027 9 H s 227 -2.156778 10 H s
188 1.942642 7 N s 14 -1.602572 1 C s
101 1.529156 4 C s 160 1.496209 6 N px
73 1.453094 3 N px 159 -1.437322 6 N s
16 -0.949581 1 C py 216 0.715311 9 H s
Vector 30 Occ=0.000000D+00 E= 4.129081D-02
MO Center= -2.7D-01, -4.0D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.577077 1 C pz 73 1.046185 3 N px
104 0.962447 4 C pz 160 0.761182 6 N px
101 -0.677242 4 C s 75 -0.647043 3 N pz
216 0.614692 9 H s 16 0.546508 1 C py
72 0.542492 3 N s 10 -0.481336 1 C s
Vector 31 Occ=0.000000D+00 E= 5.150038D-02
MO Center= -1.2D-01, -2.2D-02, 1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.341886 1 C s 101 5.005895 4 C s
72 -3.394155 3 N s 188 -3.139043 7 N s
97 1.881959 4 C s 10 1.818925 1 C s
217 -1.636687 9 H s 227 -1.590587 10 H s
159 -1.495024 6 N s 130 -1.397139 5 O s
Vector 32 Occ=0.000000D+00 E= 5.991082D-02
MO Center= -1.1D+00, 9.1D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.699836 4 C py 101 3.558955 4 C s
16 -3.004393 1 C py 159 -2.623338 6 N s
72 -2.318100 3 N s 15 -2.250415 1 C px
130 2.187543 5 O s 43 -2.074533 2 O s
207 -1.938699 8 H s 10 1.432952 1 C s
Vector 33 Occ=0.000000D+00 E= 6.221303D-02
MO Center= 3.7D-01, -4.0D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.965894 7 N s 15 -4.365817 1 C px
159 -2.818106 6 N s 72 -2.255391 3 N s
16 2.053667 1 C py 101 1.784336 4 C s
102 1.726802 4 C px 217 -1.638262 9 H s
130 -1.497364 5 O s 207 1.277389 8 H s
Vector 34 Occ=0.000000D+00 E= 6.976565D-02
MO Center= 2.1D-01, -4.0D-01, 1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.896527 1 C s 101 0.864087 4 C s
72 -0.744185 3 N s 13 -0.671600 1 C pz
191 0.546993 7 N pz 159 -0.476278 6 N s
187 0.369451 7 N pz 217 -0.350114 9 H s
9 -0.324265 1 C pz 97 0.323154 4 C s
Vector 35 Occ=0.000000D+00 E= 8.349146D-02
MO Center= -3.5D-01, 3.7D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.981346 1 C pz 104 -1.673064 4 C pz
101 -0.913326 4 C s 159 0.861090 6 N s
160 -0.833495 6 N px 191 -0.726189 7 N pz
14 0.498505 1 C s 100 0.486791 4 C pz
73 -0.482389 3 N px 188 -0.452960 7 N s
Vector 36 Occ=0.000000D+00 E= 9.092342D-02
MO Center= -2.7D-01, 9.1D-01, -1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.907017 4 C pz 17 -0.978504 1 C pz
162 -0.786582 6 N pz 159 0.780812 6 N s
16 -0.750133 1 C py 188 -0.694388 7 N s
133 -0.668554 5 O pz 72 0.639468 3 N s
14 0.630437 1 C s 103 0.603068 4 C py
Vector 37 Occ=0.000000D+00 E= 9.650390D-02
MO Center= -2.7D-04, -7.6D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.071118 7 N s 72 6.706228 3 N s
14 5.183959 1 C s 159 4.463501 6 N s
16 -4.417991 1 C py 101 -3.803792 4 C s
207 -3.693141 8 H s 103 3.455402 4 C py
43 -3.044061 2 O s 102 2.963342 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089876D-01
MO Center= -1.6D-01, 9.4D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.492442 6 N s 14 8.336537 1 C s
101 -7.645387 4 C s 102 -6.484693 4 C px
72 -3.492316 3 N s 217 -3.088345 9 H s
227 3.095238 10 H s 103 3.011201 4 C py
188 -2.634548 7 N s 15 -2.413734 1 C px
Vector 39 Occ=0.000000D+00 E= 1.177895D-01
MO Center= 8.7D-02, -9.8D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.285827 4 C s 14 -17.485273 1 C s
188 11.950479 7 N s 16 -10.654262 1 C py
159 -8.620789 6 N s 103 -7.830826 4 C py
207 -3.218453 8 H s 74 -2.795045 3 N py
190 2.734071 7 N py 161 2.620911 6 N py
Vector 40 Occ=0.000000D+00 E= 1.363065D-01
MO Center= 4.5D-02, 1.4D-01, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.818827 1 C s 16 1.838798 1 C py
72 -1.549926 3 N s 101 -1.445774 4 C s
75 -1.407071 3 N pz 159 1.408529 6 N s
97 1.306341 4 C s 10 1.202473 1 C s
217 -1.046510 9 H s 73 -1.037123 3 N px
Vector 41 Occ=0.000000D+00 E= 1.392429D-01
MO Center= -2.4D+00, 2.1D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.494108 6 N s 14 9.313341 1 C s
101 -7.421300 4 C s 16 7.161424 1 C py
188 -5.977151 7 N s 73 -5.893685 3 N px
217 -4.806244 9 H s 72 -4.427828 3 N s
103 3.432647 4 C py 160 -2.830654 6 N px
Vector 42 Occ=0.000000D+00 E= 1.441794D-01
MO Center= 1.0D+00, 4.2D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.952856 7 N s 159 7.344749 6 N s
14 -6.481499 1 C s 161 -5.400299 6 N py
190 -4.077792 7 N py 101 3.810770 4 C s
160 -3.469093 6 N px 72 -2.663468 3 N s
227 2.380324 10 H s 74 -1.833138 3 N py
Vector 43 Occ=0.000000D+00 E= 1.534520D-01
MO Center= 1.7D+00, 5.4D-01, 1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.655555 7 N s 159 -6.295669 6 N s
160 -4.437056 6 N px 190 3.920426 7 N py
227 3.485791 10 H s 73 -3.344144 3 N px
101 -3.326222 4 C s 161 2.371396 6 N py
97 -1.895254 4 C s 216 -1.772419 9 H s
Vector 44 Occ=0.000000D+00 E= 1.728949D-01
MO Center= -3.7D-01, -1.2D+00, -4.8D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.884925 4 C s 16 -12.232225 1 C py
14 -9.668000 1 C s 159 -6.673516 6 N s
10 5.258426 1 C s 103 -5.179621 4 C py
188 4.714474 7 N s 207 -4.039421 8 H s
190 3.673770 7 N py 160 -2.545183 6 N px
Vector 45 Occ=0.000000D+00 E= 1.853931D-01
MO Center= 3.6D-01, -5.4D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.607310 4 C s 97 3.285387 4 C s
15 2.635816 1 C px 188 2.615774 7 N s
189 -2.363706 7 N px 103 2.294937 4 C py
72 2.083372 3 N s 160 2.082755 6 N px
190 2.055214 7 N py 43 1.976369 2 O s
Vector 46 Occ=0.000000D+00 E= 1.999632D-01
MO Center= 7.6D-02, 3.9D-01, -5.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.789882 4 C s 14 -3.496874 1 C s
159 -2.502307 6 N s 16 -2.480944 1 C py
162 2.203273 6 N pz 75 2.069772 3 N pz
104 -1.779258 4 C pz 103 -1.761078 4 C py
10 -1.086389 1 C s 97 0.923553 4 C s
Vector 47 Occ=0.000000D+00 E= 2.005942D-01
MO Center= -1.6D-01, -5.8D-02, 6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.467582 4 C s 72 -7.742521 3 N s
159 -7.190667 6 N s 16 -6.689592 1 C py
14 -5.353420 1 C s 97 5.093952 4 C s
103 -4.648627 4 C py 188 2.288013 7 N s
73 -2.077581 3 N px 190 2.024702 7 N py
Vector 48 Occ=0.000000D+00 E= 2.076699D-01
MO Center= 6.6D-01, -8.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.794168 7 N pz 162 -2.188424 6 N pz
14 -1.396435 1 C s 16 -1.108022 1 C py
17 -1.011111 1 C pz 101 0.994638 4 C s
75 0.830019 3 N pz 159 0.784756 6 N s
46 -0.689425 2 O pz 189 -0.632912 7 N px
Vector 49 Occ=0.000000D+00 E= 2.180403D-01
MO Center= 1.5D-01, -1.0D+00, -3.6D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.396952 1 C s 72 -8.599127 3 N s
16 5.729029 1 C py 188 -4.158005 7 N s
10 3.867086 1 C s 97 3.731459 4 C s
101 -3.114899 4 C s 206 2.958648 8 H s
159 -2.765192 6 N s 43 -1.892113 2 O s
Vector 50 Occ=0.000000D+00 E= 2.296286D-01
MO Center= -5.1D-01, 8.7D-02, -4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.570658 1 C s 16 5.504572 1 C py
74 5.432660 3 N py 15 -3.840534 1 C px
102 3.507026 4 C px 101 -3.369824 4 C s
190 -3.035320 7 N py 160 2.860113 6 N px
159 -2.418551 6 N s 161 -2.252891 6 N py
Vector 51 Occ=0.000000D+00 E= 2.420714D-01
MO Center= -2.0D-01, -4.8D-01, -8.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.317779 6 N s 101 -10.729719 4 C s
14 8.051727 1 C s 72 -7.832868 3 N s
16 6.734691 1 C py 190 -5.843697 7 N py
188 -4.225161 7 N s 74 3.924269 3 N py
15 -3.546332 1 C px 226 -3.494638 10 H s
Vector 52 Occ=0.000000D+00 E= 2.481485D-01
MO Center= -1.1D-01, -9.2D-01, 4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.499470 1 C s 16 8.043110 1 C py
101 -7.766576 4 C s 161 6.248812 6 N py
188 5.988926 7 N s 10 5.752324 1 C s
72 -5.644833 3 N s 159 -4.433305 6 N s
73 -2.990248 3 N px 97 2.745207 4 C s
Vector 53 Occ=0.000000D+00 E= 2.506750D-01
MO Center= -6.2D-01, -1.1D+00, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.573361 6 N s 101 -4.359408 4 C s
14 3.844070 1 C s 16 2.991523 1 C py
188 -2.921589 7 N s 190 -2.381453 7 N py
72 -2.367342 3 N s 17 2.322793 1 C pz
46 -2.007986 2 O pz 191 -1.527756 7 N pz
Vector 54 Occ=0.000000D+00 E= 2.702623D-01
MO Center= -6.0D-02, 2.3D-01, -9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.986329 1 C s 159 6.450865 6 N s
188 -6.151501 7 N s 73 -4.640109 3 N px
216 -4.166414 9 H s 10 3.723307 1 C s
74 3.700468 3 N py 226 -3.686523 10 H s
101 -2.871026 4 C s 97 2.332584 4 C s
Vector 55 Occ=0.000000D+00 E= 2.823405D-01
MO Center= -1.7D-02, 2.5D-01, -7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.992248 7 N s 14 10.300321 1 C s
101 -8.940670 4 C s 226 4.544177 10 H s
74 4.185962 3 N py 160 -4.096502 6 N px
43 -4.027153 2 O s 73 4.029425 3 N px
216 3.743319 9 H s 161 -3.672549 6 N py
Vector 56 Occ=0.000000D+00 E= 2.929489D-01
MO Center= -3.1D-02, -2.9D-03, -2.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.594497 7 N s 72 -11.724507 3 N s
161 8.843191 6 N py 159 -8.562141 6 N s
216 6.471189 9 H s 73 5.879240 3 N px
101 -5.061770 4 C s 190 4.906335 7 N py
102 -4.643030 4 C px 14 4.425427 1 C s
Vector 57 Occ=0.000000D+00 E= 3.039782D-01
MO Center= -5.8D-01, -4.3D-01, -2.0D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.337277 6 N s 188 -6.181631 7 N s
72 5.176465 3 N s 101 -4.290754 4 C s
160 -3.769971 6 N px 16 -2.711692 1 C py
45 -2.629859 2 O py 206 -2.389895 8 H s
189 2.269854 7 N px 130 -2.251034 5 O s
Vector 58 Occ=0.000000D+00 E= 3.172318D-01
MO Center= 1.6D-01, 4.9D-01, -1.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.291629 7 N s 159 -14.644405 6 N s
190 8.300518 7 N py 101 -6.780427 4 C s
14 5.422401 1 C s 206 3.909252 8 H s
103 3.746845 4 C py 161 3.548415 6 N py
160 -3.327547 6 N px 97 -3.235109 4 C s
Vector 59 Occ=0.000000D+00 E= 3.207904D-01
MO Center= -3.0D-01, 1.6D+00, -1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.577589 7 N s 159 -6.151511 6 N s
104 -3.091471 4 C pz 190 2.990112 7 N py
133 2.477375 5 O pz 17 2.139199 1 C pz
160 -1.623426 6 N px 73 -1.515228 3 N px
226 1.409259 10 H s 191 -1.364780 7 N pz
Vector 60 Occ=0.000000D+00 E= 3.304002D-01
MO Center= -1.3D-01, 2.6D-01, -1.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -12.868843 4 C s 14 12.700148 1 C s
72 10.409492 3 N s 188 -8.864395 7 N s
73 8.391610 3 N px 160 5.757459 6 N px
103 5.705009 4 C py 97 -4.376556 4 C s
226 -4.253890 10 H s 216 4.006029 9 H s
Vector 61 Occ=0.000000D+00 E= 3.384099D-01
MO Center= -8.9D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.362743 6 N s 188 -20.275915 7 N s
14 7.158742 1 C s 190 -7.162892 7 N py
101 -7.053678 4 C s 161 -6.575777 6 N py
102 -4.249712 4 C px 160 4.226357 6 N px
103 3.975539 4 C py 226 -3.727931 10 H s
Vector 62 Occ=0.000000D+00 E= 3.450506D-01
MO Center= 2.2D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.368184 6 N s 188 -27.159777 7 N s
14 19.391981 1 C s 101 -19.306314 4 C s
103 9.595053 4 C py 16 8.630100 1 C py
190 -7.616132 7 N py 161 -7.528151 6 N py
160 -6.758106 6 N px 97 -5.647136 4 C s
Vector 63 Occ=0.000000D+00 E= 3.637487D-01
MO Center= 9.8D-02, 4.1D-01, -2.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.705974 6 N s 188 -22.453558 7 N s
101 -20.034362 4 C s 14 17.754413 1 C s
16 14.951388 1 C py 72 -11.033793 3 N s
190 -10.364902 7 N py 161 -8.489231 6 N py
103 7.592474 4 C py 130 6.805322 5 O s
Vector 64 Occ=0.000000D+00 E= 3.760715D-01
MO Center= -3.7D-01, -1.1D+00, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.743622 7 N s 43 12.711852 2 O s
101 -9.017031 4 C s 159 7.611136 6 N s
16 5.868813 1 C py 97 -5.719712 4 C s
160 -5.086935 6 N px 74 4.027335 3 N py
161 -3.440874 6 N py 14 3.397848 1 C s
Vector 65 Occ=0.000000D+00 E= 3.840027D-01
MO Center= -8.2D-02, -4.2D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.760309 4 C s 16 -10.190908 1 C py
159 -9.508906 6 N s 188 8.954850 7 N s
14 -7.793388 1 C s 190 6.515680 7 N py
160 -6.186488 6 N px 103 -5.897878 4 C py
43 -5.609100 2 O s 10 5.186896 1 C s
Vector 66 Occ=0.000000D+00 E= 4.031126D-01
MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.988429 5 O s 188 -9.667866 7 N s
74 -6.525606 3 N py 161 -5.062493 6 N py
159 4.486351 6 N s 97 -4.341307 4 C s
132 -4.223032 5 O py 45 -2.968170 2 O py
190 -2.924068 7 N py 43 -2.872444 2 O s
Vector 67 Occ=0.000000D+00 E= 4.739559D-01
MO Center= -5.1D-01, -5.2D-02, -1.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.179356 6 N s 101 -7.265268 4 C s
216 -6.015480 9 H s 16 4.938737 1 C py
73 -4.526617 3 N px 188 -4.180365 7 N s
130 3.911154 5 O s 14 3.744486 1 C s
12 3.274681 1 C py 226 -3.208106 10 H s
Vector 68 Occ=0.000000D+00 E= 5.039257D-01
MO Center= 4.7D-02, 4.6D-01, -4.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.392668 6 N s 188 -12.916431 7 N s
97 -11.949784 4 C s 101 -10.345106 4 C s
14 7.823626 1 C s 10 7.178338 1 C s
190 -5.472378 7 N py 130 4.760282 5 O s
226 -3.960671 10 H s 161 -3.913870 6 N py
Vector 69 Occ=0.000000D+00 E= 5.213799D-01
MO Center= -2.3D-01, -6.3D-01, 7.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.284385 6 N s 10 5.370462 1 C s
97 -4.809000 4 C s 188 -3.883213 7 N s
206 -3.367705 8 H s 16 -3.070728 1 C py
101 2.552224 4 C s 130 2.433716 5 O s
43 -2.238141 2 O s 14 -2.225919 1 C s
Vector 70 Occ=0.000000D+00 E= 5.469715D-01
MO Center= -1.3D-01, -3.5D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.735129 1 C s 188 -5.875861 7 N s
159 2.819328 6 N s 43 -2.802236 2 O s
72 2.648611 3 N s 160 2.219458 6 N px
14 2.086327 1 C s 6 -1.930285 1 C s
13 1.561635 1 C pz 190 -1.480347 7 N py
Vector 71 Occ=0.000000D+00 E= 5.590168D-01
MO Center= -4.9D-02, -4.8D-01, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.985908 1 C s 97 13.569887 4 C s
72 -6.917291 3 N s 101 6.059513 4 C s
14 6.016447 1 C s 6 -4.926746 1 C s
73 -4.766797 3 N px 184 -4.226448 7 N s
43 -3.902173 2 O s 11 3.661565 1 C px
Vector 72 Occ=0.000000D+00 E= 5.801403D-01
MO Center= -2.9D-01, -1.3D+00, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.927802 3 N s 10 11.267258 1 C s
14 9.299301 1 C s 68 -5.810556 3 N s
16 5.712467 1 C py 206 5.580541 8 H s
74 4.819124 3 N py 12 4.378178 1 C py
216 3.692668 9 H s 97 3.195244 4 C s
Vector 73 Occ=0.000000D+00 E= 6.004942D-01
MO Center= -2.5D-01, 9.8D-02, -2.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.068264 7 N s 159 -3.457466 6 N s
97 3.208912 4 C s 10 -2.536483 1 C s
100 -1.641809 4 C pz 190 1.575644 7 N py
14 -1.424398 1 C s 13 1.354662 1 C pz
161 1.311213 6 N py 101 1.197422 4 C s
Vector 74 Occ=0.000000D+00 E= 6.075585D-01
MO Center= 5.2D-01, -5.8D-02, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.008095 3 N s 188 8.547659 7 N s
14 -6.843910 1 C s 68 6.812597 3 N s
16 -5.603801 1 C py 99 5.429511 4 C py
130 -4.912927 5 O s 190 4.847435 7 N py
101 4.541470 4 C s 226 -4.437747 10 H s
Vector 75 Occ=0.000000D+00 E= 6.260086D-01
MO Center= -9.7D-02, -5.3D-01, 2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.992493 4 C s 188 5.862211 7 N s
159 -5.584370 6 N s 10 -5.158614 1 C s
160 3.479617 6 N px 43 2.341129 2 O s
226 -2.159911 10 H s 101 2.101268 4 C s
93 -2.045875 4 C s 99 -1.974626 4 C py
Vector 76 Occ=0.000000D+00 E= 6.326808D-01
MO Center= -9.5D-02, -3.7D-01, 9.3D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.876324 4 C s 159 -8.452542 6 N s
188 7.356170 7 N s 10 -6.987064 1 C s
99 -5.595234 4 C py 43 5.280718 2 O s
155 -4.611128 6 N s 68 -4.521250 3 N s
72 -4.240257 3 N s 160 4.105739 6 N px
Vector 77 Occ=0.000000D+00 E= 6.564670D-01
MO Center= -2.6D-01, 6.8D-01, -9.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.889105 6 N s 216 7.270492 9 H s
72 -5.894098 3 N s 73 5.756486 3 N px
226 -5.459632 10 H s 102 -5.141869 4 C px
101 -4.664099 4 C s 10 -4.264659 1 C s
97 -4.059586 4 C s 161 3.968490 6 N py
Vector 78 Occ=0.000000D+00 E= 6.636236D-01
MO Center= 6.3D-02, -2.2D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.273544 4 C s 11 -6.244734 1 C px
72 -5.549679 3 N s 184 5.108605 7 N s
188 3.256577 7 N s 43 -3.070600 2 O s
93 -2.955362 4 C s 39 -2.729620 2 O s
189 -2.576922 7 N px 98 2.451505 4 C px
Vector 79 Occ=0.000000D+00 E= 6.939744D-01
MO Center= -1.4D-01, -3.9D-01, 1.2D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.765539 3 N s 159 -2.677195 6 N s
98 2.121794 4 C px 102 1.890284 4 C px
161 -1.518815 6 N py 226 1.353562 10 H s
100 -1.140964 4 C pz 216 -1.076936 9 H s
74 1.015980 3 N py 14 -0.997933 1 C s
Vector 80 Occ=0.000000D+00 E= 7.212308D-01
MO Center= -5.2D-01, 5.6D-01, -5.7D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.540652 3 N s 155 -4.877346 6 N s
101 -4.327072 4 C s 12 -3.860097 1 C py
73 3.803696 3 N px 98 3.625076 4 C px
69 3.521978 3 N px 10 -3.158898 1 C s
97 -3.149485 4 C s 184 -3.076675 7 N s
Vector 81 Occ=0.000000D+00 E= 7.242050D-01
MO Center= 5.8D-02, 2.0D-01, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.939746 4 C s 14 -3.048097 1 C s
12 2.688917 1 C py 73 -2.357928 3 N px
155 2.328563 6 N s 159 2.287218 6 N s
72 -2.158576 3 N s 216 -2.116772 9 H s
190 -1.854490 7 N py 43 1.835330 2 O s
Vector 82 Occ=0.000000D+00 E= 7.329986D-01
MO Center= -6.6D-02, 2.4D-01, -9.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.261251 1 C s 101 -11.697287 4 C s
99 -8.217117 4 C py 130 7.402533 5 O s
97 -5.317095 4 C s 16 5.287511 1 C py
126 3.841111 5 O s 184 3.674243 7 N s
103 3.399444 4 C py 72 -3.200897 3 N s
Vector 83 Occ=0.000000D+00 E= 7.349087D-01
MO Center= -1.7D-01, 6.3D-01, -2.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.090829 4 C s 98 -5.235899 4 C px
72 -4.984505 3 N s 10 4.592351 1 C s
160 -3.901943 6 N px 184 3.884287 7 N s
130 -3.361319 5 O s 43 -3.308705 2 O s
12 -3.238385 1 C py 155 2.941990 6 N s
Vector 84 Occ=0.000000D+00 E= 7.716300D-01
MO Center= 1.9D-01, 5.0D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.027320 6 N s 155 -4.745742 6 N s
101 -3.959094 4 C s 160 -2.912781 6 N px
188 2.560722 7 N s 68 -2.302301 3 N s
11 -2.030328 1 C px 72 -1.741355 3 N s
151 1.724770 6 N s 73 -1.566193 3 N px
Vector 85 Occ=0.000000D+00 E= 7.748807D-01
MO Center= 4.2D-01, 2.2D-01, -9.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.229395 6 N s 155 -5.688133 6 N s
101 -4.604165 4 C s 68 -3.547751 3 N s
72 -3.470791 3 N s 73 -2.887266 3 N px
160 -2.804105 6 N px 11 -2.695994 1 C px
98 -1.998523 4 C px 151 1.981245 6 N s
Vector 86 Occ=0.000000D+00 E= 8.199911D-01
MO Center= 5.8D-01, 1.3D-02, 7.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.530119 4 C s 188 8.867893 7 N s
159 -7.273822 6 N s 10 6.081015 1 C s
43 -5.141937 2 O s 161 4.329109 6 N py
68 -4.223686 3 N s 226 -3.759595 10 H s
160 3.595664 6 N px 156 3.430758 6 N px
Vector 87 Occ=0.000000D+00 E= 8.290027D-01
MO Center= -1.8D-01, 1.4D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.370126 3 N s 72 -8.005110 3 N s
97 -6.998887 4 C s 159 5.924943 6 N s
160 -5.750090 6 N px 184 -4.951635 7 N s
226 4.406109 10 H s 155 -3.928647 6 N s
101 -3.904862 4 C s 73 -3.670894 3 N px
Vector 88 Occ=0.000000D+00 E= 8.367518D-01
MO Center= 1.2D-01, 5.6D-02, -2.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.064866 3 N s 10 6.580753 1 C s
184 -6.413489 7 N s 73 -4.937288 3 N px
68 4.553319 3 N s 188 4.420158 7 N s
155 -4.205767 6 N s 97 3.794493 4 C s
216 -3.194983 9 H s 160 -2.838223 6 N px
Vector 89 Occ=0.000000D+00 E= 8.434282D-01
MO Center= 7.7D-01, -5.4D-01, 6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -19.089570 7 N s 159 17.871637 6 N s
10 9.685291 1 C s 14 8.897856 1 C s
101 -7.643008 4 C s 68 -4.264750 3 N s
160 -3.918024 6 N px 99 3.784500 4 C py
130 -3.313392 5 O s 155 -3.205264 6 N s
Vector 90 Occ=0.000000D+00 E= 8.571951D-01
MO Center= 6.7D-01, -1.3D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.124713 6 N s 188 -5.252057 7 N s
155 -2.729702 6 N s 160 -2.668009 6 N px
101 -2.643276 4 C s 97 -2.292708 4 C s
14 2.028246 1 C s 72 -1.789496 3 N s
161 -1.793186 6 N py 43 1.514662 2 O s
Vector 91 Occ=0.000000D+00 E= 8.611521D-01
MO Center= -5.1D-01, -6.1D-01, 1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.189725 7 N s 159 -10.960688 6 N s
101 9.513123 4 C s 68 -8.898292 3 N s
14 -8.533961 1 C s 184 -6.370610 7 N s
10 5.404880 1 C s 16 -4.629804 1 C py
12 4.161852 1 C py 190 4.051136 7 N py
Vector 92 Occ=0.000000D+00 E= 8.690466D-01
MO Center= -3.0D-01, -9.6D-01, -2.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.676276 3 N s 159 2.725920 6 N s
184 2.552074 7 N s 14 2.354332 1 C s
101 -2.337278 4 C s 10 -2.162739 1 C s
188 -2.158956 7 N s 12 -1.489398 1 C py
155 -1.426792 6 N s 72 -1.278547 3 N s
Vector 93 Occ=0.000000D+00 E= 9.212642D-01
MO Center= 1.5D-01, -5.1D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.546215 6 N s 159 -10.115637 6 N s
101 8.793840 4 C s 43 -7.595868 2 O s
16 -7.458226 1 C py 14 -7.072220 1 C s
188 5.830424 7 N s 97 -5.783973 4 C s
72 4.852350 3 N s 12 -4.636427 1 C py
Vector 94 Occ=0.000000D+00 E= 9.464440D-01
MO Center= -1.2D-01, -1.3D-01, -1.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.026229 7 N s 10 -8.857341 1 C s
155 -6.188885 6 N s 11 -6.095382 1 C px
68 5.990613 3 N s 12 -4.305406 1 C py
185 -4.022784 7 N px 43 -3.766823 2 O s
98 3.615872 4 C px 180 -3.194648 7 N s
Vector 95 Occ=0.000000D+00 E= 9.582431D-01
MO Center= 4.6D-02, -1.5D-01, 1.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.508819 7 N s 188 -5.108628 7 N s
155 -4.699012 6 N s 43 -3.947280 2 O s
11 -3.542090 1 C px 159 3.473004 6 N s
12 -3.253919 1 C py 130 3.215252 5 O s
161 -2.437620 6 N py 97 -2.404137 4 C s
Vector 96 Occ=0.000000D+00 E= 9.706911D-01
MO Center= 6.9D-01, -1.8D-01, 9.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.713843 6 N s 188 -17.682734 7 N s
155 -10.288373 6 N s 14 7.535025 1 C s
10 7.366983 1 C s 99 -7.308439 4 C py
101 -7.128025 4 C s 190 -6.748734 7 N py
130 6.197061 5 O s 68 -5.793578 3 N s
Vector 97 Occ=0.000000D+00 E= 1.009445D+00
MO Center= -3.3D-01, -7.2D-01, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.403075 7 N s 10 6.847695 1 C s
69 -5.418301 3 N px 97 5.048229 4 C s
68 -3.985632 3 N s 99 -3.923628 4 C py
39 -3.388321 2 O s 11 3.344374 1 C px
155 -3.130862 6 N s 159 -2.838527 6 N s
Vector 98 Occ=0.000000D+00 E= 1.030080D+00
MO Center= -4.8D-02, 1.7D-01, 3.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.401301 3 N s 28 1.297243 1 C dyz
71 -1.200161 3 N pz 97 1.171500 4 C s
156 1.108103 6 N px 158 -0.993695 6 N pz
115 0.837965 4 C dyz 99 -0.783860 4 C py
43 0.741492 2 O s 100 0.719328 4 C pz
Vector 99 Occ=0.000000D+00 E= 1.063647D+00
MO Center= 1.6D-02, 1.1D-01, 3.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.734201 2 O s 101 -5.328994 4 C s
97 -4.552777 4 C s 126 -4.487170 5 O s
99 4.336783 4 C py 39 -4.291329 2 O s
16 3.514921 1 C py 93 3.082858 4 C s
155 3.062506 6 N s 14 3.023280 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071839D+00
MO Center= -1.1D-01, 5.1D-01, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.801842 5 O s 99 -5.456896 4 C py
43 5.274250 2 O s 188 -3.424805 7 N s
126 3.187953 5 O s 128 -3.013236 5 O py
160 2.714272 6 N px 12 2.392019 1 C py
226 -2.328918 10 H s 69 -2.285860 3 N px
Vector 101 Occ=0.000000D+00 E= 1.090544D+00
MO Center= -3.9D-01, 9.9D-03, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.826819 7 N s 188 4.721040 7 N s
97 4.677552 4 C s 68 -4.519249 3 N s
159 -4.432515 6 N s 99 -3.970314 4 C py
156 3.740381 6 N px 101 3.660953 4 C s
11 -3.541631 1 C px 155 -2.880911 6 N s
Vector 102 Occ=0.000000D+00 E= 1.101872D+00
MO Center= -7.2D-01, -7.6D-01, -9.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.314503 7 N s 101 7.116976 4 C s
159 -6.361423 6 N s 184 5.639655 7 N s
43 -5.459787 2 O s 14 -5.380595 1 C s
16 -5.133360 1 C py 11 -4.214305 1 C px
103 -3.019745 4 C py 68 -2.981518 3 N s
Vector 103 Occ=0.000000D+00 E= 1.113265D+00
MO Center= -4.6D-01, -3.0D-01, -4.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.274058 7 N s 10 -7.190355 1 C s
101 -4.817870 4 C s 69 4.615557 3 N px
97 4.374074 4 C s 14 3.993794 1 C s
16 3.359502 1 C py 185 -2.825596 7 N px
103 2.600927 4 C py 11 -2.569778 1 C px
Vector 104 Occ=0.000000D+00 E= 1.152370D+00
MO Center= -7.5D-01, -1.3D+00, 7.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.883307 2 O pz 71 1.387940 3 N pz
17 1.208078 1 C pz 46 -1.192285 2 O pz
115 0.992956 4 C dyz 100 -0.839898 4 C pz
39 0.796692 2 O s 68 0.757340 3 N s
26 0.739821 1 C dxz 10 -0.688068 1 C s
Vector 105 Occ=0.000000D+00 E= 1.181373D+00
MO Center= -4.7D-01, 7.4D-01, -7.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.333823 2 O s 184 -6.625195 7 N s
11 4.664347 1 C px 126 4.080267 5 O s
130 -3.730946 5 O s 12 3.404916 1 C py
14 2.213839 1 C s 155 2.214830 6 N s
72 2.064884 3 N s 226 -2.044116 10 H s
Vector 106 Occ=0.000000D+00 E= 1.199478D+00
MO Center= -3.5D-01, -8.7D-02, -6.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.910404 4 C s 68 -12.385616 3 N s
155 -8.360903 6 N s 184 7.434139 7 N s
11 -6.332453 1 C px 72 -5.337391 3 N s
99 -5.209859 4 C py 69 -4.736025 3 N px
156 4.275609 6 N px 12 3.209361 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216636D+00
MO Center= -3.0D-02, 7.4D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.706276 1 C s 184 -4.365885 7 N s
157 -2.698429 6 N py 99 2.101354 4 C py
188 -2.024518 7 N s 6 -1.972419 1 C s
155 1.861264 6 N s 29 -1.733889 1 C dzz
97 -1.645383 4 C s 74 1.578739 3 N py
Vector 108 Occ=0.000000D+00 E= 1.224576D+00
MO Center= -2.2D-01, 1.3D+00, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.703539 1 C s 68 -4.218590 3 N s
97 3.874728 4 C s 12 1.996772 1 C py
72 -1.980210 3 N s 14 1.827666 1 C s
157 -1.832168 6 N py 156 1.651117 6 N px
129 -1.575954 5 O pz 6 -1.521564 1 C s
Vector 109 Occ=0.000000D+00 E= 1.247355D+00
MO Center= 6.5D-02, 1.3D+00, -6.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.111328 7 N s 10 3.875992 1 C s
14 3.168362 1 C s 68 -3.159228 3 N s
159 2.854509 6 N s 126 2.741999 5 O s
101 -2.722705 4 C s 184 2.649676 7 N s
39 -2.513981 2 O s 157 2.422100 6 N py
Vector 110 Occ=0.000000D+00 E= 1.257944D+00
MO Center= -4.9D-03, 7.3D-01, -5.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.217520 1 C s 97 3.070325 4 C s
72 -2.914223 3 N s 101 2.441794 4 C s
155 -2.121525 6 N s 157 -2.127923 6 N py
126 -1.735931 5 O s 127 -1.708307 5 O px
6 -1.539810 1 C s 12 1.547246 1 C py
Vector 111 Occ=0.000000D+00 E= 1.303433D+00
MO Center= -6.5D-01, -4.0D-02, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.439813 2 O s 97 9.243051 4 C s
159 -8.764274 6 N s 126 -8.535341 5 O s
188 7.471529 7 N s 12 6.490479 1 C py
10 -5.717049 1 C s 184 -5.522058 7 N s
11 5.468517 1 C px 70 -5.363330 3 N py
Vector 112 Occ=0.000000D+00 E= 1.328779D+00
MO Center= -1.2D-01, -2.0D-01, -1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.772066 4 C s 12 10.589709 1 C py
10 9.520110 1 C s 39 8.471804 2 O s
68 -6.053038 3 N s 159 5.582882 6 N s
188 -5.581403 7 N s 70 5.027440 3 N py
72 -3.681648 3 N s 93 3.654709 4 C s
Vector 113 Occ=0.000000D+00 E= 1.348396D+00
MO Center= 2.8D-01, 1.2D-01, 9.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.947050 7 N s 10 9.458920 1 C s
157 6.922188 6 N py 159 6.840952 6 N s
126 5.299699 5 O s 99 -5.212894 4 C py
155 -4.531843 6 N s 188 -4.321742 7 N s
68 -3.653547 3 N s 72 -3.481975 3 N s
Vector 114 Occ=0.000000D+00 E= 1.371229D+00
MO Center= 3.1D-01, 1.2D-01, 7.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.616066 7 N s 97 4.427135 4 C s
157 -3.826264 6 N py 12 3.705208 1 C py
98 3.542056 4 C px 159 -3.469132 6 N s
69 -2.479012 3 N px 39 2.218531 2 O s
70 2.222092 3 N py 186 -1.927572 7 N py
Vector 115 Occ=0.000000D+00 E= 1.415090D+00
MO Center= -2.5D-01, -1.4D+00, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.503538 1 C s 39 6.366627 2 O s
184 -3.955519 7 N s 11 3.894022 1 C px
6 -3.873669 1 C s 97 3.665355 4 C s
99 -3.395535 4 C py 27 -2.997911 1 C dyy
24 -2.868645 1 C dxx 126 2.856637 5 O s
Vector 116 Occ=0.000000D+00 E= 1.425480D+00
MO Center= -4.2D-01, -2.9D-01, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.789790 1 C s 97 5.595395 4 C s
99 4.636455 4 C py 68 4.410927 3 N s
101 4.308034 4 C s 126 -3.899241 5 O s
6 -3.807820 1 C s 159 -3.566741 6 N s
43 -3.509811 2 O s 27 -3.344124 1 C dyy
Vector 117 Occ=0.000000D+00 E= 1.436200D+00
MO Center= -1.4D-01, 6.1D-01, -2.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.936123 4 C py 97 7.333466 4 C s
126 -6.802566 5 O s 10 6.375821 1 C s
155 5.566464 6 N s 130 -4.516368 5 O s
69 4.367416 3 N px 184 -4.294738 7 N s
216 4.093450 9 H s 226 -4.020586 10 H s
Vector 118 Occ=0.000000D+00 E= 1.458850D+00
MO Center= -2.9D-01, 3.6D-01, 6.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.856189 4 C py 10 6.522333 1 C s
126 -6.164646 5 O s 68 5.595106 3 N s
130 -3.270339 5 O s 72 2.919825 3 N s
156 -2.737065 6 N px 188 -2.509495 7 N s
155 2.436289 6 N s 161 -2.271127 6 N py
Vector 119 Occ=0.000000D+00 E= 1.507622D+00
MO Center= -3.2D-01, 1.7D-01, -4.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.474115 5 O s 155 -8.819440 6 N s
99 -8.430052 4 C py 184 7.964660 7 N s
159 -6.760123 6 N s 98 4.130952 4 C px
156 3.342091 6 N px 11 -2.881695 1 C px
12 -2.801087 1 C py 128 -2.753310 5 O py
Vector 120 Occ=0.000000D+00 E= 1.528231D+00
MO Center= 1.1D-01, 1.8D-01, 6.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.666013 4 C s 72 -4.732152 3 N s
93 -4.678785 4 C s 101 4.404053 4 C s
114 -3.825252 4 C dyy 156 -3.833838 6 N px
111 -3.628904 4 C dxx 10 3.381497 1 C s
98 -3.332366 4 C px 157 3.299658 6 N py
Vector 121 Occ=0.000000D+00 E= 1.561242D+00
MO Center= -2.2D-01, 4.1D-01, 8.8D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.300952 6 N s 126 6.775771 5 O s
70 5.986776 3 N py 101 5.333743 4 C s
188 5.244720 7 N s 11 -4.597578 1 C px
93 -4.368814 4 C s 39 -4.233009 2 O s
97 3.619189 4 C s 111 -3.618270 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.578872D+00
MO Center= -6.9D-02, 3.8D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.712550 4 C s 68 -9.198183 3 N s
10 8.245323 1 C s 99 -7.789328 4 C py
72 -7.516527 3 N s 69 -5.989694 3 N px
159 -5.562666 6 N s 126 5.497283 5 O s
155 -5.150690 6 N s 188 5.005142 7 N s
Vector 123 Occ=0.000000D+00 E= 1.579477D+00
MO Center= -3.1D-01, -3.7D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.725930 1 C s 14 5.950662 1 C s
101 -3.983999 4 C s 72 -3.938122 3 N s
68 -3.665443 3 N s 24 -3.495236 1 C dxx
70 -3.405127 3 N py 6 -2.828271 1 C s
159 2.641054 6 N s 98 -2.360183 4 C px
Vector 124 Occ=0.000000D+00 E= 1.585496D+00
MO Center= 2.3D-01, -3.4D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.204101 4 C s 68 -7.178414 3 N s
99 -6.718784 4 C py 155 -5.387474 6 N s
72 -4.931000 3 N s 156 4.634328 6 N px
69 -4.569254 3 N px 10 4.116159 1 C s
126 3.346933 5 O s 14 2.594616 1 C s
Vector 125 Occ=0.000000D+00 E= 1.605862D+00
MO Center= 1.2D-01, 3.9D-01, -4.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.402350 4 C s 99 -7.158899 4 C py
155 -6.818486 6 N s 156 6.817331 6 N px
126 5.716981 5 O s 188 5.038446 7 N s
10 -4.987951 1 C s 159 -4.803495 6 N s
160 4.740005 6 N px 225 -4.529661 10 H s
Vector 126 Occ=0.000000D+00 E= 1.644718D+00
MO Center= 5.3D-02, 5.6D-03, 2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.111611 3 N s 184 -5.866254 7 N s
155 -5.825762 6 N s 69 5.089827 3 N px
11 3.941281 1 C px 126 -3.839617 5 O s
156 3.434974 6 N px 99 3.191463 4 C py
188 -3.200224 7 N s 215 3.201013 9 H s
Vector 127 Occ=0.000000D+00 E= 1.719686D+00
MO Center= 6.0D-01, 1.1D-01, 9.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.637575 3 N s 202 1.543190 7 N dyz
97 -1.525217 4 C s 99 1.516143 4 C py
173 1.487452 6 N dyz 126 -1.457405 5 O s
184 -1.432508 7 N s 155 1.361622 6 N s
171 1.345773 6 N dxz 70 -1.307660 3 N py
Vector 128 Occ=0.000000D+00 E= 1.744840D+00
MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.047018 3 N s 12 -6.339563 1 C py
69 5.396775 3 N px 10 -4.122043 1 C s
39 -4.086925 2 O s 184 4.043725 7 N s
72 3.480188 3 N s 156 -3.298224 6 N px
155 3.054670 6 N s 215 2.816892 9 H s
Vector 129 Occ=0.000000D+00 E= 1.827995D+00
MO Center= 1.7D-01, 2.8D-01, 2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.371715 3 N s 97 -7.969975 4 C s
10 -5.119136 1 C s 159 4.482658 6 N s
70 -3.255182 3 N py 155 3.094925 6 N s
98 -3.057870 4 C px 184 2.962751 7 N s
188 -2.592652 7 N s 69 2.557645 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849341D+00
MO Center= -5.1D-01, -2.5D-01, -1.2D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.357427 7 N s 113 -1.204200 4 C dxz
155 -1.208865 6 N s 55 1.146950 2 O dxz
142 1.077519 5 O dxz 97 1.054208 4 C s
26 -0.795583 1 C dxz 57 -0.707828 2 O dyz
71 -0.649542 3 N pz 173 0.606727 6 N dyz
Vector 131 Occ=0.000000D+00 E= 1.883345D+00
MO Center= 1.9D-02, 3.7D-02, 2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.295273 7 N s 10 -9.414743 1 C s
68 6.045368 3 N s 14 -5.880614 1 C s
69 5.077244 3 N px 101 5.034774 4 C s
11 -4.921743 1 C px 185 -3.988878 7 N px
12 -3.942793 1 C py 72 3.873104 3 N s
Vector 132 Occ=0.000000D+00 E= 1.935422D+00
MO Center= 3.1D-01, -4.9D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.149061 7 N s 155 -8.394175 6 N s
186 5.852714 7 N py 157 5.164446 6 N py
97 4.762758 4 C s 68 -4.652061 3 N s
99 -4.530857 4 C py 10 -4.228539 1 C s
180 -3.620971 7 N s 14 3.416210 1 C s
Vector 133 Occ=0.000000D+00 E= 1.956333D+00
MO Center= -1.4D-01, 1.3D-01, 2.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.353051 3 N s 155 4.261353 6 N s
184 3.168160 7 N s 87 -2.831858 3 N dzz
12 -2.809508 1 C py 72 -2.626303 3 N s
97 -2.311760 4 C s 215 -2.267272 9 H s
64 -2.221028 3 N s 27 -2.026921 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.010890D+00
MO Center= 2.1D-01, 7.5D-03, 2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.296247 7 N s 155 11.053459 6 N s
11 5.416574 1 C px 185 4.530185 7 N px
68 3.307416 3 N s 98 -3.014544 4 C px
156 -2.865023 6 N px 10 2.234254 1 C s
101 2.189966 4 C s 97 -2.168153 4 C s
Vector 135 Occ=0.000000D+00 E= 2.021308D+00
MO Center= -1.1D-01, -1.3D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.608366 6 N s 188 -2.763623 7 N s
68 2.744460 3 N s 11 1.682115 1 C px
186 1.546234 7 N py 155 -1.536285 6 N s
185 1.483595 7 N px 157 1.469752 6 N py
113 1.372495 4 C dxz 72 -1.334180 3 N s
Vector 136 Occ=0.000000D+00 E= 2.030258D+00
MO Center= 4.4D-01, 1.9D-01, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.071682 6 N s 159 -13.308413 6 N s
188 7.857320 7 N s 68 -6.578977 3 N s
101 5.798093 4 C s 72 4.548371 3 N s
14 -4.206843 1 C s 225 -4.000267 10 H s
184 -3.934135 7 N s 161 3.696845 6 N py
Vector 137 Occ=0.000000D+00 E= 2.049188D+00
MO Center= -5.3D-01, -1.1D+00, 1.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.592069 6 N s 28 2.263706 1 C dyz
159 -2.089600 6 N s 57 1.699583 2 O dyz
184 1.514599 7 N s 26 1.434844 1 C dxz
84 -1.314212 3 N dxz 73 1.263671 3 N px
160 1.221727 6 N px 188 1.068247 7 N s
Vector 138 Occ=0.000000D+00 E= 2.111649D+00
MO Center= 1.6D-01, -3.9D-01, 6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.790694 3 N s 10 -4.837982 1 C s
99 3.634514 4 C py 157 -3.233566 6 N py
186 -2.904147 7 N py 184 2.776449 7 N s
159 -2.718203 6 N s 201 -2.671868 7 N dyy
185 -2.594065 7 N px 155 2.399417 6 N s
Vector 139 Occ=0.000000D+00 E= 2.146672D+00
MO Center= -3.9D-02, -1.1D-02, 2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.639574 9 H s 72 5.646181 3 N s
39 -5.556081 2 O s 159 5.533514 6 N s
188 -5.387850 7 N s 225 4.537148 10 H s
114 4.408897 4 C dyy 82 -3.723311 3 N dxx
126 -3.692978 5 O s 184 3.543956 7 N s
Vector 140 Occ=0.000000D+00 E= 2.174206D+00
MO Center= -1.9D-01, -4.6D-01, 6.0D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.701150 7 N s 39 5.515802 2 O s
114 4.509209 4 C dyy 205 -4.381122 8 H s
225 3.521854 10 H s 68 3.241892 3 N s
40 3.139291 2 O px 27 -2.951069 1 C dyy
126 -2.753473 5 O s 155 -2.714804 6 N s
Vector 141 Occ=0.000000D+00 E= 2.208551D+00
MO Center= 2.2D-01, -7.4D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.652519 7 N s 188 -8.172244 7 N s
155 -6.438980 6 N s 159 4.269251 6 N s
25 4.022416 1 C dxy 68 -3.980762 3 N s
180 -3.633553 7 N s 14 3.476590 1 C s
203 -2.995470 7 N dzz 198 -2.889997 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.229166D+00
MO Center= -1.6D-01, 1.5D+00, -5.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.036812 4 C dyz 144 2.025666 5 O dyz
155 1.890405 6 N s 184 -1.746240 7 N s
129 -1.281702 5 O pz 159 -1.262562 6 N s
225 -1.189682 10 H s 12 1.146017 1 C py
43 0.885599 2 O s 171 -0.879971 6 N dxz
Vector 143 Occ=0.000000D+00 E= 2.243299D+00
MO Center= 3.4D-01, -1.5D-01, 9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.537018 7 N s 184 -5.228689 7 N s
215 3.204248 9 H s 14 -3.072097 1 C s
130 -2.598701 5 O s 12 -2.526866 1 C py
43 -2.504378 2 O s 225 2.445100 10 H s
159 -2.239251 6 N s 99 2.190978 4 C py
Vector 144 Occ=0.000000D+00 E= 2.378917D+00
MO Center= 1.0D-01, 4.6D-01, -7.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.055222 6 N s 225 -4.853204 10 H s
215 4.544766 9 H s 188 -4.350201 7 N s
72 -4.223803 3 N s 155 -4.026964 6 N s
112 3.743803 4 C dxy 169 3.757384 6 N dxx
82 -3.650661 3 N dxx 151 3.261666 6 N s
Vector 145 Occ=0.000000D+00 E= 2.395320D+00
MO Center= -4.0D-01, -9.7D-01, 4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.612873 8 H s 159 5.453563 6 N s
155 -5.177381 6 N s 39 -5.010353 2 O s
188 -4.161775 7 N s 68 -3.151067 3 N s
215 -3.077776 9 H s 70 2.850637 3 N py
10 2.604362 1 C s 69 -2.575943 3 N px
Vector 146 Occ=0.000000D+00 E= 2.541072D+00
MO Center= -2.4D-01, -1.0D+00, 9.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.598201 2 O s 12 4.060837 1 C py
225 -3.776737 10 H s 41 3.424288 2 O py
11 2.604956 1 C px 156 2.615994 6 N px
27 -2.488690 1 C dyy 157 2.448085 6 N py
6 -2.425385 1 C s 40 2.361783 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596241D+00
MO Center= -4.2D-01, -1.2D+00, 7.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.178816 2 O s 25 -4.110867 1 C dxy
12 3.067178 1 C py 14 2.186290 1 C s
184 2.193395 7 N s 205 -2.195185 8 H s
41 2.066364 2 O py 24 -2.006976 1 C dxx
68 -1.807018 3 N s 6 -1.712552 1 C s
Vector 148 Occ=0.000000D+00 E= 2.667429D+00
MO Center= 4.3D-02, 1.3D+00, -7.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.125334 4 C dxy 159 -3.699375 6 N s
188 2.964361 7 N s 25 2.943906 1 C dxy
126 2.585466 5 O s 14 -2.288478 1 C s
155 2.276925 6 N s 101 2.235255 4 C s
39 -1.989446 2 O s 172 -1.867328 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714181D+00
MO Center= -2.6D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.056438 5 O s 99 -7.467292 4 C py
128 -6.244279 5 O py 39 -6.053160 2 O s
184 4.999481 7 N s 93 -4.631818 4 C s
12 -4.548137 1 C py 155 -4.487809 6 N s
114 -4.140138 4 C dyy 97 -3.399574 4 C s
Vector 150 Occ=0.000000D+00 E= 2.807126D+00
MO Center= -6.3D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.555361 4 C s 68 -4.533185 3 N s
14 -4.386680 1 C s 16 -4.200608 1 C py
39 3.517336 2 O s 43 -3.475615 2 O s
188 2.945607 7 N s 10 2.807901 1 C s
72 2.484007 3 N s 159 -2.442036 6 N s
Vector 151 Occ=0.000000D+00 E= 2.889601D+00
MO Center= -2.6D-01, -6.5D-01, 4.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.719563 1 C pz 5 -1.208321 1 C pz
73 -0.944433 3 N px 160 -0.883107 6 N px
10 0.804007 1 C s 216 -0.753211 9 H s
226 0.722930 10 H s 69 -0.693306 3 N px
13 -0.684250 1 C pz 96 0.676038 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.913204D+00
MO Center= -1.7D-01, 8.4D-01, -7.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.741509 4 C pz 92 -1.187972 4 C pz
100 -0.832320 4 C pz 9 -0.706069 1 C pz
160 -0.625474 6 N px 144 0.618217 5 O dyz
73 -0.535821 3 N px 5 0.475741 1 C pz
226 0.449892 10 H s 115 0.419494 4 C dyz
Vector 153 Occ=0.000000D+00 E= 3.069808D+00
MO Center= -4.3D-02, 5.1D-01, -3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.631079 3 N px 184 4.637386 7 N s
215 4.573074 9 H s 225 -4.449776 10 H s
159 -4.000587 6 N s 156 3.810954 6 N px
188 2.572234 7 N s 72 2.337934 3 N s
11 -2.285569 1 C px 101 2.176812 4 C s
Vector 154 Occ=0.000000D+00 E= 3.196592D+00
MO Center= -5.7D-01, 6.0D-01, -9.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.407404 5 O s 39 5.178780 2 O s
43 -3.236166 2 O s 143 -2.186421 5 O dyy
99 -2.146115 4 C py 140 -2.057688 5 O dxx
145 -2.039162 5 O dzz 130 -1.880661 5 O s
184 -1.797338 7 N s 155 -1.729463 6 N s
Vector 155 Occ=0.000000D+00 E= 3.227478D+00
MO Center= -5.1D-01, -1.4D-01, -3.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.173577 5 O s 39 -6.183958 2 O s
12 -3.150711 1 C py 159 2.606573 6 N s
69 2.345251 3 N px 114 -2.311937 4 C dyy
72 2.232206 3 N s 188 -2.066769 7 N s
93 -1.903420 4 C s 53 1.842795 2 O dxx
Vector 156 Occ=0.000000D+00 E= 3.247200D+00
MO Center= -2.5D-01, 7.2D-02, -7.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.856232 5 O s 39 -3.228742 2 O s
99 -2.844541 4 C py 184 2.326814 7 N s
155 -2.296189 6 N s 72 -2.193545 3 N s
69 -2.177669 3 N px 68 -1.936822 3 N s
14 1.684872 1 C s 114 1.585526 4 C dyy
Vector 157 Occ=0.000000D+00 E= 3.272971D+00
MO Center= -1.3D-01, 1.1D-01, 3.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.574015 5 O s 184 5.601649 7 N s
39 -4.859961 2 O s 99 -4.721793 4 C py
155 -4.092765 6 N s 72 -3.223330 3 N s
68 -3.049143 3 N s 69 -2.794513 3 N px
156 2.745666 6 N px 157 2.718452 6 N py
Vector 158 Occ=0.000000D+00 E= 3.286863D+00
MO Center= -2.4D-01, 8.0D-02, -2.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.604347 3 N px 215 1.411064 9 H s
22 -1.283335 1 C dyz 107 -1.000260 4 C dxz
39 0.948026 2 O s 28 0.911067 1 C dyz
72 0.864140 3 N s 114 -0.655313 4 C dyy
113 0.616371 4 C dxz 109 0.587503 4 C dyz
Vector 159 Occ=0.000000D+00 E= 3.336113D+00
MO Center= -1.9D-01, 4.2D-01, -3.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.197340 7 N s 39 -1.953255 2 O s
155 -1.691048 6 N s 11 -1.533833 1 C px
99 -1.369877 4 C py 107 1.331184 4 C dxz
126 1.239004 5 O s 68 -1.225453 3 N s
157 1.212480 6 N py 113 -1.157003 4 C dxz
Vector 160 Occ=0.000000D+00 E= 3.400591D+00
MO Center= -2.8D-01, 4.6D-01, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.358760 4 C s 68 -3.849990 3 N s
155 -3.121952 6 N s 99 -3.071791 4 C py
184 2.861952 7 N s 10 -2.287886 1 C s
11 -1.949165 1 C px 159 -1.557405 6 N s
130 1.465469 5 O s 95 1.439515 4 C py
Vector 161 Occ=0.000000D+00 E= 3.442482D+00
MO Center= -1.7D-01, 5.2D-01, -3.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.516442 4 C dyz 115 -1.361128 4 C dyz
22 0.927317 1 C dyz 28 -0.917469 1 C dyz
26 -0.734614 1 C dxz 112 0.594305 4 C dxy
106 -0.572339 4 C dxy 20 0.544648 1 C dxz
68 -0.541385 3 N s 99 -0.467676 4 C py
Vector 162 Occ=0.000000D+00 E= 3.445526D+00
MO Center= -1.2D-01, -1.2D-01, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.662522 7 N s 10 4.347350 1 C s
126 -3.578385 5 O s 155 3.001284 6 N s
39 2.044773 2 O s 11 2.034149 1 C px
159 -1.957996 6 N s 99 1.923364 4 C py
101 1.680779 4 C s 12 1.669856 1 C py
Vector 163 Occ=0.000000D+00 E= 3.464613D+00
MO Center= -2.5D-01, 2.6D-01, -4.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.768600 6 N s 97 -3.218569 4 C s
156 -2.514436 6 N px 10 -1.834188 1 C s
98 -1.763457 4 C px 112 1.732531 4 C dxy
225 1.656315 10 H s 99 1.541287 4 C py
25 1.490851 1 C dxy 39 -1.490150 2 O s
Vector 164 Occ=0.000000D+00 E= 3.530753D+00
MO Center= -2.3D-01, 4.5D-01, -4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.875166 3 N s 97 -2.736969 4 C s
112 -2.538393 4 C dxy 69 2.354466 3 N px
99 2.108191 4 C py 94 2.091040 4 C px
98 2.066812 4 C px 70 1.789756 3 N py
27 -1.628524 1 C dyy 39 1.504605 2 O s
Vector 165 Occ=0.000000D+00 E= 3.570406D+00
MO Center= 8.4D-03, 1.7D-01, 1.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.872125 3 N s 155 3.808894 6 N s
69 3.206498 3 N px 10 -3.050402 1 C s
215 2.819291 9 H s 126 -2.659018 5 O s
68 2.629380 3 N s 99 2.281382 4 C py
112 -2.100387 4 C dxy 184 -1.972450 7 N s
Vector 166 Occ=0.000000D+00 E= 3.616470D+00
MO Center= -1.5D-01, -3.1D-01, 3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.323552 1 C s 97 -3.339148 4 C s
70 2.905005 3 N py 99 2.145806 4 C py
215 1.915570 9 H s 7 -1.578642 1 C px
12 1.582397 1 C py 184 1.490164 7 N s
69 1.399618 3 N px 25 -1.299165 1 C dxy
Vector 167 Occ=0.000000D+00 E= 3.665546D+00
MO Center= 2.7D-02, -2.7D-01, 6.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.530141 7 N s 39 5.496885 2 O s
159 4.469936 6 N s 126 -3.898538 5 O s
188 -3.824552 7 N s 10 3.654668 1 C s
155 3.628515 6 N s 25 -3.421302 1 C dxy
12 3.364867 1 C py 185 2.547126 7 N px
Vector 168 Occ=0.000000D+00 E= 3.676069D+00
MO Center= 1.6D-01, 1.7D-01, 2.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.921663 1 C s 184 -2.876478 7 N s
188 -2.416450 7 N s 159 2.224437 6 N s
39 1.940259 2 O s 155 1.825987 6 N s
126 -1.813883 5 O s 12 1.592717 1 C py
99 1.279858 4 C py 185 1.220356 7 N px
Vector 169 Occ=0.000000D+00 E= 3.696760D+00
MO Center= -3.3D-01, 4.3D-02, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.104220 2 O s 10 -2.752651 1 C s
126 2.256556 5 O s 8 1.957558 1 C py
95 -1.705742 4 C py 25 -1.617166 1 C dxy
215 1.616479 9 H s 68 -1.585898 3 N s
97 -1.324467 4 C s 85 -1.306577 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.757221D+00
MO Center= -2.9D-01, -2.6D+00, 2.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.190875 8 H pz 213 -0.704148 8 H pz
26 0.524243 1 C dxz 25 0.436399 1 C dxy
159 -0.434595 6 N s 188 0.397024 7 N s
39 -0.348750 2 O s 215 -0.349562 9 H s
69 -0.332677 3 N px 46 0.311532 2 O pz
Vector 171 Occ=0.000000D+00 E= 3.790791D+00
MO Center= -1.3D-01, 3.4D-01, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.251801 6 N s 97 2.189566 4 C s
99 -1.632825 4 C py 126 1.504568 5 O s
156 1.476489 6 N px 159 -1.455778 6 N s
184 1.226138 7 N s 68 -1.160525 3 N s
25 1.116899 1 C dxy 10 1.030356 1 C s
Vector 172 Occ=0.000000D+00 E= 3.835157D+00
MO Center= -3.4D-01, 4.3D-02, -2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.450380 3 N s 99 4.396752 4 C py
97 -4.242347 4 C s 69 3.916322 3 N px
126 -3.894452 5 O s 155 3.783800 6 N s
10 -3.420828 1 C s 72 3.266343 3 N s
156 -2.237204 6 N px 12 -2.190672 1 C py
Vector 173 Occ=0.000000D+00 E= 3.926730D+00
MO Center= 3.2D-01, 3.7D-01, 2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.574126 7 N s 97 2.892802 4 C s
39 -2.864316 2 O s 12 -2.278573 1 C py
10 -2.226947 1 C s 188 2.059327 7 N s
111 -1.827089 4 C dxx 93 -1.668324 4 C s
112 -1.667557 4 C dxy 226 -1.631657 10 H s
Vector 174 Occ=0.000000D+00 E= 3.964289D+00
MO Center= 1.0D+00, -1.6D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.250154 4 C s 99 -1.717081 4 C py
155 -1.567370 6 N s 126 1.279067 5 O s
68 -1.254955 3 N s 156 1.234847 6 N px
183 -1.120564 7 N pz 69 -1.099179 3 N px
72 -1.100218 3 N s 157 1.020539 6 N py
Vector 175 Occ=0.000000D+00 E= 4.035301D+00
MO Center= -3.6D-01, -1.6D+00, 1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.508600 3 N s 184 -3.045720 7 N s
155 2.763919 6 N s 99 2.152492 4 C py
11 2.002180 1 C px 12 -1.964999 1 C py
70 -1.941354 3 N py 188 -1.798565 7 N s
69 1.722062 3 N px 97 -1.478763 4 C s
Vector 176 Occ=0.000000D+00 E= 4.051548D+00
MO Center= -3.6D-01, 8.8D-02, -1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 1.774137 1 C dxy 39 -1.511903 2 O s
68 1.509856 3 N s 216 1.431444 9 H s
73 1.346064 3 N px 69 1.162391 3 N px
12 -1.077317 1 C py 71 1.024424 3 N pz
226 -1.025987 10 H s 97 -0.863507 4 C s
Vector 177 Occ=0.000000D+00 E= 4.073753D+00
MO Center= -4.4D-01, -1.2D-01, -2.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.302012 1 C dxy 10 2.125446 1 C s
68 -2.031198 3 N s 97 1.819937 4 C s
155 -1.530255 6 N s 72 -1.411169 3 N s
99 -1.405778 4 C py 39 -1.395210 2 O s
226 -1.271608 10 H s 14 1.232843 1 C s
Vector 178 Occ=0.000000D+00 E= 4.099345D+00
MO Center= 8.0D-01, 1.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.629045 3 N s 155 1.561998 6 N s
156 -1.407056 6 N px 12 -1.363241 1 C py
98 -1.336911 4 C px 99 1.319957 4 C py
158 -1.256586 6 N pz 39 -1.213957 2 O s
126 -1.199040 5 O s 154 1.073311 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.127598D+00
MO Center= 2.5D-01, 1.4D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.280886 7 N s 157 2.634131 6 N py
39 -2.139458 2 O s 12 -1.947588 1 C py
98 -1.815012 4 C px 70 -1.430514 3 N py
186 1.366777 7 N py 25 1.271947 1 C dxy
82 -1.233731 3 N dxx 188 1.182539 7 N s
Vector 180 Occ=0.000000D+00 E= 4.173099D+00
MO Center= -4.5D-01, -9.2D-01, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.896178 3 N s 99 3.888774 4 C py
184 -3.454624 7 N s 155 3.411615 6 N s
159 3.222480 6 N s 126 -3.163934 5 O s
97 -2.983122 4 C s 188 -2.546700 7 N s
72 2.146252 3 N s 11 1.846998 1 C px
Vector 181 Occ=0.000000D+00 E= 4.220213D+00
MO Center= 4.4D-01, 1.6D-01, 7.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.742913 6 N s 68 3.198243 3 N s
93 -2.067223 4 C s 184 2.067279 7 N s
114 -1.999597 4 C dyy 111 -1.921946 4 C dxx
101 1.883359 4 C s 156 -1.831073 6 N px
159 -1.831444 6 N s 69 1.809265 3 N px
Vector 182 Occ=0.000000D+00 E= 4.312898D+00
MO Center= 1.1D-01, -3.4D-01, 8.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.442367 3 N s 97 -3.976361 4 C s
69 2.970112 3 N px 155 2.505154 6 N s
70 -2.333787 3 N py 11 2.297851 1 C px
39 2.181946 2 O s 10 -2.122408 1 C s
72 1.956101 3 N s 156 -1.907737 6 N px
Vector 183 Occ=0.000000D+00 E= 4.322380D+00
MO Center= -5.1D-01, 6.5D-02, -4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.287249 4 C s 68 -3.688207 3 N s
114 3.090176 4 C dyy 156 2.932848 6 N px
69 -2.713377 3 N px 99 -2.557132 4 C py
155 -2.524132 6 N s 184 -2.198745 7 N s
11 2.042927 1 C px 39 1.825838 2 O s
Vector 184 Occ=0.000000D+00 E= 4.868928D+00
MO Center= 1.3D-01, -5.8D-02, 4.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.291615 3 N dyz 184 -1.060600 7 N s
167 0.910397 6 N dyz 86 -0.893004 3 N dyz
196 0.823368 7 N dyz 173 -0.785455 6 N dyz
194 0.726367 7 N dxz 11 0.688908 1 C px
202 -0.689355 7 N dyz 200 -0.576731 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.906663D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.167473 6 N dxz 167 -1.021893 6 N dyz
184 -1.013472 7 N s 194 1.002250 7 N dxz
171 -0.877111 6 N dxz 155 -0.819351 6 N s
200 -0.742795 7 N dxz 173 0.699117 6 N dyz
69 -0.640976 3 N px 98 0.590760 4 C px
Vector 186 Occ=0.000000D+00 E= 4.914441D+00
MO Center= 6.3D-01, -5.7D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.559714 7 N s 6 -3.112719 1 C s
24 -2.516057 1 C dxx 27 -2.002138 1 C dyy
185 -1.933937 7 N px 68 -1.875812 3 N s
181 -1.864058 7 N px 198 1.656774 7 N dxx
7 -1.647719 1 C px 10 1.586032 1 C s
Vector 187 Occ=0.000000D+00 E= 4.950863D+00
MO Center= 6.2D-01, -6.2D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.561960 7 N dyz 202 -1.208074 7 N dyz
10 -1.020966 1 C s 194 -0.778958 7 N dxz
86 0.654301 3 N dyz 80 -0.650338 3 N dyz
200 0.532568 7 N dxz 28 0.526563 1 C dyz
6 0.504033 1 C s 68 0.506243 3 N s
Vector 188 Occ=0.000000D+00 E= 4.972545D+00
MO Center= 1.6D-01, 9.3D-02, 3.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.124864 4 C s 10 2.847709 1 C s
155 2.564549 6 N s 184 -2.263305 7 N s
93 1.495211 4 C s 66 -1.308923 3 N py
95 -1.203605 4 C py 157 -1.161019 6 N py
83 -1.151859 3 N dxy 6 -1.138728 1 C s
Vector 189 Occ=0.000000D+00 E= 5.003283D+00
MO Center= 1.5D-01, 2.9D-01, 2.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.600102 1 C s 97 -1.248512 4 C s
167 1.136455 6 N dyz 80 -0.989210 3 N dyz
173 -0.939962 6 N dyz 86 0.816163 3 N dyz
155 0.740857 6 N s 84 0.714471 3 N dxz
78 -0.707763 3 N dxz 225 -0.692329 10 H s
Vector 190 Occ=0.000000D+00 E= 5.033968D+00
MO Center= -7.2D-01, -8.5D-02, -8.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.518295 3 N dxz 84 -1.409841 3 N dxz
68 -1.269113 3 N s 184 -1.271058 7 N s
10 1.183201 1 C s 69 -1.029584 3 N px
80 -0.712647 3 N dyz 86 0.630164 3 N dyz
215 -0.616289 9 H s 70 0.547575 3 N py
Vector 191 Occ=0.000000D+00 E= 5.072053D+00
MO Center= 5.9D-01, 2.4D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.360391 6 N dxz 68 -1.351212 3 N s
10 1.330881 1 C s 171 -1.266658 6 N dxz
184 -1.094016 7 N s 200 0.985421 7 N dxz
194 -0.971164 7 N dxz 97 0.734983 4 C s
26 0.661272 1 C dxz 155 -0.664309 6 N s
Vector 192 Occ=0.000000D+00 E= 5.090733D+00
MO Center= 1.5D-01, 3.1D-01, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.091244 3 N s 184 3.676957 7 N s
97 -2.536866 4 C s 188 -2.407765 7 N s
157 2.254660 6 N py 159 2.223409 6 N s
10 -2.159599 1 C s 186 1.840589 7 N py
126 1.527407 5 O s 155 -1.503645 6 N s
Vector 193 Occ=0.000000D+00 E= 5.109099D+00
MO Center= -6.8D-01, -1.3D+00, 5.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.249671 2 O pz 155 -1.153622 6 N s
34 -1.013761 2 O pz 10 0.920753 1 C s
42 -0.805393 2 O pz 188 -0.737052 7 N s
84 -0.698069 3 N dxz 184 -0.700120 7 N s
78 0.687755 3 N dxz 25 0.596319 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.122043D+00
MO Center= -1.8D-01, 1.7D-01, -2.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.476127 7 N s 10 2.385048 1 C s
155 -1.752891 6 N s 215 1.685930 9 H s
65 1.170382 3 N px 82 -1.078184 3 N dxx
69 0.953154 3 N px 25 0.934653 1 C dxy
97 0.906363 4 C s 6 -0.879383 1 C s
Vector 195 Occ=0.000000D+00 E= 5.154458D+00
MO Center= 6.5D-01, 1.1D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.468874 3 N s 170 2.194407 6 N dxy
157 -1.954447 6 N py 155 -1.865345 6 N s
101 -1.757887 4 C s 126 -1.745252 5 O s
14 1.667153 1 C s 39 1.569837 2 O s
98 1.498130 4 C px 93 1.406113 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206164D+00
MO Center= -2.7D-01, 2.1D+00, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.443515 5 O pz 121 -1.166881 5 O pz
184 -0.892152 7 N s 129 -0.854320 5 O pz
68 -0.805978 3 N s 133 0.495149 5 O pz
155 0.477158 6 N s 104 -0.467907 4 C pz
171 0.466568 6 N dxz 6 0.428275 1 C s
Vector 197 Occ=0.000000D+00 E= 5.227853D+00
MO Center= 1.2D-01, 1.3D-01, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.544424 7 N s 68 1.963725 3 N s
126 1.967420 5 O s 12 -1.850617 1 C py
170 -1.829615 6 N dxy 185 -1.721298 7 N px
83 -1.656762 3 N dxy 199 -1.469291 7 N dxy
99 -1.429770 4 C py 6 -1.331732 1 C s
Vector 198 Occ=0.000000D+00 E= 5.275737D+00
MO Center= 7.1D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.816318 6 N s 184 -5.792080 7 N s
186 -2.373327 7 N py 39 1.957989 2 O s
12 1.929030 1 C py 159 -1.780965 6 N s
11 1.742789 1 C px 199 1.612160 7 N dxy
193 -1.327298 7 N dxy 97 -1.218873 4 C s
Vector 199 Occ=0.000000D+00 E= 5.295462D+00
MO Center= -4.8D-01, -3.5D-02, -5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.733459 6 N s 188 -3.496568 7 N s
101 -3.300503 4 C s 68 -3.226774 3 N s
155 -3.072582 6 N s 83 -2.892323 3 N dxy
14 2.837396 1 C s 99 -2.083283 4 C py
93 2.010374 4 C s 16 1.594203 1 C py
Vector 200 Occ=0.000000D+00 E= 5.327653D+00
MO Center= 6.0D-01, 2.0D-01, 9.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.461347 6 N s 184 -2.232119 7 N s
99 1.906358 4 C py 126 -1.436328 5 O s
156 -1.250543 6 N px 130 -1.038987 5 O s
186 -1.018601 7 N py 98 -0.984088 4 C px
170 -0.968739 6 N dxy 112 0.918413 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.391808D+00
MO Center= -3.1D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.140600 7 N s 10 -1.916896 1 C s
159 -1.593064 6 N s 14 -1.378225 1 C s
216 1.151113 9 H s 101 1.130767 4 C s
6 1.101763 1 C s 85 -1.102869 3 N dyy
98 1.076452 4 C px 123 1.076753 5 O px
Vector 202 Occ=0.000000D+00 E= 5.591239D+00
MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.592651 7 N s 155 -3.800497 6 N s
159 2.931278 6 N s 188 -2.639990 7 N s
25 2.626537 1 C dxy 180 -1.910739 7 N s
97 -1.768474 4 C s 101 -1.712476 4 C s
225 1.690054 10 H s 203 -1.474378 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.748519D+00
MO Center= 5.1D-02, 3.4D-01, -6.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.793450 7 N s 159 -2.620751 6 N s
215 2.482842 9 H s 72 2.454436 3 N s
112 -2.358639 4 C dxy 65 1.751317 3 N px
152 1.747733 6 N px 225 -1.746901 10 H s
69 1.504838 3 N px 68 -1.434324 3 N s
Vector 204 Occ=0.000000D+00 E= 5.791997D+00
MO Center= 3.1D-01, 2.9D-01, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.781303 4 C s 114 -1.620643 4 C dyy
156 1.452362 6 N px 126 1.414250 5 O s
159 -1.416922 6 N s 99 -1.281284 4 C py
170 1.253718 6 N dxy 153 -1.146199 6 N py
225 -1.128576 10 H s 98 1.113087 4 C px
Vector 205 Occ=0.000000D+00 E= 5.796934D+00
MO Center= -4.5D-01, -1.1D+00, 6.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.968328 3 N s 184 1.938681 7 N s
112 -1.871562 4 C dxy 69 1.708420 3 N px
12 -1.655946 1 C py 10 -1.573538 1 C s
97 -1.555755 4 C s 36 1.473426 2 O px
25 -1.392206 1 C dxy 72 1.389505 3 N s
Vector 206 Occ=0.000000D+00 E= 5.960850D+00
MO Center= -1.3D-01, -5.6D-01, 6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.595180 6 N s 27 -2.119488 1 C dyy
68 1.671733 3 N s 7 1.628548 1 C px
112 1.462716 4 C dxy 11 1.408406 1 C px
114 -1.410706 4 C dyy 184 -1.385390 7 N s
170 1.352038 6 N dxy 72 1.322650 3 N s
Vector 207 Occ=0.000000D+00 E= 5.987298D+00
MO Center= -7.6D-02, 3.3D-01, -2.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.760028 3 N s 215 -3.142023 9 H s
225 2.776173 10 H s 155 -2.371623 6 N s
82 2.096653 3 N dxx 170 -1.680677 6 N dxy
159 1.526103 6 N s 156 -1.511354 6 N px
221 -1.452153 9 H px 72 -1.295726 3 N s
Vector 208 Occ=0.000000D+00 E= 6.281459D+00
MO Center= -5.9D-01, -1.4D+00, 7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.512319 1 C dxy 37 -1.995685 2 O py
8 -1.569046 1 C py 27 1.410126 1 C dyy
54 -1.346530 2 O dxy 93 1.240086 4 C s
7 -1.228162 1 C px 101 -1.181130 4 C s
155 -1.180054 6 N s 33 1.131192 2 O py
Vector 209 Occ=0.000000D+00 E= 6.613290D+00
MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.521066 4 C dyy 95 2.875238 4 C py
124 2.383612 5 O py 93 2.078976 4 C s
25 -1.773784 1 C dxy 143 -1.704400 5 O dyy
155 -1.668317 6 N s 126 -1.625368 5 O s
112 -1.539467 4 C dxy 128 1.481202 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841974D+00
MO Center= -4.3D-01, 1.7D+00, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.694093 5 O dxz 142 -0.881526 5 O dxz
49 0.600379 2 O dxz 113 0.429506 4 C dxz
138 0.398055 5 O dyz 51 -0.369130 2 O dyz
55 -0.353610 2 O dxz 134 -0.260783 5 O dxx
139 0.231863 5 O dzz 57 0.220705 2 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863991D+00
MO Center= -8.3D-01, -1.5D+00, 4.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.570711 2 O dxz 55 -0.948503 2 O dxz
136 -0.725752 5 O dxz 51 -0.587742 2 O dyz
142 0.388634 5 O dxz 52 0.372073 2 O dzz
57 0.366711 2 O dyz 26 0.311221 1 C dxz
48 0.311900 2 O dxy 47 -0.302091 2 O dxx
Vector 212 Occ=0.000000D+00 E= 6.910265D+00
MO Center= -3.4D-01, 2.4D+00, -2.2D-01, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.412587 4 C dyy 126 -0.996347 5 O s
134 -0.922212 5 O dxx 95 0.885240 4 C py
112 -0.870034 4 C dxy 139 0.866572 5 O dzz
99 0.680016 4 C py 93 0.674934 4 C s
124 0.656200 5 O py 159 0.652252 6 N s
Vector 213 Occ=0.000000D+00 E= 6.931302D+00
MO Center= -9.1D-01, -2.1D+00, 8.5D-02, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.781226 2 O dyz 57 -1.203090 2 O dyz
49 0.787162 2 O dxz 28 -0.620697 1 C dyz
55 -0.521236 2 O dxz 26 -0.444746 1 C dxz
42 -0.343240 2 O pz 215 0.299407 9 H s
48 -0.236471 2 O dxy 84 0.236459 3 N dxz
Vector 214 Occ=0.000000D+00 E= 7.087934D+00
MO Center= -3.4D-01, 2.4D+00, -2.2D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.924654 5 O dyz 144 -1.429913 5 O dyz
115 -1.032835 4 C dyz 129 0.531079 5 O pz
136 -0.339769 5 O dxz 135 -0.335464 5 O dxy
171 0.266279 6 N dxz 141 0.256009 5 O dxy
142 0.254066 5 O dxz 84 -0.236783 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.180460D+00
MO Center= -9.0D-01, -2.0D+00, 8.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.530510 2 O s 40 1.875560 2 O px
27 -1.644890 1 C dyy 205 -1.594446 8 H s
184 1.413704 7 N s 47 -1.047758 2 O dxx
25 1.020029 1 C dxy 6 -1.014500 1 C s
159 -0.948777 6 N s 58 -0.923658 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.294228D+00
MO Center= -7.0D-01, -4.4D-01, -2.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.135427 2 O s 126 3.086806 5 O s
41 1.477845 2 O py 159 -1.463959 6 N s
128 -1.437217 5 O py 24 -1.364090 1 C dxx
114 -1.282574 4 C dyy 111 -1.258668 4 C dxx
6 -1.162932 1 C s 25 -1.124769 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308217D+00
MO Center= -3.3D-01, 2.4D+00, -2.2D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.645613 4 C dxy 135 -1.800330 5 O dxy
141 1.714140 5 O dxy 127 -0.991517 5 O px
184 -0.881454 7 N s 151 0.672348 6 N s
111 -0.638911 4 C dxx 159 0.633728 6 N s
64 -0.593602 3 N s 169 0.570652 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.360083D+00
MO Center= -6.0D-01, 2.4D-01, -7.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.956371 5 O s 39 5.442502 2 O s
99 2.791401 4 C py 114 2.673021 4 C dyy
128 2.542460 5 O py 12 2.522561 1 C py
184 -1.667532 7 N s 93 1.498119 4 C s
24 -1.450763 1 C dxx 6 -1.343289 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445430D+00
MO Center= -8.9D-01, -1.8D+00, 6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.159266 7 N s 126 2.883707 5 O s
159 -2.712646 6 N s 101 2.569002 4 C s
41 -2.464288 2 O py 54 -2.254044 2 O dxy
11 -2.228601 1 C px 14 -2.209382 1 C s
184 2.080605 7 N s 48 1.956200 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.781607D+00
MO Center= -2.8D-01, -7.8D-01, 5.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.173593 1 C s 6 5.570492 1 C s
97 3.513307 4 C s 18 -3.079819 1 C dxx
23 -3.080849 1 C dzz 21 -3.045252 1 C dyy
24 -2.957268 1 C dxx 27 -2.934848 1 C dyy
29 -2.892040 1 C dzz 93 1.766876 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874584D+00
MO Center= -1.3D-01, 1.1D+00, -9.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.052230 4 C s 93 5.454238 4 C s
159 -3.568598 6 N s 114 -3.204159 4 C dyy
188 3.095772 7 N s 108 -3.057640 4 C dyy
110 -3.017138 4 C dzz 105 -2.987937 4 C dxx
116 -2.843989 4 C dzz 111 -2.788933 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273096D+01
MO Center= 1.0D+00, -2.1D-01, 1.9D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.176224 7 N s 155 -5.947663 6 N s
188 -5.029226 7 N s 180 4.908407 7 N s
159 4.483606 6 N s 151 -3.855136 6 N s
14 2.725688 1 C s 197 -2.501134 7 N dzz
192 -2.487945 7 N dxx 195 -2.428439 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281299D+01
MO Center= -9.6D-01, 1.6D-01, -1.5D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.648834 3 N s 64 6.405027 3 N s
81 -3.266183 3 N dzz 79 -3.218999 3 N dyy
76 -3.190279 3 N dxx 82 -3.037166 3 N dxx
85 -2.945600 3 N dyy 87 -2.799188 3 N dzz
72 -2.011370 3 N s 60 -1.877868 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288088D+01
MO Center= 1.0D+00, 3.8D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.265408 6 N s 151 5.210142 6 N s
180 4.595815 7 N s 184 3.887064 7 N s
166 -2.541328 6 N dyy 168 -2.497814 6 N dzz
163 -2.457085 6 N dxx 172 -2.165353 6 N dyy
195 -2.126215 7 N dyy 169 -2.095074 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767194D+01
MO Center= -8.6D-01, -1.6D+00, 4.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.168203 2 O s 39 6.124976 2 O s
47 -3.110157 2 O dxx 50 -3.102088 2 O dyy
52 -3.116732 2 O dzz 122 2.839071 5 O s
56 -2.635516 2 O dyy 43 -2.601956 2 O s
53 -2.603169 2 O dxx 58 -2.613426 2 O dzz
Vector 226 Occ=0.000000D+00 E= 1.777532D+01
MO Center= -4.2D-01, 1.8D+00, -1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.954847 5 O s 122 6.929578 5 O s
39 -3.262489 2 O s 137 -3.123325 5 O dyy
134 -3.102274 5 O dxx 139 -3.109049 5 O dzz
99 -3.014448 4 C py 140 -2.771350 5 O dxx
145 -2.757866 5 O dzz 155 -2.694889 6 N s
Vector 227 Occ=0.000000D+00 E= 3.578829D+01
MO Center= -1.1D-01, 1.1D+00, -9.6D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.341021 4 C s 93 5.076872 4 C s
89 -4.492361 4 C s 159 -4.029804 6 N s
111 -3.345248 4 C dxx 116 -3.336283 4 C dzz
188 3.312015 7 N s 114 -3.257966 4 C dyy
110 -2.830536 4 C dzz 105 -2.739103 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587174D+01
MO Center= -2.8D-01, -8.6D-01, 6.3D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.743807 1 C s 6 5.242011 1 C s
2 -4.503957 1 C s 97 3.771309 4 C s
29 -3.311912 1 C dzz 27 -3.212660 1 C dyy
24 -3.133239 1 C dxx 23 -2.840665 1 C dzz
18 -2.724752 1 C dxx 21 -2.710045 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.023955D+01
MO Center= 7.2D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.908688 7 N s 180 4.261901 7 N s
188 -3.726699 7 N s 176 -3.544120 7 N s
68 3.244405 3 N s 155 3.124568 6 N s
151 2.600450 6 N s 201 -2.202530 7 N dyy
203 -2.140355 7 N dzz 175 2.109869 7 N s
Vector 230 Occ=0.000000D+00 E= 5.117649D+01
MO Center= 7.8D-01, 5.7D-02, 1.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.296472 6 N s 184 -6.935580 7 N s
188 5.288678 7 N s 159 -4.941542 6 N s
68 3.804938 3 N s 147 -3.262802 6 N s
151 3.191246 6 N s 180 -2.740776 7 N s
101 2.673713 4 C s 176 2.659827 7 N s
Vector 231 Occ=0.000000D+00 E= 5.132648D+01
MO Center= -4.4D-01, 2.7D-01, -8.0D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.134767 3 N s 155 -4.265831 6 N s
64 4.169485 3 N s 60 -3.879361 3 N s
159 3.845805 6 N s 82 -2.914824 3 N dxx
72 -2.851172 3 N s 85 -2.744890 3 N dyy
87 -2.554630 3 N dzz 151 -2.492898 6 N s
Vector 232 Occ=0.000000D+00 E= 6.706773D+01
MO Center= -5.8D-01, 6.2D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.729081 5 O s 122 3.986085 5 O s
39 3.593745 2 O s 118 -3.377822 5 O s
35 3.352323 2 O s 31 -2.728905 2 O s
117 2.113983 5 O s 140 -1.988730 5 O dxx
43 -1.978020 2 O s 145 -1.985586 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741706D+01
MO Center= -7.0D-01, -3.5D-01, -3.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.866278 2 O s 126 -5.856472 5 O s
35 3.983187 2 O s 31 -3.405703 2 O s
184 -3.066645 7 N s 122 -3.044633 5 O s
118 2.742198 5 O s 99 2.712247 4 C py
155 2.558587 6 N s 30 2.120174 2 O s
center of mass
--------------
x = -0.19834467 y = 0.11083122 z = 0.01094689
moments of inertia (a.u.)
------------------
796.262974413888 -70.915703507222 -27.977152656216
-70.915703507222 249.061108280516 60.553176563365
-27.977152656216 60.553176563365 1026.222089673431
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.050952 5.123359 5.123359 -10.297670
1 0 1 0 -1.293902 -2.728076 -2.728076 4.162250
1 0 0 1 0.138292 -0.313287 -0.313287 0.764866
2 2 0 0 -25.456683 -80.698763 -80.698763 135.940844
2 1 1 0 2.297966 -18.079713 -18.079713 38.457392
2 1 0 1 -0.044068 -7.503660 -7.503660 14.963253
2 0 2 0 -33.192782 -221.741285 -221.741285 410.289788
2 0 1 1 0.163694 15.857934 15.857934 -31.552175
2 0 0 2 -30.176280 -17.613086 -17.613086 5.049892
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.555306 -1.842159 0.135155 -0.000413 0.000627 0.001110
2 O -1.749239 -4.060645 0.172099 -0.000140 -0.000842 -0.000751
3 N -1.888209 0.317565 -0.294177 0.000987 -0.000441 -0.001377
4 C -0.191379 2.350626 -0.199928 -0.001523 -0.000068 -0.001551
5 O -0.641180 4.572586 -0.433805 0.000154 -0.000007 0.001077
6 N 2.045780 1.139037 0.258602 0.000898 0.000657 0.000592
7 N 1.820981 -1.469004 0.438056 0.000577 -0.000191 0.000384
8 H -0.524905 -5.351201 0.560862 -0.000396 0.000325 0.000236
9 H -3.775353 0.500026 -0.395472 -0.000195 0.000238 0.000724
10 H 3.756177 1.953912 0.264390 0.000051 -0.000298 -0.000444
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.87 |
----------------------------------------
| WALL | 0.01 | 14.89 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 18 -392.70899843 -2.9D-05 0.00073 0.00026 0.01163 0.04462 2000.0
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 1.33333 0.00070
2 Stretch 1 3 1.36209 -0.00010
3 Stretch 1 7 1.28294 0.00067
4 Stretch 2 8 0.96358 -0.00044
5 Stretch 3 4 1.40221 -0.00025
6 Stretch 3 9 1.00472 0.00018
7 Stretch 4 5 1.20603 -0.00015
8 Stretch 4 6 1.36801 0.00073
9 Stretch 6 7 1.38848 0.00021
10 Stretch 6 10 1.00258 -0.00008
11 Bend 1 2 8 107.97252 0.00004
12 Bend 1 3 4 107.83242 0.00037
13 Bend 1 3 9 127.17365 -0.00015
14 Bend 1 7 6 103.20395 -0.00026
15 Bend 2 1 3 119.72547 -0.00025
16 Bend 2 1 7 126.73658 0.00018
17 Bend 3 1 7 113.53158 0.00007
18 Bend 3 4 5 128.16977 0.00013
19 Bend 3 4 6 101.58838 0.00008
20 Bend 4 3 9 124.37767 -0.00026
21 Bend 4 6 7 113.81811 -0.00025
22 Bend 4 6 10 125.46538 0.00022
23 Bend 5 4 6 130.23490 -0.00021
24 Bend 7 6 10 120.30797 0.00004
25 Torsion 1 3 4 5 -178.36031 0.00031
26 Torsion 1 3 4 6 0.75132 0.00010
27 Torsion 1 7 6 4 -1.12270 0.00005
28 Torsion 1 7 6 10 -174.17915 0.00003
29 Torsion 2 1 3 4 179.26121 0.00001
30 Torsion 2 1 3 9 8.01924 0.00029
31 Torsion 2 1 7 6 -179.30405 -0.00008
32 Torsion 3 1 2 8 -177.89388 0.00010
33 Torsion 3 1 7 6 1.62514 0.00002
34 Torsion 3 4 6 7 0.20954 -0.00009
35 Torsion 3 4 6 10 172.84721 -0.00008
36 Torsion 4 3 1 7 -1.59626 -0.00009
37 Torsion 5 4 3 9 -6.81338 0.00005
38 Torsion 5 4 6 7 179.29466 -0.00030
39 Torsion 5 4 6 10 -8.06768 -0.00030
40 Torsion 6 4 3 9 172.29825 -0.00016
41 Torsion 7 1 2 8 3.08713 0.00021
42 Torsion 7 1 3 9 -172.83823 0.00019
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2001.3
Time prior to 1st pass: 2001.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7086592815 -6.95D+02 3.54D-04 2.21D-03 2008.0
d= 0,ls=0.0,diis 2 -392.7089869073 -3.28D-04 4.64D-05 6.03D-05 2015.0
d= 0,ls=0.0,diis 3 -392.7090008839 -1.40D-05 1.13D-05 1.55D-05 2021.9
d= 0,ls=0.0,diis 4 -392.7090022137 -1.33D-06 5.77D-06 4.24D-06 2028.9
d= 0,ls=0.0,diis 5 -392.7090026725 -4.59D-07 1.67D-06 3.08D-07 2035.8
Total DFT energy = -392.709002672458
One electron energy = -1134.591109240230
Coulomb energy = 488.962471627675
Exchange-Corr. energy = -49.823088839511
Nuclear repulsion energy = 302.742723779607
Numeric. integr. density = 51.999986155952
Total iterative time = 34.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970487D+01
MO Center= -9.2D-01, -2.1D+00, 1.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464394 2 O s
39 0.025295 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960251D+01
MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464457 5 O s
126 0.029917 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482352D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560328 6 N s 147 0.458883 6 N s
155 0.039533 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481949D+01
MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458892 3 N s
68 0.038024 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479190D+01
MO Center= 9.6D-01, -7.8D-01, 2.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.040963 7 N s 188 -0.029102 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069523D+01
MO Center= -3.0D-01, -9.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453220 1 C s
10 0.069677 1 C s 6 0.028103 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069095D+01
MO Center= -9.9D-02, 1.2D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566500 4 C s 89 0.453287 4 C s
97 0.068649 4 C s 93 0.026731 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260502D+00
MO Center= -4.7D-01, -1.4D+00, 9.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.405914 2 O s 39 0.250120 2 O s
6 0.212178 1 C s 64 0.152197 3 N s
180 0.142132 7 N s 31 -0.138510 2 O s
151 0.127644 6 N s 10 0.097682 1 C s
93 0.090836 4 C s 30 -0.089161 2 O s
Vector 9 Occ=2.000000D+00 E=-1.209567D+00
MO Center= -1.2D-01, 1.7D-01, -3.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.271407 2 O s 151 -0.229669 6 N s
122 -0.227731 5 O s 93 -0.211070 4 C s
39 0.197280 2 O s 126 -0.174054 5 O s
64 -0.164248 3 N s 180 -0.129772 7 N s
97 -0.095419 4 C s 31 -0.092709 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147849D+00
MO Center= -2.6D-02, 1.2D+00, -8.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.394852 5 O s 126 0.262964 5 O s
180 -0.199340 7 N s 151 -0.165963 6 N s
118 -0.135988 5 O s 35 0.126803 2 O s
95 0.113831 4 C py 93 0.113154 4 C s
91 0.096602 4 C py 6 -0.089706 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047273D+00
MO Center= -3.4D-01, 1.2D-01, -3.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419416 3 N s 151 -0.234982 6 N s
68 0.184206 3 N s 180 -0.173232 7 N s
60 -0.144141 3 N s 155 -0.123233 6 N s
184 -0.096417 7 N s 59 -0.092858 3 N s
147 0.082768 6 N s 6 0.074962 1 C s
Vector 12 Occ=2.000000D+00 E=-9.398920D-01
MO Center= 5.3D-01, 1.4D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301457 6 N s 180 -0.297848 7 N s
6 -0.216475 1 C s 122 -0.139236 5 O s
155 0.138877 6 N s 93 0.135815 4 C s
184 -0.119929 7 N s 35 0.113076 2 O s
147 -0.101236 6 N s 176 0.100491 7 N s
Vector 13 Occ=2.000000D+00 E=-7.753135D-01
MO Center= -2.0D-01, -3.8D-01, 3.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213765 4 C s 37 -0.178222 2 O py
66 0.153252 3 N py 152 -0.140833 6 N px
6 -0.135498 1 C s 7 0.129650 1 C px
33 -0.119978 2 O py 41 -0.117331 2 O py
225 -0.116847 10 H s 151 -0.114995 6 N s
Vector 14 Occ=2.000000D+00 E=-7.554926D-01
MO Center= -3.0D-01, -1.8D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.238680 1 C s 180 -0.167386 7 N s
65 0.155189 3 N px 93 0.151772 4 C s
37 0.143751 2 O py 215 -0.143558 9 H s
64 -0.139308 3 N s 152 -0.128475 6 N px
153 0.114324 6 N py 68 -0.113262 3 N s
Vector 15 Occ=2.000000D+00 E=-6.626760D-01
MO Center= -3.0D-01, -4.3D-01, 3.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197930 1 C py 66 -0.157993 3 N py
93 -0.149379 4 C s 182 0.146380 7 N py
153 -0.141758 6 N py 37 -0.129187 2 O py
4 0.128318 1 C py 65 0.128341 3 N px
126 0.122701 5 O s 215 -0.119896 9 H s
Vector 16 Occ=2.000000D+00 E=-6.349628D-01
MO Center= -1.2D-01, -6.4D-01, 7.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213274 2 O py 153 -0.163010 6 N py
66 0.146235 3 N py 33 0.143317 2 O py
41 0.142121 2 O py 205 -0.133119 8 H s
8 -0.124087 1 C py 94 -0.114458 4 C px
93 0.113006 4 C s 149 -0.106864 6 N py
Vector 17 Occ=2.000000D+00 E=-6.019737D-01
MO Center= -1.2D-02, 2.5D-01, -6.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.190880 6 N px 65 0.174618 3 N px
225 0.141090 10 H s 215 -0.132128 9 H s
94 -0.128563 4 C px 148 0.128359 6 N px
9 -0.124807 1 C pz 96 -0.119344 4 C pz
61 0.116459 3 N px 67 -0.101555 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.902533D-01
MO Center= -7.4D-02, 5.6D-02, 1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.147374 6 N px 94 -0.143472 4 C px
9 0.142674 1 C pz 67 0.139529 3 N pz
65 0.133831 3 N px 38 0.131152 2 O pz
154 0.121544 6 N pz 42 0.112422 2 O pz
71 0.110802 3 N pz 183 0.109884 7 N pz
Vector 19 Occ=2.000000D+00 E=-5.336653D-01
MO Center= -4.9D-01, 8.2D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.267563 5 O s 124 0.255415 5 O py
36 0.217295 2 O px 122 0.208987 5 O s
120 0.180911 5 O py 95 -0.176874 4 C py
40 0.169027 2 O px 128 0.162743 5 O py
32 0.148135 2 O px 93 -0.147721 4 C s
Vector 20 Occ=2.000000D+00 E=-5.122664D-01
MO Center= -4.2D-01, -4.6D-01, 2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.269093 2 O pz 42 0.237816 2 O pz
34 0.179572 2 O pz 96 -0.167336 4 C pz
125 -0.153302 5 O pz 154 -0.132732 6 N pz
36 -0.130987 2 O px 129 -0.128846 5 O pz
9 0.119894 1 C pz 158 -0.112605 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.108004D-01
MO Center= -4.4D-01, -3.3D-01, -1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.242073 2 O px 39 -0.194914 2 O s
40 0.187577 2 O px 124 -0.178580 5 O py
32 0.165175 2 O px 126 -0.145070 5 O s
38 0.130800 2 O pz 120 -0.126878 5 O py
7 -0.126239 1 C px 35 -0.124939 2 O s
Vector 22 Occ=2.000000D+00 E=-4.296638D-01
MO Center= 2.0D-01, 4.1D-01, 2.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.224230 5 O pz 183 -0.220822 7 N pz
129 0.189900 5 O pz 154 -0.183636 6 N pz
187 -0.181729 7 N pz 38 0.159229 2 O pz
158 -0.155170 6 N pz 121 0.150145 5 O pz
42 0.146221 2 O pz 179 -0.142951 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.258217D-01
MO Center= 7.8D-01, -3.0D-01, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.252599 7 N s 181 0.253639 7 N px
185 0.214754 7 N px 184 0.212740 7 N s
177 0.178068 7 N px 182 -0.173231 7 N py
186 -0.152721 7 N py 6 -0.141023 1 C s
123 0.134710 5 O px 151 -0.128913 6 N s
Vector 24 Occ=2.000000D+00 E=-3.941972D-01
MO Center= -5.2D-01, 9.7D-02, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324682 3 N pz 71 0.299928 3 N pz
63 0.208745 3 N pz 154 -0.173751 6 N pz
38 -0.172081 2 O pz 42 -0.161803 2 O pz
158 -0.160028 6 N pz 125 -0.131956 5 O pz
34 -0.115113 2 O pz 129 -0.114606 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.572843D-01
MO Center= -1.1D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362203 5 O px 127 0.329330 5 O px
119 0.245843 5 O px 184 -0.146910 7 N s
159 -0.144171 6 N s 112 0.142854 4 C dxy
66 0.128450 3 N py 182 0.108587 7 N py
153 -0.094458 6 N py 152 0.089989 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906546D-01
MO Center= 3.1D-01, 2.8D-01, 5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245212 6 N pz 154 0.236214 6 N pz
183 -0.228567 7 N pz 187 -0.225098 7 N pz
125 -0.213734 5 O pz 129 -0.198269 5 O pz
9 -0.164121 1 C pz 13 -0.155818 1 C pz
150 0.154298 6 N pz 179 -0.150578 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.170963D-02
MO Center= -6.8D-01, -2.3D+00, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.827099 4 C s 207 -1.717250 8 H s
188 1.515343 7 N s 16 -1.470903 1 C py
14 -1.413546 1 C s 72 1.232474 3 N s
217 -0.957943 9 H s 103 -0.603339 4 C py
73 -0.446820 3 N px 227 -0.443267 10 H s
Vector 28 Occ=0.000000D+00 E= 6.585170D-03
MO Center= 2.5D-01, -3.9D-01, 8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.589824 8 H s 227 -1.471135 10 H s
217 -1.338985 9 H s 16 1.065226 1 C py
188 0.995281 7 N s 160 0.685720 6 N px
161 0.517917 6 N py 226 -0.512142 10 H s
73 -0.492052 3 N px 130 0.455035 5 O s
Vector 29 Occ=0.000000D+00 E= 1.168530D-02
MO Center= 2.2D-01, 4.5D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.160186 9 H s 227 -2.164878 10 H s
188 1.940753 7 N s 14 -1.597122 1 C s
101 1.529232 4 C s 160 1.506282 6 N px
73 1.467542 3 N px 159 -1.449234 6 N s
16 -0.951619 1 C py 216 0.722913 9 H s
Vector 30 Occ=0.000000D+00 E= 4.143152D-02
MO Center= -2.7D-01, -3.9D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.599460 1 C pz 104 0.977151 4 C pz
73 0.961759 3 N px 160 0.723426 6 N px
75 -0.649769 3 N pz 72 0.607448 3 N s
216 0.548473 9 H s 10 -0.426994 1 C s
191 -0.420702 7 N pz 226 -0.416522 10 H s
Vector 31 Occ=0.000000D+00 E= 5.147073D-02
MO Center= -1.2D-01, -1.3D-02, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.331615 1 C s 101 4.984095 4 C s
72 -3.391895 3 N s 188 -3.117809 7 N s
97 1.894258 4 C s 10 1.815652 1 C s
217 -1.641818 9 H s 227 -1.588875 10 H s
159 -1.489480 6 N s 130 -1.401806 5 O s
Vector 32 Occ=0.000000D+00 E= 5.977961D-02
MO Center= -1.2D+00, 8.5D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.670019 4 C py 101 3.621106 4 C s
16 -2.973545 1 C py 159 -2.692562 6 N s
72 -2.352790 3 N s 15 -2.334602 1 C px
130 2.140921 5 O s 43 -2.090198 2 O s
207 -1.909459 8 H s 10 1.428631 1 C s
Vector 33 Occ=0.000000D+00 E= 6.226984D-02
MO Center= 4.0D-01, -3.5D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.982085 7 N s 15 -4.312894 1 C px
159 -2.776323 6 N s 72 -2.120862 3 N s
16 2.072264 1 C py 101 1.715885 4 C s
102 1.696398 4 C px 217 -1.606421 9 H s
130 -1.559104 5 O s 103 1.311248 4 C py
Vector 34 Occ=0.000000D+00 E= 7.021953D-02
MO Center= 2.0D-01, -4.0D-01, 1.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.259988 4 C s 72 -0.817057 3 N s
14 0.773956 1 C s 159 -0.679876 6 N s
13 -0.674507 1 C pz 191 0.542355 7 N pz
217 -0.389016 9 H s 97 0.370804 4 C s
187 0.368125 7 N pz 9 -0.323445 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.363170D-02
MO Center= -3.5D-01, 3.6D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.054851 1 C pz 104 -1.706165 4 C pz
160 -0.935621 6 N px 159 0.801524 6 N s
191 -0.745297 7 N pz 101 -0.559336 4 C s
226 0.496934 10 H s 73 -0.459901 3 N px
100 0.462103 4 C pz 188 -0.413260 7 N s
Vector 36 Occ=0.000000D+00 E= 9.119596D-02
MO Center= -2.7D-01, 9.4D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.866545 4 C pz 17 -1.015570 1 C pz
14 0.852452 1 C s 162 -0.780430 6 N pz
159 0.746091 6 N s 133 -0.663577 5 O pz
101 -0.617643 4 C s 188 -0.613806 7 N s
100 0.556074 4 C pz 103 0.554077 4 C py
Vector 37 Occ=0.000000D+00 E= 9.640519D-02
MO Center= 1.4D-02, -8.2D-01, 8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.084295 7 N s 72 6.737210 3 N s
14 5.074030 1 C s 16 -4.515420 1 C py
159 4.462520 6 N s 207 -3.725938 8 H s
101 -3.625249 4 C s 103 3.407002 4 C py
43 -3.074064 2 O s 102 2.939005 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089366D-01
MO Center= -1.6D-01, 9.3D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.473182 6 N s 14 8.381470 1 C s
101 -7.701026 4 C s 102 -6.447250 4 C px
72 -3.420967 3 N s 227 3.086886 10 H s
103 3.050646 4 C py 217 -3.048384 9 H s
188 -2.664435 7 N s 15 -2.370772 1 C px
Vector 39 Occ=0.000000D+00 E= 1.175288D-01
MO Center= 8.2D-02, -9.6D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.077880 4 C s 14 -17.295603 1 C s
188 11.886592 7 N s 16 -10.493961 1 C py
159 -8.515607 6 N s 103 -7.767242 4 C py
207 -3.168147 8 H s 74 -2.785391 3 N py
190 2.698593 7 N py 161 2.602652 6 N py
Vector 40 Occ=0.000000D+00 E= 1.365484D-01
MO Center= 1.8D-01, 1.6D-01, 1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.323897 3 N pz 14 1.235081 1 C s
97 1.113272 4 C s 162 0.985404 6 N pz
10 0.754207 1 C s 72 -0.600676 3 N s
191 0.552170 7 N pz 160 0.518146 6 N px
68 -0.452271 3 N s 227 -0.435934 10 H s
Vector 41 Occ=0.000000D+00 E= 1.389330D-01
MO Center= -2.5D+00, 1.6D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.073966 6 N s 14 9.420363 1 C s
16 7.597302 1 C py 101 -7.539322 4 C s
188 -6.451177 7 N s 73 -6.024808 3 N px
217 -4.925853 9 H s 72 -4.843359 3 N s
103 3.498000 4 C py 190 -3.024674 7 N py
Vector 42 Occ=0.000000D+00 E= 1.443634D-01
MO Center= 1.0D+00, 4.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.651077 7 N s 159 -6.887048 6 N s
14 6.844738 1 C s 161 5.246167 6 N py
101 -4.145598 4 C s 190 3.927977 7 N py
160 3.386668 6 N px 72 2.512363 3 N s
227 -2.370278 10 H s 74 1.861364 3 N py
Vector 43 Occ=0.000000D+00 E= 1.534030D-01
MO Center= 1.7D+00, 5.4D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.730274 7 N s 159 -6.343897 6 N s
160 -4.447274 6 N px 190 3.968452 7 N py
227 3.474782 10 H s 73 -3.429494 3 N px
101 -3.250575 4 C s 161 2.388425 6 N py
97 -1.852804 4 C s 216 -1.825586 9 H s
Vector 44 Occ=0.000000D+00 E= 1.726031D-01
MO Center= -3.9D-01, -1.2D+00, 9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.946610 4 C s 16 -12.252189 1 C py
14 -9.677660 1 C s 159 -6.600494 6 N s
10 5.287679 1 C s 103 -5.151447 4 C py
188 4.649371 7 N s 207 -4.025126 8 H s
190 3.677479 7 N py 160 -2.560283 6 N px
Vector 45 Occ=0.000000D+00 E= 1.856213D-01
MO Center= 3.7D-01, -5.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.364599 4 C s 101 -3.300087 4 C s
15 2.642911 1 C px 188 2.533577 7 N s
189 -2.388693 7 N px 103 2.218945 4 C py
160 2.103235 6 N px 190 2.051349 7 N py
72 1.997113 3 N s 43 1.940569 2 O s
Vector 46 Occ=0.000000D+00 E= 1.996047D-01
MO Center= -2.0D-01, 2.4D-01, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.390487 4 C s 72 -5.558795 3 N s
16 -4.770412 1 C py 159 -4.674341 6 N s
14 -4.059077 1 C s 97 3.716541 4 C s
103 -3.192986 4 C py 75 -1.713812 3 N pz
74 -1.678248 3 N py 73 -1.652768 3 N px
Vector 47 Occ=0.000000D+00 E= 2.010787D-01
MO Center= 1.5D-01, 1.1D-01, -9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.388740 4 C s 159 -6.063794 6 N s
16 -5.238266 1 C py 72 -4.790749 3 N s
14 -4.705275 1 C s 103 -3.793725 4 C py
97 3.426515 4 C s 162 1.941903 6 N pz
188 1.946539 7 N s 75 1.355932 3 N pz
Vector 48 Occ=0.000000D+00 E= 2.078435D-01
MO Center= 6.3D-01, -8.2D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.768717 7 N pz 101 2.323677 4 C s
162 -2.092169 6 N pz 14 -1.801771 1 C s
16 -1.623376 1 C py 17 -0.986962 1 C pz
75 0.905204 3 N pz 46 -0.688631 2 O pz
103 -0.649446 4 C py 189 -0.617010 7 N px
Vector 49 Occ=0.000000D+00 E= 2.178162D-01
MO Center= 1.4D-01, -1.0D+00, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.730472 1 C s 72 -9.051270 3 N s
16 5.802889 1 C py 10 4.149032 1 C s
188 -4.131794 7 N s 97 3.889919 4 C s
101 -2.967838 4 C s 206 2.938674 8 H s
159 -2.889619 6 N s 43 -1.920997 2 O s
Vector 50 Occ=0.000000D+00 E= 2.297016D-01
MO Center= -5.0D-01, 1.1D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.184267 1 C s 74 5.343088 3 N py
16 5.315651 1 C py 15 -3.800094 1 C px
102 3.533290 4 C px 101 -3.127607 4 C s
190 -2.997381 7 N py 160 2.789647 6 N px
159 -2.471782 6 N s 161 -2.309928 6 N py
Vector 51 Occ=0.000000D+00 E= 2.425909D-01
MO Center= -1.8D-01, -4.4D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.181175 6 N s 101 -11.152647 4 C s
14 8.447744 1 C s 72 -8.032930 3 N s
16 7.061060 1 C py 190 -6.140767 7 N py
188 -4.710958 7 N s 74 4.197501 3 N py
15 -3.800227 1 C px 43 -3.518350 2 O s
Vector 52 Occ=0.000000D+00 E= 2.483362D-01
MO Center= -2.4D-01, -9.4D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.593452 1 C s 101 -8.376981 4 C s
16 8.178205 1 C py 72 -5.788859 3 N s
10 5.724842 1 C s 161 5.620431 6 N py
188 5.188872 7 N s 73 -3.004275 3 N px
159 -2.714586 6 N s 97 2.508799 4 C s
Vector 53 Occ=0.000000D+00 E= 2.503523D-01
MO Center= -5.0D-01, -1.2D+00, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.893038 6 N s 188 -3.645327 7 N s
161 -2.860516 6 N py 17 2.702314 1 C pz
46 -1.869749 2 O pz 14 -1.826758 1 C s
191 -1.509416 7 N pz 15 -1.457564 1 C px
190 -1.454722 7 N py 75 -1.251223 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.706195D-01
MO Center= -4.7D-02, 2.4D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.889932 1 C s 159 6.349152 6 N s
188 -6.112831 7 N s 73 -4.631621 3 N px
216 -4.170344 9 H s 226 -3.741059 10 H s
10 3.686230 1 C s 74 3.605139 3 N py
101 -2.772264 4 C s 97 2.372125 4 C s
Vector 55 Occ=0.000000D+00 E= 2.823910D-01
MO Center= -3.7D-02, 2.6D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.763214 7 N s 14 10.353225 1 C s
101 -8.991230 4 C s 226 4.494388 10 H s
74 4.205630 3 N py 160 -4.137114 6 N px
73 4.067428 3 N px 43 -3.977003 2 O s
216 3.804170 9 H s 161 -3.509023 6 N py
Vector 56 Occ=0.000000D+00 E= 2.930877D-01
MO Center= -1.9D-02, -1.5D-02, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.034818 7 N s 72 -11.973850 3 N s
161 8.901418 6 N py 159 -8.623019 6 N s
216 6.394987 9 H s 73 5.740323 3 N px
101 -4.912068 4 C s 190 4.919352 7 N py
102 -4.689859 4 C px 14 4.221412 1 C s
Vector 57 Occ=0.000000D+00 E= 3.036263D-01
MO Center= -5.8D-01, -4.3D-01, 1.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.028516 6 N s 188 -5.999886 7 N s
72 5.368137 3 N s 101 -4.409708 4 C s
160 -3.677559 6 N px 16 -2.738904 1 C py
45 -2.575928 2 O py 189 2.296910 7 N px
206 -2.241610 8 H s 130 -2.200777 5 O s
Vector 58 Occ=0.000000D+00 E= 3.178755D-01
MO Center= 1.8D-01, 4.3D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.941219 7 N s 159 -15.393904 6 N s
190 8.687756 7 N py 101 -7.212944 4 C s
14 5.879831 1 C s 206 4.136299 8 H s
103 3.920224 4 C py 161 3.720803 6 N py
160 -3.436967 6 N px 97 -3.402891 4 C s
Vector 59 Occ=0.000000D+00 E= 3.205232D-01
MO Center= -3.5D-01, 1.7D+00, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.803386 7 N s 159 -4.303359 6 N s
104 -3.100655 4 C pz 133 2.520623 5 O pz
17 2.285257 1 C pz 190 1.846446 7 N py
46 -1.326959 2 O pz 191 -1.275714 7 N pz
162 1.188869 6 N pz 161 0.973875 6 N py
Vector 60 Occ=0.000000D+00 E= 3.315805D-01
MO Center= -1.2D-01, 3.4D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.201731 4 C s 14 13.070956 1 C s
72 9.791287 3 N s 188 -9.120363 7 N s
73 8.574087 3 N px 103 5.800335 4 C py
160 5.640232 6 N px 97 -4.377658 4 C s
216 4.267740 9 H s 226 -4.194376 10 H s
Vector 61 Occ=0.000000D+00 E= 3.386789D-01
MO Center= -9.7D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.398108 6 N s 188 -21.403713 7 N s
14 8.172484 1 C s 101 -8.085051 4 C s
190 -7.452249 7 N py 161 -6.658766 6 N py
103 4.433600 4 C py 160 4.304831 6 N px
102 -4.229859 4 C px 226 -3.911363 10 H s
Vector 62 Occ=0.000000D+00 E= 3.451604D-01
MO Center= 2.2D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.859884 6 N s 188 -26.478111 7 N s
14 18.510918 1 C s 101 -18.416520 4 C s
103 9.196561 4 C py 16 8.252494 1 C py
161 -7.434260 6 N py 190 -7.419241 7 N py
160 -7.064453 6 N px 97 -5.434592 4 C s
Vector 63 Occ=0.000000D+00 E= 3.637553D-01
MO Center= 8.4D-02, 3.8D-01, 1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.985288 6 N s 188 -22.730663 7 N s
101 -20.091157 4 C s 14 17.761990 1 C s
16 15.114559 1 C py 72 -11.254901 3 N s
190 -10.484864 7 N py 161 -8.609094 6 N py
103 7.606042 4 C py 130 6.862728 5 O s
Vector 64 Occ=0.000000D+00 E= 3.757995D-01
MO Center= -3.3D-01, -1.0D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.818754 7 N s 43 12.286537 2 O s
101 -7.777981 4 C s 159 6.579274 6 N s
97 -5.694718 4 C s 160 -5.387850 6 N px
16 4.963040 1 C py 74 3.976499 3 N py
189 3.281153 7 N px 226 3.181558 10 H s
Vector 65 Occ=0.000000D+00 E= 3.853780D-01
MO Center= -1.3D-01, -5.3D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.264250 4 C s 16 -10.503809 1 C py
159 -9.957946 6 N s 188 9.671271 7 N s
14 -7.944056 1 C s 190 6.595682 7 N py
43 -6.398807 2 O s 103 -5.931057 4 C py
160 -5.879999 6 N px 10 5.251165 1 C s
Vector 66 Occ=0.000000D+00 E= 4.032479D-01
MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.026740 5 O s 188 -10.045125 7 N s
74 -6.441269 3 N py 161 -5.147849 6 N py
159 4.861388 6 N s 97 -4.387097 4 C s
132 -4.255498 5 O py 101 -3.169836 4 C s
190 -3.131165 7 N py 45 -2.993452 2 O py
Vector 67 Occ=0.000000D+00 E= 4.747353D-01
MO Center= -5.2D-01, -5.8D-02, -1.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.337370 6 N s 101 -7.314125 4 C s
216 -6.071154 9 H s 16 4.907274 1 C py
73 -4.589829 3 N px 188 -4.184379 7 N s
130 3.980104 5 O s 14 3.718105 1 C s
12 3.313571 1 C py 226 -3.204717 10 H s
Vector 68 Occ=0.000000D+00 E= 5.039076D-01
MO Center= 3.8D-02, 4.2D-01, -3.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.218913 6 N s 188 -12.951635 7 N s
97 -11.770316 4 C s 101 -10.251880 4 C s
14 7.860881 1 C s 10 7.288149 1 C s
190 -5.440503 7 N py 130 4.633899 5 O s
161 -3.948991 6 N py 74 3.870074 3 N py
Vector 69 Occ=0.000000D+00 E= 5.206292D-01
MO Center= -2.0D-01, -6.1D-01, 6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.737697 6 N s 10 5.343373 1 C s
97 -4.771461 4 C s 188 -4.164697 7 N s
206 -3.453971 8 H s 16 -2.982145 1 C py
130 2.556028 5 O s 101 2.355904 4 C s
190 -2.330572 7 N py 14 -2.179224 1 C s
Vector 70 Occ=0.000000D+00 E= 5.471618D-01
MO Center= -1.7D-01, -2.7D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.544877 7 N s 10 5.406310 1 C s
159 3.193785 6 N s 72 2.945142 3 N s
43 -2.527462 2 O s 160 1.960845 6 N px
97 -1.785795 4 C s 190 -1.635804 7 N py
6 -1.614370 1 C s 13 1.529470 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.588358D-01
MO Center= -7.3D-03, -5.6D-01, -3.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.076056 1 C s 97 13.572559 4 C s
72 -6.241903 3 N s 101 6.096230 4 C s
14 5.900855 1 C s 6 -4.938799 1 C s
73 -4.760794 3 N px 184 -4.315313 7 N s
43 -4.052234 2 O s 188 -3.942650 7 N s
Vector 72 Occ=0.000000D+00 E= 5.789601D-01
MO Center= -3.0D-01, -1.3D+00, 3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.903311 3 N s 10 11.373336 1 C s
14 9.048390 1 C s 68 -5.686203 3 N s
16 5.447600 1 C py 206 5.469419 8 H s
74 4.658598 3 N py 12 4.339786 1 C py
97 3.896958 4 C s 216 3.584422 9 H s
Vector 73 Occ=0.000000D+00 E= 6.005934D-01
MO Center= -2.5D-01, 7.4D-02, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.579106 1 C s 188 -4.359374 7 N s
14 3.756686 1 C s 72 -3.363303 3 N s
159 3.117616 6 N s 97 -2.647626 4 C s
101 -2.312213 4 C s 68 -2.166014 3 N s
16 2.143897 1 C py 190 -1.876110 7 N py
Vector 74 Occ=0.000000D+00 E= 6.079669D-01
MO Center= 5.4D-01, -6.1D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.726515 3 N s 188 8.493002 7 N s
68 6.821535 3 N s 14 -6.363888 1 C s
99 5.482892 4 C py 16 -5.392336 1 C py
130 -4.949601 5 O s 190 4.851523 7 N py
226 -4.479839 10 H s 159 -4.420950 6 N s
Vector 75 Occ=0.000000D+00 E= 6.273339D-01
MO Center= -1.4D-01, -5.9D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.596912 4 C s 10 -4.010706 1 C s
188 4.013995 7 N s 159 -3.866929 6 N s
160 2.632900 6 N px 43 1.681434 2 O s
226 -1.591792 10 H s 101 1.445257 4 C s
93 -1.429605 4 C s 155 -1.426012 6 N s
Vector 76 Occ=0.000000D+00 E= 6.319815D-01
MO Center= -6.2D-02, -3.7D-01, 7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.804912 4 C s 159 -9.313991 6 N s
188 8.414277 7 N s 10 -7.674502 1 C s
99 -5.801262 4 C py 43 5.522812 2 O s
155 -4.757383 6 N s 160 4.721741 6 N px
68 -4.563419 3 N s 72 -4.442224 3 N s
Vector 77 Occ=0.000000D+00 E= 6.562831D-01
MO Center= -2.7D-01, 7.4D-01, -8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.922013 6 N s 216 7.276043 9 H s
73 5.842046 3 N px 72 -5.744463 3 N s
226 -5.408695 10 H s 102 -5.206872 4 C px
97 -4.894657 4 C s 101 -4.874269 4 C s
161 4.119143 6 N py 10 -4.026459 1 C s
Vector 78 Occ=0.000000D+00 E= 6.639980D-01
MO Center= 4.6D-02, -2.3D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.170766 4 C s 72 -6.191368 3 N s
11 -6.078783 1 C px 184 4.923121 7 N s
188 3.105188 7 N s 93 -2.923523 4 C s
43 -2.888633 2 O s 39 -2.599082 2 O s
189 -2.583558 7 N px 160 2.364565 6 N px
Vector 79 Occ=0.000000D+00 E= 6.936829D-01
MO Center= -1.3D-01, -4.0D-01, 2.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.098900 6 N s 72 2.979993 3 N s
98 2.019189 4 C px 102 1.800228 4 C px
226 1.368883 10 H s 161 -1.334432 6 N py
100 -1.169033 4 C pz 74 1.089592 3 N py
216 -1.041021 9 H s 162 0.951401 6 N pz
Vector 80 Occ=0.000000D+00 E= 7.220407D-01
MO Center= -5.6D-01, 5.3D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.636459 3 N s 155 -5.156493 6 N s
101 -4.618419 4 C s 12 -4.114579 1 C py
73 4.057134 3 N px 98 3.659220 4 C px
69 3.592613 3 N px 159 -3.226171 6 N s
10 -3.193777 1 C s 184 -3.182688 7 N s
Vector 81 Occ=0.000000D+00 E= 7.245099D-01
MO Center= 1.2D-01, 3.4D-01, 6.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.670257 4 C s 12 2.331658 1 C py
14 -2.112246 1 C s 155 1.869042 6 N s
73 -1.784529 3 N px 159 1.760660 6 N s
216 -1.696628 9 H s 43 1.649066 2 O s
190 -1.563399 7 N py 160 1.473145 6 N px
Vector 82 Occ=0.000000D+00 E= 7.320417D-01
MO Center= -1.7D-02, -3.3D-01, 3.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.351421 1 C s 101 -10.273224 4 C s
99 -7.387473 4 C py 130 5.501086 5 O s
72 -4.895401 3 N s 184 4.773218 7 N s
16 4.387507 1 C py 126 3.221415 5 O s
161 2.645815 6 N py 68 -2.561179 3 N s
Vector 83 Occ=0.000000D+00 E= 7.350958D-01
MO Center= -2.2D-01, 1.1D+00, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.667859 4 C s 101 6.530076 4 C s
130 -5.988611 5 O s 98 -5.205476 4 C px
10 5.084324 1 C s 160 -3.978251 6 N px
99 3.678642 4 C py 72 -3.485225 3 N s
226 3.312798 10 H s 16 -3.143067 1 C py
Vector 84 Occ=0.000000D+00 E= 7.715758D-01
MO Center= 1.9D-01, 5.1D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.188305 6 N s 155 -4.440584 6 N s
101 -4.030406 4 C s 160 -2.785593 6 N px
68 -2.531102 3 N s 188 2.433168 7 N s
11 -2.136314 1 C px 72 -1.812473 3 N s
151 1.649936 6 N s 73 -1.599078 3 N px
Vector 85 Occ=0.000000D+00 E= 7.752683D-01
MO Center= 4.1D-01, 2.0D-01, -9.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.028899 6 N s 155 -5.776595 6 N s
101 -4.370150 4 C s 68 -3.358933 3 N s
72 -3.322118 3 N s 73 -2.913621 3 N px
160 -2.823986 6 N px 11 -2.646343 1 C px
151 1.998065 6 N s 216 -1.980011 9 H s
Vector 86 Occ=0.000000D+00 E= 8.205951D-01
MO Center= 5.9D-01, 1.2D-01, 8.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.004100 4 C s 188 9.600147 7 N s
159 -8.591759 6 N s 68 -7.152803 3 N s
10 6.435758 1 C s 43 -5.861738 2 O s
160 4.948678 6 N px 161 4.879248 6 N py
226 -4.743366 10 H s 156 3.483113 6 N px
Vector 87 Occ=0.000000D+00 E= 8.297788D-01
MO Center= -9.2D-02, 1.7D-02, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.971662 3 N s 72 -6.856200 3 N s
184 -4.397617 7 N s 160 -4.367239 6 N px
155 -3.868716 6 N s 159 3.579536 6 N s
73 -3.560187 3 N px 97 -3.268166 4 C s
226 3.146354 10 H s 101 -2.814786 4 C s
Vector 88 Occ=0.000000D+00 E= 8.356131D-01
MO Center= 7.9D-03, 2.9D-02, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.086832 3 N s 68 7.594056 3 N s
184 -6.605876 7 N s 73 -4.976463 3 N px
10 4.763967 1 C s 188 4.690895 7 N s
155 -4.666025 6 N s 160 -3.202183 6 N px
216 -3.075829 9 H s 97 2.588481 4 C s
Vector 89 Occ=0.000000D+00 E= 8.433571D-01
MO Center= 7.6D-01, -5.0D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.096571 7 N s 159 17.278848 6 N s
10 10.352884 1 C s 14 8.791986 1 C s
101 -7.331345 4 C s 68 -4.100725 3 N s
160 -3.986505 6 N px 99 3.630292 4 C py
155 -3.419835 6 N s 130 -3.381248 5 O s
Vector 90 Occ=0.000000D+00 E= 8.578444D-01
MO Center= 6.5D-01, -1.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.881197 6 N s 188 -8.399153 7 N s
101 -4.314091 4 C s 14 3.597506 1 C s
155 -3.468693 6 N s 97 -3.243195 4 C s
160 -2.693977 6 N px 161 -2.414614 6 N py
68 2.158600 3 N s 43 1.585041 2 O s
Vector 91 Occ=0.000000D+00 E= 8.604209D-01
MO Center= -5.4D-01, -6.3D-01, 9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.784473 7 N s 159 -10.328984 6 N s
68 -9.569411 3 N s 101 9.377407 4 C s
14 -8.450889 1 C s 184 -7.011459 7 N s
10 6.417492 1 C s 16 -4.641827 1 C py
12 4.576817 1 C py 190 3.960165 7 N py
Vector 92 Occ=0.000000D+00 E= 8.691736D-01
MO Center= -2.7D-01, -9.1D-01, 7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.706534 7 N s 101 1.247733 4 C s
73 -1.225549 3 N px 159 -1.143376 6 N s
11 -1.112536 1 C px 26 1.090831 1 C dxz
226 1.045972 10 H s 160 -0.993319 6 N px
14 -0.871662 1 C s 190 0.831619 7 N py
Vector 93 Occ=0.000000D+00 E= 9.223913D-01
MO Center= 1.7D-01, -4.9D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.824369 6 N s 159 -10.240036 6 N s
101 8.874636 4 C s 16 -7.486667 1 C py
43 -7.388634 2 O s 14 -7.189394 1 C s
188 5.921777 7 N s 97 -5.792683 4 C s
184 -5.368708 7 N s 72 4.808722 3 N s
Vector 94 Occ=0.000000D+00 E= 9.468125D-01
MO Center= -1.6D-01, -1.3D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.036473 7 N s 10 -8.424229 1 C s
155 -6.254814 6 N s 11 -6.015937 1 C px
68 5.827074 3 N s 12 -4.703433 1 C py
43 -4.211471 2 O s 188 -3.883077 7 N s
185 -3.799304 7 N px 98 3.508922 4 C px
Vector 95 Occ=0.000000D+00 E= 9.584099D-01
MO Center= 4.4D-02, -1.8D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.847770 7 N s 188 -4.025190 7 N s
155 -3.860345 6 N s 43 -3.701886 2 O s
11 -3.435576 1 C px 12 -2.989327 1 C py
130 2.771770 5 O s 10 -2.591946 1 C s
97 -2.566911 4 C s 159 2.446341 6 N s
Vector 96 Occ=0.000000D+00 E= 9.707148D-01
MO Center= 6.8D-01, -1.6D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.817765 6 N s 188 -17.769297 7 N s
155 -10.341255 6 N s 10 7.770046 1 C s
99 -7.449511 4 C py 14 7.291878 1 C s
101 -6.839415 4 C s 190 -6.724464 7 N py
130 6.303885 5 O s 68 -5.946334 3 N s
Vector 97 Occ=0.000000D+00 E= 1.009192D+00
MO Center= -3.2D-01, -7.0D-01, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.635660 7 N s 10 7.032626 1 C s
69 -5.522230 3 N px 97 5.127399 4 C s
68 -4.049832 3 N s 99 -3.933600 4 C py
39 -3.431328 2 O s 11 3.368820 1 C px
155 -3.113310 6 N s 159 -2.937237 6 N s
Vector 98 Occ=0.000000D+00 E= 1.030551D+00
MO Center= -5.5D-02, 1.5D-01, 3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.870901 3 N s 97 -1.539412 4 C s
28 -1.284454 1 C dyz 156 -1.258379 6 N px
71 1.248794 3 N pz 159 1.057006 6 N s
99 1.037237 4 C py 158 0.962163 6 N pz
10 -0.888996 1 C s 39 0.840523 2 O s
Vector 99 Occ=0.000000D+00 E= 1.063576D+00
MO Center= 2.5D-02, 1.8D-01, 1.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.461843 2 O s 101 -5.259006 4 C s
126 -4.702165 5 O s 99 4.612054 4 C py
97 -4.442277 4 C s 39 -4.264458 2 O s
16 3.424494 1 C py 93 3.182452 4 C s
14 3.072553 1 C s 155 3.069654 6 N s
Vector 100 Occ=0.000000D+00 E= 1.071961D+00
MO Center= -1.1D-01, 4.4D-01, 2.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.744263 5 O s 43 5.634282 2 O s
99 -5.283909 4 C py 188 -3.667058 7 N s
126 2.937810 5 O s 128 -2.894528 5 O py
160 2.586518 6 N px 12 2.541548 1 C py
16 2.325282 1 C py 69 -2.315230 3 N px
Vector 101 Occ=0.000000D+00 E= 1.089949D+00
MO Center= -3.8D-01, 7.7D-02, -8.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.720955 7 N s 97 4.198265 4 C s
188 4.191325 7 N s 159 -4.163228 6 N s
68 -3.760706 3 N s 99 -3.569929 4 C py
11 -3.415684 1 C px 101 3.306714 4 C s
156 3.297486 6 N px 155 -2.463730 6 N s
Vector 102 Occ=0.000000D+00 E= 1.100997D+00
MO Center= -7.2D-01, -8.0D-01, -8.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.470524 7 N s 101 7.109979 4 C s
159 -6.506105 6 N s 184 5.902080 7 N s
43 -5.495650 2 O s 14 -5.256216 1 C s
16 -5.042117 1 C py 11 -4.358991 1 C px
68 -3.498127 3 N s 156 3.340516 6 N px
Vector 103 Occ=0.000000D+00 E= 1.114295D+00
MO Center= -4.6D-01, -3.2D-01, -4.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.053313 7 N s 10 -7.099092 1 C s
101 -5.041588 4 C s 69 4.550071 3 N px
97 4.243056 4 C s 14 4.184808 1 C s
16 3.531239 1 C py 185 -2.772621 7 N px
188 -2.707006 7 N s 103 2.669998 4 C py
Vector 104 Occ=0.000000D+00 E= 1.152093D+00
MO Center= -7.5D-01, -1.3D+00, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.867853 2 O pz 71 1.377254 3 N pz
17 1.256623 1 C pz 46 -1.181476 2 O pz
188 0.990359 7 N s 115 0.979609 4 C dyz
100 -0.840210 4 C pz 39 0.811850 2 O s
26 0.722165 1 C dxz 10 -0.710317 1 C s
Vector 105 Occ=0.000000D+00 E= 1.181442D+00
MO Center= -4.6D-01, 7.2D-01, -7.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.234965 2 O s 184 -6.687389 7 N s
11 4.658763 1 C px 126 4.141932 5 O s
130 -3.720302 5 O s 12 3.395836 1 C py
155 2.256843 6 N s 14 2.195377 1 C s
72 2.028904 3 N s 226 -2.022819 10 H s
Vector 106 Occ=0.000000D+00 E= 1.198765D+00
MO Center= -3.5D-01, -7.9D-02, -6.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.113640 4 C s 68 -12.450078 3 N s
155 -8.434528 6 N s 184 7.345544 7 N s
11 -6.259509 1 C px 72 -5.308131 3 N s
99 -5.216109 4 C py 69 -4.745142 3 N px
156 4.327308 6 N px 12 3.315168 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216095D+00
MO Center= -3.4D-02, 7.6D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.692367 1 C s 184 -4.516276 7 N s
157 -2.704336 6 N py 99 2.156773 4 C py
155 1.976126 6 N s 6 -1.959631 1 C s
188 -1.939397 7 N s 29 -1.710381 1 C dzz
97 -1.678908 4 C s 74 1.501071 3 N py
Vector 108 Occ=0.000000D+00 E= 1.224916D+00
MO Center= -2.1D-01, 1.3D+00, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.882192 1 C s 68 -4.096656 3 N s
97 3.618869 4 C s 14 2.025273 1 C s
72 -1.919241 3 N s 12 1.894408 1 C py
157 -1.796918 6 N py 156 1.607027 6 N px
188 -1.577522 7 N s 129 -1.545798 5 O pz
Vector 109 Occ=0.000000D+00 E= 1.246634D+00
MO Center= 1.1D-01, 1.2D+00, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.840675 7 N s 10 3.619784 1 C s
14 2.901640 1 C s 68 -2.802151 3 N s
184 2.672521 7 N s 159 2.614149 6 N s
126 2.518454 5 O s 101 -2.483401 4 C s
157 2.439510 6 N py 39 -2.262648 2 O s
Vector 110 Occ=0.000000D+00 E= 1.258581D+00
MO Center= -2.9D-02, 7.6D-01, -6.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.893248 1 C s 97 2.939122 4 C s
72 -2.775785 3 N s 101 2.670411 4 C s
157 -2.179763 6 N py 126 -1.994564 5 O s
155 -1.847761 6 N s 127 -1.761256 5 O px
12 1.660782 1 C py 6 -1.608637 1 C s
Vector 111 Occ=0.000000D+00 E= 1.304530D+00
MO Center= -6.2D-01, -6.3D-02, -9.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.943820 2 O s 97 8.942726 4 C s
159 -8.915925 6 N s 126 -8.842424 5 O s
188 7.548102 7 N s 12 7.047098 1 C py
10 -5.829053 1 C s 184 -5.803704 7 N s
11 5.583312 1 C px 68 -5.347688 3 N s
Vector 112 Occ=0.000000D+00 E= 1.331271D+00
MO Center= -1.2D-01, -1.7D-01, 2.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.533598 4 C s 10 -10.377501 1 C s
12 -10.166162 1 C py 39 -7.944758 2 O s
159 -6.619819 6 N s 188 6.388829 7 N s
68 6.193453 3 N s 70 -5.200981 3 N py
72 3.916935 3 N s 93 -3.622661 4 C s
Vector 113 Occ=0.000000D+00 E= 1.350096D+00
MO Center= 2.2D-01, 1.1D-01, 8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.630709 7 N s 10 8.260433 1 C s
157 6.637874 6 N py 159 5.858171 6 N s
126 5.215807 5 O s 99 -5.118008 4 C py
155 -4.163428 6 N s 188 -3.417623 7 N s
186 3.240178 7 N py 98 -3.175812 4 C px
Vector 114 Occ=0.000000D+00 E= 1.373066D+00
MO Center= 3.2D-01, 1.1D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.737354 7 N s 97 -4.113884 4 C s
157 3.920329 6 N py 98 -3.653262 4 C px
12 -3.494565 1 C py 159 3.308082 6 N s
69 2.272059 3 N px 70 -2.235741 3 N py
39 -2.111492 2 O s 186 1.937108 7 N py
Vector 115 Occ=0.000000D+00 E= 1.415576D+00
MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.322030 1 C s 39 6.581615 2 O s
97 5.049726 4 C s 6 -4.559385 1 C s
11 4.135091 1 C px 184 -3.888467 7 N s
101 3.643772 4 C s 27 -3.614040 1 C dyy
24 -3.165359 1 C dxx 29 -2.939991 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.427424D+00
MO Center= -4.7D-01, -1.3D-01, -9.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.778197 1 C s 99 5.473239 4 C py
126 -4.751242 5 O s 97 4.570594 4 C s
68 4.135916 3 N s 101 3.418460 4 C s
130 -3.362615 5 O s 43 -3.231921 2 O s
216 -3.000096 9 H s 6 -2.860341 1 C s
Vector 117 Occ=0.000000D+00 E= 1.436677D+00
MO Center= -1.4D-01, 6.2D-01, -2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.264873 4 C py 97 7.102709 4 C s
126 -7.034685 5 O s 10 6.307253 1 C s
155 5.769199 6 N s 130 -4.630237 5 O s
69 4.449742 3 N px 184 -4.280463 7 N s
216 4.136789 9 H s 226 -3.960005 10 H s
Vector 118 Occ=0.000000D+00 E= 1.455512D+00
MO Center= -3.1D-01, 2.9D-01, 2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.120169 1 C s 99 6.833197 4 C py
68 5.385017 3 N s 126 -5.235775 5 O s
72 3.094788 3 N s 130 -2.919776 5 O s
216 -2.560737 9 H s 6 -2.341703 1 C s
226 2.323765 10 H s 156 -2.224698 6 N px
Vector 119 Occ=0.000000D+00 E= 1.508170D+00
MO Center= -3.3D-01, 1.3D-01, -4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.668329 5 O s 155 -8.927000 6 N s
99 -8.677477 4 C py 184 8.060971 7 N s
159 -6.908374 6 N s 98 4.095125 4 C px
156 3.499944 6 N px 11 -2.952764 1 C px
130 2.815081 5 O s 128 -2.800097 5 O py
Vector 120 Occ=0.000000D+00 E= 1.525879D+00
MO Center= 1.0D-01, 1.2D-01, 7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.888781 4 C s 93 -4.310897 4 C s
72 -4.125662 3 N s 156 -4.047556 6 N px
101 4.023677 4 C s 114 -3.573767 4 C dyy
10 3.394551 1 C s 111 -3.312277 4 C dxx
98 -3.256737 4 C px 157 3.137972 6 N py
Vector 121 Occ=0.000000D+00 E= 1.559478D+00
MO Center= -1.5D-01, 5.3D-01, 2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.293243 6 N s 126 7.035554 5 O s
101 5.678065 4 C s 70 5.645040 3 N py
188 5.216303 7 N s 97 4.796186 4 C s
93 -4.719002 4 C s 11 -4.535276 1 C px
39 -4.204912 2 O s 111 -3.887157 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.577875D+00
MO Center= -3.5D-01, 1.1D-01, 9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.954487 4 C s 159 -5.345213 6 N s
101 4.737064 4 C s 126 4.684228 5 O s
188 4.594384 7 N s 14 -4.367900 1 C s
70 4.257332 3 N py 93 -3.509617 4 C s
98 3.245877 4 C px 99 -3.256005 4 C py
Vector 123 Occ=0.000000D+00 E= 1.581006D+00
MO Center= -1.5D-01, -2.1D-01, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.959392 4 C s 10 11.843054 1 C s
68 -11.802318 3 N s 72 -9.723505 3 N s
99 -8.966839 4 C py 69 -7.321114 3 N px
155 -5.786544 6 N s 156 5.232981 6 N px
14 5.042133 1 C s 126 4.449512 5 O s
Vector 124 Occ=0.000000D+00 E= 1.585137D+00
MO Center= 2.9D-01, -2.4D-01, 4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.458871 4 C s 68 -3.313681 3 N s
99 -3.325993 4 C py 155 -2.907550 6 N s
156 2.329589 6 N px 69 -2.273145 3 N px
72 -1.976854 3 N s 226 -1.668891 10 H s
200 -1.607220 7 N dxz 160 1.555445 6 N px
Vector 125 Occ=0.000000D+00 E= 1.605024D+00
MO Center= 1.2D-01, 4.0D-01, -5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.166869 4 C s 99 -7.538653 4 C py
155 -7.003792 6 N s 156 6.958802 6 N px
126 6.008606 5 O s 188 5.151005 7 N s
159 -4.871973 6 N s 160 4.861274 6 N px
10 -4.748091 1 C s 225 -4.655508 10 H s
Vector 126 Occ=0.000000D+00 E= 1.644340D+00
MO Center= 6.2D-02, 1.9D-02, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.985491 3 N s 155 -5.979986 6 N s
184 -5.808259 7 N s 69 5.039602 3 N px
11 3.854238 1 C px 126 -3.794539 5 O s
156 3.603586 6 N px 101 -3.172914 4 C s
188 -3.145600 7 N s 215 3.146232 9 H s
Vector 127 Occ=0.000000D+00 E= 1.719984D+00
MO Center= 6.1D-01, 1.1D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.549137 7 N dyz 97 -1.494959 4 C s
99 1.500496 4 C py 155 1.493056 6 N s
173 1.484205 6 N dyz 184 -1.478930 7 N s
68 1.404528 3 N s 126 -1.402786 5 O s
171 1.356373 6 N dxz 187 1.282596 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.744654D+00
MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.153301 3 N s 12 -6.404847 1 C py
69 5.452251 3 N px 10 -4.140223 1 C s
39 -4.132401 2 O s 184 4.030654 7 N s
72 3.545771 3 N s 156 -3.322416 6 N px
155 3.083901 6 N s 215 2.842521 9 H s
Vector 129 Occ=0.000000D+00 E= 1.827779D+00
MO Center= 1.6D-01, 2.7D-01, 2.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.481680 3 N s 97 -8.055767 4 C s
10 -5.151791 1 C s 159 4.524035 6 N s
70 -3.276111 3 N py 155 3.141751 6 N s
98 -3.048418 4 C px 184 2.918122 7 N s
188 -2.618339 7 N s 69 2.591446 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849187D+00
MO Center= -5.0D-01, -2.4D-01, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.253224 4 C s 113 -1.202749 4 C dxz
55 1.182645 2 O dxz 155 -1.130990 6 N s
142 1.076993 5 O dxz 184 0.967016 7 N s
68 -0.955999 3 N s 26 -0.785236 1 C dxz
57 -0.734502 2 O dyz 71 -0.684599 3 N pz
Vector 131 Occ=0.000000D+00 E= 1.883148D+00
MO Center= 1.0D-02, 3.5D-02, 3.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.460131 7 N s 10 -9.445266 1 C s
68 6.015907 3 N s 14 -5.813833 1 C s
69 5.087946 3 N px 11 -4.958777 1 C px
101 4.941686 4 C s 185 -4.039807 7 N px
12 -3.970217 1 C py 72 3.887099 3 N s
Vector 132 Occ=0.000000D+00 E= 1.935895D+00
MO Center= 3.1D-01, -4.9D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.028028 7 N s 155 -8.342878 6 N s
186 5.884721 7 N py 157 5.166229 6 N py
97 4.428623 4 C s 99 -4.336427 4 C py
10 -4.269618 1 C s 68 -4.198694 3 N s
180 -3.597859 7 N s 188 -3.528989 7 N s
Vector 133 Occ=0.000000D+00 E= 1.956383D+00
MO Center= -1.3D-01, 1.3D-01, 2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.137114 3 N s 155 4.461986 6 N s
184 2.908896 7 N s 87 -2.788997 3 N dzz
12 -2.732854 1 C py 72 -2.630291 3 N s
215 -2.253860 9 H s 97 -2.237497 4 C s
64 -2.188266 3 N s 27 -2.025169 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.011468D+00
MO Center= 2.2D-01, -3.1D-02, 5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.267816 7 N s 155 10.654630 6 N s
11 5.594456 1 C px 185 4.718983 7 N px
68 4.000475 3 N s 98 -3.083741 4 C px
156 -3.056310 6 N px 97 -2.394461 4 C s
10 2.207888 1 C s 24 2.191518 1 C dxx
Vector 135 Occ=0.000000D+00 E= 2.022643D+00
MO Center= -1.5D-01, -7.3D-02, 6.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.560959 6 N s 155 3.396068 6 N s
68 -2.875642 3 N s 188 2.389124 7 N s
113 -1.549863 4 C dxz 26 1.504901 1 C dxz
72 1.422970 3 N s 101 1.385275 4 C s
86 -1.361690 3 N dyz 186 -1.318574 7 N py
Vector 136 Occ=0.000000D+00 E= 2.030387D+00
MO Center= 3.9D-01, 1.4D-01, 7.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.920953 6 N s 159 -13.017300 6 N s
188 7.613906 7 N s 68 -6.483053 3 N s
101 5.565069 4 C s 72 4.609243 3 N s
14 -4.089469 1 C s 184 -4.049733 7 N s
225 -3.890623 10 H s 161 3.583476 6 N py
Vector 137 Occ=0.000000D+00 E= 2.050777D+00
MO Center= -4.9D-01, -1.0D+00, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.681825 6 N s 159 -3.247450 6 N s
28 2.301156 1 C dyz 188 1.767293 7 N s
184 1.698695 7 N s 57 1.675543 2 O dyz
160 1.509280 6 N px 73 1.456133 3 N px
84 -1.341853 3 N dxz 26 1.301014 1 C dxz
Vector 138 Occ=0.000000D+00 E= 2.111888D+00
MO Center= 1.7D-01, -4.0D-01, 7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.870088 3 N s 10 -4.946265 1 C s
99 3.613172 4 C py 157 -3.293128 6 N py
186 -2.953031 7 N py 184 2.909590 7 N s
159 -2.866163 6 N s 185 -2.695578 7 N px
201 -2.699828 7 N dyy 155 2.488084 6 N s
Vector 139 Occ=0.000000D+00 E= 2.145071D+00
MO Center= -9.7D-03, 5.9D-02, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.673410 9 H s 72 5.699482 3 N s
159 5.516539 6 N s 39 -5.293772 2 O s
188 -5.315273 7 N s 225 4.689069 10 H s
114 4.599850 4 C dyy 126 -3.874802 5 O s
82 -3.788524 3 N dxx 184 3.686200 7 N s
Vector 140 Occ=0.000000D+00 E= 2.174389D+00
MO Center= -2.1D-01, -5.0D-01, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.669733 2 O s 184 5.401927 7 N s
205 -4.436713 8 H s 114 4.342651 4 C dyy
68 3.389148 3 N s 225 3.351692 10 H s
40 3.191550 2 O px 27 -3.051932 1 C dyy
25 -2.807939 1 C dxy 155 -2.627486 6 N s
Vector 141 Occ=0.000000D+00 E= 2.210402D+00
MO Center= 2.1D-01, -7.6D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.672782 7 N s 188 -8.206476 7 N s
155 -6.524407 6 N s 159 4.296920 6 N s
25 3.938666 1 C dxy 68 -3.880791 3 N s
180 -3.635167 7 N s 14 3.524094 1 C s
203 -2.996306 7 N dzz 198 -2.907831 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.228704D+00
MO Center= -1.5D-01, 1.5D+00, -7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.026621 4 C dyz 144 2.036846 5 O dyz
184 -1.709904 7 N s 155 1.683321 6 N s
159 -1.392636 6 N s 129 -1.296405 5 O pz
225 -1.056818 10 H s 12 0.985308 1 C py
171 -0.900656 6 N dxz 188 0.863831 7 N s
Vector 143 Occ=0.000000D+00 E= 2.244045D+00
MO Center= 3.4D-01, -1.8D-01, 9.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.681808 7 N s 184 -5.165965 7 N s
215 3.131761 9 H s 14 -3.077180 1 C s
130 -2.601499 5 O s 12 -2.542771 1 C py
43 -2.534483 2 O s 225 2.451035 10 H s
159 -2.406116 6 N s 198 2.203089 7 N dxx
Vector 144 Occ=0.000000D+00 E= 2.380614D+00
MO Center= 9.9D-02, 4.8D-01, -3.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.075167 6 N s 225 -4.828512 10 H s
215 4.534292 9 H s 188 -4.307140 7 N s
72 -4.147310 3 N s 155 -4.015243 6 N s
112 3.778584 4 C dxy 169 3.769639 6 N dxx
82 -3.634909 3 N dxx 151 3.277574 6 N s
Vector 145 Occ=0.000000D+00 E= 2.395508D+00
MO Center= -4.1D-01, -9.8D-01, 4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.571039 8 H s 159 5.398232 6 N s
155 -5.163983 6 N s 39 -4.876626 2 O s
188 -4.092247 7 N s 215 -3.146185 9 H s
68 -3.126635 3 N s 70 2.827612 3 N py
69 -2.615937 3 N px 10 2.569143 1 C s
Vector 146 Occ=0.000000D+00 E= 2.544241D+00
MO Center= -2.4D-01, -1.0D+00, 9.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.626470 2 O s 12 4.042193 1 C py
225 -3.759590 10 H s 41 3.417014 2 O py
156 2.624889 6 N px 11 2.553471 1 C px
27 -2.492187 1 C dyy 157 2.475244 6 N py
6 -2.441297 1 C s 40 2.365111 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596215D+00
MO Center= -4.3D-01, -1.2D+00, 8.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.187360 2 O s 25 -4.125332 1 C dxy
12 3.101808 1 C py 184 2.233259 7 N s
14 2.178713 1 C s 205 -2.173491 8 H s
41 2.098907 2 O py 24 -1.949588 1 C dxx
68 -1.811546 3 N s 6 -1.706556 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668305D+00
MO Center= 4.4D-02, 1.3D+00, -7.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.113184 4 C dxy 159 -3.763920 6 N s
188 3.002778 7 N s 25 2.962891 1 C dxy
126 2.690917 5 O s 14 -2.320154 1 C s
101 2.269063 4 C s 155 2.274691 6 N s
39 -1.980917 2 O s 172 -1.860719 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714888D+00
MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.022964 5 O s 99 -7.424586 4 C py
128 -6.223865 5 O py 39 -6.139852 2 O s
184 4.931872 7 N s 93 -4.621483 4 C s
12 -4.574507 1 C py 155 -4.520334 6 N s
114 -4.117099 4 C dyy 97 -3.442784 4 C s
Vector 150 Occ=0.000000D+00 E= 2.806515D+00
MO Center= -6.3D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.514647 4 C s 68 -4.532550 3 N s
14 -4.357263 1 C s 16 -4.182638 1 C py
43 -3.459651 2 O s 39 3.385174 2 O s
188 2.846613 7 N s 10 2.816711 1 C s
72 2.463008 3 N s 126 2.467711 5 O s
Vector 151 Occ=0.000000D+00 E= 2.888652D+00
MO Center= -2.6D-01, -6.5D-01, 5.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.721635 1 C pz 5 -1.211912 1 C pz
160 -0.884725 6 N px 73 -0.858258 3 N px
226 0.717451 10 H s 216 -0.668288 9 H s
96 0.664743 4 C pz 13 -0.661395 1 C pz
10 0.637052 1 C s 69 -0.548943 3 N px
Vector 152 Occ=0.000000D+00 E= 2.913187D+00
MO Center= -1.7D-01, 8.4D-01, -7.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.743355 4 C pz 92 -1.188118 4 C pz
100 -0.833961 4 C pz 9 -0.699171 1 C pz
160 -0.667704 6 N px 144 0.616426 5 O dyz
73 -0.558891 3 N px 226 0.494818 10 H s
5 0.471573 1 C pz 216 -0.445229 9 H s
Vector 153 Occ=0.000000D+00 E= 3.070815D+00
MO Center= 4.7D-03, 5.2D-01, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.654252 3 N px 184 4.653034 7 N s
215 4.583003 9 H s 225 -4.507826 10 H s
159 -4.025223 6 N s 156 3.850821 6 N px
188 2.563460 7 N s 72 2.333785 3 N s
11 -2.299130 1 C px 101 2.201955 4 C s
Vector 154 Occ=0.000000D+00 E= 3.195896D+00
MO Center= -5.8D-01, 5.2D-01, -9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.259178 5 O s 39 5.362976 2 O s
43 -3.289141 2 O s 143 -2.155697 5 O dyy
99 -2.101414 4 C py 140 -2.021930 5 O dxx
145 -2.007404 5 O dzz 130 -1.855357 5 O s
184 -1.822118 7 N s 56 -1.713881 2 O dyy
Vector 155 Occ=0.000000D+00 E= 3.227195D+00
MO Center= -5.2D-01, -9.2D-02, -3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.641663 5 O s 39 -6.408294 2 O s
12 -3.161365 1 C py 159 2.669336 6 N s
188 -2.181606 7 N s 114 -2.129571 4 C dyy
69 2.097799 3 N px 72 2.011044 3 N s
53 1.863507 2 O dxx 93 -1.849495 4 C s
Vector 156 Occ=0.000000D+00 E= 3.246051D+00
MO Center= -2.5D-01, 4.7D-02, -2.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.258821 5 O s 99 -2.639392 4 C py
39 -2.624613 2 O s 69 -2.382089 3 N px
72 -2.334950 3 N s 155 -2.141435 6 N s
184 2.020228 7 N s 68 -1.785028 3 N s
114 1.764571 4 C dyy 14 1.615092 1 C s
Vector 157 Occ=0.000000D+00 E= 3.276651D+00
MO Center= -1.7D-01, 1.2D-01, 4.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.430030 5 O s 184 5.454418 7 N s
39 -4.942920 2 O s 99 -4.775804 4 C py
155 -4.181188 6 N s 72 -3.440887 3 N s
68 -3.236576 3 N s 69 -3.136277 3 N px
157 2.712050 6 N py 156 2.679388 6 N px
Vector 158 Occ=0.000000D+00 E= 3.286669D+00
MO Center= -2.4D-01, 9.7D-02, -2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.414610 3 N px 22 -1.260531 1 C dyz
215 1.261370 9 H s 126 1.032895 5 O s
107 -1.007950 4 C dxz 28 0.879504 1 C dyz
184 0.763396 7 N s 225 -0.741121 10 H s
156 0.694437 6 N px 113 0.614567 4 C dxz
Vector 159 Occ=0.000000D+00 E= 3.334884D+00
MO Center= -1.9D-01, 4.3D-01, -3.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.275719 7 N s 39 -1.985035 2 O s
155 -1.683290 6 N s 11 -1.469882 1 C px
99 -1.431477 4 C py 126 1.362535 5 O s
107 1.327077 4 C dxz 157 1.222673 6 N py
10 -1.141825 1 C s 113 -1.141761 4 C dxz
Vector 160 Occ=0.000000D+00 E= 3.399329D+00
MO Center= -2.8D-01, 4.6D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.376698 4 C s 68 -3.764663 3 N s
155 -3.218725 6 N s 99 -3.094503 4 C py
184 2.888840 7 N s 10 -2.294845 1 C s
11 -1.961071 1 C px 159 -1.490541 6 N s
130 1.455833 5 O s 95 1.433528 4 C py
Vector 161 Occ=0.000000D+00 E= 3.442248D+00
MO Center= -1.7D-01, 5.0D-01, -3.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.489370 4 C dyz 115 -1.289250 4 C dyz
184 1.262568 7 N s 10 -1.114543 1 C s
126 1.017874 5 O s 28 -0.948744 1 C dyz
22 0.942550 1 C dyz 99 -0.840483 4 C py
26 -0.793148 1 C dxz 11 -0.614501 1 C px
Vector 162 Occ=0.000000D+00 E= 3.446230D+00
MO Center= -1.2D-01, -1.1D-01, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.489559 7 N s 10 -4.070176 1 C s
126 3.501481 5 O s 155 -3.107082 6 N s
159 2.044702 6 N s 11 -1.955622 1 C px
39 -1.942063 2 O s 99 -1.795554 4 C py
101 -1.680957 4 C s 12 -1.599819 1 C py
Vector 163 Occ=0.000000D+00 E= 3.464509D+00
MO Center= -2.6D-01, 2.5D-01, -3.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.621333 6 N s 97 -3.236394 4 C s
156 -2.498600 6 N px 10 -2.016511 1 C s
112 1.690243 4 C dxy 98 -1.678792 4 C px
225 1.679385 10 H s 39 -1.510050 2 O s
25 1.479411 1 C dxy 99 1.427354 4 C py
Vector 164 Occ=0.000000D+00 E= 3.530435D+00
MO Center= -2.2D-01, 4.8D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.909004 3 N s 97 -2.792029 4 C s
112 -2.522253 4 C dxy 69 2.351860 3 N px
94 2.120546 4 C px 98 2.070470 4 C px
99 2.061187 4 C py 70 1.744730 3 N py
27 -1.601516 1 C dyy 72 1.444283 3 N s
Vector 165 Occ=0.000000D+00 E= 3.570459D+00
MO Center= 7.3D-03, 1.9D-01, 1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.920049 3 N s 155 3.746381 6 N s
69 3.256390 3 N px 10 -3.065410 1 C s
215 2.866936 9 H s 68 2.629560 3 N s
126 -2.624785 5 O s 99 2.282962 4 C py
112 -2.167182 4 C dxy 225 -1.973335 10 H s
Vector 166 Occ=0.000000D+00 E= 3.617080D+00
MO Center= -1.5D-01, -3.4D-01, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.229861 1 C s 97 -3.274645 4 C s
70 2.921649 3 N py 99 2.101195 4 C py
215 1.943416 9 H s 184 1.742260 7 N s
7 -1.645155 1 C px 69 1.489189 3 N px
12 1.480589 1 C py 29 -1.328328 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.666106D+00
MO Center= 8.4D-02, -1.4D-01, 6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.251224 2 O s 184 -5.103080 7 N s
159 4.248639 6 N s 126 -3.830513 5 O s
188 -3.641268 7 N s 10 3.448321 1 C s
155 3.463672 6 N s 25 -3.314918 1 C dxy
12 3.249288 1 C py 185 2.367875 7 N px
Vector 168 Occ=0.000000D+00 E= 3.675561D+00
MO Center= 7.5D-02, 9.0D-02, 2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.379848 1 C s 184 -3.355463 7 N s
188 -2.790989 7 N s 159 2.645847 6 N s
126 -2.280479 5 O s 39 2.243813 2 O s
155 2.145264 6 N s 12 1.884374 1 C py
99 1.465127 4 C py 185 1.443120 7 N px
Vector 169 Occ=0.000000D+00 E= 3.697725D+00
MO Center= -3.2D-01, 1.5D-02, -3.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.371462 2 O s 10 -2.503189 1 C s
8 2.051685 1 C py 126 1.970349 5 O s
25 -1.782926 1 C dxy 95 -1.605889 4 C py
68 -1.579932 3 N s 215 1.561405 9 H s
97 -1.451599 4 C s 85 -1.297443 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.755870D+00
MO Center= -2.9D-01, -2.7D+00, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.203144 8 H pz 213 -0.706901 8 H pz
26 0.573035 1 C dxz 69 -0.405355 3 N px
184 -0.385713 7 N s 215 -0.346938 9 H s
46 0.322350 2 O pz 17 -0.320540 1 C pz
28 -0.312566 1 C dyz 191 0.307822 7 N pz
Vector 171 Occ=0.000000D+00 E= 3.791181D+00
MO Center= -1.5D-01, 3.6D-01, -2.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.040228 6 N s 97 1.983601 4 C s
159 -1.440040 6 N s 99 -1.424039 4 C py
156 1.327806 6 N px 126 1.286899 5 O s
184 1.197625 7 N s 25 1.072766 1 C dxy
68 -0.906613 3 N s 39 -0.798842 2 O s
Vector 172 Occ=0.000000D+00 E= 3.835399D+00
MO Center= -2.9D-01, 4.0D-02, -1.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.611436 3 N s 99 4.562041 4 C py
97 -4.454421 4 C s 69 4.061725 3 N px
126 -4.014854 5 O s 155 3.975756 6 N s
10 -3.593270 1 C s 72 3.403320 3 N s
156 -2.333907 6 N px 12 -2.279061 1 C py
Vector 173 Occ=0.000000D+00 E= 3.926187D+00
MO Center= 3.4D-01, 3.6D-01, 2.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.419488 7 N s 97 2.807306 4 C s
39 -2.790971 2 O s 12 -2.243739 1 C py
10 -2.210874 1 C s 188 2.005207 7 N s
111 -1.814241 4 C dxx 68 1.678306 3 N s
93 -1.632661 4 C s 112 -1.620673 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.963354D+00
MO Center= 9.8D-01, -2.1D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.228814 4 C s 99 -1.652689 4 C py
155 -1.502989 6 N s 126 1.248649 5 O s
156 1.204179 6 N px 183 -1.099567 7 N pz
72 -1.030099 3 N s 157 1.014213 6 N py
68 -0.993120 3 N s 69 -0.959679 3 N px
Vector 175 Occ=0.000000D+00 E= 4.033213D+00
MO Center= -3.5D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.343549 3 N s 184 -3.133656 7 N s
155 2.846793 6 N s 99 2.138295 4 C py
11 1.996425 1 C px 70 -1.958039 3 N py
12 -1.878637 1 C py 188 -1.795328 7 N s
69 1.629285 3 N px 97 -1.478118 4 C s
Vector 176 Occ=0.000000D+00 E= 4.051398D+00
MO Center= -4.0D-01, 1.7D-01, -2.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.811949 3 N s 39 -1.689138 2 O s
25 1.679541 1 C dxy 216 1.486145 9 H s
73 1.402774 3 N px 12 -1.259568 1 C py
69 1.190397 3 N px 71 1.089159 3 N pz
226 -1.023452 10 H s 97 -0.836720 4 C s
Vector 177 Occ=0.000000D+00 E= 4.071285D+00
MO Center= -4.3D-01, -1.4D-01, -1.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.311300 1 C dxy 10 1.989809 1 C s
68 -1.891147 3 N s 97 1.736014 4 C s
155 -1.467092 6 N s 99 -1.313506 4 C py
39 -1.300329 2 O s 226 -1.304642 10 H s
72 -1.266793 3 N s 156 1.222993 6 N px
Vector 178 Occ=0.000000D+00 E= 4.099899D+00
MO Center= 7.9D-01, 1.5D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.545610 3 N s 155 -1.517481 6 N s
12 1.423244 1 C py 156 1.399723 6 N px
98 1.355931 4 C px 39 1.323033 2 O s
99 -1.275854 4 C py 158 1.258428 6 N pz
126 1.161359 5 O s 97 1.070272 4 C s
Vector 179 Occ=0.000000D+00 E= 4.125883D+00
MO Center= 2.8D-01, 1.1D-01, 3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.326878 7 N s 157 2.668924 6 N py
39 -2.128218 2 O s 12 -1.846534 1 C py
98 -1.761287 4 C px 70 -1.394663 3 N py
186 1.368151 7 N py 188 1.263185 7 N s
25 1.228434 1 C dxy 82 -1.196723 3 N dxx
Vector 180 Occ=0.000000D+00 E= 4.171685D+00
MO Center= -4.2D-01, -9.1D-01, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.966393 3 N s 99 3.906738 4 C py
155 3.462036 6 N s 184 -3.439410 7 N s
159 3.318037 6 N s 126 -3.207886 5 O s
97 -3.007224 4 C s 188 -2.585031 7 N s
72 2.145681 3 N s 11 1.901162 1 C px
Vector 181 Occ=0.000000D+00 E= 4.220240D+00
MO Center= 4.3D-01, 1.6D-01, 7.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.823549 6 N s 68 3.298148 3 N s
184 2.141796 7 N s 93 -2.077092 4 C s
114 -2.014721 4 C dyy 69 1.906854 3 N px
111 -1.912910 4 C dxx 156 -1.901013 6 N px
101 1.876406 4 C s 159 -1.825262 6 N s
Vector 182 Occ=0.000000D+00 E= 4.312874D+00
MO Center= -6.7D-02, -4.7D-01, 7.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.880142 3 N s 97 -3.414989 4 C s
69 2.614518 3 N px 70 -2.560227 3 N py
11 2.507795 1 C px 39 2.381229 2 O s
155 2.129912 6 N s 10 -2.053668 1 C s
72 1.982392 3 N s 98 -1.868508 4 C px
Vector 183 Occ=0.000000D+00 E= 4.322717D+00
MO Center= -3.4D-01, 2.5D-01, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.809524 4 C s 68 -4.239480 3 N s
114 3.179581 4 C dyy 156 3.144496 6 N px
69 -3.097200 3 N px 155 -2.831476 6 N s
99 -2.803930 4 C py 184 -2.055498 7 N s
11 1.735100 1 C px 39 1.543744 2 O s
Vector 184 Occ=0.000000D+00 E= 4.868865D+00
MO Center= 1.1D-01, -5.3D-02, 4.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.301788 3 N dyz 184 -0.917870 7 N s
167 0.903369 6 N dyz 86 -0.891877 3 N dyz
196 0.817641 7 N dyz 173 -0.780438 6 N dyz
194 0.720621 7 N dxz 202 -0.685132 7 N dyz
11 0.600310 1 C px 200 -0.569101 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.906730D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.164762 6 N dxz 184 -1.093216 7 N s
194 1.015287 7 N dxz 167 -1.008985 6 N dyz
171 -0.877430 6 N dxz 155 -0.793910 6 N s
200 -0.754036 7 N dxz 173 0.691361 6 N dyz
69 -0.617670 3 N px 98 0.603518 4 C px
Vector 186 Occ=0.000000D+00 E= 4.913745D+00
MO Center= 6.3D-01, -5.7D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.565445 7 N s 6 -3.109412 1 C s
24 -2.510684 1 C dxx 27 -2.008823 1 C dyy
185 -1.937295 7 N px 68 -1.858520 3 N s
181 -1.862723 7 N px 7 -1.653294 1 C px
198 1.657380 7 N dxx 10 1.574644 1 C s
Vector 187 Occ=0.000000D+00 E= 4.951189D+00
MO Center= 6.3D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.572979 7 N dyz 202 -1.213627 7 N dyz
10 -0.958384 1 C s 194 -0.776922 7 N dxz
80 -0.645251 3 N dyz 86 0.643698 3 N dyz
28 0.533789 1 C dyz 200 0.532811 7 N dxz
68 0.478567 3 N s 6 0.473399 1 C s
Vector 188 Occ=0.000000D+00 E= 4.974131D+00
MO Center= 1.3D-01, 9.5D-02, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.157970 4 C s 10 2.897400 1 C s
155 2.583410 6 N s 184 -2.328156 7 N s
93 1.501801 4 C s 66 -1.324333 3 N py
95 -1.220579 4 C py 157 -1.175095 6 N py
83 -1.146554 3 N dxy 186 -1.116509 7 N py
Vector 189 Occ=0.000000D+00 E= 5.001856D+00
MO Center= 1.7D-01, 3.0D-01, 3.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.581292 1 C s 167 1.163449 6 N dyz
97 -1.148683 4 C s 80 -1.000092 3 N dyz
173 -0.967244 6 N dyz 86 0.822151 3 N dyz
84 0.689330 3 N dxz 225 -0.692537 10 H s
78 -0.678516 3 N dxz 155 0.662990 6 N s
Vector 190 Occ=0.000000D+00 E= 5.031786D+00
MO Center= -7.3D-01, -7.5D-02, -8.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.528772 3 N dxz 84 -1.408821 3 N dxz
184 -1.217094 7 N s 68 -1.164413 3 N s
10 1.137779 1 C s 69 -0.941709 3 N px
80 -0.681450 3 N dyz 86 0.598404 3 N dyz
215 -0.563895 9 H s 28 0.537689 1 C dyz
Vector 191 Occ=0.000000D+00 E= 5.073028D+00
MO Center= 5.9D-01, 3.2D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.367440 6 N dxz 68 -1.272342 3 N s
171 -1.278558 6 N dxz 10 1.233622 1 C s
200 0.997002 7 N dxz 194 -0.982118 7 N dxz
184 -0.935908 7 N s 155 -0.689799 6 N s
26 0.664052 1 C dxz 97 0.647097 4 C s
Vector 192 Occ=0.000000D+00 E= 5.091319D+00
MO Center= 1.4D-01, 3.2D-01, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.111110 3 N s 184 3.690677 7 N s
97 -2.530033 4 C s 188 -2.427874 7 N s
157 2.262201 6 N py 159 2.252532 6 N s
10 -2.167188 1 C s 186 1.859197 7 N py
126 1.522031 5 O s 155 -1.527013 6 N s
Vector 193 Occ=0.000000D+00 E= 5.108681D+00
MO Center= -6.9D-01, -1.3D+00, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.265829 2 O pz 155 -1.073553 6 N s
34 -1.026971 2 O pz 42 -0.817252 2 O pz
10 0.798009 1 C s 188 -0.713845 7 N s
84 -0.696839 3 N dxz 78 0.683312 3 N dxz
184 -0.629725 7 N s 25 0.589291 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.122163D+00
MO Center= -1.8D-01, 1.5D-01, -1.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.605908 7 N s 10 2.488891 1 C s
155 -1.712077 6 N s 215 1.683210 9 H s
65 1.192890 3 N px 82 -1.047762 3 N dxx
97 1.003220 4 C s 25 0.959945 1 C dxy
69 0.879170 3 N px 6 -0.856696 1 C s
Vector 195 Occ=0.000000D+00 E= 5.154273D+00
MO Center= 6.5D-01, 1.2D-01, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.501263 3 N s 170 2.192738 6 N dxy
157 -1.975365 6 N py 155 -1.901345 6 N s
126 -1.761456 5 O s 101 -1.748575 4 C s
14 1.667669 1 C s 39 1.544043 2 O s
98 1.524707 4 C px 93 1.400442 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206032D+00
MO Center= -2.6D-01, 2.0D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.436661 5 O pz 121 -1.161074 5 O pz
184 -1.015286 7 N s 68 -0.868224 3 N s
129 -0.853900 5 O pz 133 0.494240 5 O pz
104 -0.468178 4 C pz 12 0.456845 1 C py
6 0.451523 1 C s 171 0.453738 6 N dxz
Vector 197 Occ=0.000000D+00 E= 5.227626D+00
MO Center= 1.4D-01, 1.5D-01, 2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.489558 7 N s 68 2.033699 3 N s
126 1.946603 5 O s 12 -1.838717 1 C py
170 -1.830207 6 N dxy 185 -1.733621 7 N px
83 -1.588777 3 N dxy 199 -1.474794 7 N dxy
99 -1.367260 4 C py 6 -1.334091 1 C s
Vector 198 Occ=0.000000D+00 E= 5.275902D+00
MO Center= 7.0D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.818944 6 N s 184 -5.744617 7 N s
186 -2.364482 7 N py 39 1.960794 2 O s
12 1.918573 1 C py 159 -1.783960 6 N s
11 1.724457 1 C px 199 1.598818 7 N dxy
193 -1.320396 7 N dxy 97 -1.208053 4 C s
Vector 199 Occ=0.000000D+00 E= 5.298342D+00
MO Center= -4.3D-01, -3.8D-02, -4.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.697998 6 N s 188 -3.480617 7 N s
101 -3.305824 4 C s 155 -3.170068 6 N s
68 -3.093961 3 N s 83 -2.920731 3 N dxy
14 2.843530 1 C s 99 -2.157896 4 C py
93 1.997818 4 C s 186 1.650182 7 N py
Vector 200 Occ=0.000000D+00 E= 5.327562D+00
MO Center= 5.5D-01, 2.1D-01, 9.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.371834 6 N s 184 -2.220098 7 N s
99 1.843966 4 C py 126 -1.424852 5 O s
156 -1.241705 6 N px 98 -1.017381 4 C px
130 -0.996568 5 O s 159 0.989139 6 N s
112 0.947966 4 C dxy 170 -0.948922 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.392127D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.082071 7 N s 10 1.922379 1 C s
159 1.548502 6 N s 14 1.313428 1 C s
216 -1.189104 9 H s 6 -1.110112 1 C s
85 1.108839 3 N dyy 123 -1.078214 5 O px
24 -1.070452 1 C dxx 73 -1.065840 3 N px
Vector 202 Occ=0.000000D+00 E= 5.591522D+00
MO Center= 7.8D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.567094 7 N s 155 -3.806363 6 N s
159 2.937915 6 N s 25 2.660183 1 C dxy
188 -2.659361 7 N s 180 -1.911599 7 N s
97 -1.749851 4 C s 101 -1.706787 4 C s
225 1.668437 10 H s 203 -1.472571 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.749717D+00
MO Center= 1.8D-03, 3.0D-01, -4.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.660085 7 N s 159 -2.636754 6 N s
72 2.417860 3 N s 215 2.425497 9 H s
112 -2.322608 4 C dxy 65 1.758120 3 N px
225 -1.763946 10 H s 152 1.717035 6 N px
68 -1.448184 3 N s 69 1.449821 3 N px
Vector 204 Occ=0.000000D+00 E= 5.792010D+00
MO Center= 1.6D-01, -1.2D-03, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.241359 4 C s 114 -1.617694 4 C dyy
99 -1.474150 4 C py 12 1.460735 1 C py
126 1.402217 5 O s 156 1.319676 6 N px
82 1.233312 3 N dxx 215 -1.201858 9 H s
69 -1.167775 3 N px 226 -1.144230 10 H s
Vector 205 Occ=0.000000D+00 E= 5.795552D+00
MO Center= -2.3D-01, -7.5D-01, 7.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.199443 7 N s 112 2.166496 4 C dxy
68 -1.805419 3 N s 159 1.600462 6 N s
25 1.493086 1 C dxy 83 -1.487285 3 N dxy
69 -1.448866 3 N px 10 1.399228 1 C s
94 -1.376119 4 C px 170 -1.319478 6 N dxy
Vector 206 Occ=0.000000D+00 E= 5.960193D+00
MO Center= -1.5D-01, -5.7D-01, 6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.587023 6 N s 27 -2.131219 1 C dyy
68 1.746533 3 N s 7 1.601869 1 C px
112 1.442576 4 C dxy 11 1.430745 1 C px
184 -1.430416 7 N s 114 -1.405812 4 C dyy
72 1.332509 3 N s 170 1.314969 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.991457D+00
MO Center= -8.0D-02, 3.3D-01, -1.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.709124 3 N s 215 -3.222438 9 H s
225 2.811392 10 H s 155 -2.464170 6 N s
82 2.125604 3 N dxx 170 -1.706685 6 N dxy
159 1.550454 6 N s 156 -1.499002 6 N px
221 -1.481020 9 H px 72 -1.392666 3 N s
Vector 208 Occ=0.000000D+00 E= 6.285423D+00
MO Center= -5.9D-01, -1.4D+00, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.520264 1 C dxy 37 -1.998127 2 O py
8 -1.585365 1 C py 27 1.457195 1 C dyy
54 -1.343524 2 O dxy 7 -1.247869 1 C px
93 1.248039 4 C s 155 -1.229705 6 N s
101 -1.176307 4 C s 33 1.132067 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614671D+00
MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.512638 4 C dyy 95 2.880236 4 C py
124 2.383974 5 O py 93 2.091891 4 C s
25 -1.763499 1 C dxy 143 -1.704419 5 O dyy
155 -1.661449 6 N s 126 -1.643899 5 O s
112 -1.523925 4 C dxy 128 1.487423 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841746D+00
MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.682494 5 O dxz 142 -0.875398 5 O dxz
49 0.642566 2 O dxz 113 0.425860 4 C dxz
138 0.397037 5 O dyz 51 -0.390541 2 O dyz
55 -0.379841 2 O dxz 134 -0.257351 5 O dxx
57 0.234696 2 O dyz 139 0.225908 5 O dzz
Vector 211 Occ=0.000000D+00 E= 6.863522D+00
MO Center= -8.2D-01, -1.4D+00, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.597231 2 O dxz 55 -0.966619 2 O dxz
136 -0.755506 5 O dxz 51 -0.606210 2 O dyz
142 0.404356 5 O dxz 57 0.379442 2 O dyz
26 0.336699 1 C dxz 52 0.318561 2 O dzz
28 -0.285428 1 C dyz 47 -0.262393 2 O dxx
Vector 212 Occ=0.000000D+00 E= 6.910322D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.416980 4 C dyy 126 -1.002915 5 O s
134 -0.925689 5 O dxx 95 0.884424 4 C py
112 -0.865938 4 C dxy 139 0.868427 5 O dzz
93 0.681148 4 C s 99 0.680038 4 C py
124 0.656355 5 O py 159 0.650953 6 N s
Vector 213 Occ=0.000000D+00 E= 6.931947D+00
MO Center= -9.1D-01, -2.1D+00, 9.2D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.796868 2 O dyz 57 -1.216641 2 O dyz
49 0.779190 2 O dxz 28 -0.632708 1 C dyz
55 -0.514736 2 O dxz 26 -0.449042 1 C dxz
42 -0.348362 2 O pz 215 0.305178 9 H s
84 0.237008 3 N dxz 48 -0.213425 2 O dxy
Vector 214 Occ=0.000000D+00 E= 7.088088D+00
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.918770 5 O dyz 144 -1.425907 5 O dyz
115 -1.034388 4 C dyz 129 0.530983 5 O pz
135 -0.339300 5 O dxy 136 -0.333350 5 O dxz
171 0.268245 6 N dxz 141 0.258688 5 O dxy
142 0.249469 5 O dxz 84 -0.237510 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.181547D+00
MO Center= -9.0D-01, -2.0D+00, 9.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.570043 2 O s 40 1.893548 2 O px
27 -1.653584 1 C dyy 205 -1.599560 8 H s
184 1.427314 7 N s 47 -1.057574 2 O dxx
25 1.051732 1 C dxy 6 -1.029569 1 C s
159 -0.967247 6 N s 58 -0.948121 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.293725D+00
MO Center= -6.9D-01, -4.4D-01, -2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.128011 2 O s 126 3.082486 5 O s
41 1.479678 2 O py 159 -1.449478 6 N s
128 -1.430157 5 O py 24 -1.359031 1 C dxx
114 -1.275265 4 C dyy 111 -1.261127 4 C dxx
6 -1.151073 1 C s 25 -1.136780 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308414D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.644576 4 C dxy 135 -1.800153 5 O dxy
141 1.714999 5 O dxy 127 -0.992551 5 O px
184 -0.898001 7 N s 151 0.679993 6 N s
111 -0.642489 4 C dxx 159 0.644856 6 N s
64 -0.587835 3 N s 169 0.571430 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.358754D+00
MO Center= -6.0D-01, 2.1D-01, -7.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.907486 5 O s 39 5.398449 2 O s
99 2.732744 4 C py 114 2.652641 4 C dyy
128 2.522043 5 O py 12 2.500989 1 C py
184 -1.599382 7 N s 93 1.476038 4 C s
24 -1.453482 1 C dxx 111 1.329626 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.442777D+00
MO Center= -8.9D-01, -1.7D+00, 6.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.164285 7 N s 126 2.971361 5 O s
159 -2.733460 6 N s 101 2.575260 4 C s
41 -2.496137 2 O py 54 -2.273975 2 O dxy
11 -2.235113 1 C px 14 -2.219643 1 C s
184 2.075924 7 N s 48 1.964045 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782576D+00
MO Center= -2.8D-01, -7.9D-01, 6.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.206868 1 C s 6 5.583166 1 C s
97 3.468747 4 C s 18 -3.085660 1 C dxx
23 -3.086861 1 C dzz 21 -3.051880 1 C dyy
24 -2.959181 1 C dxx 27 -2.941481 1 C dyy
29 -2.898197 1 C dzz 2 -1.758269 1 C s
Vector 221 Occ=0.000000D+00 E= 8.875126D+00
MO Center= -1.2D-01, 1.1D+00, -9.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.073623 4 C s 93 5.465551 4 C s
159 -3.567183 6 N s 114 -3.208532 4 C dyy
188 3.081441 7 N s 108 -3.063692 4 C dyy
110 -3.023062 4 C dzz 105 -2.993678 4 C dxx
116 -2.850233 4 C dzz 111 -2.794610 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273120D+01
MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.171245 7 N s 155 -5.952550 6 N s
188 -5.029240 7 N s 180 4.908896 7 N s
159 4.480320 6 N s 151 -3.855526 6 N s
14 2.697494 1 C s 197 -2.501253 7 N dzz
192 -2.487990 7 N dxx 195 -2.428448 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281387D+01
MO Center= -9.6D-01, 1.6D-01, -1.4D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.644735 3 N s 64 6.403905 3 N s
81 -3.266402 3 N dzz 79 -3.219746 3 N dyy
76 -3.190380 3 N dxx 82 -3.041207 3 N dxx
85 -2.945653 3 N dyy 87 -2.800561 3 N dzz
72 -2.012106 3 N s 60 -1.878044 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288186D+01
MO Center= 1.0D+00, 3.6D-02, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.277172 6 N s 151 5.206588 6 N s
180 4.599464 7 N s 184 3.887681 7 N s
166 -2.540644 6 N dyy 168 -2.496903 6 N dzz
163 -2.456079 6 N dxx 172 -2.165849 6 N dyy
195 -2.127710 7 N dyy 169 -2.094970 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767175D+01
MO Center= -8.6D-01, -1.6D+00, 5.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.173939 2 O s 39 6.150799 2 O s
47 -3.113702 2 O dxx 50 -3.106056 2 O dyy
52 -3.120526 2 O dzz 122 2.817259 5 O s
56 -2.639174 2 O dyy 58 -2.618361 2 O dzz
43 -2.596843 2 O s 53 -2.608261 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777550D+01
MO Center= -4.1D-01, 1.8D+00, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.967351 5 O s 122 6.938076 5 O s
39 -3.247336 2 O s 137 -3.127041 5 O dyy
134 -3.106039 5 O dxx 139 -3.112851 5 O dzz
99 -3.011811 4 C py 140 -2.774801 5 O dxx
145 -2.760940 5 O dzz 155 -2.706989 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579010D+01
MO Center= -1.0D-01, 1.1D+00, -9.7D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.301583 4 C s 93 5.069074 4 C s
89 -4.483420 4 C s 159 -4.046276 6 N s
111 -3.340532 4 C dxx 116 -3.327387 4 C dzz
188 3.332944 7 N s 114 -3.250997 4 C dyy
110 -2.824782 4 C dzz 105 -2.733434 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587226D+01
MO Center= -2.9D-01, -8.5D-01, 7.5D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.752698 1 C s 6 5.226679 1 C s
2 -4.494939 1 C s 97 3.884430 4 C s
29 -3.308981 1 C dzz 27 -3.203467 1 C dyy
24 -3.129697 1 C dxx 23 -2.835079 1 C dzz
18 -2.719635 1 C dxx 21 -2.704726 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024527D+01
MO Center= 7.1D-01, -3.5D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.907907 7 N s 180 4.265078 7 N s
188 -3.744444 7 N s 176 -3.545726 7 N s
68 3.264851 3 N s 155 3.131583 6 N s
151 2.594302 6 N s 201 -2.204028 7 N dyy
203 -2.141532 7 N dzz 175 2.110662 7 N s
Vector 230 Occ=0.000000D+00 E= 5.117574D+01
MO Center= 7.6D-01, 5.2D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.253831 6 N s 184 -6.929259 7 N s
188 5.266311 7 N s 159 -4.887082 6 N s
68 3.895601 3 N s 147 -3.234263 6 N s
151 3.159080 6 N s 180 -2.747668 7 N s
176 2.663056 7 N s 101 2.621498 4 C s
Vector 231 Occ=0.000000D+00 E= 5.132981D+01
MO Center= -4.3D-01, 2.8D-01, -6.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.075799 3 N s 155 -4.364778 6 N s
64 4.141754 3 N s 159 3.912347 6 N s
60 -3.855813 3 N s 82 -2.904843 3 N dxx
72 -2.846889 3 N s 85 -2.727848 3 N dyy
87 -2.539920 3 N dzz 151 -2.539313 6 N s
Vector 232 Occ=0.000000D+00 E= 6.706780D+01
MO Center= -5.8D-01, 5.8D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.682314 5 O s 122 3.958648 5 O s
39 3.657433 2 O s 35 3.384956 2 O s
118 -3.353693 5 O s 31 -2.758648 2 O s
117 2.098880 5 O s 43 -1.989350 2 O s
140 -1.973959 5 O dxx 145 -1.970705 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741510D+01
MO Center= -7.0D-01, -3.1D-01, -3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.911667 5 O s 39 5.845771 2 O s
35 3.951205 2 O s 31 -3.381289 2 O s
122 -3.079825 5 O s 184 -3.044003 7 N s
118 2.771955 5 O s 99 2.719194 4 C py
155 2.578131 6 N s 30 2.105008 2 O s
center of mass
--------------
x = -0.20004451 y = 0.11239215 z = 0.01655107
moments of inertia (a.u.)
------------------
797.222956533248 -71.436637463752 -27.715038129600
-71.436637463752 249.047228935418 64.299552050005
-27.715038129600 64.299552050005 1025.945085738110
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.047239 5.164266 5.164266 -10.375771
1 0 1 0 -1.299044 -2.766867 -2.766867 4.234691
1 0 0 1 0.121276 -0.451386 -0.451386 1.024047
2 2 0 0 -25.445175 -80.553623 -80.553623 135.662072
2 1 1 0 2.245467 -18.188522 -18.188522 38.622511
2 1 0 1 -0.039582 -7.415839 -7.415839 14.792097
2 0 2 0 -33.137810 -221.824798 -221.824798 410.511786
2 0 1 1 0.343519 16.808633 16.808633 -33.273746
2 0 0 2 -30.216133 -17.777416 -17.777416 5.338698
Line search:
step= 1.00 grad=-5.7D-05 hess= 5.3D-05 energy= -392.709003 mode=accept
new step= 1.00 predicted energy= -392.709003
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 C 6.0000 -0.29951671 -0.97390553 0.08472512
2 O 8.0000 -0.92485027 -2.14885189 0.10009326
3 N 7.0000 -1.00165864 0.17195489 -0.14644276
4 C 6.0000 -0.09902213 1.24614755 -0.10872483
5 O 8.0000 -0.33549311 2.42032065 -0.24354530
6 N 7.0000 1.08042847 0.60164970 0.14000037
7 N 7.0000 0.95880852 -0.77707752 0.23951183
8 H 1.0000 -0.26704957 -2.83596303 0.27214445
9 H 1.0000 -1.99978715 0.26564098 -0.20959404
10 H 1.0000 1.98714652 1.03033233 0.13948071
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.7427237796
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3757708314 4.2346905156 1.0240474756
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2039.5
Time prior to 1st pass: 2039.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7090027052 -6.95D+02 9.40D-07 3.79D-08 2046.4
d= 0,ls=0.0,diis 2 -392.7090027046 5.94D-10 4.67D-07 5.62D-08 2053.3
Total DFT energy = -392.709002704575
One electron energy = -1134.591179093758
Coulomb energy = 488.962592961041
Exchange-Corr. energy = -49.823140351465
Nuclear repulsion energy = 302.742723779607
Numeric. integr. density = 51.999986156419
Total iterative time = 13.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970485D+01
MO Center= -9.2D-01, -2.1D+00, 1.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464394 2 O s
39 0.025295 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960251D+01
MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464457 5 O s
126 0.029917 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482353D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560328 6 N s 147 0.458883 6 N s
155 0.039533 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481948D+01
MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458892 3 N s
68 0.038024 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479186D+01
MO Center= 9.6D-01, -7.8D-01, 2.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.040963 7 N s 188 -0.029102 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069525D+01
MO Center= -3.0D-01, -9.7D-01, 8.5D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453220 1 C s
10 0.069677 1 C s 6 0.028103 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069097D+01
MO Center= -9.9D-02, 1.2D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566500 4 C s 89 0.453287 4 C s
97 0.068649 4 C s 93 0.026731 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260499D+00
MO Center= -4.7D-01, -1.4D+00, 9.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.405903 2 O s 39 0.250111 2 O s
6 0.212181 1 C s 64 0.152203 3 N s
180 0.142129 7 N s 31 -0.138506 2 O s
151 0.127652 6 N s 10 0.097683 1 C s
93 0.090847 4 C s 30 -0.089159 2 O s
Vector 9 Occ=2.000000D+00 E=-1.209568D+00
MO Center= -1.2D-01, 1.7D-01, -3.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.271414 2 O s 151 -0.229661 6 N s
122 -0.227743 5 O s 93 -0.211077 4 C s
39 0.197284 2 O s 126 -0.174062 5 O s
64 -0.164239 3 N s 180 -0.129750 7 N s
97 -0.095420 4 C s 31 -0.092712 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147849D+00
MO Center= -2.6D-02, 1.2D+00, -8.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.394843 5 O s 126 0.262956 5 O s
180 -0.199333 7 N s 151 -0.165976 6 N s
118 -0.135985 5 O s 35 0.126811 2 O s
95 0.113835 4 C py 93 0.113142 4 C s
91 0.096605 4 C py 6 -0.089710 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047270D+00
MO Center= -3.4D-01, 1.2D-01, -3.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419409 3 N s 151 -0.235002 6 N s
68 0.184203 3 N s 180 -0.173222 7 N s
60 -0.144138 3 N s 155 -0.123241 6 N s
184 -0.096415 7 N s 59 -0.092857 3 N s
147 0.082774 6 N s 6 0.074967 1 C s
Vector 12 Occ=2.000000D+00 E=-9.398913D-01
MO Center= 5.3D-01, 1.4D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301438 6 N s 180 -0.297855 7 N s
6 -0.216479 1 C s 122 -0.139238 5 O s
155 0.138869 6 N s 93 0.135819 4 C s
184 -0.119933 7 N s 35 0.113076 2 O s
147 -0.101230 6 N s 176 0.100494 7 N s
Vector 13 Occ=2.000000D+00 E=-7.753148D-01
MO Center= -2.0D-01, -3.8D-01, 3.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213761 4 C s 37 -0.178223 2 O py
66 0.153254 3 N py 152 -0.140833 6 N px
6 -0.135509 1 C s 7 0.129653 1 C px
33 -0.119979 2 O py 41 -0.117331 2 O py
225 -0.116848 10 H s 151 -0.114997 6 N s
Vector 14 Occ=2.000000D+00 E=-7.554893D-01
MO Center= -3.0D-01, -1.8D-01, 1.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.238673 1 C s 180 -0.167378 7 N s
65 0.155183 3 N px 93 0.151782 4 C s
37 0.143746 2 O py 215 -0.143555 9 H s
64 -0.139315 3 N s 152 -0.128488 6 N px
153 0.114326 6 N py 68 -0.113265 3 N s
Vector 15 Occ=2.000000D+00 E=-6.626730D-01
MO Center= -3.0D-01, -4.3D-01, 3.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197940 1 C py 66 -0.158005 3 N py
93 -0.149385 4 C s 182 0.146368 7 N py
153 -0.141743 6 N py 37 -0.129201 2 O py
4 0.128325 1 C py 65 0.128339 3 N px
126 0.122707 5 O s 215 -0.119895 9 H s
Vector 16 Occ=2.000000D+00 E=-6.349608D-01
MO Center= -1.2D-01, -6.4D-01, 7.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213263 2 O py 153 -0.163024 6 N py
66 0.146220 3 N py 33 0.143310 2 O py
41 0.142113 2 O py 205 -0.133119 8 H s
8 -0.124075 1 C py 94 -0.114459 4 C px
93 0.112992 4 C s 149 -0.106873 6 N py
Vector 17 Occ=2.000000D+00 E=-6.019741D-01
MO Center= -1.2D-02, 2.5D-01, -6.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.190889 6 N px 65 0.174633 3 N px
225 0.141098 10 H s 215 -0.132140 9 H s
94 -0.128570 4 C px 148 0.128365 6 N px
9 -0.124794 1 C pz 96 -0.119344 4 C pz
61 0.116469 3 N px 67 -0.101544 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.902533D-01
MO Center= -7.4D-02, 5.6D-02, 1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.147356 6 N px 94 -0.143465 4 C px
9 0.142681 1 C pz 67 0.139537 3 N pz
65 0.133822 3 N px 38 0.131152 2 O pz
154 0.121554 6 N pz 42 0.112422 2 O pz
71 0.110809 3 N pz 183 0.109884 7 N pz
Vector 19 Occ=2.000000D+00 E=-5.336643D-01
MO Center= -4.9D-01, 8.2D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.267585 5 O s 124 0.255437 5 O py
36 0.217260 2 O px 122 0.209007 5 O s
120 0.180927 5 O py 95 -0.176892 4 C py
40 0.169001 2 O px 128 0.162758 5 O py
32 0.148111 2 O px 93 -0.147732 4 C s
Vector 20 Occ=2.000000D+00 E=-5.122656D-01
MO Center= -4.2D-01, -4.6D-01, 2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.269223 2 O pz 42 0.237928 2 O pz
34 0.179659 2 O pz 96 -0.167415 4 C pz
125 -0.153337 5 O pz 154 -0.132762 6 N pz
36 -0.130745 2 O px 129 -0.128880 5 O pz
9 0.119928 1 C pz 158 -0.112632 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.107976D-01
MO Center= -4.4D-01, -3.3D-01, -1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.242234 2 O px 39 -0.194992 2 O s
40 0.187710 2 O px 124 -0.178604 5 O py
32 0.165284 2 O px 126 -0.145088 5 O s
38 0.130519 2 O pz 7 -0.126270 1 C px
120 -0.126896 5 O py 35 -0.124993 2 O s
Vector 22 Occ=2.000000D+00 E=-4.296601D-01
MO Center= 2.0D-01, 4.1D-01, 2.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.224235 5 O pz 183 -0.220807 7 N pz
129 0.189905 5 O pz 154 -0.183649 6 N pz
187 -0.181718 7 N pz 38 0.159232 2 O pz
158 -0.155183 6 N pz 121 0.150149 5 O pz
42 0.146224 2 O pz 179 -0.142941 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.258093D-01
MO Center= 7.8D-01, -3.0D-01, 1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.252599 7 N s 181 0.253629 7 N px
185 0.214750 7 N px 184 0.212739 7 N s
177 0.178061 7 N px 182 -0.173220 7 N py
186 -0.152714 7 N py 6 -0.141026 1 C s
123 0.134736 5 O px 151 -0.128919 6 N s
Vector 24 Occ=2.000000D+00 E=-3.941947D-01
MO Center= -5.2D-01, 9.7D-02, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324681 3 N pz 71 0.299929 3 N pz
63 0.208744 3 N pz 154 -0.173755 6 N pz
38 -0.172088 2 O pz 42 -0.161811 2 O pz
158 -0.160031 6 N pz 125 -0.131942 5 O pz
34 -0.115118 2 O pz 129 -0.114594 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.572822D-01
MO Center= -1.1D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362193 5 O px 127 0.329322 5 O px
119 0.245836 5 O px 184 -0.146929 7 N s
159 -0.144172 6 N s 112 0.142852 4 C dxy
66 0.128451 3 N py 182 0.108597 7 N py
153 -0.094464 6 N py 152 0.089987 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906521D-01
MO Center= 3.1D-01, 2.8D-01, 5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245197 6 N pz 154 0.236199 6 N pz
183 -0.228573 7 N pz 187 -0.225107 7 N pz
125 -0.213733 5 O pz 129 -0.198269 5 O pz
9 -0.164124 1 C pz 13 -0.155820 1 C pz
150 0.154288 6 N pz 179 -0.150582 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.170960D-02
MO Center= -6.8D-01, -2.3D+00, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.827102 4 C s 207 -1.717341 8 H s
188 1.515297 7 N s 16 -1.470981 1 C py
14 -1.413546 1 C s 72 1.232492 3 N s
217 -0.957834 9 H s 103 -0.603350 4 C py
73 -0.446784 3 N px 227 -0.443260 10 H s
Vector 28 Occ=0.000000D+00 E= 6.585065D-03
MO Center= 2.5D-01, -3.9D-01, 8.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.589666 8 H s 227 -1.471437 10 H s
217 -1.338706 9 H s 16 1.065019 1 C py
188 0.995646 7 N s 160 0.685918 6 N px
161 0.518035 6 N py 226 -0.512247 10 H s
73 -0.491880 3 N px 130 0.455048 5 O s
Vector 29 Occ=0.000000D+00 E= 1.168599D-02
MO Center= 2.1D-01, 4.5D-01, -1.2D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.160415 9 H s 227 -2.164662 10 H s
188 1.940475 7 N s 14 -1.596976 1 C s
101 1.529266 4 C s 160 1.506184 6 N px
73 1.467648 3 N px 159 -1.449252 6 N s
16 -0.951739 1 C py 216 0.722981 9 H s
Vector 30 Occ=0.000000D+00 E= 4.143109D-02
MO Center= -2.7D-01, -3.9D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.599419 1 C pz 104 0.977201 4 C pz
73 0.961710 3 N px 160 0.723442 6 N px
75 -0.649776 3 N pz 72 0.607374 3 N s
216 0.548462 9 H s 10 -0.426975 1 C s
191 -0.420687 7 N pz 226 -0.416517 10 H s
Vector 31 Occ=0.000000D+00 E= 5.147049D-02
MO Center= -1.2D-01, -1.3D-02, 1.9D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.331543 1 C s 101 4.984165 4 C s
72 -3.391957 3 N s 188 -3.117823 7 N s
97 1.894299 4 C s 10 1.815635 1 C s
217 -1.641889 9 H s 227 -1.588887 10 H s
159 -1.489407 6 N s 130 -1.401889 5 O s
Vector 32 Occ=0.000000D+00 E= 5.977985D-02
MO Center= -1.2D+00, 8.5D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.670325 4 C py 101 3.620839 4 C s
16 -2.973922 1 C py 159 -2.692050 6 N s
72 -2.352480 3 N s 15 -2.333707 1 C px
130 2.141205 5 O s 43 -2.090090 2 O s
207 -1.909740 8 H s 10 1.428843 1 C s
Vector 33 Occ=0.000000D+00 E= 6.227006D-02
MO Center= 4.0D-01, -3.5D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.982504 7 N s 15 -4.313388 1 C px
159 -2.776940 6 N s 72 -2.121143 3 N s
16 2.071526 1 C py 101 1.716679 4 C s
102 1.696708 4 C px 217 -1.606514 9 H s
130 -1.558651 5 O s 103 1.310481 4 C py
Vector 34 Occ=0.000000D+00 E= 7.022148D-02
MO Center= 2.0D-01, -4.0D-01, 1.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.259660 4 C s 72 -0.817043 3 N s
14 0.773936 1 C s 159 -0.679644 6 N s
13 -0.674437 1 C pz 191 0.542286 7 N pz
217 -0.389002 9 H s 97 0.370755 4 C s
187 0.368108 7 N pz 9 -0.323414 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.363052D-02
MO Center= -3.5D-01, 3.6D-01, -6.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.054750 1 C pz 104 -1.705770 4 C pz
160 -0.935625 6 N px 159 0.801656 6 N s
191 -0.745353 7 N pz 101 -0.559555 4 C s
226 0.496914 10 H s 73 -0.459881 3 N px
100 0.462134 4 C pz 188 -0.413141 7 N s
Vector 36 Occ=0.000000D+00 E= 9.119304D-02
MO Center= -2.7D-01, 9.4D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.866890 4 C pz 17 -1.015947 1 C pz
14 0.851719 1 C s 162 -0.780459 6 N pz
159 0.745508 6 N s 133 -0.663627 5 O pz
101 -0.616980 4 C s 188 -0.613177 7 N s
100 0.555977 4 C pz 103 0.553718 4 C py
Vector 37 Occ=0.000000D+00 E= 9.640511D-02
MO Center= 1.4D-02, -8.2D-01, 8.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.083986 7 N s 72 6.737181 3 N s
14 5.073935 1 C s 16 -4.515687 1 C py
159 4.462190 6 N s 207 -3.726049 8 H s
101 -3.624950 4 C s 103 3.406862 4 C py
43 -3.074145 2 O s 102 2.938937 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089365D-01
MO Center= -1.6D-01, 9.3D-01, -1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.473495 6 N s 14 8.382003 1 C s
101 -7.701526 4 C s 102 -6.447190 4 C px
72 -3.421106 3 N s 227 3.086903 10 H s
103 3.050878 4 C py 217 -3.048396 9 H s
188 -2.664865 7 N s 15 -2.370762 1 C px
Vector 39 Occ=0.000000D+00 E= 1.175282D-01
MO Center= 8.2D-02, -9.6D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.078131 4 C s 14 -17.295889 1 C s
188 11.886922 7 N s 16 -10.494252 1 C py
159 -8.515975 6 N s 103 -7.767378 4 C py
207 -3.168249 8 H s 74 -2.785458 3 N py
190 2.698746 7 N py 161 2.602862 6 N py
Vector 40 Occ=0.000000D+00 E= 1.365492D-01
MO Center= 1.8D-01, 1.6D-01, 1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -1.323788 3 N pz 14 1.234035 1 C s
97 1.113086 4 C s 162 0.985497 6 N pz
10 0.753799 1 C s 72 -0.599938 3 N s
191 0.552097 7 N pz 160 0.518646 6 N px
68 -0.452165 3 N s 227 -0.436104 10 H s
Vector 41 Occ=0.000000D+00 E= 1.389355D-01
MO Center= -2.5D+00, 1.6D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.074606 6 N s 14 9.419384 1 C s
16 7.597325 1 C py 101 -7.538357 4 C s
188 -6.451719 7 N s 73 -6.024987 3 N px
217 -4.925941 9 H s 72 -4.843739 3 N s
103 3.497655 4 C py 190 -3.025130 7 N py
Vector 42 Occ=0.000000D+00 E= 1.443636D-01
MO Center= 1.0D+00, 4.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.650055 7 N s 159 -6.885624 6 N s
14 6.845857 1 C s 161 5.245850 6 N py
101 -4.146548 4 C s 190 3.927395 7 N py
160 3.386805 6 N px 72 2.511932 3 N s
227 -2.370468 10 H s 74 1.861347 3 N py
Vector 43 Occ=0.000000D+00 E= 1.534031D-01
MO Center= 1.7D+00, 5.4D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.731298 7 N s 159 -6.344650 6 N s
160 -4.447018 6 N px 190 3.968831 7 N py
227 3.474602 10 H s 73 -3.429551 3 N px
101 -3.250472 4 C s 161 2.388925 6 N py
97 -1.852635 4 C s 216 -1.825628 9 H s
Vector 44 Occ=0.000000D+00 E= 1.726031D-01
MO Center= -3.9D-01, -1.2D+00, 9.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.946607 4 C s 16 -12.252196 1 C py
14 -9.677455 1 C s 159 -6.600590 6 N s
10 5.287720 1 C s 103 -5.151407 4 C py
188 4.649498 7 N s 207 -4.025126 8 H s
190 3.677595 7 N py 160 -2.560156 6 N px
Vector 45 Occ=0.000000D+00 E= 1.856221D-01
MO Center= 3.7D-01, -5.2D-01, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.364569 4 C s 101 -3.300667 4 C s
15 2.642981 1 C px 188 2.533259 7 N s
189 -2.388640 7 N px 103 2.219115 4 C py
160 2.103093 6 N px 190 2.051275 7 N py
72 1.997223 3 N s 43 1.940624 2 O s
Vector 46 Occ=0.000000D+00 E= 1.996041D-01
MO Center= -2.0D-01, 2.4D-01, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.389392 4 C s 72 -5.558400 3 N s
16 -4.769764 1 C py 159 -4.674117 6 N s
14 -4.058724 1 C s 97 3.716409 4 C s
103 -3.192563 4 C py 75 -1.713902 3 N pz
74 -1.678190 3 N py 73 -1.652742 3 N px
Vector 47 Occ=0.000000D+00 E= 2.010788D-01
MO Center= 1.5D-01, 1.1D-01, -9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.389861 4 C s 159 -6.064062 6 N s
16 -5.238751 1 C py 72 -4.790954 3 N s
14 -4.706002 1 C s 103 -3.794006 4 C py
97 3.426762 4 C s 162 1.941894 6 N pz
188 1.946795 7 N s 75 1.355761 3 N pz
Vector 48 Occ=0.000000D+00 E= 2.078445D-01
MO Center= 6.3D-01, -8.2D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.768617 7 N pz 101 2.324139 4 C s
162 -2.092030 6 N pz 14 -1.802410 1 C s
16 -1.623755 1 C py 17 -0.986848 1 C pz
75 0.905255 3 N pz 46 -0.688708 2 O pz
103 -0.649611 4 C py 189 -0.617101 7 N px
Vector 49 Occ=0.000000D+00 E= 2.178163D-01
MO Center= 1.4D-01, -1.0D+00, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.731355 1 C s 72 -9.051625 3 N s
16 5.803485 1 C py 10 4.149337 1 C s
188 -4.131687 7 N s 97 3.889803 4 C s
101 -2.968295 4 C s 206 2.938667 8 H s
159 -2.889877 6 N s 43 -1.920961 2 O s
Vector 50 Occ=0.000000D+00 E= 2.297036D-01
MO Center= -5.0D-01, 1.1D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.182338 1 C s 74 5.342684 3 N py
16 5.314825 1 C py 15 -3.799795 1 C px
102 3.533346 4 C px 101 -3.126665 4 C s
190 -2.997207 7 N py 160 2.789618 6 N px
159 -2.472403 6 N s 161 -2.309889 6 N py
Vector 51 Occ=0.000000D+00 E= 2.425907D-01
MO Center= -1.8D-01, -4.4D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.181839 6 N s 101 -11.152671 4 C s
14 8.447821 1 C s 72 -8.032717 3 N s
16 7.061089 1 C py 190 -6.141080 7 N py
188 -4.711579 7 N s 74 4.197772 3 N py
15 -3.800446 1 C px 43 -3.518201 2 O s
Vector 52 Occ=0.000000D+00 E= 2.483354D-01
MO Center= -2.4D-01, -9.4D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.592855 1 C s 101 -8.376759 4 C s
16 8.177929 1 C py 72 -5.788725 3 N s
10 5.724563 1 C s 161 5.619946 6 N py
188 5.188202 7 N s 73 -3.003958 3 N px
159 -2.713664 6 N s 97 2.508472 4 C s
Vector 53 Occ=0.000000D+00 E= 2.503532D-01
MO Center= -5.0D-01, -1.2D+00, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.892176 6 N s 188 -3.645866 7 N s
161 -2.861252 6 N py 17 2.702379 1 C pz
46 -1.869628 2 O pz 14 -1.828513 1 C s
191 -1.509437 7 N pz 15 -1.457667 1 C px
190 -1.454404 7 N py 75 -1.251185 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.706206D-01
MO Center= -4.7D-02, 2.4D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.890102 1 C s 159 6.348453 6 N s
188 -6.112242 7 N s 73 -4.631435 3 N px
216 -4.170132 9 H s 226 -3.741176 10 H s
10 3.686297 1 C s 74 3.605088 3 N py
101 -2.772132 4 C s 97 2.372313 4 C s
Vector 55 Occ=0.000000D+00 E= 2.823904D-01
MO Center= -3.7D-02, 2.6D-01, -8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.762776 7 N s 14 10.353357 1 C s
101 -8.991131 4 C s 226 4.494473 10 H s
74 4.205785 3 N py 160 -4.137155 6 N px
73 4.067137 3 N px 43 -3.976926 2 O s
216 3.804078 9 H s 161 -3.509098 6 N py
Vector 56 Occ=0.000000D+00 E= 2.930884D-01
MO Center= -1.9D-02, -1.5D-02, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.033852 7 N s 72 -11.974200 3 N s
161 8.900858 6 N py 159 -8.622062 6 N s
216 6.395224 9 H s 73 5.740487 3 N px
101 -4.912066 4 C s 190 4.918792 7 N py
102 -4.689865 4 C px 14 4.221424 1 C s
Vector 57 Occ=0.000000D+00 E= 3.036268D-01
MO Center= -5.8D-01, -4.3D-01, 1.9D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.027729 6 N s 188 -5.999435 7 N s
72 5.367567 3 N s 101 -4.410117 4 C s
160 -3.677705 6 N px 16 -2.738654 1 C py
45 -2.575775 2 O py 189 2.297084 7 N px
206 -2.241408 8 H s 130 -2.200676 5 O s
Vector 58 Occ=0.000000D+00 E= 3.178763D-01
MO Center= 1.8D-01, 4.3D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.940029 7 N s 159 -15.393437 6 N s
190 8.687562 7 N py 101 -7.214047 4 C s
14 5.881097 1 C s 206 4.136534 8 H s
103 3.920642 4 C py 161 3.721064 6 N py
160 -3.436393 6 N px 97 -3.403170 4 C s
Vector 59 Occ=0.000000D+00 E= 3.205226D-01
MO Center= -3.5D-01, 1.7D+00, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.806802 7 N s 159 -4.306397 6 N s
104 -3.100642 4 C pz 133 2.520597 5 O pz
17 2.285223 1 C pz 190 1.848096 7 N py
46 -1.326982 2 O pz 191 -1.275823 7 N pz
162 1.188726 6 N pz 161 0.974687 6 N py
Vector 60 Occ=0.000000D+00 E= 3.315809D-01
MO Center= -1.2D-01, 3.4D-01, -4.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.199429 4 C s 14 13.068868 1 C s
72 9.790768 3 N s 188 -9.117209 7 N s
73 8.574035 3 N px 103 5.799081 4 C py
160 5.640256 6 N px 97 -4.376461 4 C s
216 4.267937 9 H s 226 -4.194082 10 H s
Vector 61 Occ=0.000000D+00 E= 3.386780D-01
MO Center= -9.7D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.400360 6 N s 188 -21.407476 7 N s
14 8.175801 1 C s 101 -8.088385 4 C s
190 -7.452837 7 N py 161 -6.659074 6 N py
103 4.435187 4 C py 160 4.305110 6 N px
102 -4.229473 4 C px 226 -3.911741 10 H s
Vector 62 Occ=0.000000D+00 E= 3.451597D-01
MO Center= 2.2D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.859667 6 N s 188 -26.478474 7 N s
14 18.511800 1 C s 101 -18.417599 4 C s
103 9.196896 4 C py 16 8.253235 1 C py
161 -7.434183 6 N py 190 -7.419305 7 N py
160 -7.064488 6 N px 97 -5.434679 4 C s
Vector 63 Occ=0.000000D+00 E= 3.637535D-01
MO Center= 8.4D-02, 3.8D-01, 1.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.984614 6 N s 188 -22.730237 7 N s
101 -20.090636 4 C s 14 17.761044 1 C s
16 15.114764 1 C py 72 -11.255019 3 N s
190 -10.484942 7 N py 161 -8.609191 6 N py
103 7.605725 4 C py 130 6.863010 5 O s
Vector 64 Occ=0.000000D+00 E= 3.757992D-01
MO Center= -3.3D-01, -1.0D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -12.818138 7 N s 43 12.285982 2 O s
101 -7.776892 4 C s 159 6.577861 6 N s
97 -5.694814 4 C s 160 -5.387795 6 N px
16 4.962073 1 C py 74 3.976358 3 N py
189 3.281315 7 N px 226 3.181635 10 H s
Vector 65 Occ=0.000000D+00 E= 3.853790D-01
MO Center= -1.3D-01, -5.3D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.263693 4 C s 16 -10.503341 1 C py
159 -9.957015 6 N s 188 9.670517 7 N s
14 -7.943447 1 C s 190 6.595196 7 N py
43 -6.399137 2 O s 103 -5.930749 4 C py
160 -5.879739 6 N px 10 5.251244 1 C s
Vector 66 Occ=0.000000D+00 E= 4.032473D-01
MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.026722 5 O s 188 -10.044475 7 N s
74 -6.441272 3 N py 161 -5.147624 6 N py
159 4.860569 6 N s 97 -4.386878 4 C s
132 -4.255502 5 O py 101 -3.169674 4 C s
190 -3.130988 7 N py 45 -2.993507 2 O py
Vector 67 Occ=0.000000D+00 E= 4.747364D-01
MO Center= -5.2D-01, -5.8D-02, -1.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.337966 6 N s 101 -7.314454 4 C s
216 -6.071062 9 H s 16 4.907267 1 C py
73 -4.589677 3 N px 188 -4.184909 7 N s
130 3.980339 5 O s 14 3.718339 1 C s
12 3.313568 1 C py 226 -3.204828 10 H s
Vector 68 Occ=0.000000D+00 E= 5.039073D-01
MO Center= 3.8D-02, 4.2D-01, -3.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.219027 6 N s 188 -12.951621 7 N s
97 -11.770391 4 C s 101 -10.251537 4 C s
14 7.860608 1 C s 10 7.288274 1 C s
190 -5.440637 7 N py 130 4.633798 5 O s
161 -3.949114 6 N py 74 3.870200 3 N py
Vector 69 Occ=0.000000D+00 E= 5.206288D-01
MO Center= -2.0D-01, -6.1D-01, 6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.736881 6 N s 10 5.342808 1 C s
97 -4.770866 4 C s 188 -4.164046 7 N s
206 -3.454271 8 H s 16 -2.982667 1 C py
130 2.555813 5 O s 101 2.356779 4 C s
190 -2.330205 7 N py 14 -2.180048 1 C s
Vector 70 Occ=0.000000D+00 E= 5.471599D-01
MO Center= -1.7D-01, -2.7D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.545362 7 N s 10 5.406915 1 C s
159 3.194145 6 N s 72 2.944666 3 N s
43 -2.527513 2 O s 160 1.960967 6 N px
97 -1.785746 4 C s 190 -1.636040 7 N py
6 -1.614517 1 C s 13 1.529466 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.588365D-01
MO Center= -7.3D-03, -5.6D-01, -3.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.076369 1 C s 97 13.572755 4 C s
72 -6.242347 3 N s 101 6.096098 4 C s
14 5.901229 1 C s 6 -4.938860 1 C s
73 -4.760929 3 N px 184 -4.315259 7 N s
43 -4.052231 2 O s 188 -3.942706 7 N s
Vector 72 Occ=0.000000D+00 E= 5.789604D-01
MO Center= -3.0D-01, -1.3D+00, 3.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.902964 3 N s 10 11.372628 1 C s
14 9.047835 1 C s 68 -5.685934 3 N s
16 5.447298 1 C py 206 5.469344 8 H s
74 4.658521 3 N py 12 4.339676 1 C py
97 3.896627 4 C s 216 3.584385 9 H s
Vector 73 Occ=0.000000D+00 E= 6.005906D-01
MO Center= -2.5D-01, 7.4D-02, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.579191 1 C s 188 -4.358449 7 N s
14 3.756518 1 C s 72 -3.363179 3 N s
159 3.116994 6 N s 97 -2.647074 4 C s
101 -2.311880 4 C s 68 -2.165675 3 N s
16 2.143674 1 C py 190 -1.875704 7 N py
Vector 74 Occ=0.000000D+00 E= 6.079662D-01
MO Center= 5.4D-01, -6.1D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.726992 3 N s 188 8.492783 7 N s
68 6.821855 3 N s 14 -6.364038 1 C s
99 5.483185 4 C py 16 -5.392532 1 C py
130 -4.949735 5 O s 190 4.851493 7 N py
226 -4.480104 10 H s 159 -4.420471 6 N s
Vector 75 Occ=0.000000D+00 E= 6.273334D-01
MO Center= -1.4D-01, -5.9D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.598842 4 C s 10 -4.011468 1 C s
188 4.015009 7 N s 159 -3.868110 6 N s
160 2.633500 6 N px 43 1.681960 2 O s
226 -1.592034 10 H s 101 1.445776 4 C s
93 -1.430115 4 C s 155 -1.426520 6 N s
Vector 76 Occ=0.000000D+00 E= 6.319801D-01
MO Center= -6.2D-02, -3.7D-01, 7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.804520 4 C s 159 -9.313755 6 N s
188 8.414332 7 N s 10 -7.674235 1 C s
99 -5.800888 4 C py 43 5.522526 2 O s
155 -4.757083 6 N s 160 4.721583 6 N px
68 -4.563195 3 N s 72 -4.442240 3 N s
Vector 77 Occ=0.000000D+00 E= 6.562829D-01
MO Center= -2.7D-01, 7.4D-01, -8.7D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.922225 6 N s 216 7.275854 9 H s
73 5.841812 3 N px 72 -5.744601 3 N s
226 -5.408369 10 H s 102 -5.206975 4 C px
97 -4.895190 4 C s 101 -4.874447 4 C s
161 4.119219 6 N py 10 -4.026204 1 C s
Vector 78 Occ=0.000000D+00 E= 6.639996D-01
MO Center= 4.6D-02, -2.3D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.170412 4 C s 72 -6.191720 3 N s
11 -6.078530 1 C px 184 4.922756 7 N s
188 3.105233 7 N s 93 -2.923430 4 C s
43 -2.888426 2 O s 39 -2.598983 2 O s
189 -2.583578 7 N px 160 2.364721 6 N px
Vector 79 Occ=0.000000D+00 E= 6.936807D-01
MO Center= -1.3D-01, -4.0D-01, 2.7D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.098767 6 N s 72 2.979787 3 N s
98 2.019136 4 C px 102 1.800173 4 C px
226 1.368820 10 H s 161 -1.334405 6 N py
100 -1.169002 4 C pz 74 1.089590 3 N py
216 -1.040972 9 H s 162 0.951405 6 N pz
Vector 80 Occ=0.000000D+00 E= 7.220406D-01
MO Center= -5.6D-01, 5.3D-01, -2.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.635715 3 N s 155 -5.156312 6 N s
101 -4.617912 4 C s 12 -4.114894 1 C py
73 4.056857 3 N px 98 3.658596 4 C px
69 3.592596 3 N px 159 -3.226189 6 N s
10 -3.193099 1 C s 184 -3.182428 7 N s
Vector 81 Occ=0.000000D+00 E= 7.245093D-01
MO Center= 1.2D-01, 3.4D-01, 6.7D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.668393 4 C s 12 2.331402 1 C py
14 -2.110711 1 C s 155 1.868649 6 N s
73 -1.784121 3 N px 159 1.760456 6 N s
216 -1.696385 9 H s 43 1.648940 2 O s
190 -1.563237 7 N py 160 1.473436 6 N px
Vector 82 Occ=0.000000D+00 E= 7.320418D-01
MO Center= -1.7D-02, -3.3D-01, 3.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.352247 1 C s 101 -10.274794 4 C s
99 -7.388421 4 C py 130 5.502380 5 O s
72 -4.894788 3 N s 184 4.773022 7 N s
16 4.388172 1 C py 126 3.221945 5 O s
161 2.645537 6 N py 68 -2.561117 3 N s
Vector 83 Occ=0.000000D+00 E= 7.350931D-01
MO Center= -2.2D-01, 1.1D+00, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.667442 4 C s 101 6.528796 4 C s
130 -5.987227 5 O s 98 -5.206178 4 C px
10 5.084761 1 C s 160 -3.978374 6 N px
99 3.676843 4 C py 72 -3.487831 3 N s
226 3.312691 10 H s 16 -3.141864 1 C py
Vector 84 Occ=0.000000D+00 E= 7.715747D-01
MO Center= 1.9D-01, 5.1D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.185562 6 N s 155 -4.438694 6 N s
101 -4.029012 4 C s 160 -2.784617 6 N px
68 -2.529896 3 N s 188 2.432000 7 N s
11 -2.135382 1 C px 72 -1.811209 3 N s
151 1.649285 6 N s 73 -1.598129 3 N px
Vector 85 Occ=0.000000D+00 E= 7.752688D-01
MO Center= 4.1D-01, 2.0D-01, -9.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.031762 6 N s 155 -5.778483 6 N s
101 -4.371811 4 C s 68 -3.359744 3 N s
72 -3.322744 3 N s 73 -2.914358 3 N px
160 -2.825157 6 N px 11 -2.647071 1 C px
151 1.998746 6 N s 216 -1.980557 9 H s
Vector 86 Occ=0.000000D+00 E= 8.205942D-01
MO Center= 5.9D-01, 1.2D-01, 8.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.004665 4 C s 188 9.599790 7 N s
159 -8.591931 6 N s 68 -7.154108 3 N s
10 6.436488 1 C s 43 -5.862118 2 O s
160 4.949093 6 N px 161 4.879523 6 N py
226 -4.743732 10 H s 156 3.482983 6 N px
Vector 87 Occ=0.000000D+00 E= 8.297807D-01
MO Center= -9.2D-02, 1.7D-02, 3.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.971233 3 N s 72 -6.856165 3 N s
184 -4.397629 7 N s 160 -4.366600 6 N px
155 -3.869199 6 N s 73 -3.560427 3 N px
159 3.578206 6 N s 97 -3.265921 4 C s
226 3.145654 10 H s 101 -2.814504 4 C s
Vector 88 Occ=0.000000D+00 E= 8.356155D-01
MO Center= 7.9D-03, 2.9D-02, -3.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.086511 3 N s 68 7.594317 3 N s
184 -6.605214 7 N s 73 -4.976108 3 N px
10 4.763254 1 C s 188 4.690297 7 N s
155 -4.666030 6 N s 160 -3.202088 6 N px
216 -3.075592 9 H s 97 2.588019 4 C s
Vector 89 Occ=0.000000D+00 E= 8.433601D-01
MO Center= 7.6D-01, -5.0D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.096792 7 N s 159 17.278739 6 N s
10 10.352550 1 C s 14 8.791983 1 C s
101 -7.331294 4 C s 68 -4.100068 3 N s
160 -3.986772 6 N px 99 3.630596 4 C py
155 -3.419870 6 N s 130 -3.381368 5 O s
Vector 90 Occ=0.000000D+00 E= 8.578488D-01
MO Center= 6.5D-01, -1.4D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.883796 6 N s 188 -8.402397 7 N s
101 -4.316742 4 C s 14 3.599823 1 C s
155 -3.469507 6 N s 97 -3.243900 4 C s
160 -2.693164 6 N px 161 -2.415102 6 N py
68 2.160956 3 N s 43 1.585067 2 O s
Vector 91 Occ=0.000000D+00 E= 8.604233D-01
MO Center= -5.4D-01, -6.3D-01, 9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.782136 7 N s 159 -10.326171 6 N s
68 -9.568503 3 N s 101 9.375823 4 C s
14 -8.449630 1 C s 184 -7.011388 7 N s
10 6.417546 1 C s 16 -4.641176 1 C py
12 4.577048 1 C py 190 3.959642 7 N py
Vector 92 Occ=0.000000D+00 E= 8.691747D-01
MO Center= -2.7D-01, -9.1D-01, 7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.707241 7 N s 101 1.248228 4 C s
73 -1.225919 3 N px 159 -1.143880 6 N s
11 -1.112760 1 C px 26 1.090859 1 C dxz
226 1.046167 10 H s 160 -0.993526 6 N px
14 -0.872132 1 C s 190 0.831866 7 N py
Vector 93 Occ=0.000000D+00 E= 9.223921D-01
MO Center= 1.7D-01, -4.9D-01, 1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.823961 6 N s 159 -10.239562 6 N s
101 8.874455 4 C s 16 -7.486756 1 C py
43 -7.388800 2 O s 14 -7.189167 1 C s
188 5.921302 7 N s 97 -5.792847 4 C s
184 -5.368565 7 N s 72 4.808693 3 N s
Vector 94 Occ=0.000000D+00 E= 9.468149D-01
MO Center= -1.6D-01, -1.3D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.036841 7 N s 10 -8.424588 1 C s
155 -6.254837 6 N s 11 -6.016085 1 C px
68 5.827271 3 N s 12 -4.703299 1 C py
43 -4.211336 2 O s 188 -3.882953 7 N s
185 -3.799482 7 N px 98 3.509064 4 C px
Vector 95 Occ=0.000000D+00 E= 9.584129D-01
MO Center= 4.4D-02, -1.8D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.847204 7 N s 188 -4.025125 7 N s
155 -3.860177 6 N s 43 -3.701696 2 O s
11 -3.435357 1 C px 12 -2.989097 1 C py
130 2.771635 5 O s 10 -2.591533 1 C s
97 -2.566748 4 C s 159 2.446293 6 N s
Vector 96 Occ=0.000000D+00 E= 9.707173D-01
MO Center= 6.8D-01, -1.6D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.817490 6 N s 188 -17.769206 7 N s
155 -10.341557 6 N s 10 7.770122 1 C s
99 -7.449549 4 C py 14 7.291838 1 C s
101 -6.839306 4 C s 190 -6.724410 7 N py
130 6.303875 5 O s 68 -5.946447 3 N s
Vector 97 Occ=0.000000D+00 E= 1.009193D+00
MO Center= -3.2D-01, -7.0D-01, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.635605 7 N s 10 7.032363 1 C s
69 -5.522197 3 N px 97 5.127406 4 C s
68 -4.049659 3 N s 99 -3.933534 4 C py
39 -3.431268 2 O s 11 3.368708 1 C px
155 -3.113271 6 N s 159 -2.937525 6 N s
Vector 98 Occ=0.000000D+00 E= 1.030550D+00
MO Center= -5.5D-02, 1.5D-01, 3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.870843 3 N s 97 -1.539345 4 C s
28 -1.284456 1 C dyz 156 -1.258322 6 N px
71 1.248772 3 N pz 159 1.056988 6 N s
99 1.037204 4 C py 158 0.962132 6 N pz
10 -0.889052 1 C s 39 0.840545 2 O s
Vector 99 Occ=0.000000D+00 E= 1.063576D+00
MO Center= 2.5D-02, 1.8D-01, 1.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.461865 2 O s 101 -5.259097 4 C s
126 -4.702287 5 O s 99 4.612307 4 C py
97 -4.442558 4 C s 39 -4.264475 2 O s
16 3.424517 1 C py 93 3.182556 4 C s
14 3.072612 1 C s 155 3.069748 6 N s
Vector 100 Occ=0.000000D+00 E= 1.071961D+00
MO Center= -1.1D-01, 4.4D-01, 2.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.744173 5 O s 43 5.634242 2 O s
99 -5.283739 4 C py 188 -3.667148 7 N s
126 2.937772 5 O s 128 -2.894510 5 O py
160 2.586444 6 N px 12 2.541571 1 C py
16 2.325208 1 C py 69 -2.315313 3 N px
Vector 101 Occ=0.000000D+00 E= 1.089950D+00
MO Center= -3.8D-01, 7.7D-02, -8.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.721205 7 N s 97 4.198377 4 C s
188 4.191597 7 N s 159 -4.163591 6 N s
68 -3.760937 3 N s 99 -3.570069 4 C py
11 -3.415778 1 C px 101 3.306765 4 C s
156 3.297822 6 N px 155 -2.463737 6 N s
Vector 102 Occ=0.000000D+00 E= 1.100998D+00
MO Center= -7.2D-01, -8.0D-01, -8.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.470496 7 N s 101 7.109875 4 C s
159 -6.505994 6 N s 184 5.901854 7 N s
43 -5.495656 2 O s 14 -5.256121 1 C s
16 -5.042062 1 C py 11 -4.358895 1 C px
68 -3.498028 3 N s 156 3.340371 6 N px
Vector 103 Occ=0.000000D+00 E= 1.114295D+00
MO Center= -4.6D-01, -3.2D-01, -4.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.053428 7 N s 10 -7.099284 1 C s
101 -5.041536 4 C s 69 4.550111 3 N px
97 4.243014 4 C s 14 4.184684 1 C s
16 3.531179 1 C py 185 -2.772672 7 N px
188 -2.706882 7 N s 103 2.669937 4 C py
Vector 104 Occ=0.000000D+00 E= 1.152095D+00
MO Center= -7.5D-01, -1.3D+00, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.867870 2 O pz 71 1.377228 3 N pz
17 1.256623 1 C pz 46 -1.181487 2 O pz
188 0.990190 7 N s 115 0.979553 4 C dyz
100 -0.840205 4 C pz 39 0.811958 2 O s
26 0.722154 1 C dxz 10 -0.710290 1 C s
Vector 105 Occ=0.000000D+00 E= 1.181443D+00
MO Center= -4.6D-01, 7.2D-01, -7.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.234837 2 O s 184 -6.687300 7 N s
11 4.658619 1 C px 126 4.141882 5 O s
130 -3.720349 5 O s 12 3.395900 1 C py
155 2.256699 6 N s 14 2.195555 1 C s
72 2.028751 3 N s 226 -2.022828 10 H s
Vector 106 Occ=0.000000D+00 E= 1.198765D+00
MO Center= -3.5D-01, -7.9D-02, -6.5D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.113733 4 C s 68 -12.450097 3 N s
155 -8.434578 6 N s 184 7.345805 7 N s
11 -6.259590 1 C px 72 -5.308138 3 N s
99 -5.216170 4 C py 69 -4.745153 3 N px
156 4.327310 6 N px 12 3.315068 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216095D+00
MO Center= -3.4D-02, 7.6D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.692207 1 C s 184 -4.515814 7 N s
157 -2.704232 6 N py 99 2.156424 4 C py
155 1.975689 6 N s 6 -1.959516 1 C s
188 -1.939410 7 N s 29 -1.710298 1 C dzz
97 -1.678662 4 C s 74 1.501080 3 N py
Vector 108 Occ=0.000000D+00 E= 1.224917D+00
MO Center= -2.1D-01, 1.3D+00, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.882596 1 C s 68 -4.096563 3 N s
97 3.618628 4 C s 14 2.025404 1 C s
72 -1.919151 3 N s 12 1.894501 1 C py
157 -1.797032 6 N py 156 1.607009 6 N px
188 -1.577770 7 N s 129 -1.545756 5 O pz
Vector 109 Occ=0.000000D+00 E= 1.246635D+00
MO Center= 1.1D-01, 1.2D+00, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.840819 7 N s 10 3.619469 1 C s
14 2.901701 1 C s 68 -2.802038 3 N s
184 2.672676 7 N s 159 2.614248 6 N s
126 2.518639 5 O s 101 -2.483601 4 C s
157 2.439764 6 N py 39 -2.262774 2 O s
Vector 110 Occ=0.000000D+00 E= 1.258582D+00
MO Center= -2.9D-02, 7.6D-01, -6.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.893943 1 C s 97 2.938946 4 C s
72 -2.775891 3 N s 101 2.670264 4 C s
157 -2.179664 6 N py 126 -1.994410 5 O s
155 -1.847847 6 N s 127 -1.761148 5 O px
12 1.660902 1 C py 6 -1.608735 1 C s
Vector 111 Occ=0.000000D+00 E= 1.304530D+00
MO Center= -6.2D-01, -6.3D-02, -9.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.943712 2 O s 97 8.942950 4 C s
159 -8.916206 6 N s 126 -8.842527 5 O s
188 7.548318 7 N s 12 7.047029 1 C py
10 -5.829132 1 C s 184 -5.804029 7 N s
11 5.583364 1 C px 68 -5.347496 3 N s
Vector 112 Occ=0.000000D+00 E= 1.331271D+00
MO Center= -1.2D-01, -1.7D-01, 2.3D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.533795 4 C s 10 -10.377737 1 C s
12 -10.166046 1 C py 39 -7.944746 2 O s
159 -6.620037 6 N s 188 6.388882 7 N s
68 6.193741 3 N s 70 -5.200768 3 N py
72 3.917066 3 N s 93 -3.622663 4 C s
Vector 113 Occ=0.000000D+00 E= 1.350097D+00
MO Center= 2.2D-01, 1.1D-01, 8.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.630680 7 N s 10 8.259583 1 C s
157 6.637845 6 N py 159 5.857886 6 N s
126 5.215780 5 O s 99 -5.118076 4 C py
155 -4.163126 6 N s 188 -3.417179 7 N s
186 3.240221 7 N py 98 -3.176180 4 C px
Vector 114 Occ=0.000000D+00 E= 1.373068D+00
MO Center= 3.2D-01, 1.1D-01, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.736888 7 N s 97 -4.113841 4 C s
157 3.919944 6 N py 98 -3.653133 4 C px
12 -3.494557 1 C py 159 3.307926 6 N s
69 2.272064 3 N px 70 -2.235667 3 N py
39 -2.111590 2 O s 186 1.936951 7 N py
Vector 115 Occ=0.000000D+00 E= 1.415576D+00
MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.321616 1 C s 39 6.581541 2 O s
97 5.049406 4 C s 6 -4.559215 1 C s
11 4.135107 1 C px 184 -3.888419 7 N s
101 3.643735 4 C s 27 -3.613900 1 C dyy
24 -3.165253 1 C dxx 29 -2.939878 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.427426D+00
MO Center= -4.7D-01, -1.3D-01, -9.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.780112 1 C s 99 5.475417 4 C py
126 -4.753028 5 O s 97 4.572512 4 C s
68 4.136932 3 N s 101 3.419173 4 C s
130 -3.363858 5 O s 43 -3.232628 2 O s
216 -2.999008 9 H s 6 -2.861065 1 C s
Vector 117 Occ=0.000000D+00 E= 1.436678D+00
MO Center= -1.4D-01, 6.2D-01, -2.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.263728 4 C py 97 7.101940 4 C s
126 -7.033683 5 O s 10 6.305941 1 C s
155 5.768667 6 N s 130 -4.629514 5 O s
69 4.449252 3 N px 184 -4.280795 7 N s
216 4.137300 9 H s 226 -3.959986 10 H s
Vector 118 Occ=0.000000D+00 E= 1.455512D+00
MO Center= -3.1D-01, 2.9D-01, 2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.119592 1 C s 99 6.832216 4 C py
68 5.384766 3 N s 126 -5.234764 5 O s
72 3.094778 3 N s 130 -2.919329 5 O s
216 -2.560851 9 H s 6 -2.341577 1 C s
226 2.324059 10 H s 156 -2.224551 6 N px
Vector 119 Occ=0.000000D+00 E= 1.508170D+00
MO Center= -3.3D-01, 1.3D-01, -4.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.668550 5 O s 155 -8.927145 6 N s
99 -8.677786 4 C py 184 8.061217 7 N s
159 -6.908223 6 N s 98 4.095065 4 C px
156 3.500109 6 N px 11 -2.952766 1 C px
130 2.815221 5 O s 128 -2.800154 5 O py
Vector 120 Occ=0.000000D+00 E= 1.525878D+00
MO Center= 1.0D-01, 1.2D-01, 7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.889186 4 C s 93 -4.311185 4 C s
72 -4.125949 3 N s 156 -4.047438 6 N px
101 4.023948 4 C s 114 -3.573991 4 C dyy
10 3.394428 1 C s 111 -3.312508 4 C dxx
98 -3.256595 4 C px 157 3.138091 6 N py
Vector 121 Occ=0.000000D+00 E= 1.559478D+00
MO Center= -1.5D-01, 5.3D-01, 2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.293622 6 N s 126 7.036087 5 O s
101 5.677827 4 C s 70 5.645026 3 N py
188 5.216736 7 N s 97 4.797541 4 C s
93 -4.719064 4 C s 11 -4.535649 1 C px
39 -4.205146 2 O s 111 -3.887196 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.577875D+00
MO Center= -3.5D-01, 1.1D-01, 9.5D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.960067 4 C s 159 -5.346768 6 N s
101 4.737317 4 C s 126 4.685844 5 O s
188 4.595914 7 N s 14 -4.366418 1 C s
70 4.257635 3 N py 93 -3.510480 4 C s
98 3.246250 4 C px 99 -3.259026 4 C py
Vector 123 Occ=0.000000D+00 E= 1.581007D+00
MO Center= -1.5D-01, -2.2D-01, -3.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.955097 4 C s 10 11.844056 1 C s
68 -11.801199 3 N s 72 -9.722700 3 N s
99 -8.964724 4 C py 69 -7.320404 3 N px
155 -5.784678 6 N s 156 5.231556 6 N px
14 5.043807 1 C s 126 4.446856 5 O s
Vector 124 Occ=0.000000D+00 E= 1.585141D+00
MO Center= 2.9D-01, -2.4D-01, 4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.464003 4 C s 68 -3.316679 3 N s
99 -3.328800 4 C py 155 -2.909555 6 N s
156 2.331471 6 N px 69 -2.275237 3 N px
72 -1.979018 3 N s 226 -1.669376 10 H s
200 -1.607235 7 N dxz 160 1.556087 6 N px
Vector 125 Occ=0.000000D+00 E= 1.605023D+00
MO Center= 1.2D-01, 4.0D-01, -5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.166255 4 C s 99 -7.538395 4 C py
155 -7.003601 6 N s 156 6.958627 6 N px
126 6.008391 5 O s 188 5.150808 7 N s
159 -4.871790 6 N s 160 4.861145 6 N px
10 -4.748103 1 C s 225 -4.655366 10 H s
Vector 126 Occ=0.000000D+00 E= 1.644342D+00
MO Center= 6.2D-02, 1.9D-02, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.985388 3 N s 155 -5.980200 6 N s
184 -5.808050 7 N s 69 5.039595 3 N px
11 3.854171 1 C px 126 -3.794475 5 O s
156 3.603595 6 N px 101 -3.172971 4 C s
188 -3.145653 7 N s 215 3.146260 9 H s
Vector 127 Occ=0.000000D+00 E= 1.719986D+00
MO Center= 6.1D-01, 1.1D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.549142 7 N dyz 97 -1.494864 4 C s
99 1.500443 4 C py 155 1.492990 6 N s
173 1.484193 6 N dyz 184 -1.478864 7 N s
68 1.404577 3 N s 126 -1.402714 5 O s
171 1.356352 6 N dxz 187 1.282598 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.744654D+00
MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.153126 3 N s 12 -6.404777 1 C py
69 5.452189 3 N px 10 -4.140078 1 C s
39 -4.132410 2 O s 184 4.030509 7 N s
72 3.545688 3 N s 156 -3.322330 6 N px
155 3.083737 6 N s 215 2.842514 9 H s
Vector 129 Occ=0.000000D+00 E= 1.827781D+00
MO Center= 1.6D-01, 2.7D-01, 2.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.481590 3 N s 97 -8.055726 4 C s
10 -5.151764 1 C s 159 4.524092 6 N s
70 -3.276150 3 N py 155 3.141828 6 N s
98 -3.048479 4 C px 184 2.918256 7 N s
188 -2.618445 7 N s 69 2.591504 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849188D+00
MO Center= -5.0D-01, -2.4D-01, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.253181 4 C s 113 -1.202767 4 C dxz
55 1.182640 2 O dxz 155 -1.130920 6 N s
142 1.077001 5 O dxz 184 0.966962 7 N s
68 -0.955989 3 N s 26 -0.785224 1 C dxz
57 -0.734496 2 O dyz 71 -0.684593 3 N pz
Vector 131 Occ=0.000000D+00 E= 1.883151D+00
MO Center= 1.0D-02, 3.5D-02, 3.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.459109 7 N s 10 -9.444918 1 C s
68 6.015960 3 N s 14 -5.813947 1 C s
69 5.087859 3 N px 11 -4.958501 1 C px
101 4.941813 4 C s 185 -4.039553 7 N px
12 -3.970042 1 C py 72 3.887088 3 N s
Vector 132 Occ=0.000000D+00 E= 1.935901D+00
MO Center= 3.1D-01, -4.9D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.028194 7 N s 155 -8.342447 6 N s
186 5.884748 7 N py 157 5.166257 6 N py
97 4.428380 4 C s 99 -4.336219 4 C py
10 -4.269885 1 C s 68 -4.198486 3 N s
180 -3.597893 7 N s 188 -3.528832 7 N s
Vector 133 Occ=0.000000D+00 E= 1.956386D+00
MO Center= -1.3D-01, 1.3D-01, 2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.136927 3 N s 155 4.462722 6 N s
184 2.908808 7 N s 87 -2.788942 3 N dzz
12 -2.732892 1 C py 72 -2.630035 3 N s
215 -2.253757 9 H s 97 -2.237481 4 C s
64 -2.188225 3 N s 27 -2.025226 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.011471D+00
MO Center= 2.2D-01, -3.0D-02, 5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.268523 7 N s 155 10.655789 6 N s
11 5.594577 1 C px 185 4.719041 7 N px
68 4.000213 3 N s 98 -3.083727 4 C px
156 -3.056201 6 N px 97 -2.394313 4 C s
10 2.208114 1 C s 24 2.191548 1 C dxx
Vector 135 Occ=0.000000D+00 E= 2.022645D+00
MO Center= -1.5D-01, -7.3D-02, 6.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.561409 6 N s 155 3.396531 6 N s
68 -2.876087 3 N s 188 2.389415 7 N s
113 -1.549820 4 C dxz 26 1.504916 1 C dxz
72 1.423180 3 N s 101 1.385443 4 C s
86 -1.361667 3 N dyz 186 -1.318667 7 N py
Vector 136 Occ=0.000000D+00 E= 2.030387D+00
MO Center= 3.9D-01, 1.4D-01, 7.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.920094 6 N s 159 -13.017115 6 N s
188 7.613946 7 N s 68 -6.483790 3 N s
101 5.564861 4 C s 72 4.609270 3 N s
14 -4.089384 1 C s 184 -4.049341 7 N s
225 -3.890526 10 H s 161 3.583443 6 N py
Vector 137 Occ=0.000000D+00 E= 2.050780D+00
MO Center= -4.9D-01, -1.0D+00, 3.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.681509 6 N s 159 -3.247240 6 N s
28 2.301158 1 C dyz 188 1.767241 7 N s
184 1.698657 7 N s 57 1.675541 2 O dyz
160 1.509230 6 N px 73 1.456090 3 N px
84 -1.341872 3 N dxz 26 1.300994 1 C dxz
Vector 138 Occ=0.000000D+00 E= 2.111892D+00
MO Center= 1.7D-01, -4.0D-01, 7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.869787 3 N s 10 -4.946211 1 C s
99 3.613187 4 C py 157 -3.293121 6 N py
186 -2.953127 7 N py 184 2.909414 7 N s
159 -2.866473 6 N s 185 -2.695648 7 N px
201 -2.699802 7 N dyy 155 2.488277 6 N s
Vector 139 Occ=0.000000D+00 E= 2.145074D+00
MO Center= -9.8D-03, 6.0D-02, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.673459 9 H s 72 5.699362 3 N s
159 5.516314 6 N s 39 -5.293564 2 O s
188 -5.314613 7 N s 225 4.689424 10 H s
114 4.600170 4 C dyy 126 -3.875104 5 O s
82 -3.788672 3 N dxx 184 3.685387 7 N s
Vector 140 Occ=0.000000D+00 E= 2.174391D+00
MO Center= -2.1D-01, -5.0D-01, 1.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.669999 2 O s 184 5.401908 7 N s
205 -4.436845 8 H s 114 4.342417 4 C dyy
68 3.389522 3 N s 225 3.351559 10 H s
40 3.191663 2 O px 27 -3.052044 1 C dyy
25 -2.808030 1 C dxy 155 -2.627535 6 N s
Vector 141 Occ=0.000000D+00 E= 2.210409D+00
MO Center= 2.1D-01, -7.6D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.672268 7 N s 188 -8.205357 7 N s
155 -6.524611 6 N s 159 4.296695 6 N s
25 3.938881 1 C dxy 68 -3.880821 3 N s
180 -3.635028 7 N s 14 3.523602 1 C s
203 -2.996094 7 N dzz 198 -2.907586 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.228702D+00
MO Center= -1.5D-01, 1.5D+00, -7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.026631 4 C dyz 144 2.036839 5 O dyz
184 -1.709357 7 N s 155 1.683240 6 N s
159 -1.392477 6 N s 129 -1.296396 5 O pz
225 -1.056906 10 H s 12 0.985340 1 C py
171 -0.900653 6 N dxz 188 0.863376 7 N s
Vector 143 Occ=0.000000D+00 E= 2.244050D+00
MO Center= 3.4D-01, -1.8D-01, 9.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.683062 7 N s 184 -5.168200 7 N s
215 3.131812 9 H s 14 -3.077643 1 C s
130 -2.601441 5 O s 12 -2.542441 1 C py
43 -2.534228 2 O s 225 2.450902 10 H s
159 -2.406809 6 N s 198 2.203558 7 N dxx
Vector 144 Occ=0.000000D+00 E= 2.380615D+00
MO Center= 9.9D-02, 4.8D-01, -3.8D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.075628 6 N s 225 -4.828504 10 H s
215 4.534128 9 H s 188 -4.307626 7 N s
72 -4.147211 3 N s 155 -4.015609 6 N s
112 3.778622 4 C dxy 169 3.769713 6 N dxx
82 -3.634785 3 N dxx 151 3.277670 6 N s
Vector 145 Occ=0.000000D+00 E= 2.395510D+00
MO Center= -4.1D-01, -9.8D-01, 4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.571057 8 H s 159 5.397790 6 N s
155 -5.163740 6 N s 39 -4.876402 2 O s
188 -4.091875 7 N s 215 -3.146448 9 H s
68 -3.126784 3 N s 70 2.827564 3 N py
69 -2.616052 3 N px 10 2.568962 1 C s
Vector 146 Occ=0.000000D+00 E= 2.544243D+00
MO Center= -2.4D-01, -1.0D+00, 9.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.626595 2 O s 12 4.042222 1 C py
225 -3.759555 10 H s 41 3.417029 2 O py
156 2.624856 6 N px 11 2.553453 1 C px
27 -2.492177 1 C dyy 157 2.475252 6 N py
6 -2.441335 1 C s 40 2.365130 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596215D+00
MO Center= -4.3D-01, -1.2D+00, 8.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.187108 2 O s 25 -4.125325 1 C dxy
12 3.101724 1 C py 184 2.233284 7 N s
14 2.178762 1 C s 205 -2.173463 8 H s
41 2.098868 2 O py 24 -1.949515 1 C dxx
68 -1.811458 3 N s 6 -1.706502 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668304D+00
MO Center= 4.4D-02, 1.3D+00, -7.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.113165 4 C dxy 159 -3.763922 6 N s
188 3.002795 7 N s 25 2.962950 1 C dxy
126 2.691066 5 O s 14 -2.320181 1 C s
101 2.269074 4 C s 155 2.274620 6 N s
39 -1.980902 2 O s 172 -1.860703 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714887D+00
MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.022915 5 O s 99 -7.424561 4 C py
128 -6.223837 5 O py 39 -6.139938 2 O s
184 4.931885 7 N s 93 -4.621469 4 C s
12 -4.574521 1 C py 155 -4.520350 6 N s
114 -4.117101 4 C dyy 97 -3.442790 4 C s
Vector 150 Occ=0.000000D+00 E= 2.806514D+00
MO Center= -6.3D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.514615 4 C s 68 -4.532582 3 N s
14 -4.357233 1 C s 16 -4.182609 1 C py
43 -3.459633 2 O s 39 3.385135 2 O s
188 2.846591 7 N s 10 2.816685 1 C s
72 2.462981 3 N s 126 2.467854 5 O s
Vector 151 Occ=0.000000D+00 E= 2.888644D+00
MO Center= -2.6D-01, -6.5D-01, 5.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.721592 1 C pz 5 -1.211880 1 C pz
160 -0.884768 6 N px 73 -0.858306 3 N px
226 0.717483 10 H s 216 -0.668329 9 H s
96 0.664862 4 C pz 13 -0.661371 1 C pz
10 0.637110 1 C s 69 -0.548939 3 N px
Vector 152 Occ=0.000000D+00 E= 2.913175D+00
MO Center= -1.7D-01, 8.4D-01, -7.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.743315 4 C pz 92 -1.188085 4 C pz
100 -0.833940 4 C pz 9 -0.699287 1 C pz
160 -0.667643 6 N px 144 0.616434 5 O dyz
73 -0.558832 3 N px 226 0.494768 10 H s
5 0.471653 1 C pz 216 -0.445184 9 H s
Vector 153 Occ=0.000000D+00 E= 3.070815D+00
MO Center= 4.8D-03, 5.2D-01, -2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.654105 3 N px 184 4.653094 7 N s
215 4.582905 9 H s 225 -4.507868 10 H s
159 -4.025262 6 N s 156 3.850914 6 N px
188 2.563486 7 N s 72 2.333654 3 N s
11 -2.299155 1 C px 101 2.201961 4 C s
Vector 154 Occ=0.000000D+00 E= 3.195897D+00
MO Center= -5.8D-01, 5.2D-01, -9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.259454 5 O s 39 5.362716 2 O s
43 -3.289092 2 O s 143 -2.155749 5 O dyy
99 -2.101503 4 C py 140 -2.021988 5 O dxx
145 -2.007459 5 O dzz 130 -1.855408 5 O s
184 -1.822032 7 N s 56 -1.713816 2 O dyy
Vector 155 Occ=0.000000D+00 E= 3.227195D+00
MO Center= -5.2D-01, -9.2D-02, -3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.641221 5 O s 39 -6.408325 2 O s
12 -3.161352 1 C py 159 2.669261 6 N s
188 -2.181609 7 N s 114 -2.129621 4 C dyy
69 2.097933 3 N px 72 2.011149 3 N s
53 1.863544 2 O dxx 93 -1.849501 4 C s
Vector 156 Occ=0.000000D+00 E= 3.246048D+00
MO Center= -2.5D-01, 4.7D-02, -2.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.258774 5 O s 99 -2.639114 4 C py
39 -2.624462 2 O s 69 -2.381816 3 N px
72 -2.334631 3 N s 155 -2.141150 6 N s
184 2.019840 7 N s 68 -1.784731 3 N s
114 1.764294 4 C dyy 14 1.615021 1 C s
Vector 157 Occ=0.000000D+00 E= 3.276651D+00
MO Center= -1.7D-01, 1.2D-01, 4.8D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.430185 5 O s 184 5.454489 7 N s
39 -4.943159 2 O s 99 -4.775892 4 C py
155 -4.181228 6 N s 72 -3.441031 3 N s
68 -3.236583 3 N s 69 -3.136446 3 N px
157 2.712126 6 N py 156 2.679352 6 N px
Vector 158 Occ=0.000000D+00 E= 3.286661D+00
MO Center= -2.4D-01, 9.7D-02, -2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.414730 3 N px 22 -1.260472 1 C dyz
215 1.261462 9 H s 126 1.033022 5 O s
107 -1.007955 4 C dxz 28 0.879475 1 C dyz
184 0.763372 7 N s 225 -0.741093 10 H s
156 0.694395 6 N px 113 0.614589 4 C dxz
Vector 159 Occ=0.000000D+00 E= 3.334875D+00
MO Center= -1.9D-01, 4.3D-01, -3.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.275839 7 N s 39 -1.985173 2 O s
155 -1.683363 6 N s 11 -1.469920 1 C px
99 -1.431557 4 C py 126 1.362689 5 O s
107 1.327034 4 C dxz 157 1.222744 6 N py
10 -1.141804 1 C s 113 -1.141744 4 C dxz
Vector 160 Occ=0.000000D+00 E= 3.399323D+00
MO Center= -2.8D-01, 4.6D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.376856 4 C s 68 -3.764751 3 N s
155 -3.218873 6 N s 99 -3.094582 4 C py
184 2.888930 7 N s 10 -2.294779 1 C s
11 -1.961108 1 C px 159 -1.490528 6 N s
130 1.455855 5 O s 95 1.433532 4 C py
Vector 161 Occ=0.000000D+00 E= 3.442239D+00
MO Center= -1.7D-01, 5.0D-01, -3.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.489472 4 C dyz 115 -1.289412 4 C dyz
184 1.261236 7 N s 10 -1.113175 1 C s
126 1.016804 5 O s 28 -0.948815 1 C dyz
22 0.942630 1 C dyz 99 -0.839992 4 C py
26 -0.793087 1 C dxz 11 -0.613922 1 C px
Vector 162 Occ=0.000000D+00 E= 3.446228D+00
MO Center= -1.2D-01, -1.1D-01, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.490062 7 N s 10 -4.070417 1 C s
126 3.501863 5 O s 155 -3.107344 6 N s
159 2.044768 6 N s 11 -1.955852 1 C px
39 -1.942150 2 O s 99 -1.795675 4 C py
101 -1.681022 4 C s 12 -1.599945 1 C py
Vector 163 Occ=0.000000D+00 E= 3.464504D+00
MO Center= -2.6D-01, 2.5D-01, -3.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.621208 6 N s 97 -3.236146 4 C s
156 -2.498601 6 N px 10 -2.016717 1 C s
112 1.690278 4 C dxy 98 -1.678754 4 C px
225 1.679404 10 H s 39 -1.510073 2 O s
25 1.479267 1 C dxy 99 1.427181 4 C py
Vector 164 Occ=0.000000D+00 E= 3.530427D+00
MO Center= -2.2D-01, 4.8D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.908957 3 N s 97 -2.791998 4 C s
112 -2.522199 4 C dxy 69 2.351820 3 N px
94 2.120539 4 C px 98 2.070418 4 C px
99 2.061263 4 C py 70 1.744753 3 N py
27 -1.601530 1 C dyy 72 1.444279 3 N s
Vector 165 Occ=0.000000D+00 E= 3.570454D+00
MO Center= 7.3D-03, 1.9D-01, 1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.920121 3 N s 155 3.746426 6 N s
69 3.256512 3 N px 10 -3.065413 1 C s
215 2.867015 9 H s 68 2.629710 3 N s
126 -2.624809 5 O s 99 2.283063 4 C py
112 -2.167228 4 C dxy 225 -1.973345 10 H s
Vector 166 Occ=0.000000D+00 E= 3.617077D+00
MO Center= -1.5D-01, -3.4D-01, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.230387 1 C s 97 -3.274677 4 C s
70 2.921728 3 N py 99 2.101386 4 C py
215 1.943269 9 H s 184 1.741712 7 N s
7 -1.645029 1 C px 69 1.489007 3 N px
12 1.480901 1 C py 29 -1.328397 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.666103D+00
MO Center= 8.4D-02, -1.4D-01, 6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.251649 2 O s 184 -5.103710 7 N s
159 4.249047 6 N s 126 -3.830789 5 O s
188 -3.641612 7 N s 10 3.448605 1 C s
155 3.463999 6 N s 25 -3.315095 1 C dxy
12 3.249472 1 C py 185 2.368163 7 N px
Vector 168 Occ=0.000000D+00 E= 3.675561D+00
MO Center= 7.5D-02, 9.0D-02, 2.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.379388 1 C s 184 -3.354709 7 N s
188 -2.790445 7 N s 159 2.645189 6 N s
126 -2.279994 5 O s 39 2.242733 2 O s
155 2.144635 6 N s 12 1.883799 1 C py
99 1.464751 4 C py 185 1.442785 7 N px
Vector 169 Occ=0.000000D+00 E= 3.697723D+00
MO Center= -3.2D-01, 1.5D-02, -3.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.371584 2 O s 10 -2.502983 1 C s
8 2.051740 1 C py 126 1.970274 5 O s
25 -1.782938 1 C dxy 95 -1.605885 4 C py
68 -1.579899 3 N s 215 1.561371 9 H s
97 -1.451613 4 C s 85 -1.297421 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.755861D+00
MO Center= -2.9D-01, -2.7D+00, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.203142 8 H pz 213 -0.706903 8 H pz
26 0.573055 1 C dxz 69 -0.405354 3 N px
184 -0.385850 7 N s 215 -0.346931 9 H s
46 0.322349 2 O pz 17 -0.320531 1 C pz
28 -0.312561 1 C dyz 191 0.307818 7 N pz
Vector 171 Occ=0.000000D+00 E= 3.791184D+00
MO Center= -1.5D-01, 3.6D-01, -2.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.040540 6 N s 97 1.983988 4 C s
159 -1.440021 6 N s 99 -1.424461 4 C py
156 1.328002 6 N px 126 1.287297 5 O s
184 1.197485 7 N s 25 1.072740 1 C dxy
68 -0.907183 3 N s 39 -0.798643 2 O s
Vector 172 Occ=0.000000D+00 E= 3.835397D+00
MO Center= -2.9D-01, 4.0D-02, -1.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.611397 3 N s 99 4.561972 4 C py
97 -4.454273 4 C s 69 4.061719 3 N px
126 -4.014761 5 O s 155 3.975640 6 N s
10 -3.593176 1 C s 72 3.403331 3 N s
156 -2.333822 6 N px 12 -2.279090 1 C py
Vector 173 Occ=0.000000D+00 E= 3.926184D+00
MO Center= 3.4D-01, 3.6D-01, 2.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.419605 7 N s 97 2.807518 4 C s
39 -2.790940 2 O s 12 -2.243703 1 C py
10 -2.210859 1 C s 188 2.005240 7 N s
111 -1.814290 4 C dxx 68 1.678133 3 N s
93 -1.632717 4 C s 112 -1.620704 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.963364D+00
MO Center= 9.8D-01, -2.1D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.228498 4 C s 99 -1.652601 4 C py
155 -1.502806 6 N s 126 1.248595 5 O s
156 1.204073 6 N px 183 -1.099493 7 N pz
72 -1.030114 3 N s 157 1.014037 6 N py
68 -0.993028 3 N s 69 -0.959679 3 N px
Vector 175 Occ=0.000000D+00 E= 4.033210D+00
MO Center= -3.5D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.343909 3 N s 184 -3.133865 7 N s
155 2.847068 6 N s 99 2.138627 4 C py
11 1.996438 1 C px 70 -1.957974 3 N py
12 -1.878707 1 C py 188 -1.795452 7 N s
69 1.629479 3 N px 97 -1.478523 4 C s
Vector 176 Occ=0.000000D+00 E= 4.051404D+00
MO Center= -4.0D-01, 1.7D-01, -2.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.811183 3 N s 39 -1.689453 2 O s
25 1.680187 1 C dxy 216 1.486264 9 H s
73 1.402820 3 N px 12 -1.259439 1 C py
69 1.189970 3 N px 71 1.088886 3 N pz
226 -1.023872 10 H s 97 -0.836064 4 C s
Vector 177 Occ=0.000000D+00 E= 4.071288D+00
MO Center= -4.3D-01, -1.4D-01, -1.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.310920 1 C dxy 10 1.989758 1 C s
68 -1.891103 3 N s 97 1.736031 4 C s
155 -1.466895 6 N s 99 -1.313476 4 C py
39 -1.300119 2 O s 226 -1.304404 10 H s
72 -1.266860 3 N s 156 1.222696 6 N px
Vector 178 Occ=0.000000D+00 E= 4.099904D+00
MO Center= 7.9D-01, 1.5D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.545559 3 N s 155 -1.517386 6 N s
12 1.423261 1 C py 156 1.399704 6 N px
98 1.355935 4 C px 39 1.323092 2 O s
99 -1.275800 4 C py 158 1.258384 6 N pz
126 1.161298 5 O s 97 1.070303 4 C s
Vector 179 Occ=0.000000D+00 E= 4.125885D+00
MO Center= 2.8D-01, 1.1D-01, 3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.326863 7 N s 157 2.668827 6 N py
39 -2.128163 2 O s 12 -1.846548 1 C py
98 -1.761237 4 C px 70 -1.394601 3 N py
186 1.368106 7 N py 188 1.263168 7 N s
25 1.228232 1 C dxy 82 -1.196705 3 N dxx
Vector 180 Occ=0.000000D+00 E= 4.171685D+00
MO Center= -4.2D-01, -9.1D-01, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.966335 3 N s 99 3.906702 4 C py
155 3.461982 6 N s 184 -3.439354 7 N s
159 3.318105 6 N s 126 -3.207872 5 O s
97 -3.007262 4 C s 188 -2.585020 7 N s
72 2.145750 3 N s 11 1.901202 1 C px
Vector 181 Occ=0.000000D+00 E= 4.220243D+00
MO Center= 4.3D-01, 1.6D-01, 7.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.823684 6 N s 68 3.298378 3 N s
184 2.141773 7 N s 93 -2.077104 4 C s
114 -2.014814 4 C dyy 69 1.906981 3 N px
111 -1.912888 4 C dxx 156 -1.901107 6 N px
101 1.876372 4 C s 159 -1.825179 6 N s
Vector 182 Occ=0.000000D+00 E= 4.312877D+00
MO Center= -6.7D-02, -4.7D-01, 7.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.880772 3 N s 97 -3.415806 4 C s
69 2.615033 3 N px 70 -2.559974 3 N py
11 2.507443 1 C px 39 2.380967 2 O s
155 2.130264 6 N s 10 -2.053908 1 C s
72 1.982383 3 N s 98 -1.868478 4 C px
Vector 183 Occ=0.000000D+00 E= 4.322720D+00
MO Center= -3.4D-01, 2.5D-01, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.808869 4 C s 68 -4.238673 3 N s
114 3.179481 4 C dyy 156 3.144138 6 N px
69 -3.096696 3 N px 155 -2.830985 6 N s
99 -2.803599 4 C py 184 -2.055606 7 N s
11 1.735551 1 C px 39 1.544106 2 O s
Vector 184 Occ=0.000000D+00 E= 4.868876D+00
MO Center= 1.1D-01, -5.3D-02, 4.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.301841 3 N dyz 184 -0.917510 7 N s
167 0.903638 6 N dyz 86 -0.891927 3 N dyz
196 0.817453 7 N dyz 173 -0.780612 6 N dyz
194 0.720409 7 N dxz 202 -0.685041 7 N dyz
11 0.600185 1 C px 200 -0.568935 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.906735D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.164818 6 N dxz 184 -1.093625 7 N s
194 1.015338 7 N dxz 167 -1.008828 6 N dyz
171 -0.877508 6 N dxz 155 -0.793828 6 N s
200 -0.754069 7 N dxz 173 0.691227 6 N dyz
69 -0.617666 3 N px 98 0.603527 4 C px
Vector 186 Occ=0.000000D+00 E= 4.913764D+00
MO Center= 6.3D-01, -5.7D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.565301 7 N s 6 -3.109382 1 C s
24 -2.510647 1 C dxx 27 -2.008816 1 C dyy
185 -1.937233 7 N px 68 -1.858610 3 N s
181 -1.862709 7 N px 7 -1.653269 1 C px
198 1.657368 7 N dxx 10 1.574699 1 C s
Vector 187 Occ=0.000000D+00 E= 4.951211D+00
MO Center= 6.3D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.572966 7 N dyz 202 -1.213672 7 N dyz
10 -0.958782 1 C s 194 -0.776782 7 N dxz
80 -0.645299 3 N dyz 86 0.643783 3 N dyz
28 0.533746 1 C dyz 200 0.532689 7 N dxz
68 0.478453 3 N s 6 0.473483 1 C s
Vector 188 Occ=0.000000D+00 E= 4.974136D+00
MO Center= 1.3D-01, 9.5D-02, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.157985 4 C s 10 2.896969 1 C s
155 2.583352 6 N s 184 -2.327732 7 N s
93 1.501703 4 C s 66 -1.324260 3 N py
95 -1.220516 4 C py 157 -1.174929 6 N py
83 -1.146503 3 N dxy 186 -1.116341 7 N py
Vector 189 Occ=0.000000D+00 E= 5.001859D+00
MO Center= 1.7D-01, 3.0D-01, 3.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.581437 1 C s 167 1.163406 6 N dyz
97 -1.148920 4 C s 80 -1.000041 3 N dyz
173 -0.967196 6 N dyz 86 0.822081 3 N dyz
84 0.689283 3 N dxz 225 -0.692647 10 H s
78 -0.678451 3 N dxz 155 0.663040 6 N s
Vector 190 Occ=0.000000D+00 E= 5.031795D+00
MO Center= -7.3D-01, -7.5D-02, -8.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.528786 3 N dxz 84 -1.408826 3 N dxz
184 -1.216988 7 N s 68 -1.164347 3 N s
10 1.137707 1 C s 69 -0.941737 3 N px
80 -0.681423 3 N dyz 86 0.598378 3 N dyz
215 -0.563948 9 H s 28 0.537696 1 C dyz
Vector 191 Occ=0.000000D+00 E= 5.073034D+00
MO Center= 5.9D-01, 3.2D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.367320 6 N dxz 68 -1.272238 3 N s
171 -1.278471 6 N dxz 10 1.233507 1 C s
200 0.997118 7 N dxz 194 -0.982269 7 N dxz
184 -0.935786 7 N s 155 -0.689725 6 N s
26 0.664136 1 C dxz 97 0.647003 4 C s
Vector 192 Occ=0.000000D+00 E= 5.091325D+00
MO Center= 1.4D-01, 3.2D-01, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.111323 3 N s 184 3.690619 7 N s
97 -2.529816 4 C s 188 -2.427907 7 N s
157 2.262120 6 N py 159 2.252529 6 N s
10 -2.167293 1 C s 186 1.859157 7 N py
126 1.521873 5 O s 155 -1.527206 6 N s
Vector 193 Occ=0.000000D+00 E= 5.108689D+00
MO Center= -6.9D-01, -1.3D+00, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.265790 2 O pz 155 -1.073761 6 N s
34 -1.026941 2 O pz 42 -0.817225 2 O pz
10 0.798357 1 C s 188 -0.713727 7 N s
84 -0.696817 3 N dxz 78 0.683276 3 N dxz
184 -0.630111 7 N s 25 0.589340 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.122170D+00
MO Center= -1.8D-01, 1.5D-01, -1.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.605732 7 N s 10 2.488847 1 C s
155 -1.712247 6 N s 215 1.683216 9 H s
65 1.192830 3 N px 82 -1.047796 3 N dxx
97 1.003170 4 C s 25 0.959855 1 C dxy
69 0.879205 3 N px 6 -0.856758 1 C s
Vector 195 Occ=0.000000D+00 E= 5.154278D+00
MO Center= 6.5D-01, 1.2D-01, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.500733 3 N s 170 2.192968 6 N dxy
157 -1.975439 6 N py 155 -1.901264 6 N s
126 -1.761578 5 O s 101 -1.748773 4 C s
14 1.667804 1 C s 39 1.544048 2 O s
98 1.524603 4 C px 93 1.400640 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206035D+00
MO Center= -2.6D-01, 2.0D+00, -2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.436691 5 O pz 121 -1.161099 5 O pz
184 -1.014776 7 N s 68 -0.868189 3 N s
129 -0.853911 5 O pz 133 0.494251 5 O pz
104 -0.468184 4 C pz 12 0.456636 1 C py
171 0.453761 6 N dxz 6 0.451435 1 C s
Vector 197 Occ=0.000000D+00 E= 5.227635D+00
MO Center= 1.4D-01, 1.5D-01, 2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.488922 7 N s 68 2.034124 3 N s
126 1.946332 5 O s 12 -1.838448 1 C py
170 -1.829966 6 N dxy 185 -1.733633 7 N px
83 -1.588868 3 N dxy 199 -1.474547 7 N dxy
99 -1.366978 4 C py 6 -1.334191 1 C s
Vector 198 Occ=0.000000D+00 E= 5.275914D+00
MO Center= 7.0D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.818438 6 N s 184 -5.745004 7 N s
186 -2.364363 7 N py 39 1.960781 2 O s
12 1.918790 1 C py 159 -1.783749 6 N s
11 1.724728 1 C px 199 1.598967 7 N dxy
193 -1.320460 7 N dxy 97 -1.208079 4 C s
Vector 199 Occ=0.000000D+00 E= 5.298352D+00
MO Center= -4.3D-01, -3.8D-02, -4.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.698222 6 N s 188 -3.480740 7 N s
101 -3.305757 4 C s 155 -3.170532 6 N s
68 -3.094070 3 N s 83 -2.920699 3 N dxy
14 2.843435 1 C s 99 -2.158043 4 C py
93 1.997729 4 C s 186 1.650463 7 N py
Vector 200 Occ=0.000000D+00 E= 5.327565D+00
MO Center= 5.5D-01, 2.1D-01, 9.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.372473 6 N s 184 -2.220862 7 N s
99 1.844133 4 C py 126 -1.425014 5 O s
156 -1.241759 6 N px 98 -1.017431 4 C px
130 -0.996623 5 O s 159 0.988874 6 N s
112 0.947860 4 C dxy 170 -0.948718 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.392131D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.082048 7 N s 10 1.922384 1 C s
159 1.548447 6 N s 14 1.313436 1 C s
216 -1.189109 9 H s 6 -1.110124 1 C s
85 1.108905 3 N dyy 123 -1.078207 5 O px
24 -1.070467 1 C dxx 73 -1.065842 3 N px
Vector 202 Occ=0.000000D+00 E= 5.591535D+00
MO Center= 7.8D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.567063 7 N s 155 -3.806349 6 N s
159 2.937952 6 N s 25 2.660196 1 C dxy
188 -2.659368 7 N s 180 -1.911568 7 N s
97 -1.749860 4 C s 101 -1.706797 4 C s
225 1.668466 10 H s 203 -1.472558 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.749720D+00
MO Center= 1.9D-03, 3.0D-01, -4.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.660380 7 N s 159 -2.636824 6 N s
72 2.417965 3 N s 215 2.425584 9 H s
112 -2.322811 4 C dxy 65 1.758098 3 N px
225 -1.763906 10 H s 152 1.717122 6 N px
68 -1.448012 3 N s 69 1.449956 3 N px
Vector 204 Occ=0.000000D+00 E= 5.792014D+00
MO Center= 1.6D-01, -1.4D-03, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.241504 4 C s 114 -1.617668 4 C dyy
99 -1.474203 4 C py 12 1.460910 1 C py
126 1.402188 5 O s 156 1.319648 6 N px
82 1.233282 3 N dxx 215 -1.201835 9 H s
69 -1.167936 3 N px 226 -1.144233 10 H s
Vector 205 Occ=0.000000D+00 E= 5.795557D+00
MO Center= -2.3D-01, -7.5D-01, 7.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.199311 7 N s 112 2.166326 4 C dxy
68 -1.805370 3 N s 159 1.600333 6 N s
25 1.493169 1 C dxy 83 -1.487295 3 N dxy
69 -1.448545 3 N px 10 1.398973 1 C s
94 -1.376053 4 C px 170 -1.319520 6 N dxy
Vector 206 Occ=0.000000D+00 E= 5.960200D+00
MO Center= -1.5D-01, -5.7D-01, 6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.587236 6 N s 27 -2.131137 1 C dyy
68 1.746148 3 N s 7 1.601948 1 C px
112 1.442569 4 C dxy 11 1.430706 1 C px
184 -1.430225 7 N s 114 -1.405756 4 C dyy
72 1.332712 3 N s 170 1.315132 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.991460D+00
MO Center= -8.0D-02, 3.3D-01, -1.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.709307 3 N s 215 -3.222454 9 H s
225 2.811289 10 H s 155 -2.463779 6 N s
82 2.125710 3 N dxx 170 -1.706540 6 N dxy
159 1.550438 6 N s 156 -1.499102 6 N px
221 -1.481056 9 H px 72 -1.392571 3 N s
Vector 208 Occ=0.000000D+00 E= 6.285430D+00
MO Center= -5.9D-01, -1.4D+00, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.520247 1 C dxy 37 -1.998120 2 O py
8 -1.585351 1 C py 27 1.457197 1 C dyy
54 -1.343516 2 O dxy 7 -1.247874 1 C px
93 1.248057 4 C s 155 -1.229715 6 N s
101 -1.176309 4 C s 33 1.132065 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614672D+00
MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.512625 4 C dyy 95 2.880229 4 C py
124 2.383969 5 O py 93 2.091881 4 C s
25 -1.763521 1 C dxy 143 -1.704413 5 O dyy
155 -1.661438 6 N s 126 -1.643884 5 O s
112 -1.523927 4 C dxy 128 1.487413 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841749D+00
MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.682593 5 O dxz 142 -0.875450 5 O dxz
49 0.642360 2 O dxz 113 0.425892 4 C dxz
138 0.397054 5 O dyz 51 -0.390455 2 O dyz
55 -0.379716 2 O dxz 134 -0.257363 5 O dxx
57 0.234641 2 O dyz 139 0.225920 5 O dzz
Vector 211 Occ=0.000000D+00 E= 6.863531D+00
MO Center= -8.2D-01, -1.4D+00, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.597311 2 O dxz 55 -0.966665 2 O dxz
136 -0.755289 5 O dxz 51 -0.606272 2 O dyz
142 0.404243 5 O dxz 57 0.379479 2 O dyz
26 0.336712 1 C dxz 52 0.318578 2 O dzz
28 -0.285436 1 C dyz 47 -0.262404 2 O dxx
Vector 212 Occ=0.000000D+00 E= 6.910324D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.416977 4 C dyy 126 -1.002914 5 O s
134 -0.925690 5 O dxx 95 0.884420 4 C py
112 -0.865937 4 C dxy 139 0.868426 5 O dzz
93 0.681146 4 C s 99 0.680037 4 C py
124 0.656352 5 O py 159 0.650951 6 N s
Vector 213 Occ=0.000000D+00 E= 6.931956D+00
MO Center= -9.1D-01, -2.1D+00, 9.2D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.796864 2 O dyz 57 -1.216636 2 O dyz
49 0.779193 2 O dxz 28 -0.632704 1 C dyz
55 -0.514736 2 O dxz 26 -0.449038 1 C dxz
42 -0.348360 2 O pz 215 0.305181 9 H s
84 0.237010 3 N dxz 48 -0.213426 2 O dxy
Vector 214 Occ=0.000000D+00 E= 7.088090D+00
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.918768 5 O dyz 144 -1.425906 5 O dyz
115 -1.034389 4 C dyz 129 0.530982 5 O pz
135 -0.339291 5 O dxy 136 -0.333347 5 O dxz
171 0.268244 6 N dxz 141 0.258680 5 O dxy
142 0.249468 5 O dxz 84 -0.237508 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.181556D+00
MO Center= -9.0D-01, -2.0D+00, 9.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.570034 2 O s 40 1.893542 2 O px
27 -1.653579 1 C dyy 205 -1.599557 8 H s
184 1.427331 7 N s 47 -1.057571 2 O dxx
25 1.051731 1 C dxy 6 -1.029568 1 C s
159 -0.967267 6 N s 58 -0.948122 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.293731D+00
MO Center= -6.9D-01, -4.4D-01, -2.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.127628 2 O s 126 3.082874 5 O s
41 1.479588 2 O py 159 -1.449559 6 N s
128 -1.430328 5 O py 24 -1.358942 1 C dxx
114 -1.275430 4 C dyy 111 -1.261232 4 C dxx
6 -1.150972 1 C s 25 -1.136706 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308415D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.644579 4 C dxy 135 -1.800168 5 O dxy
141 1.715014 5 O dxy 127 -0.992563 5 O px
184 -0.898034 7 N s 151 0.679987 6 N s
111 -0.642451 4 C dxx 159 0.644897 6 N s
64 -0.587836 3 N s 169 0.571421 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.358759D+00
MO Center= -6.0D-01, 2.1D-01, -7.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.907372 5 O s 39 5.398683 2 O s
99 2.732721 4 C py 114 2.652592 4 C dyy
128 2.521988 5 O py 12 2.501076 1 C py
184 -1.599366 7 N s 93 1.476004 4 C s
24 -1.453562 1 C dxx 111 1.329582 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.442786D+00
MO Center= -8.9D-01, -1.7D+00, 6.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.164269 7 N s 126 2.971198 5 O s
159 -2.733417 6 N s 101 2.575221 4 C s
41 -2.496133 2 O py 54 -2.273986 2 O dxy
11 -2.235091 1 C px 14 -2.219617 1 C s
184 2.075876 7 N s 48 1.964058 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782566D+00
MO Center= -2.8D-01, -7.9D-01, 6.8D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.206822 1 C s 6 5.583129 1 C s
97 3.468916 4 C s 18 -3.085643 1 C dxx
23 -3.086841 1 C dzz 21 -3.051861 1 C dyy
24 -2.959163 1 C dxx 27 -2.941460 1 C dyy
29 -2.898181 1 C dzz 2 -1.758257 1 C s
Vector 221 Occ=0.000000D+00 E= 8.875112D+00
MO Center= -1.2D-01, 1.1D+00, -9.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.073552 4 C s 93 5.465518 4 C s
159 -3.567190 6 N s 114 -3.208516 4 C dyy
188 3.081469 7 N s 108 -3.063673 4 C dyy
110 -3.023042 4 C dzz 105 -2.993658 4 C dxx
116 -2.850212 4 C dzz 111 -2.794590 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273121D+01
MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.170763 7 N s 155 -5.953164 6 N s
188 -5.029081 7 N s 180 4.908343 7 N s
159 4.480518 6 N s 151 -3.856141 6 N s
14 2.697466 1 C s 197 -2.501006 7 N dzz
192 -2.487744 7 N dxx 195 -2.428193 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281388D+01
MO Center= -9.6D-01, 1.6D-01, -1.4D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.644760 3 N s 64 6.403904 3 N s
81 -3.266403 3 N dzz 79 -3.219746 3 N dyy
76 -3.190381 3 N dxx 82 -3.041208 3 N dxx
85 -2.945656 3 N dyy 87 -2.800563 3 N dzz
72 -2.012082 3 N s 60 -1.878044 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288187D+01
MO Center= 1.0D+00, 3.6D-02, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.276488 6 N s 151 5.206149 6 N s
180 4.600037 7 N s 184 3.888521 7 N s
166 -2.540414 6 N dyy 168 -2.496662 6 N dzz
163 -2.455842 6 N dxx 172 -2.165618 6 N dyy
195 -2.127993 7 N dyy 169 -2.094730 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767176D+01
MO Center= -8.6D-01, -1.6D+00, 5.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.173866 2 O s 39 6.150711 2 O s
47 -3.113669 2 O dxx 50 -3.106023 2 O dyy
52 -3.120493 2 O dzz 122 2.817452 5 O s
56 -2.639145 2 O dyy 58 -2.618331 2 O dzz
43 -2.596823 2 O s 53 -2.608232 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777551D+01
MO Center= -4.1D-01, 1.8D+00, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.967293 5 O s 122 6.937998 5 O s
39 -3.247508 2 O s 137 -3.127008 5 O dyy
134 -3.106006 5 O dxx 139 -3.112818 5 O dzz
99 -3.011807 4 C py 140 -2.774775 5 O dxx
145 -2.760913 5 O dzz 155 -2.706986 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579009D+01
MO Center= -1.0D-01, 1.1D+00, -9.7D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.301649 4 C s 93 5.069094 4 C s
89 -4.483438 4 C s 159 -4.046263 6 N s
111 -3.340545 4 C dxx 116 -3.327403 4 C dzz
188 3.332907 7 N s 114 -3.251005 4 C dyy
110 -2.824794 4 C dzz 105 -2.733445 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587224D+01
MO Center= -2.9D-01, -8.5D-01, 7.5D-02, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.752726 1 C s 6 5.226704 1 C s
2 -4.494957 1 C s 97 3.884249 4 C s
29 -3.308991 1 C dzz 27 -3.203484 1 C dyy
24 -3.129711 1 C dxx 23 -2.835091 1 C dzz
18 -2.719646 1 C dxx 21 -2.704737 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024530D+01
MO Center= 7.1D-01, -3.5D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.907769 7 N s 180 4.265024 7 N s
188 -3.744334 7 N s 176 -3.545675 7 N s
68 3.264906 3 N s 155 3.131740 6 N s
151 2.594372 6 N s 201 -2.203990 7 N dyy
203 -2.141495 7 N dzz 175 2.110632 7 N s
Vector 230 Occ=0.000000D+00 E= 5.117575D+01
MO Center= 7.6D-01, 5.2D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.254029 6 N s 184 -6.929344 7 N s
188 5.266475 7 N s 159 -4.887331 6 N s
68 3.895114 3 N s 147 -3.234361 6 N s
151 3.159181 6 N s 180 -2.747702 7 N s
176 2.663100 7 N s 101 2.621606 4 C s
Vector 231 Occ=0.000000D+00 E= 5.132982D+01
MO Center= -4.3D-01, 2.8D-01, -6.9D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.076041 3 N s 155 -4.364336 6 N s
64 4.141861 3 N s 159 3.912058 6 N s
60 -3.855917 3 N s 82 -2.904920 3 N dxx
72 -2.846895 3 N s 85 -2.727925 3 N dyy
87 -2.539991 3 N dzz 151 -2.539117 6 N s
Vector 232 Occ=0.000000D+00 E= 6.706781D+01
MO Center= -5.8D-01, 5.8D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.682415 5 O s 122 3.958700 5 O s
39 3.657333 2 O s 35 3.384888 2 O s
118 -3.353741 5 O s 31 -2.758590 2 O s
117 2.098909 5 O s 43 -1.989315 2 O s
140 -1.973989 5 O dxx 145 -1.970735 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741511D+01
MO Center= -7.0D-01, -3.1D-01, -3.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.911569 5 O s 39 5.845833 2 O s
35 3.951262 2 O s 31 -3.381336 2 O s
122 -3.079757 5 O s 184 -3.044008 7 N s
118 2.771897 5 O s 99 2.719163 4 C py
155 2.578103 6 N s 30 2.105038 2 O s
center of mass
--------------
x = -0.20004451 y = 0.11239215 z = 0.01655107
moments of inertia (a.u.)
------------------
797.222956533248 -71.436637463752 -27.715038129600
-71.436637463752 249.047228935418 64.299552050005
-27.715038129600 64.299552050005 1025.945085738110
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.047215 5.164278 5.164278 -10.375771
1 0 1 0 -1.299084 -2.766887 -2.766887 4.234691
1 0 0 1 0.121285 -0.451381 -0.451381 1.024047
2 2 0 0 -25.444938 -80.553505 -80.553505 135.662072
2 1 1 0 2.245328 -18.188591 -18.188591 38.622511
2 1 0 1 -0.039518 -7.415807 -7.415807 14.792097
2 0 2 0 -33.137916 -221.824851 -221.824851 410.511786
2 0 1 1 0.343431 16.808589 16.808589 -33.273746
2 0 0 2 -30.216205 -17.777452 -17.777452 5.338698
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.566005 -1.840415 0.160107 -0.002080 -0.001937 0.002500
2 O -1.747714 -4.060741 0.189149 -0.000305 0.002442 -0.001290
3 N -1.892860 0.324948 -0.276737 0.000936 0.001526 -0.001691
4 C -0.187125 2.354877 -0.205460 0.000249 0.001844 -0.001985
5 O -0.633990 4.573743 -0.460234 -0.000131 -0.001055 0.001131
6 N 2.041714 1.136953 0.264562 -0.000742 -0.000180 0.000706
7 N 1.811885 -1.468464 0.452612 0.000280 -0.000037 -0.000217
8 H -0.504651 -5.359193 0.514278 0.001595 -0.002152 0.000474
9 H -3.779050 0.501989 -0.396075 -0.000085 -0.000332 0.000749
10 H 3.755162 1.947046 0.263580 0.000282 -0.000117 -0.000377
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 15.57 |
----------------------------------------
| WALL | 0.01 | 15.59 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 19 -392.70900270 -4.3D-06 0.00271 0.00055 0.01325 0.04681 2079.7
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 1.33108 -0.00088
2 Stretch 1 3 1.36361 0.00096
3 Stretch 1 7 1.28300 0.00002
4 Stretch 2 8 0.96666 0.00271
5 Stretch 3 4 1.40359 0.00005
6 Stretch 3 9 1.00450 0.00001
7 Stretch 4 5 1.20531 -0.00113
8 Stretch 4 6 1.36687 0.00021
9 Stretch 6 7 1.38765 0.00033
10 Stretch 6 10 1.00295 0.00020
11 Bend 1 2 8 108.04712 0.00032
12 Bend 1 3 4 107.90349 0.00024
13 Bend 1 3 9 126.91835 -0.00036
14 Bend 1 7 6 103.28135 0.00013
15 Bend 2 1 3 120.11908 0.00066
16 Bend 2 1 7 126.49724 -0.00018
17 Bend 3 1 7 113.36263 -0.00049
18 Bend 3 4 5 128.05166 -0.00002
19 Bend 3 4 6 101.47526 -0.00022
20 Bend 4 3 9 124.70293 0.00010
21 Bend 4 6 7 113.94764 0.00034
22 Bend 4 6 10 125.34235 -0.00011
23 Bend 5 4 6 130.46428 0.00024
24 Bend 7 6 10 120.26133 -0.00023
25 Torsion 1 3 4 5 -178.61713 0.00032
26 Torsion 1 3 4 6 0.38551 0.00006
27 Torsion 1 7 6 4 -1.53318 -0.00009
28 Torsion 1 7 6 10 -174.24942 -0.00005
29 Torsion 2 1 3 4 -179.88378 0.00022
30 Torsion 2 1 3 9 7.78212 0.00041
31 Torsion 2 1 7 6 -179.91498 -0.00024
32 Torsion 3 1 2 8 179.65847 -0.00019
33 Torsion 3 1 7 6 1.76658 0.00011
34 Torsion 3 4 6 7 0.69165 0.00001
35 Torsion 3 4 6 10 172.97652 -0.00004
36 Torsion 4 3 1 7 -1.44654 -0.00012
37 Torsion 5 4 3 9 -6.07087 0.00009
38 Torsion 5 4 6 7 179.65935 -0.00026
39 Torsion 5 4 6 10 -8.05577 -0.00031
40 Torsion 6 4 3 9 172.93177 -0.00017
41 Torsion 7 1 2 8 1.44316 0.00020
42 Torsion 7 1 3 9 -173.78063 0.00007
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2081.0
Time prior to 1st pass: 2081.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7089670357 -6.95D+02 1.46D-04 3.84D-04 2087.9
d= 0,ls=0.0,diis 2 -392.7090219308 -5.49D-05 1.92D-05 1.00D-05 2094.6
d= 0,ls=0.0,diis 3 -392.7090242112 -2.28D-06 4.58D-06 2.51D-06 2101.3
d= 0,ls=0.0,diis 4 -392.7090244190 -2.08D-07 2.38D-06 7.42D-07 2107.9
Total DFT energy = -392.709024418990
One electron energy = -1134.658216925108
Coulomb energy = 488.995361454497
Exchange-Corr. energy = -49.824438117197
Nuclear repulsion energy = 302.778269168818
Numeric. integr. density = 51.999986484109
Total iterative time = 27.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970467D+01
MO Center= -9.2D-01, -2.1D+00, 9.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464393 2 O s
39 0.025259 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960255D+01
MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464457 5 O s
126 0.029929 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482360D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560328 6 N s 147 0.458883 6 N s
155 0.039542 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481957D+01
MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560311 3 N s 60 0.458891 3 N s
68 0.038047 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479206D+01
MO Center= 9.6D-01, -7.8D-01, 2.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.040988 7 N s 188 -0.029097 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069530D+01
MO Center= -3.0D-01, -9.7D-01, 7.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453219 1 C s
10 0.069655 1 C s 6 0.028119 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069092D+01
MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566500 4 C s 89 0.453287 4 C s
97 0.068679 4 C s 93 0.026729 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260501D+00
MO Center= -4.7D-01, -1.4D+00, 9.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404866 2 O s 39 0.249489 2 O s
6 0.212181 1 C s 64 0.153229 3 N s
180 0.142514 7 N s 31 -0.138165 2 O s
151 0.128420 6 N s 10 0.097809 1 C s
93 0.091534 4 C s 2 -0.088556 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209703D+00
MO Center= -1.2D-01, 1.6D-01, -2.8D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.273070 2 O s 151 -0.229388 6 N s
122 -0.226694 5 O s 93 -0.210443 4 C s
39 0.198368 2 O s 126 -0.173474 5 O s
64 -0.164054 3 N s 180 -0.129538 7 N s
97 -0.095299 4 C s 31 -0.093289 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147927D+00
MO Center= -2.8D-02, 1.2D+00, -8.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.395325 5 O s 126 0.263397 5 O s
180 -0.198967 7 N s 151 -0.165230 6 N s
118 -0.136157 5 O s 35 0.126532 2 O s
93 0.113679 4 C s 95 0.113814 4 C py
91 0.096604 4 C py 6 -0.089779 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047709D+00
MO Center= -3.3D-01, 1.2D-01, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419057 3 N s 151 -0.235303 6 N s
68 0.184017 3 N s 180 -0.173520 7 N s
60 -0.144048 3 N s 155 -0.123215 6 N s
184 -0.096604 7 N s 59 -0.092800 3 N s
147 0.082868 6 N s 6 0.075038 1 C s
Vector 12 Occ=2.000000D+00 E=-9.399449D-01
MO Center= 5.3D-01, 1.9D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301578 6 N s 180 -0.297744 7 N s
6 -0.216641 1 C s 122 -0.139365 5 O s
155 0.138974 6 N s 93 0.135690 4 C s
184 -0.119907 7 N s 35 0.112676 2 O s
147 -0.101276 6 N s 176 0.100453 7 N s
Vector 13 Occ=2.000000D+00 E=-7.755415D-01
MO Center= -2.0D-01, -3.9D-01, 3.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213269 4 C s 37 -0.178485 2 O py
66 0.153948 3 N py 152 -0.140368 6 N px
6 -0.136531 1 C s 7 0.129893 1 C px
33 -0.120191 2 O py 41 -0.117443 2 O py
225 -0.116674 10 H s 151 -0.114952 6 N s
Vector 14 Occ=2.000000D+00 E=-7.557448D-01
MO Center= -3.0D-01, -1.7D-01, 8.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.237948 1 C s 180 -0.167659 7 N s
65 0.156106 3 N px 93 0.152110 4 C s
215 -0.144306 9 H s 37 0.142060 2 O py
64 -0.139431 3 N s 152 -0.129134 6 N px
68 -0.113632 3 N s 153 0.114031 6 N py
Vector 15 Occ=2.000000D+00 E=-6.628517D-01
MO Center= -2.9D-01, -4.3D-01, 2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.198116 1 C py 66 -0.157785 3 N py
93 -0.149876 4 C s 182 0.146488 7 N py
153 -0.142066 6 N py 37 -0.129696 2 O py
4 0.128475 1 C py 65 0.128599 3 N px
126 0.122989 5 O s 215 -0.119841 9 H s
Vector 16 Occ=2.000000D+00 E=-6.348557D-01
MO Center= -1.2D-01, -6.4D-01, 7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213069 2 O py 153 -0.163148 6 N py
66 0.145679 3 N py 33 0.143213 2 O py
41 0.141963 2 O py 205 -0.133536 8 H s
8 -0.124073 1 C py 93 0.113315 4 C s
94 -0.113401 4 C px 149 -0.106964 6 N py
Vector 17 Occ=2.000000D+00 E=-6.021260D-01
MO Center= -7.6D-03, 2.5D-01, -7.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.191501 6 N px 65 0.174616 3 N px
225 0.141715 10 H s 215 -0.132134 9 H s
94 -0.128720 4 C px 148 0.128800 6 N px
9 -0.124166 1 C pz 96 -0.119354 4 C pz
61 0.116458 3 N px 67 -0.101561 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.904635D-01
MO Center= -8.0D-02, 5.4D-02, 1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.146209 6 N px 94 -0.143999 4 C px
9 0.143034 1 C pz 67 0.139976 3 N pz
65 0.133601 3 N px 38 0.130805 2 O pz
154 0.121950 6 N pz 42 0.112071 2 O pz
71 0.111242 3 N pz 183 0.110145 7 N pz
Vector 19 Occ=2.000000D+00 E=-5.336454D-01
MO Center= -4.9D-01, 8.1D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.266958 5 O s 124 0.254794 5 O py
36 0.217331 2 O px 122 0.208569 5 O s
120 0.180482 5 O py 95 -0.176907 4 C py
40 0.168926 2 O px 128 0.162326 5 O py
32 0.148181 2 O px 93 -0.147208 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119730D-01
MO Center= -4.1D-01, -4.5D-01, 9.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.298560 2 O pz 42 0.261490 2 O pz
34 0.199508 2 O pz 96 -0.182219 4 C pz
125 -0.150783 5 O pz 154 -0.133171 6 N pz
129 -0.128483 5 O pz 9 0.116391 1 C pz
92 -0.114921 4 C pz 158 -0.113260 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.111368D-01
MO Center= -4.5D-01, -3.3D-01, 1.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.274885 2 O px 40 0.215657 2 O px
39 -0.202523 2 O s 32 0.187272 2 O px
124 -0.182647 5 O py 126 -0.149364 5 O s
35 -0.130708 2 O s 120 -0.129917 5 O py
122 -0.130543 5 O s 95 0.128354 4 C py
Vector 22 Occ=2.000000D+00 E=-4.297718D-01
MO Center= 2.1D-01, 4.0D-01, 3.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.223061 5 O pz 183 -0.222043 7 N pz
129 0.188936 5 O pz 154 -0.183824 6 N pz
187 -0.182739 7 N pz 38 0.158112 2 O pz
158 -0.155314 6 N pz 121 0.149359 5 O pz
42 0.145159 2 O pz 179 -0.143807 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.259811D-01
MO Center= 7.8D-01, -3.0D-01, 1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.254181 7 N px 180 0.252649 7 N s
185 0.215277 7 N px 184 0.212506 7 N s
177 0.178406 7 N px 182 -0.173501 7 N py
186 -0.152705 7 N py 6 -0.140961 1 C s
123 0.133062 5 O px 151 -0.128976 6 N s
Vector 24 Occ=2.000000D+00 E=-3.944203D-01
MO Center= -5.2D-01, 9.4D-02, -7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324469 3 N pz 71 0.299497 3 N pz
63 0.208586 3 N pz 154 -0.173632 6 N pz
38 -0.172337 2 O pz 42 -0.162056 2 O pz
158 -0.159897 6 N pz 125 -0.131890 5 O pz
34 -0.115286 2 O pz 129 -0.114576 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.573188D-01
MO Center= -1.1D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362210 5 O px 127 0.329349 5 O px
119 0.245854 5 O px 184 -0.146610 7 N s
159 -0.144232 6 N s 112 0.142804 4 C dxy
66 0.128326 3 N py 182 0.108479 7 N py
153 -0.094347 6 N py 152 0.090091 6 N px
Vector 26 Occ=2.000000D+00 E=-2.907125D-01
MO Center= 3.1D-01, 2.9D-01, 5.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245307 6 N pz 154 0.236370 6 N pz
183 -0.228511 7 N pz 187 -0.225009 7 N pz
125 -0.213907 5 O pz 129 -0.198452 5 O pz
9 -0.164128 1 C pz 13 -0.155804 1 C pz
150 0.154387 6 N pz 179 -0.150544 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.162708D-02
MO Center= -6.9D-01, -2.3D+00, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.835535 4 C s 207 -1.716480 8 H s
188 1.531286 7 N s 16 -1.475209 1 C py
14 -1.421580 1 C s 72 1.233411 3 N s
217 -0.964699 9 H s 103 -0.606906 4 C py
73 -0.446852 3 N px 227 -0.445862 10 H s
Vector 28 Occ=0.000000D+00 E= 6.601496D-03
MO Center= 2.7D-01, -3.9D-01, 9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.593913 8 H s 227 -1.479697 10 H s
217 -1.325680 9 H s 16 1.064865 1 C py
188 0.995118 7 N s 160 0.691860 6 N px
161 0.520453 6 N py 226 -0.515475 10 H s
73 -0.484327 3 N px 130 0.454786 5 O s
Vector 29 Occ=0.000000D+00 E= 1.169217D-02
MO Center= 2.0D-01, 4.5D-01, -9.6D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.165468 9 H s 227 -2.158970 10 H s
188 1.941025 7 N s 14 -1.602582 1 C s
101 1.533625 4 C s 160 1.502444 6 N px
73 1.466219 3 N px 159 -1.449125 6 N s
16 -0.954990 1 C py 216 0.722726 9 H s
Vector 30 Occ=0.000000D+00 E= 4.140007D-02
MO Center= -2.7D-01, -3.9D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.588015 1 C pz 73 0.976947 3 N px
104 0.971602 4 C pz 160 0.734730 6 N px
75 -0.650489 3 N pz 216 0.563910 9 H s
72 0.555094 3 N s 101 -0.487150 4 C s
10 -0.441078 1 C s 16 0.425939 1 C py
Vector 31 Occ=0.000000D+00 E= 5.149148D-02
MO Center= -1.2D-01, -1.6D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.338251 1 C s 101 4.999364 4 C s
72 -3.400012 3 N s 188 -3.122455 7 N s
97 1.891341 4 C s 10 1.821356 1 C s
217 -1.643611 9 H s 227 -1.589564 10 H s
159 -1.493149 6 N s 130 -1.401714 5 O s
Vector 32 Occ=0.000000D+00 E= 5.983843D-02
MO Center= -1.1D+00, 8.8D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.684361 4 C py 101 3.601388 4 C s
16 -2.985408 1 C py 159 -2.672296 6 N s
72 -2.341266 3 N s 15 -2.305723 1 C px
130 2.160053 5 O s 43 -2.081885 2 O s
207 -1.920375 8 H s 10 1.429537 1 C s
Vector 33 Occ=0.000000D+00 E= 6.224812D-02
MO Center= 3.9D-01, -3.7D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.974009 7 N s 15 -4.333726 1 C px
159 -2.791260 6 N s 72 -2.169273 3 N s
16 2.063665 1 C py 101 1.742990 4 C s
102 1.711398 4 C px 217 -1.617351 9 H s
130 -1.535702 5 O s 207 1.301586 8 H s
Vector 34 Occ=0.000000D+00 E= 7.008634D-02
MO Center= 2.0D-01, -4.0D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.107339 4 C s 14 0.800786 1 C s
72 -0.786014 3 N s 13 -0.674118 1 C pz
159 -0.609499 6 N s 191 0.544578 7 N pz
187 0.369049 7 N pz 217 -0.368807 9 H s
97 0.346846 4 C s 9 -0.324140 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.361782D-02
MO Center= -3.5D-01, 3.6D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.031598 1 C pz 104 -1.702025 4 C pz
160 -0.881227 6 N px 159 0.792219 6 N s
191 -0.740390 7 N pz 101 -0.691800 4 C s
100 0.470986 4 C pz 226 0.468036 10 H s
73 -0.454566 3 N px 75 -0.410338 3 N pz
Vector 36 Occ=0.000000D+00 E= 9.116883D-02
MO Center= -2.7D-01, 9.3D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.879501 4 C pz 17 -0.991388 1 C pz
162 -0.782411 6 N pz 159 0.731660 6 N s
14 0.703484 1 C s 133 -0.665451 5 O pz
188 -0.622669 7 N s 100 0.549935 4 C pz
103 0.543051 4 C py 191 0.542745 7 N pz
Vector 37 Occ=0.000000D+00 E= 9.646870D-02
MO Center= 9.8D-03, -7.9D-01, 9.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.123259 7 N s 72 6.724015 3 N s
14 5.166612 1 C s 159 4.505600 6 N s
16 -4.463280 1 C py 101 -3.746064 4 C s
207 -3.712394 8 H s 103 3.447022 4 C py
43 -3.060115 2 O s 102 2.949670 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089469D-01
MO Center= -1.6D-01, 9.4D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.502685 6 N s 14 8.395326 1 C s
101 -7.720164 4 C s 102 -6.464866 4 C px
72 -3.458275 3 N s 227 3.093043 10 H s
103 3.049463 4 C py 217 -3.063769 9 H s
188 -2.671466 7 N s 15 -2.388455 1 C px
Vector 39 Occ=0.000000D+00 E= 1.177537D-01
MO Center= 8.4D-02, -9.8D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.162725 4 C s 14 -17.370381 1 C s
188 11.908029 7 N s 16 -10.587902 1 C py
159 -8.548989 6 N s 103 -7.785842 4 C py
207 -3.204188 8 H s 74 -2.788371 3 N py
190 2.716056 7 N py 161 2.611335 6 N py
Vector 40 Occ=0.000000D+00 E= 1.364610D-01
MO Center= 1.4D-01, 1.6D-01, 5.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.947571 1 C s 75 -1.363212 3 N pz
97 1.189217 4 C s 16 1.061652 1 C py
72 -1.013540 3 N s 162 0.972692 6 N pz
10 0.935152 1 C s 101 -0.696874 4 C s
217 -0.652170 9 H s 73 -0.570821 3 N px
Vector 41 Occ=0.000000D+00 E= 1.390221D-01
MO Center= -2.5D+00, 1.8D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.873804 6 N s 14 9.383493 1 C s
101 -7.498450 4 C s 16 7.434482 1 C py
188 -6.272375 7 N s 73 -6.014906 3 N px
217 -4.897390 9 H s 72 -4.712797 3 N s
103 3.470860 4 C py 10 2.913653 1 C s
Vector 42 Occ=0.000000D+00 E= 1.443018D-01
MO Center= 1.0D+00, 4.4D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.760348 7 N s 159 -7.060433 6 N s
14 6.723075 1 C s 161 5.307105 6 N py
101 -4.021590 4 C s 190 3.979345 7 N py
160 3.433510 6 N px 72 2.573219 3 N s
227 -2.384504 10 H s 74 1.851912 3 N py
Vector 43 Occ=0.000000D+00 E= 1.534084D-01
MO Center= 1.7D+00, 5.4D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.748899 7 N s 159 -6.378315 6 N s
160 -4.432855 6 N px 190 3.972302 7 N py
227 3.474432 10 H s 73 -3.385435 3 N px
101 -3.265772 4 C s 161 2.401149 6 N py
97 -1.870183 4 C s 216 -1.803639 9 H s
Vector 44 Occ=0.000000D+00 E= 1.727671D-01
MO Center= -3.8D-01, -1.2D+00, 5.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.915110 4 C s 16 -12.246167 1 C py
14 -9.658429 1 C s 159 -6.652243 6 N s
10 5.277944 1 C s 103 -5.160420 4 C py
188 4.693349 7 N s 207 -4.037858 8 H s
190 3.684249 7 N py 160 -2.547005 6 N px
Vector 45 Occ=0.000000D+00 E= 1.855318D-01
MO Center= 3.7D-01, -5.3D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.485922 4 C s 97 3.329530 4 C s
15 2.640345 1 C px 188 2.532053 7 N s
189 -2.379724 7 N px 103 2.270865 4 C py
160 2.095310 6 N px 72 2.042222 3 N s
190 2.036349 7 N py 43 1.964832 2 O s
Vector 46 Occ=0.000000D+00 E= 2.000279D-01
MO Center= -1.9D-01, 4.2D-01, 9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.522057 4 C s 72 -5.052472 3 N s
159 -3.628608 6 N s 16 -3.558777 1 C py
97 3.102885 4 C s 14 -2.476936 1 C s
103 -2.383939 4 C py 75 -1.992622 3 N pz
104 1.783432 4 C pz 162 -1.617808 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.007427D-01
MO Center= 1.2D-01, -5.3D-02, -8.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.627608 4 C s 159 -6.725558 6 N s
16 -6.104080 1 C py 14 -5.658110 1 C s
72 -5.618388 3 N s 103 -4.341763 4 C py
97 4.088802 4 C s 188 2.108191 7 N s
74 -1.652857 3 N py 162 1.594232 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.077813D-01
MO Center= 6.5D-01, -8.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.784903 7 N pz 162 -2.141011 6 N pz
101 1.768220 4 C s 14 -1.576554 1 C s
16 -1.380461 1 C py 17 -1.001267 1 C pz
75 0.864748 3 N pz 46 -0.690106 2 O pz
189 -0.624336 7 N px 159 0.583694 6 N s
Vector 49 Occ=0.000000D+00 E= 2.180461D-01
MO Center= 1.4D-01, -1.0D+00, 8.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.683219 1 C s 72 -8.833036 3 N s
16 5.851443 1 C py 188 -4.145022 7 N s
10 4.054814 1 C s 97 3.804668 4 C s
101 -3.165032 4 C s 206 2.959902 8 H s
159 -2.821217 6 N s 43 -1.900630 2 O s
Vector 50 Occ=0.000000D+00 E= 2.296732D-01
MO Center= -5.0D-01, 1.0D-01, -3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.253959 1 C s 16 5.355609 1 C py
74 5.368505 3 N py 15 -3.817039 1 C px
102 3.527160 4 C px 101 -3.186548 4 C s
190 -3.018362 7 N py 160 2.815760 6 N px
159 -2.452614 6 N s 161 -2.300048 6 N py
Vector 51 Occ=0.000000D+00 E= 2.424053D-01
MO Center= -1.8D-01, -4.6D-01, -5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.909864 6 N s 101 -10.981549 4 C s
14 8.249747 1 C s 72 -7.919185 3 N s
16 6.914047 1 C py 190 -6.052830 7 N py
188 -4.593191 7 N s 74 4.110402 3 N py
15 -3.739537 1 C px 43 -3.479635 2 O s
Vector 52 Occ=0.000000D+00 E= 2.483408D-01
MO Center= -1.8D-01, -9.2D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.957246 1 C s 101 -8.498756 4 C s
16 8.428233 1 C py 72 -5.992119 3 N s
161 5.919811 6 N py 10 5.863639 1 C s
188 5.492565 7 N s 159 -3.136061 6 N s
73 -3.011245 3 N px 97 2.653882 4 C s
Vector 53 Occ=0.000000D+00 E= 2.504035D-01
MO Center= -5.6D-01, -1.2D+00, -3.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.673340 6 N s 188 -3.367876 7 N s
17 2.591754 1 C pz 161 -2.239210 6 N py
46 -1.952187 2 O pz 190 -1.870473 7 N py
101 -1.713104 4 C s 191 -1.540744 7 N pz
15 -1.399420 1 C px 75 -1.327625 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.704939D-01
MO Center= -5.3D-02, 2.4D-01, -7.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.956542 1 C s 159 6.391764 6 N s
188 -6.133145 7 N s 73 -4.626474 3 N px
216 -4.162094 9 H s 10 3.716404 1 C s
226 -3.722616 10 H s 74 3.666764 3 N py
101 -2.830389 4 C s 97 2.359215 4 C s
Vector 55 Occ=0.000000D+00 E= 2.823966D-01
MO Center= -3.0D-02, 2.5D-01, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.856051 7 N s 14 10.318201 1 C s
101 -8.962047 4 C s 226 4.523089 10 H s
74 4.185350 3 N py 160 -4.132771 6 N px
73 4.070038 3 N px 43 -3.992206 2 O s
216 3.800507 9 H s 161 -3.579967 6 N py
Vector 56 Occ=0.000000D+00 E= 2.931141D-01
MO Center= -1.9D-02, -1.4D-02, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.886899 7 N s 72 -11.909066 3 N s
161 8.882305 6 N py 159 -8.547872 6 N s
216 6.406050 9 H s 73 5.760530 3 N px
101 -4.982147 4 C s 190 4.912597 7 N py
102 -4.688015 4 C px 14 4.290627 1 C s
Vector 57 Occ=0.000000D+00 E= 3.038839D-01
MO Center= -5.8D-01, -4.3D-01, 3.2D-04, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.280677 6 N s 188 -6.205646 7 N s
72 5.323529 3 N s 101 -4.313150 4 C s
160 -3.720500 6 N px 16 -2.753140 1 C py
45 -2.611017 2 O py 206 -2.331773 8 H s
189 2.271610 7 N px 130 -2.235329 5 O s
Vector 58 Occ=0.000000D+00 E= 3.177363D-01
MO Center= 1.7D-01, 4.4D-01, -8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.757932 7 N s 159 -15.180667 6 N s
190 8.572538 7 N py 101 -7.039665 4 C s
14 5.700390 1 C s 206 4.074575 8 H s
103 3.849195 4 C py 161 3.684086 6 N py
160 -3.358034 6 N px 97 -3.336429 4 C s
Vector 59 Occ=0.000000D+00 E= 3.206118D-01
MO Center= -3.4D-01, 1.7D+00, -6.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.755727 7 N s 159 -4.917815 6 N s
104 -3.114769 4 C pz 133 2.514723 5 O pz
190 2.271471 7 N py 17 2.235972 1 C pz
46 -1.330202 2 O pz 191 -1.313201 7 N pz
162 1.157571 6 N pz 160 -1.086226 6 N px
Vector 60 Occ=0.000000D+00 E= 3.313706D-01
MO Center= -1.2D-01, 3.3D-01, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.281042 4 C s 14 13.139022 1 C s
72 9.916943 3 N s 188 -9.315151 7 N s
73 8.480253 3 N px 103 5.844691 4 C py
160 5.581406 6 N px 97 -4.418945 4 C s
216 4.174115 9 H s 226 -4.191945 10 H s
Vector 61 Occ=0.000000D+00 E= 3.386213D-01
MO Center= -9.2D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.381489 6 N s 188 -21.361855 7 N s
14 8.051152 1 C s 101 -7.961002 4 C s
190 -7.466635 7 N py 161 -6.691748 6 N py
103 4.375437 4 C py 160 4.293286 6 N px
102 -4.241994 4 C px 226 -3.883266 10 H s
Vector 62 Occ=0.000000D+00 E= 3.452206D-01
MO Center= 2.1D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.869049 6 N s 188 -26.446533 7 N s
14 18.675931 1 C s 101 -18.580224 4 C s
103 9.275111 4 C py 16 8.357309 1 C py
161 -7.462219 6 N py 190 -7.428331 7 N py
160 -7.035188 6 N px 97 -5.445596 4 C s
Vector 63 Occ=0.000000D+00 E= 3.637949D-01
MO Center= 8.7D-02, 3.9D-01, -7.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.796345 6 N s 188 -22.501917 7 N s
101 -20.032575 4 C s 14 17.729424 1 C s
16 15.033906 1 C py 72 -11.203993 3 N s
190 -10.399554 7 N py 161 -8.552588 6 N py
103 7.592006 4 C py 130 6.859108 5 O s
Vector 64 Occ=0.000000D+00 E= 3.759557D-01
MO Center= -3.4D-01, -1.1D+00, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.277193 7 N s 43 12.463386 2 O s
101 -8.337434 4 C s 159 7.106855 6 N s
97 -5.724664 4 C s 16 5.366352 1 C py
160 -5.294689 6 N px 74 3.997535 3 N py
161 -3.243384 6 N py 189 3.196671 7 N px
Vector 65 Occ=0.000000D+00 E= 3.848764D-01
MO Center= -1.1D-01, -4.9D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.101071 4 C s 16 -10.409291 1 C py
159 -9.771112 6 N s 188 9.437230 7 N s
14 -7.906450 1 C s 190 6.579806 7 N py
43 -6.105283 2 O s 160 -6.045831 6 N px
103 -5.923639 4 C py 10 5.238243 1 C s
Vector 66 Occ=0.000000D+00 E= 4.032839D-01
MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.013131 5 O s 188 -9.885622 7 N s
74 -6.488491 3 N py 161 -5.101817 6 N py
159 4.698932 6 N s 97 -4.370531 4 C s
132 -4.241404 5 O py 190 -3.041980 7 N py
45 -2.983802 2 O py 101 -2.988957 4 C s
Vector 67 Occ=0.000000D+00 E= 4.746084D-01
MO Center= -5.1D-01, -5.4D-02, -6.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.374475 6 N s 101 -7.356321 4 C s
216 -6.079826 9 H s 16 4.947368 1 C py
73 -4.610229 3 N px 188 -4.220226 7 N s
130 3.964494 5 O s 14 3.775152 1 C s
12 3.305971 1 C py 226 -3.205303 10 H s
Vector 68 Occ=0.000000D+00 E= 5.041056D-01
MO Center= 4.0D-02, 4.4D-01, -3.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.283038 6 N s 188 -12.951794 7 N s
97 -11.853923 4 C s 101 -10.281502 4 C s
14 7.849440 1 C s 10 7.260617 1 C s
190 -5.455634 7 N py 130 4.682676 5 O s
161 -3.934920 6 N py 226 -3.899791 10 H s
Vector 69 Occ=0.000000D+00 E= 5.212603D-01
MO Center= -2.1D-01, -6.1D-01, 7.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.512724 6 N s 10 5.380745 1 C s
97 -4.766167 4 C s 188 -4.028623 7 N s
206 -3.406097 8 H s 16 -3.018606 1 C py
130 2.486474 5 O s 101 2.451407 4 C s
190 -2.281985 7 N py 14 -2.188483 1 C s
Vector 70 Occ=0.000000D+00 E= 5.468058D-01
MO Center= -1.6D-01, -2.8D-01, 1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.646103 1 C s 188 -5.632284 7 N s
159 3.114488 6 N s 72 2.856702 3 N s
43 -2.560198 2 O s 160 2.024953 6 N px
14 1.712628 1 C s 6 -1.663666 1 C s
190 -1.601078 7 N py 13 1.545852 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.588684D-01
MO Center= -1.6D-02, -5.4D-01, -6.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.150814 1 C s 97 13.588980 4 C s
72 -6.461899 3 N s 101 6.083493 4 C s
14 5.982289 1 C s 6 -4.965276 1 C s
73 -4.761127 3 N px 184 -4.284669 7 N s
43 -4.032951 2 O s 188 -3.860271 7 N s
Vector 72 Occ=0.000000D+00 E= 5.797935D-01
MO Center= -3.0D-01, -1.3D+00, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.070148 3 N s 10 11.399277 1 C s
14 9.269624 1 C s 68 -5.822205 3 N s
16 5.650604 1 C py 206 5.566433 8 H s
74 4.764248 3 N py 12 4.418000 1 C py
216 3.656139 9 H s 97 3.617838 4 C s
Vector 73 Occ=0.000000D+00 E= 6.004671D-01
MO Center= -2.5D-01, 9.2D-02, -2.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.206026 7 N s 10 -3.518927 1 C s
159 -3.309628 6 N s 97 2.815118 4 C s
14 -2.643041 1 C s 72 2.163262 3 N s
101 1.814555 4 C s 190 1.733763 7 N py
100 -1.677708 4 C pz 68 1.620631 3 N s
Vector 74 Occ=0.000000D+00 E= 6.077389D-01
MO Center= 5.3D-01, -5.7D-02, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.847761 3 N s 188 8.569079 7 N s
68 6.805531 3 N s 14 -6.582886 1 C s
16 -5.473186 1 C py 99 5.452508 4 C py
130 -4.947897 5 O s 190 4.855231 7 N py
226 -4.481942 10 H s 159 -4.447811 6 N s
Vector 75 Occ=0.000000D+00 E= 6.268791D-01
MO Center= -1.2D-01, -5.6D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.007013 4 C s 188 5.046643 7 N s
159 -4.881232 6 N s 10 -4.610601 1 C s
160 3.103076 6 N px 43 2.070088 2 O s
226 -1.882598 10 H s 101 1.858736 4 C s
93 -1.793074 4 C s 155 -1.727974 6 N s
Vector 76 Occ=0.000000D+00 E= 6.323355D-01
MO Center= -7.8D-02, -3.8D-01, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.307879 4 C s 159 -8.843840 6 N s
188 7.858663 7 N s 10 -7.334853 1 C s
99 -5.719987 4 C py 43 5.401237 2 O s
155 -4.694902 6 N s 68 -4.550815 3 N s
160 4.422130 6 N px 72 -4.357897 3 N s
Vector 77 Occ=0.000000D+00 E= 6.565492D-01
MO Center= -2.6D-01, 7.2D-01, -9.0D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.910426 6 N s 216 7.275717 9 H s
72 -5.805871 3 N s 73 5.807559 3 N px
226 -5.443930 10 H s 102 -5.202310 4 C px
101 -4.786648 4 C s 97 -4.537844 4 C s
10 -4.147185 1 C s 161 4.093066 6 N py
Vector 78 Occ=0.000000D+00 E= 6.636998D-01
MO Center= 5.7D-02, -2.3D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.178021 4 C s 11 -6.140885 1 C px
72 -5.927564 3 N s 184 4.980364 7 N s
188 3.140901 7 N s 43 -2.948198 2 O s
93 -2.927031 4 C s 39 -2.653046 2 O s
189 -2.586768 7 N px 74 2.293385 3 N py
Vector 79 Occ=0.000000D+00 E= 6.938342D-01
MO Center= -1.4D-01, -4.0D-01, 2.5D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.306256 3 N s 159 -2.901837 6 N s
98 2.050695 4 C px 102 1.824583 4 C px
161 -1.401559 6 N py 226 1.340418 10 H s
100 -1.161303 4 C pz 216 -1.044322 9 H s
74 1.035286 3 N py 162 0.947319 6 N pz
Vector 80 Occ=0.000000D+00 E= 7.217852D-01
MO Center= -5.4D-01, 5.6D-01, -9.8D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.588835 3 N s 155 -5.008365 6 N s
101 -4.320087 4 C s 12 -3.903974 1 C py
73 3.913575 3 N px 98 3.666665 4 C px
69 3.557485 3 N px 184 -3.207518 7 N s
10 -3.172667 1 C s 97 -3.077111 4 C s
Vector 81 Occ=0.000000D+00 E= 7.246101D-01
MO Center= 9.0D-02, 2.8D-01, -7.9D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.347315 4 C s 12 2.629959 1 C py
14 -2.505786 1 C s 155 2.232733 6 N s
73 -2.125541 3 N px 159 2.080777 6 N s
72 -2.046015 3 N s 216 -1.927828 9 H s
43 1.837725 2 O s 190 -1.752157 7 N py
Vector 82 Occ=0.000000D+00 E= 7.327082D-01
MO Center= -2.7D-02, -1.8D-01, 2.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.547621 1 C s 101 -11.004951 4 C s
99 -7.767413 4 C py 130 6.234828 5 O s
16 4.756814 1 C py 184 4.452731 7 N s
72 -4.291778 3 N s 126 3.474098 5 O s
97 -3.354851 4 C s 103 2.920424 4 C py
Vector 83 Occ=0.000000D+00 E= 7.350875D-01
MO Center= -2.1D-01, 1.0D+00, -2.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.295809 4 C s 98 -5.298942 4 C px
130 -5.220956 5 O s 101 5.063976 4 C s
10 5.002972 1 C s 72 -4.024660 3 N s
160 -4.033601 6 N px 226 3.234015 10 H s
43 -2.987604 2 O s 155 2.909980 6 N s
Vector 84 Occ=0.000000D+00 E= 7.715991D-01
MO Center= 1.8D-01, 5.0D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.012957 6 N s 155 -4.490976 6 N s
101 -3.896276 4 C s 160 -2.798240 6 N px
188 2.466720 7 N s 68 -2.413127 3 N s
11 -2.066268 1 C px 72 -1.718173 3 N s
151 1.656238 6 N s 73 -1.558551 3 N px
Vector 85 Occ=0.000000D+00 E= 7.750947D-01
MO Center= 4.2D-01, 2.0D-01, -9.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.165060 6 N s 155 -5.768850 6 N s
101 -4.508048 4 C s 68 -3.470092 3 N s
72 -3.415490 3 N s 73 -2.924403 3 N px
160 -2.836462 6 N px 11 -2.704674 1 C px
151 2.003019 6 N s 98 -1.973504 4 C px
Vector 86 Occ=0.000000D+00 E= 8.206155D-01
MO Center= 6.0D-01, 7.2D-02, 7.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.563597 4 C s 188 9.474813 7 N s
159 -8.203567 6 N s 10 6.353217 1 C s
68 -6.067667 3 N s 43 -5.621674 2 O s
161 4.718249 6 N py 160 4.460439 6 N px
226 -4.392554 10 H s 156 3.496147 6 N px
Vector 87 Occ=0.000000D+00 E= 8.294883D-01
MO Center= -1.4D-01, 6.6D-02, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.607409 3 N s 72 -7.405628 3 N s
160 -4.977599 6 N px 97 -4.887205 4 C s
159 4.606375 6 N s 184 -4.595969 7 N s
155 -3.922613 6 N s 226 3.699078 10 H s
73 -3.613466 3 N px 101 -3.323712 4 C s
Vector 88 Occ=0.000000D+00 E= 8.362544D-01
MO Center= 5.4D-02, 3.8D-02, -3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.752678 3 N s 184 6.585853 7 N s
68 -6.519020 3 N s 10 -5.277456 1 C s
73 4.957914 3 N px 188 -4.892260 7 N s
155 4.451754 6 N s 216 3.106237 9 H s
160 3.037170 6 N px 97 -3.016793 4 C s
Vector 89 Occ=0.000000D+00 E= 8.435153D-01
MO Center= 7.7D-01, -5.2D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.472393 7 N s 159 17.596664 6 N s
10 10.222162 1 C s 14 8.909501 1 C s
101 -7.497263 4 C s 68 -4.042379 3 N s
160 -4.028676 6 N px 99 3.657940 4 C py
155 -3.443726 6 N s 130 -3.353017 5 O s
Vector 90 Occ=0.000000D+00 E= 8.576369D-01
MO Center= 6.6D-01, -1.3D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.586023 6 N s 188 -6.908468 7 N s
101 -3.499135 4 C s 155 -3.115430 6 N s
14 2.837066 1 C s 97 -2.808807 4 C s
160 -2.706525 6 N px 161 -2.127092 6 N py
72 -1.662168 3 N s 43 1.551633 2 O s
Vector 91 Occ=0.000000D+00 E= 8.609785D-01
MO Center= -5.4D-01, -6.3D-01, 9.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.214749 7 N s 159 -10.824456 6 N s
101 9.646413 4 C s 68 -9.469493 3 N s
14 -8.648723 1 C s 184 -6.930452 7 N s
10 6.177862 1 C s 16 -4.747414 1 C py
12 4.492595 1 C py 190 4.100843 7 N py
Vector 92 Occ=0.000000D+00 E= 8.689699D-01
MO Center= -2.8D-01, -9.4D-01, 3.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.669530 3 N s 26 1.073255 1 C dxz
184 1.073247 7 N s 69 0.945726 3 N px
72 -0.940807 3 N s 10 -0.927015 1 C s
97 -0.832297 4 C s 160 -0.795116 6 N px
73 -0.759074 3 N px 213 -0.722188 8 H pz
Vector 93 Occ=0.000000D+00 E= 9.219350D-01
MO Center= 1.6D-01, -4.9D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.752221 6 N s 159 -10.236565 6 N s
101 8.869659 4 C s 16 -7.492485 1 C py
43 -7.478441 2 O s 14 -7.174951 1 C s
188 5.911965 7 N s 97 -5.818120 4 C s
184 -4.988934 7 N s 72 4.862489 3 N s
Vector 94 Occ=0.000000D+00 E= 9.468560D-01
MO Center= -1.5D-01, -1.3D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.076062 7 N s 10 -8.675479 1 C s
155 -6.241916 6 N s 11 -6.062727 1 C px
68 5.932533 3 N s 12 -4.542576 1 C py
43 -4.022078 2 O s 185 -3.909428 7 N px
98 3.573202 4 C px 188 -3.564034 7 N s
Vector 95 Occ=0.000000D+00 E= 9.583616D-01
MO Center= 4.8D-02, -1.7D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.123594 7 N s 188 -4.485211 7 N s
155 -4.161976 6 N s 43 -3.819764 2 O s
11 -3.482049 1 C px 12 -3.115797 1 C py
130 2.944953 5 O s 159 2.873855 6 N s
97 -2.517059 4 C s 10 -2.501853 1 C s
Vector 96 Occ=0.000000D+00 E= 9.707401D-01
MO Center= 6.8D-01, -1.7D-01, 1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.793635 6 N s 188 -17.756327 7 N s
155 -10.358914 6 N s 10 7.616128 1 C s
14 7.396957 1 C s 99 -7.417519 4 C py
101 -6.959800 4 C s 190 -6.737954 7 N py
130 6.286532 5 O s 68 -5.861188 3 N s
Vector 97 Occ=0.000000D+00 E= 1.009369D+00
MO Center= -3.2D-01, -7.1D-01, 8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.529347 7 N s 10 6.943614 1 C s
69 -5.489583 3 N px 97 5.089416 4 C s
68 -4.023684 3 N s 99 -3.921977 4 C py
39 -3.409058 2 O s 11 3.335753 1 C px
155 -3.094535 6 N s 159 -2.983990 6 N s
Vector 98 Occ=0.000000D+00 E= 1.030434D+00
MO Center= -5.2D-02, 1.6D-01, 3.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.601892 3 N s 28 -1.294116 1 C dyz
97 -1.290810 4 C s 71 1.224346 3 N pz
156 -1.194952 6 N px 158 0.980517 6 N pz
99 0.877323 4 C py 115 -0.826074 4 C dyz
159 0.810665 6 N s 39 0.779507 2 O s
Vector 99 Occ=0.000000D+00 E= 1.063580D+00
MO Center= 2.2D-02, 1.6D-01, 2.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.557794 2 O s 101 -5.294647 4 C s
126 -4.623022 5 O s 97 -4.527829 4 C s
99 4.524129 4 C py 39 -4.266149 2 O s
16 3.458173 1 C py 93 3.149738 4 C s
155 3.077653 6 N s 14 3.055533 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071965D+00
MO Center= -1.1D-01, 4.7D-01, 2.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.784630 5 O s 43 5.489981 2 O s
99 -5.377970 4 C py 188 -3.563660 7 N s
126 3.055018 5 O s 128 -2.952687 5 O py
160 2.650920 6 N px 12 2.478978 1 C py
226 -2.329537 10 H s 69 -2.297937 3 N px
Vector 101 Occ=0.000000D+00 E= 1.090278D+00
MO Center= -3.9D-01, 4.2D-02, -7.7D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.738393 7 N s 188 4.405580 7 N s
97 4.379342 4 C s 159 -4.248308 6 N s
68 -4.085920 3 N s 99 -3.686795 4 C py
156 3.499157 6 N px 11 -3.454165 1 C px
101 3.400233 4 C s 155 -2.640817 6 N s
Vector 102 Occ=0.000000D+00 E= 1.101340D+00
MO Center= -7.3D-01, -7.9D-01, -8.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.457517 7 N s 101 7.195500 4 C s
159 -6.500537 6 N s 184 5.768487 7 N s
43 -5.516141 2 O s 14 -5.367021 1 C s
16 -5.123916 1 C py 11 -4.305993 1 C px
68 -3.343811 3 N s 156 3.173543 6 N px
Vector 103 Occ=0.000000D+00 E= 1.113904D+00
MO Center= -4.6D-01, -3.0D-01, -4.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.190633 7 N s 10 -7.140874 1 C s
101 -4.890228 4 C s 69 4.594511 3 N px
97 4.362915 4 C s 14 4.069377 1 C s
16 3.428517 1 C py 185 -2.816742 7 N px
103 2.614179 4 C py 188 -2.562401 7 N s
Vector 104 Occ=0.000000D+00 E= 1.152293D+00
MO Center= -7.5D-01, -1.3D+00, 9.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.875198 2 O pz 71 1.378683 3 N pz
17 1.236537 1 C pz 46 -1.185504 2 O pz
115 0.984401 4 C dyz 188 0.848089 7 N s
100 -0.839562 4 C pz 39 0.785848 2 O s
26 0.733250 1 C dxz 10 -0.649590 1 C s
Vector 105 Occ=0.000000D+00 E= 1.181507D+00
MO Center= -4.7D-01, 7.3D-01, -7.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.275069 2 O s 184 -6.633605 7 N s
11 4.645758 1 C px 126 4.122211 5 O s
130 -3.710398 5 O s 12 3.402822 1 C py
155 2.219693 6 N s 14 2.204115 1 C s
72 2.048915 3 N s 226 -2.040307 10 H s
Vector 106 Occ=0.000000D+00 E= 1.199335D+00
MO Center= -3.5D-01, -9.5D-02, -6.2D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.089870 4 C s 68 -12.496299 3 N s
155 -8.461884 6 N s 184 7.415580 7 N s
11 -6.327697 1 C px 72 -5.385205 3 N s
99 -5.230593 4 C py 69 -4.763236 3 N px
156 4.320858 6 N px 12 3.297567 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216268D+00
MO Center= -4.0D-02, 7.9D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.567391 1 C s 184 -4.398363 7 N s
157 -2.667916 6 N py 99 2.080199 4 C py
6 -1.929220 1 C s 188 -1.935689 7 N s
155 1.876681 6 N s 29 -1.685497 1 C dzz
97 -1.581038 4 C s 74 1.506207 3 N py
Vector 108 Occ=0.000000D+00 E= 1.224726D+00
MO Center= -2.0D-01, 1.3D+00, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.016918 1 C s 68 -4.000348 3 N s
97 3.496919 4 C s 12 1.921877 1 C py
14 1.926533 1 C s 72 -1.874449 3 N s
157 -1.848841 6 N py 156 1.578933 6 N px
6 -1.568616 1 C s 74 1.536565 3 N py
Vector 109 Occ=0.000000D+00 E= 1.246982D+00
MO Center= 9.1D-02, 1.2D+00, -5.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.917017 7 N s 10 3.622470 1 C s
14 3.000900 1 C s 68 -2.928270 3 N s
184 2.701622 7 N s 159 2.687386 6 N s
101 -2.589156 4 C s 126 2.593252 5 O s
157 2.454454 6 N py 39 -2.352865 2 O s
Vector 110 Occ=0.000000D+00 E= 1.258384D+00
MO Center= -1.9D-02, 7.5D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.959397 1 C s 97 3.004997 4 C s
72 -2.805684 3 N s 101 2.594237 4 C s
157 -2.147726 6 N py 155 -1.930075 6 N s
126 -1.916026 5 O s 127 -1.737475 5 O px
12 1.629820 1 C py 6 -1.584403 1 C s
Vector 111 Occ=0.000000D+00 E= 1.304317D+00
MO Center= -6.3D-01, -5.5D-02, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.823557 2 O s 97 8.985500 4 C s
159 -8.859884 6 N s 126 -8.780277 5 O s
188 7.518534 7 N s 12 6.908769 1 C py
10 -5.802559 1 C s 184 -5.758106 7 N s
11 5.574837 1 C px 68 -5.295500 3 N s
Vector 112 Occ=0.000000D+00 E= 1.330596D+00
MO Center= -1.2D-01, -1.8D-01, -4.5D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.372848 4 C s 10 -10.278685 1 C s
12 -10.279194 1 C py 39 -8.063265 2 O s
159 -6.419229 6 N s 68 6.199792 3 N s
188 6.230489 7 N s 70 -5.158019 3 N py
72 3.918160 3 N s 93 -3.634946 4 C s
Vector 113 Occ=0.000000D+00 E= 1.349911D+00
MO Center= 2.4D-01, 1.1D-01, 8.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.691566 7 N s 10 8.523440 1 C s
157 6.690557 6 N py 159 6.070075 6 N s
126 5.216175 5 O s 99 -5.133483 4 C py
155 -4.248177 6 N s 188 -3.617210 7 N s
186 3.246493 7 N py 68 -3.139937 3 N s
Vector 114 Occ=0.000000D+00 E= 1.372527D+00
MO Center= 3.2D-01, 1.1D-01, 8.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.786560 7 N s 97 -4.165447 4 C s
157 3.943658 6 N py 12 -3.634814 1 C py
98 -3.626455 4 C px 159 3.383566 6 N s
69 2.351524 3 N px 70 -2.256828 3 N py
39 -2.178910 2 O s 186 1.966760 7 N py
Vector 115 Occ=0.000000D+00 E= 1.415926D+00
MO Center= -2.2D-01, -1.5D+00, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.806372 1 C s 39 6.533671 2 O s
97 4.662459 4 C s 6 -4.362704 1 C s
11 4.058802 1 C px 184 -3.972073 7 N s
27 -3.437194 1 C dyy 101 3.391856 4 C s
24 -3.093993 1 C dxx 99 -2.940644 4 C py
Vector 116 Occ=0.000000D+00 E= 1.426731D+00
MO Center= -4.5D-01, -1.8D-01, -8.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.647700 1 C s 99 5.161469 4 C py
97 5.046213 4 C s 126 -4.452288 5 O s
68 4.173778 3 N s 101 3.775423 4 C s
43 -3.337621 2 O s 130 -3.292887 5 O s
6 -3.243722 1 C s 216 -3.062343 9 H s
Vector 117 Occ=0.000000D+00 E= 1.436609D+00
MO Center= -1.4D-01, 6.2D-01, -2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.196904 4 C py 97 7.126664 4 C s
126 -6.989761 5 O s 10 6.236065 1 C s
155 5.744906 6 N s 130 -4.605044 5 O s
69 4.446868 3 N px 184 -4.279466 7 N s
216 4.145573 9 H s 226 -3.977919 10 H s
Vector 118 Occ=0.000000D+00 E= 1.457006D+00
MO Center= -3.1D-01, 3.2D-01, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.301024 4 C py 10 6.782419 1 C s
126 -5.662395 5 O s 68 5.471532 3 N s
130 -3.084145 5 O s 72 3.058518 3 N s
216 -2.502652 9 H s 156 -2.475328 6 N px
226 2.306226 10 H s 188 -2.251051 7 N s
Vector 119 Occ=0.000000D+00 E= 1.508169D+00
MO Center= -3.2D-01, 1.7D-01, -4.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.565091 5 O s 155 -8.827491 6 N s
99 -8.503856 4 C py 184 8.064419 7 N s
159 -6.825703 6 N s 98 4.050742 4 C px
156 3.331885 6 N px 11 -2.906460 1 C px
12 -2.820359 1 C py 128 -2.779938 5 O py
Vector 120 Occ=0.000000D+00 E= 1.527122D+00
MO Center= 9.7D-02, 1.2D-01, 7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.215136 4 C s 93 -4.446610 4 C s
72 -4.375916 3 N s 101 4.198104 4 C s
156 -4.034569 6 N px 114 -3.650952 4 C dyy
10 3.526067 1 C s 111 -3.446298 4 C dxx
98 -3.378644 4 C px 157 3.155688 6 N py
Vector 121 Occ=0.000000D+00 E= 1.560356D+00
MO Center= -1.8D-01, 4.7D-01, 2.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.323607 6 N s 126 6.968161 5 O s
70 5.789637 3 N py 101 5.527312 4 C s
188 5.252538 7 N s 11 -4.570959 1 C px
93 -4.574750 4 C s 97 4.320203 4 C s
39 -4.216974 2 O s 111 -3.774675 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.578224D+00
MO Center= -3.5D-01, 1.8D-01, -9.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.064894 4 C s 159 -5.424130 6 N s
126 4.959669 5 O s 101 4.775764 4 C s
188 4.713826 7 N s 70 4.183403 3 N py
14 -3.989200 1 C s 99 -3.828857 4 C py
93 -3.687119 4 C s 155 -3.265930 6 N s
Vector 123 Occ=0.000000D+00 E= 1.580648D+00
MO Center= -1.0D-01, -2.1D-01, -1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.169440 4 C s 10 11.653748 1 C s
68 -10.869852 3 N s 72 -9.181808 3 N s
99 -7.985770 4 C py 69 -6.599527 3 N px
14 5.026018 1 C s 155 -5.009434 6 N s
156 4.552962 6 N px 126 3.872098 5 O s
Vector 124 Occ=0.000000D+00 E= 1.585272D+00
MO Center= 2.6D-01, -3.0D-01, 4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.525658 4 C s 68 -5.390101 3 N s
99 -5.117239 4 C py 155 -4.225418 6 N s
69 -3.564972 3 N px 72 -3.560521 3 N s
156 3.555044 6 N px 10 2.752062 1 C s
126 2.272106 5 O s 14 2.099323 1 C s
Vector 125 Occ=0.000000D+00 E= 1.605203D+00
MO Center= 1.2D-01, 4.0D-01, -4.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.934527 4 C s 99 -7.422382 4 C py
155 -6.912265 6 N s 156 6.912587 6 N px
126 5.971762 5 O s 188 5.197050 7 N s
159 -4.954220 6 N s 10 -4.891102 1 C s
160 4.832251 6 N px 225 -4.636106 10 H s
Vector 126 Occ=0.000000D+00 E= 1.644734D+00
MO Center= 6.0D-02, 9.5D-03, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.058374 3 N s 155 -5.948124 6 N s
184 -5.822515 7 N s 69 5.059761 3 N px
11 3.898519 1 C px 126 -3.782005 5 O s
156 3.562236 6 N px 188 -3.160312 7 N s
215 3.159883 9 H s 101 -3.092108 4 C s
Vector 127 Occ=0.000000D+00 E= 1.719863D+00
MO Center= 6.1D-01, 1.1D-01, 9.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.548472 7 N dyz 99 1.504057 4 C py
173 1.486758 6 N dyz 68 1.476888 3 N s
97 -1.480767 4 C s 184 -1.456034 7 N s
155 1.445027 6 N s 126 -1.407890 5 O s
171 1.353323 6 N dxz 187 1.277821 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.744969D+00
MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.106731 3 N s 12 -6.381700 1 C py
69 5.438319 3 N px 10 -4.136485 1 C s
39 -4.127678 2 O s 184 4.040040 7 N s
72 3.519207 3 N s 156 -3.312803 6 N px
155 3.064421 6 N s 215 2.836283 9 H s
Vector 129 Occ=0.000000D+00 E= 1.827951D+00
MO Center= 1.7D-01, 2.8D-01, 2.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.440789 3 N s 97 -8.017822 4 C s
10 -5.164033 1 C s 159 4.506364 6 N s
70 -3.267337 3 N py 155 3.098613 6 N s
98 -3.044756 4 C px 184 2.978020 7 N s
69 2.591359 3 N px 188 -2.599838 7 N s
Vector 130 Occ=0.000000D+00 E= 1.849422D+00
MO Center= -5.0D-01, -2.5D-01, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.249503 4 C s 155 -1.210849 6 N s
113 -1.200347 4 C dxz 55 1.168240 2 O dxz
184 1.106587 7 N s 142 1.076739 5 O dxz
68 -0.809283 3 N s 26 -0.780083 1 C dxz
57 -0.724261 2 O dyz 71 -0.674301 3 N pz
Vector 131 Occ=0.000000D+00 E= 1.883564D+00
MO Center= 1.0D-02, 3.6D-02, 2.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.379104 7 N s 10 -9.460076 1 C s
68 6.100603 3 N s 14 -5.850611 1 C s
69 5.108190 3 N px 101 4.981653 4 C s
11 -4.934483 1 C px 185 -4.013839 7 N px
12 -3.979865 1 C py 72 3.892293 3 N s
Vector 132 Occ=0.000000D+00 E= 1.935870D+00
MO Center= 3.1D-01, -4.9D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.125722 7 N s 155 -8.402612 6 N s
186 5.885349 7 N py 157 5.177487 6 N py
97 4.553285 4 C s 99 -4.421988 4 C py
68 -4.375891 3 N s 10 -4.300983 1 C s
180 -3.612949 7 N s 14 3.440083 1 C s
Vector 133 Occ=0.000000D+00 E= 1.956625D+00
MO Center= -1.3D-01, 1.3D-01, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.214072 3 N s 155 4.412881 6 N s
184 3.012249 7 N s 87 -2.803375 3 N dzz
12 -2.763392 1 C py 72 -2.633418 3 N s
97 -2.262090 4 C s 215 -2.262603 9 H s
64 -2.196672 3 N s 27 -2.034019 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.011577D+00
MO Center= 2.2D-01, -1.7D-02, 4.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.312255 7 N s 155 10.816027 6 N s
11 5.542206 1 C px 185 4.666003 7 N px
68 3.701232 3 N s 98 -3.071484 4 C px
156 -2.987979 6 N px 97 -2.314126 4 C s
10 2.227020 1 C s 24 2.159829 1 C dxx
Vector 135 Occ=0.000000D+00 E= 2.022235D+00
MO Center= -1.4D-01, -1.0D-01, 1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.552101 6 N s 68 2.791262 3 N s
188 -2.538851 7 N s 155 -2.502118 6 N s
113 1.478770 4 C dxz 26 -1.428869 1 C dxz
186 1.418188 7 N py 72 -1.370300 3 N s
86 1.327862 3 N dyz 157 1.244552 6 N py
Vector 136 Occ=0.000000D+00 E= 2.030806D+00
MO Center= 4.0D-01, 1.6D-01, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.013471 6 N s 159 -13.162387 6 N s
188 7.723150 7 N s 68 -6.566382 3 N s
101 5.676929 4 C s 72 4.619322 3 N s
14 -4.163035 1 C s 184 -4.016879 7 N s
225 -3.944514 10 H s 161 3.634795 6 N py
Vector 137 Occ=0.000000D+00 E= 2.050171D+00
MO Center= -5.1D-01, -1.0D+00, 2.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.377057 6 N s 159 -2.917674 6 N s
28 2.286011 1 C dyz 57 1.687269 2 O dyz
184 1.634590 7 N s 188 1.575094 7 N s
160 1.425656 6 N px 73 1.403237 3 N px
26 1.357148 1 C dxz 84 -1.332687 3 N dxz
Vector 138 Occ=0.000000D+00 E= 2.112101D+00
MO Center= 1.6D-01, -4.0D-01, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.851351 3 N s 10 -4.895531 1 C s
99 3.630474 4 C py 157 -3.272655 6 N py
186 -2.939196 7 N py 159 -2.819379 6 N s
184 2.824736 7 N s 201 -2.690381 7 N dyy
185 -2.646137 7 N px 155 2.501668 6 N s
Vector 139 Occ=0.000000D+00 E= 2.145580D+00
MO Center= -2.1D-02, 3.1D-02, 2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.673171 9 H s 72 5.694434 3 N s
159 5.502140 6 N s 39 -5.417886 2 O s
188 -5.320630 7 N s 225 4.635973 10 H s
114 4.519160 4 C dyy 126 -3.802191 5 O s
82 -3.765985 3 N dxx 184 3.638989 7 N s
Vector 140 Occ=0.000000D+00 E= 2.174516D+00
MO Center= -2.1D-01, -4.8D-01, 1.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.603699 2 O s 184 5.526278 7 N s
114 4.435838 4 C dyy 205 -4.432861 8 H s
225 3.448603 10 H s 68 3.317937 3 N s
40 3.173424 2 O px 27 -3.009183 1 C dyy
25 -2.743286 1 C dxy 126 -2.682272 5 O s
Vector 141 Occ=0.000000D+00 E= 2.209617D+00
MO Center= 2.2D-01, -7.5D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.684969 7 N s 188 -8.211689 7 N s
155 -6.481653 6 N s 159 4.286715 6 N s
25 3.974069 1 C dxy 68 -3.912170 3 N s
180 -3.640432 7 N s 14 3.507562 1 C s
203 -3.001197 7 N dzz 198 -2.906968 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.228662D+00
MO Center= -1.6D-01, 1.5D+00, -6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.020353 4 C dyz 144 2.035521 5 O dyz
155 1.752075 6 N s 184 -1.676614 7 N s
129 -1.295468 5 O pz 159 -1.270024 6 N s
225 -1.033480 10 H s 12 1.004771 1 C py
171 -0.898074 6 N dxz 101 0.773147 4 C s
Vector 143 Occ=0.000000D+00 E= 2.243940D+00
MO Center= 3.4D-01, -1.7D-01, 9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.636786 7 N s 184 -5.175517 7 N s
215 3.157053 9 H s 14 -3.075637 1 C s
130 -2.610570 5 O s 12 -2.537437 1 C py
43 -2.523821 2 O s 225 2.444488 10 H s
159 -2.359505 6 N s 198 2.196029 7 N dxx
Vector 144 Occ=0.000000D+00 E= 2.380517D+00
MO Center= 1.0D-01, 4.7D-01, -4.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.110580 6 N s 225 -4.831373 10 H s
215 4.527931 9 H s 188 -4.354713 7 N s
72 -4.169945 3 N s 155 -4.063911 6 N s
112 3.774723 4 C dxy 169 3.771606 6 N dxx
82 -3.629887 3 N dxx 151 3.283903 6 N s
Vector 145 Occ=0.000000D+00 E= 2.396006D+00
MO Center= -4.1D-01, -9.8D-01, 4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.598854 8 H s 159 5.381620 6 N s
155 -5.148316 6 N s 39 -4.917598 2 O s
188 -4.085814 7 N s 68 -3.153351 3 N s
215 -3.158327 9 H s 70 2.848745 3 N py
69 -2.623195 3 N px 10 2.573589 1 C s
Vector 146 Occ=0.000000D+00 E= 2.543396D+00
MO Center= -2.4D-01, -1.0D+00, 9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.630645 2 O s 12 4.049333 1 C py
225 -3.789292 10 H s 41 3.420727 2 O py
156 2.637757 6 N px 11 2.567370 1 C px
27 -2.491582 1 C dyy 157 2.475776 6 N py
6 -2.439877 1 C s 40 2.367068 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596712D+00
MO Center= -4.2D-01, -1.2D+00, 7.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.161747 2 O s 25 -4.128442 1 C dxy
12 3.079745 1 C py 184 2.214792 7 N s
14 2.179843 1 C s 205 -2.184161 8 H s
41 2.075917 2 O py 24 -1.970645 1 C dxx
68 -1.808742 3 N s 6 -1.703375 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668209D+00
MO Center= 4.3D-02, 1.3D+00, -7.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.120732 4 C dxy 159 -3.746442 6 N s
188 2.992612 7 N s 25 2.952560 1 C dxy
126 2.666986 5 O s 14 -2.313071 1 C s
101 2.260481 4 C s 155 2.270072 6 N s
39 -1.999239 2 O s 172 -1.861920 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714854D+00
MO Center= -2.5D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.049041 5 O s 99 -7.445453 4 C py
128 -6.235218 5 O py 39 -6.094280 2 O s
184 4.977739 7 N s 93 -4.634609 4 C s
12 -4.566669 1 C py 155 -4.517532 6 N s
114 -4.128787 4 C dyy 97 -3.423694 4 C s
Vector 150 Occ=0.000000D+00 E= 2.807212D+00
MO Center= -6.3D-01, -1.8D+00, 1.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.543850 4 C s 68 -4.537295 3 N s
14 -4.377578 1 C s 16 -4.197534 1 C py
39 3.462063 2 O s 43 -3.463777 2 O s
188 2.891716 7 N s 10 2.828182 1 C s
72 2.476368 3 N s 126 2.390743 5 O s
Vector 151 Occ=0.000000D+00 E= 2.888915D+00
MO Center= -2.6D-01, -6.5D-01, 5.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.720259 1 C pz 5 -1.210174 1 C pz
73 -0.884512 3 N px 160 -0.878567 6 N px
226 0.716921 10 H s 10 0.696549 1 C s
216 -0.696088 9 H s 96 0.672279 4 C pz
13 -0.668551 1 C pz 69 -0.591722 3 N px
Vector 152 Occ=0.000000D+00 E= 2.912943D+00
MO Center= -1.7D-01, 8.4D-01, -7.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.741962 4 C pz 92 -1.187254 4 C pz
100 -0.829112 4 C pz 9 -0.704879 1 C pz
160 -0.645211 6 N px 144 0.616065 5 O dyz
73 -0.535701 3 N px 5 0.475426 1 C pz
226 0.477554 10 H s 115 0.427161 4 C dyz
Vector 153 Occ=0.000000D+00 E= 3.071432D+00
MO Center= -1.2D-02, 5.2D-01, -2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.663563 3 N px 184 4.680378 7 N s
215 4.593184 9 H s 225 -4.493085 10 H s
159 -4.013018 6 N s 156 3.846221 6 N px
188 2.564975 7 N s 72 2.336684 3 N s
11 -2.307523 1 C px 101 2.182599 4 C s
Vector 154 Occ=0.000000D+00 E= 3.196384D+00
MO Center= -5.7D-01, 5.6D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.349607 5 O s 39 5.271253 2 O s
43 -3.265230 2 O s 143 -2.173637 5 O dyy
99 -2.140203 4 C py 140 -2.042155 5 O dxx
145 -2.026562 5 O dzz 130 -1.861174 5 O s
184 -1.788521 7 N s 155 -1.728488 6 N s
Vector 155 Occ=0.000000D+00 E= 3.227801D+00
MO Center= -5.2D-01, -1.2D-01, -3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.526885 5 O s 39 -6.388505 2 O s
12 -3.175263 1 C py 159 2.630020 6 N s
69 2.181807 3 N px 114 -2.176849 4 C dyy
188 -2.140730 7 N s 72 2.071132 3 N s
53 1.871111 2 O dxx 93 -1.871479 4 C s
Vector 156 Occ=0.000000D+00 E= 3.246860D+00
MO Center= -2.5D-01, 3.7D-02, -2.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.356632 5 O s 39 -2.729629 2 O s
99 -2.621262 4 C py 69 -2.259457 3 N px
72 -2.231809 3 N s 155 -2.120128 6 N s
184 2.009241 7 N s 68 -1.793336 3 N s
114 1.651026 4 C dyy 14 1.606408 1 C s
Vector 157 Occ=0.000000D+00 E= 3.275348D+00
MO Center= -1.5D-01, 1.4D-01, 1.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.552037 7 N s 126 5.496506 5 O s
39 -4.942457 2 O s 99 -4.790427 4 C py
155 -4.187294 6 N s 72 -3.440668 3 N s
68 -3.189068 3 N s 69 -3.072372 3 N px
157 2.754767 6 N py 156 2.739847 6 N px
Vector 158 Occ=0.000000D+00 E= 3.286292D+00
MO Center= -2.4D-01, 8.7D-02, -2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.463236 3 N px 215 1.304629 9 H s
22 -1.274004 1 C dyz 107 -1.003332 4 C dxz
28 0.889014 1 C dyz 126 0.703918 5 O s
225 -0.685103 10 H s 72 0.676587 3 N s
156 0.635197 6 N px 113 0.611711 4 C dxz
Vector 159 Occ=0.000000D+00 E= 3.335107D+00
MO Center= -1.9D-01, 4.3D-01, -3.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.245664 7 N s 39 -1.976741 2 O s
155 -1.705610 6 N s 11 -1.491047 1 C px
99 -1.429902 4 C py 107 1.329338 4 C dxz
126 1.335397 5 O s 157 1.236450 6 N py
113 -1.150457 4 C dxz 68 -1.095578 3 N s
Vector 160 Occ=0.000000D+00 E= 3.400203D+00
MO Center= -2.8D-01, 4.6D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.372953 4 C s 68 -3.820715 3 N s
155 -3.217994 6 N s 99 -3.120709 4 C py
184 2.922326 7 N s 10 -2.298200 1 C s
11 -1.976363 1 C px 159 -1.527823 6 N s
130 1.475427 5 O s 95 1.441253 4 C py
Vector 161 Occ=0.000000D+00 E= 3.442185D+00
MO Center= -1.7D-01, 5.1D-01, -3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.506965 4 C dyz 115 -1.316581 4 C dyz
184 0.973772 7 N s 22 0.944368 1 C dyz
28 -0.945103 1 C dyz 10 -0.912159 1 C s
26 -0.791978 1 C dxz 126 0.777075 5 O s
99 -0.698052 4 C py 20 0.587683 1 C dxz
Vector 162 Occ=0.000000D+00 E= 3.446187D+00
MO Center= -1.2D-01, -1.1D-01, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.553839 7 N s 10 4.151231 1 C s
126 -3.542582 5 O s 155 3.117027 6 N s
159 -2.028948 6 N s 11 1.973688 1 C px
39 1.936598 2 O s 99 1.840483 4 C py
101 1.696237 4 C s 12 1.606702 1 C py
Vector 163 Occ=0.000000D+00 E= 3.464691D+00
MO Center= -2.6D-01, 2.5D-01, -3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.617697 6 N s 97 -3.230285 4 C s
156 -2.493886 6 N px 10 -2.016308 1 C s
98 -1.691173 4 C px 112 1.688875 4 C dxy
225 1.671922 10 H s 39 -1.542740 2 O s
25 1.468112 1 C dxy 99 1.421987 4 C py
Vector 164 Occ=0.000000D+00 E= 3.530863D+00
MO Center= -2.2D-01, 4.7D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.909161 3 N s 97 -2.788325 4 C s
112 -2.542250 4 C dxy 69 2.376632 3 N px
94 2.101614 4 C px 99 2.094784 4 C py
98 2.067585 4 C px 70 1.760071 3 N py
27 -1.617247 1 C dyy 72 1.486717 3 N s
Vector 165 Occ=0.000000D+00 E= 3.570970D+00
MO Center= 9.8D-03, 1.8D-01, 1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.898107 3 N s 155 3.786155 6 N s
69 3.228405 3 N px 10 -3.067425 1 C s
215 2.848978 9 H s 126 -2.635428 5 O s
68 2.609975 3 N s 99 2.269187 4 C py
112 -2.121135 4 C dxy 225 -1.971744 10 H s
Vector 166 Occ=0.000000D+00 E= 3.617135D+00
MO Center= -1.5D-01, -3.2D-01, 3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.253304 1 C s 97 -3.306345 4 C s
70 2.906690 3 N py 99 2.131080 4 C py
215 1.953155 9 H s 184 1.643608 7 N s
7 -1.616823 1 C px 12 1.506498 1 C py
69 1.478884 3 N px 29 -1.318853 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.665870D+00
MO Center= 6.8D-02, -1.8D-01, 6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.323489 2 O s 184 -5.242220 7 N s
159 4.319259 6 N s 126 -3.839468 5 O s
188 -3.692706 7 N s 10 3.525845 1 C s
155 3.503427 6 N s 25 -3.350646 1 C dxy
12 3.292859 1 C py 185 2.424519 7 N px
Vector 168 Occ=0.000000D+00 E= 3.675896D+00
MO Center= 1.0D-01, 1.2D-01, 2.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.224363 1 C s 184 -3.251742 7 N s
188 -2.687844 7 N s 159 2.551582 6 N s
39 2.231429 2 O s 126 -2.132810 5 O s
155 2.078690 6 N s 12 1.830686 1 C py
99 1.415692 4 C py 185 1.390645 7 N px
Vector 169 Occ=0.000000D+00 E= 3.698089D+00
MO Center= -3.2D-01, 2.4D-02, -3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.256035 2 O s 10 -2.660199 1 C s
126 2.094862 5 O s 8 2.014055 1 C py
25 -1.715808 1 C dxy 95 -1.646821 4 C py
215 1.602102 9 H s 68 -1.583474 3 N s
97 -1.426635 4 C s 85 -1.313235 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.756600D+00
MO Center= -2.9D-01, -2.6D+00, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.198336 8 H pz 213 -0.705857 8 H pz
26 0.551706 1 C dxz 69 -0.369383 3 N px
215 -0.347641 9 H s 46 0.317143 2 O pz
25 0.308735 1 C dxy 17 -0.306505 1 C pz
191 0.299196 7 N pz 57 0.293428 2 O dyz
Vector 171 Occ=0.000000D+00 E= 3.791101D+00
MO Center= -1.6D-01, 3.5D-01, -2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.083868 6 N s 97 2.018975 4 C s
99 -1.473497 4 C py 159 -1.430091 6 N s
156 1.356739 6 N px 126 1.344790 5 O s
184 1.210806 7 N s 25 1.076186 1 C dxy
68 -0.958836 3 N s 10 0.829145 1 C s
Vector 172 Occ=0.000000D+00 E= 3.835160D+00
MO Center= -3.0D-01, 3.6D-02, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.574388 3 N s 99 4.532070 4 C py
97 -4.426558 4 C s 69 4.032319 3 N px
126 -3.995890 5 O s 155 3.948811 6 N s
10 -3.560085 1 C s 72 3.361300 3 N s
156 -2.328225 6 N px 12 -2.258096 1 C py
Vector 173 Occ=0.000000D+00 E= 3.926837D+00
MO Center= 3.3D-01, 3.7D-01, 2.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.498115 7 N s 97 2.843969 4 C s
39 -2.821074 2 O s 12 -2.257147 1 C py
10 -2.221946 1 C s 188 2.026597 7 N s
111 -1.819190 4 C dxx 93 -1.648698 4 C s
68 1.638713 3 N s 112 -1.643353 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.963517D+00
MO Center= 1.0D+00, -1.8D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.240792 4 C s 99 -1.680563 4 C py
155 -1.530179 6 N s 126 1.266924 5 O s
156 1.216872 6 N px 183 -1.107214 7 N pz
68 -1.096804 3 N s 72 -1.050689 3 N s
157 1.017448 6 N py 69 -1.002472 3 N px
Vector 175 Occ=0.000000D+00 E= 4.034814D+00
MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.424927 3 N s 184 -3.115218 7 N s
155 2.823904 6 N s 99 2.150610 4 C py
11 2.009410 1 C px 70 -1.955918 3 N py
12 -1.917214 1 C py 188 -1.803328 7 N s
69 1.668758 3 N px 97 -1.477171 4 C s
Vector 176 Occ=0.000000D+00 E= 4.051879D+00
MO Center= -4.1D-01, 1.5D-01, -2.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.745281 3 N s 25 1.667617 1 C dxy
39 -1.581611 2 O s 216 1.447968 9 H s
73 1.372573 3 N px 69 1.194553 3 N px
12 -1.185512 1 C py 71 1.091915 3 N pz
226 -0.995951 10 H s 97 -0.883773 4 C s
Vector 177 Occ=0.000000D+00 E= 4.072088D+00
MO Center= -4.1D-01, -1.4D-01, -1.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.342360 1 C dxy 10 2.026444 1 C s
68 -1.907877 3 N s 97 1.730580 4 C s
155 -1.499435 6 N s 39 -1.361887 2 O s
99 -1.329391 4 C py 226 -1.317503 10 H s
72 -1.293055 3 N s 156 1.232604 6 N px
Vector 178 Occ=0.000000D+00 E= 4.099776D+00
MO Center= 8.0D-01, 1.5D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.568898 3 N s 155 1.521566 6 N s
12 -1.383056 1 C py 156 -1.386947 6 N px
98 -1.332814 4 C px 99 1.273416 4 C py
39 -1.264197 2 O s 158 -1.257680 6 N pz
126 -1.151444 5 O s 154 1.069846 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.126784D+00
MO Center= 2.7D-01, 1.3D-01, 3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.280064 7 N s 157 2.666341 6 N py
39 -2.142571 2 O s 12 -1.901002 1 C py
98 -1.811109 4 C px 70 -1.435271 3 N py
186 1.376736 7 N py 25 1.270245 1 C dxy
82 -1.220006 3 N dxx 188 1.216791 7 N s
Vector 180 Occ=0.000000D+00 E= 4.172994D+00
MO Center= -4.4D-01, -9.2D-01, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.900857 3 N s 99 3.882629 4 C py
184 -3.463074 7 N s 155 3.424711 6 N s
159 3.280196 6 N s 126 -3.177450 5 O s
97 -2.980243 4 C s 188 -2.575523 7 N s
72 2.136880 3 N s 11 1.875205 1 C px
Vector 181 Occ=0.000000D+00 E= 4.220556D+00
MO Center= 4.4D-01, 1.6D-01, 7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.814306 6 N s 68 3.284297 3 N s
184 2.119666 7 N s 93 -2.076560 4 C s
114 -2.013704 4 C dyy 111 -1.920047 4 C dxx
69 1.883348 3 N px 156 -1.888588 6 N px
101 1.876054 4 C s 159 -1.821150 6 N s
Vector 182 Occ=0.000000D+00 E= 4.313621D+00
MO Center= 1.0D-02, -4.2D-01, 7.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.156364 3 N s 97 -3.675756 4 C s
69 2.790117 3 N px 70 -2.473732 3 N py
11 2.427236 1 C px 39 2.301186 2 O s
155 2.312443 6 N s 10 -2.095153 1 C s
72 1.985006 3 N s 98 -1.876508 4 C px
Vector 183 Occ=0.000000D+00 E= 4.323146D+00
MO Center= -4.2D-01, 1.7D-01, -3.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.599326 4 C s 68 -4.000085 3 N s
114 3.144299 4 C dyy 156 3.059774 6 N px
69 -2.937015 3 N px 99 -2.701265 4 C py
155 -2.698586 6 N s 184 -2.120634 7 N s
11 1.876032 1 C px 39 1.670406 2 O s
Vector 184 Occ=0.000000D+00 E= 4.868874D+00
MO Center= 1.1D-01, -5.3D-02, 4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.301431 3 N dyz 184 -0.935466 7 N s
167 0.907217 6 N dyz 86 -0.894474 3 N dyz
196 0.821151 7 N dyz 173 -0.782562 6 N dyz
194 0.723487 7 N dxz 202 -0.688676 7 N dyz
11 0.615931 1 C px 200 -0.568341 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.906465D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.167444 6 N dxz 184 -1.022295 7 N s
167 -1.012674 6 N dyz 194 1.012044 7 N dxz
171 -0.878192 6 N dxz 155 -0.794030 6 N s
200 -0.746176 7 N dxz 173 0.693071 6 N dyz
69 -0.620450 3 N px 98 0.585543 4 C px
Vector 186 Occ=0.000000D+00 E= 4.914249D+00
MO Center= 6.3D-01, -5.7D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.588316 7 N s 6 -3.122570 1 C s
24 -2.523680 1 C dxx 27 -2.015533 1 C dyy
185 -1.945345 7 N px 68 -1.862367 3 N s
181 -1.870690 7 N px 7 -1.659278 1 C px
198 1.661953 7 N dxx 10 1.571629 1 C s
Vector 187 Occ=0.000000D+00 E= 4.951062D+00
MO Center= 6.3D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.573285 7 N dyz 202 -1.213357 7 N dyz
10 -0.935702 1 C s 194 -0.781311 7 N dxz
80 -0.646088 3 N dyz 86 0.642980 3 N dyz
200 0.536670 7 N dxz 28 0.532264 1 C dyz
68 0.494148 3 N s 187 -0.465700 7 N pz
Vector 188 Occ=0.000000D+00 E= 4.974017D+00
MO Center= 1.4D-01, 9.8D-02, 3.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.135218 4 C s 10 2.893837 1 C s
155 2.576791 6 N s 184 -2.300896 7 N s
93 1.504737 4 C s 66 -1.320457 3 N py
95 -1.216517 4 C py 157 -1.171089 6 N py
83 -1.152662 3 N dxy 6 -1.130545 1 C s
Vector 189 Occ=0.000000D+00 E= 5.002100D+00
MO Center= 1.6D-01, 2.9D-01, 3.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.606678 1 C s 97 -1.195675 4 C s
167 1.151885 6 N dyz 80 -0.989521 3 N dyz
173 -0.955053 6 N dyz 86 0.813314 3 N dyz
155 0.706488 6 N s 84 0.700812 3 N dxz
78 -0.691750 3 N dxz 225 -0.688538 10 H s
Vector 190 Occ=0.000000D+00 E= 5.032354D+00
MO Center= -7.3D-01, -7.6D-02, -8.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.525900 3 N dxz 84 -1.408783 3 N dxz
184 -1.205408 7 N s 68 -1.175560 3 N s
10 1.140934 1 C s 69 -0.955759 3 N px
80 -0.693939 3 N dyz 86 0.611257 3 N dyz
215 -0.576823 9 H s 28 0.539428 1 C dyz
Vector 191 Occ=0.000000D+00 E= 5.072606D+00
MO Center= 5.9D-01, 2.8D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.364953 6 N dxz 171 -1.275166 6 N dxz
68 -1.262720 3 N s 10 1.244738 1 C s
200 0.996701 7 N dxz 184 -0.980323 7 N s
194 -0.982409 7 N dxz 26 0.666992 1 C dxz
155 -0.663383 6 N s 97 0.650708 4 C s
Vector 192 Occ=0.000000D+00 E= 5.091214D+00
MO Center= 1.5D-01, 3.3D-01, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.121832 3 N s 184 3.685810 7 N s
97 -2.539965 4 C s 188 -2.426336 7 N s
157 2.265679 6 N py 159 2.244453 6 N s
10 -2.161094 1 C s 186 1.858043 7 N py
126 1.531200 5 O s 155 -1.520834 6 N s
Vector 193 Occ=0.000000D+00 E= 5.108983D+00
MO Center= -7.0D-01, -1.3D+00, 5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.267781 2 O pz 155 -1.077072 6 N s
34 -1.028538 2 O pz 10 0.846219 1 C s
42 -0.817454 2 O pz 84 -0.703702 3 N dxz
188 -0.698463 7 N s 78 0.690455 3 N dxz
184 -0.659417 7 N s 25 0.576122 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.122240D+00
MO Center= -1.7D-01, 1.7D-01, -2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.592329 7 N s 10 2.478463 1 C s
155 -1.731905 6 N s 215 1.687692 9 H s
65 1.189009 3 N px 82 -1.063365 3 N dxx
97 0.968423 4 C s 25 0.960849 1 C dxy
69 0.899346 3 N px 6 -0.869127 1 C s
Vector 195 Occ=0.000000D+00 E= 5.154533D+00
MO Center= 6.5D-01, 1.2D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.502227 3 N s 170 2.195688 6 N dxy
157 -1.965469 6 N py 155 -1.900686 6 N s
101 -1.753689 4 C s 126 -1.756998 5 O s
14 1.666600 1 C s 39 1.554030 2 O s
98 1.516157 4 C px 93 1.403220 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206171D+00
MO Center= -2.7D-01, 2.1D+00, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.444531 5 O pz 121 -1.167529 5 O pz
184 -0.916665 7 N s 129 -0.857027 5 O pz
68 -0.787440 3 N s 133 0.495982 5 O pz
104 -0.468962 4 C pz 171 0.461348 6 N dxz
155 0.449041 6 N s 6 0.414159 1 C s
Vector 197 Occ=0.000000D+00 E= 5.227788D+00
MO Center= 1.4D-01, 1.3D-01, 2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.535143 7 N s 68 2.024367 3 N s
126 1.956671 5 O s 12 -1.851899 1 C py
170 -1.837297 6 N dxy 185 -1.740548 7 N px
83 -1.613843 3 N dxy 199 -1.479955 7 N dxy
99 -1.386722 4 C py 6 -1.337990 1 C s
Vector 198 Occ=0.000000D+00 E= 5.276112D+00
MO Center= 7.0D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.805469 6 N s 184 -5.744256 7 N s
186 -2.361103 7 N py 39 1.956080 2 O s
12 1.921314 1 C py 159 -1.769094 6 N s
11 1.732214 1 C px 199 1.602334 7 N dxy
193 -1.321987 7 N dxy 97 -1.221304 4 C s
Vector 199 Occ=0.000000D+00 E= 5.297113D+00
MO Center= -4.4D-01, -3.8D-02, -4.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.717967 6 N s 188 -3.491240 7 N s
101 -3.311367 4 C s 155 -3.168666 6 N s
68 -3.143056 3 N s 83 -2.910009 3 N dxy
14 2.846214 1 C s 99 -2.145904 4 C py
93 2.002700 4 C s 186 1.643783 7 N py
Vector 200 Occ=0.000000D+00 E= 5.327538D+00
MO Center= 5.6D-01, 2.0D-01, 9.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.408053 6 N s 184 -2.241607 7 N s
99 1.866180 4 C py 126 -1.433020 5 O s
156 -1.245839 6 N px 98 -1.009454 4 C px
130 -1.011382 5 O s 186 -0.976321 7 N py
170 -0.953383 6 N dxy 112 0.943608 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.392575D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.108051 7 N s 10 1.934944 1 C s
159 1.571694 6 N s 14 1.345563 1 C s
216 -1.180771 9 H s 6 -1.109085 1 C s
85 1.108342 3 N dyy 101 -1.084206 4 C s
123 -1.077107 5 O px 24 -1.069070 1 C dxx
Vector 202 Occ=0.000000D+00 E= 5.592196D+00
MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.575646 7 N s 155 -3.806758 6 N s
159 2.947334 6 N s 25 2.647919 1 C dxy
188 -2.660008 7 N s 180 -1.909977 7 N s
97 -1.762221 4 C s 101 -1.711494 4 C s
225 1.682237 10 H s 203 -1.472150 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.750364D+00
MO Center= 2.1D-02, 3.2D-01, -5.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.722284 7 N s 159 -2.627118 6 N s
72 2.438812 3 N s 215 2.449565 9 H s
112 -2.343429 4 C dxy 65 1.756311 3 N px
225 -1.752654 10 H s 152 1.730813 6 N px
69 1.477263 3 N px 68 -1.431821 3 N s
Vector 204 Occ=0.000000D+00 E= 5.792776D+00
MO Center= 2.6D-01, 1.9D-01, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.020298 4 C s 114 -1.644358 4 C dyy
126 1.432427 5 O s 156 1.404776 6 N px
99 -1.393939 4 C py 12 1.180583 1 C py
82 1.160959 3 N dxx 159 -1.130052 6 N s
226 -1.115957 10 H s 160 1.096879 6 N px
Vector 205 Occ=0.000000D+00 E= 5.797413D+00
MO Center= -3.6D-01, -9.6D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.121054 7 N s 112 -2.063059 4 C dxy
68 1.936120 3 N s 69 1.627622 3 N px
10 -1.535427 1 C s 12 -1.502230 1 C py
25 -1.457402 1 C dxy 36 1.415259 2 O px
159 -1.407530 6 N s 72 1.395710 3 N s
Vector 206 Occ=0.000000D+00 E= 5.961382D+00
MO Center= -1.4D-01, -5.7D-01, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.595431 6 N s 27 -2.130392 1 C dyy
68 1.719227 3 N s 7 1.615421 1 C px
112 1.452016 4 C dxy 11 1.418073 1 C px
114 -1.409996 4 C dyy 184 -1.409220 7 N s
72 1.333911 3 N s 170 1.329112 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.991351D+00
MO Center= -7.8D-02, 3.3D-01, -2.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.730602 3 N s 215 -3.213389 9 H s
225 2.811993 10 H s 155 -2.424034 6 N s
82 2.122664 3 N dxx 170 -1.704654 6 N dxy
159 1.556605 6 N s 156 -1.516118 6 N px
221 -1.477558 9 H px 72 -1.375417 3 N s
Vector 208 Occ=0.000000D+00 E= 6.283909D+00
MO Center= -5.9D-01, -1.4D+00, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.518239 1 C dxy 37 -1.998530 2 O py
8 -1.577700 1 C py 27 1.436203 1 C dyy
54 -1.347503 2 O dxy 7 -1.237971 1 C px
93 1.243708 4 C s 155 -1.208859 6 N s
101 -1.178142 4 C s 33 1.132205 2 O py
Vector 209 Occ=0.000000D+00 E= 6.615031D+00
MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.520251 4 C dyy 95 2.879807 4 C py
124 2.384565 5 O py 93 2.090569 4 C s
25 -1.769499 1 C dxy 143 -1.705266 5 O dyy
155 -1.669223 6 N s 126 -1.642023 5 O s
112 -1.534771 4 C dxy 128 1.487841 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841861D+00
MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.690173 5 O dxz 142 -0.879541 5 O dxz
49 0.618729 2 O dxz 113 0.428143 4 C dxz
138 0.398720 5 O dyz 51 -0.379950 2 O dyz
55 -0.365155 2 O dxz 134 -0.258495 5 O dxx
57 0.227763 2 O dyz 139 0.227182 5 O dzz
Vector 211 Occ=0.000000D+00 E= 6.863873D+00
MO Center= -8.3D-01, -1.4D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.587080 2 O dxz 55 -0.959636 2 O dxz
136 -0.737318 5 O dxz 51 -0.601133 2 O dyz
142 0.394868 5 O dxz 57 0.375756 2 O dyz
52 0.343592 2 O dzz 26 0.325468 1 C dxz
28 -0.281144 1 C dyz 47 -0.281129 2 O dxx
Vector 212 Occ=0.000000D+00 E= 6.910384D+00
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.420088 4 C dyy 126 -1.003709 5 O s
134 -0.924558 5 O dxx 95 0.887554 4 C py
112 -0.871075 4 C dxy 139 0.867612 5 O dzz
93 0.681267 4 C s 99 0.679240 4 C py
124 0.658440 5 O py 159 0.653616 6 N s
Vector 213 Occ=0.000000D+00 E= 6.931522D+00
MO Center= -9.1D-01, -2.1D+00, 8.9D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.790715 2 O dyz 57 -1.210852 2 O dyz
49 0.784160 2 O dxz 28 -0.628030 1 C dyz
55 -0.518291 2 O dxz 26 -0.445832 1 C dxz
42 -0.346157 2 O pz 215 0.297810 9 H s
84 0.237771 3 N dxz 48 -0.224829 2 O dxy
Vector 214 Occ=0.000000D+00 E= 7.087996D+00
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.920052 5 O dyz 144 -1.427135 5 O dyz
115 -1.030643 4 C dyz 129 0.531411 5 O pz
135 -0.337118 5 O dxy 136 -0.335225 5 O dxz
171 0.268235 6 N dxz 141 0.256502 5 O dxy
142 0.250918 5 O dxz 84 -0.236129 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.181472D+00
MO Center= -9.0D-01, -2.0D+00, 8.7D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.548905 2 O s 40 1.885817 2 O px
27 -1.650774 1 C dyy 205 -1.597399 8 H s
184 1.424529 7 N s 47 -1.053547 2 O dxx
25 1.038756 1 C dxy 6 -1.022250 1 C s
159 -0.960955 6 N s 58 -0.935690 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.294016D+00
MO Center= -6.9D-01, -4.3D-01, -2.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.122145 2 O s 126 3.099128 5 O s
41 1.476581 2 O py 159 -1.460769 6 N s
128 -1.438590 5 O py 24 -1.357248 1 C dxx
114 -1.282717 4 C dyy 111 -1.264308 4 C dxx
6 -1.153941 1 C s 25 -1.128614 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308470D+00
MO Center= -3.3D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.645737 4 C dxy 135 -1.799866 5 O dxy
141 1.714875 5 O dxy 127 -0.992964 5 O px
184 -0.893891 7 N s 151 0.678902 6 N s
111 -0.643064 4 C dxx 159 0.642293 6 N s
64 -0.589041 3 N s 169 0.571370 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.359655D+00
MO Center= -6.0D-01, 2.2D-01, -7.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.936515 5 O s 39 5.441643 2 O s
99 2.761845 4 C py 114 2.661745 4 C dyy
12 2.526386 1 C py 128 2.532186 5 O py
184 -1.640721 7 N s 93 1.488044 4 C s
24 -1.455750 1 C dxx 6 -1.339834 1 C s
Vector 219 Occ=0.000000D+00 E= 7.444426D+00
MO Center= -8.9D-01, -1.8D+00, 6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.162917 7 N s 126 2.913182 5 O s
159 -2.725334 6 N s 101 2.573195 4 C s
41 -2.478687 2 O py 54 -2.264032 2 O dxy
11 -2.227296 1 C px 14 -2.216300 1 C s
184 2.073512 7 N s 48 1.961970 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782188D+00
MO Center= -2.8D-01, -7.8D-01, 6.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.197499 1 C s 6 5.577604 1 C s
97 3.488251 4 C s 18 -3.083299 1 C dxx
23 -3.084447 1 C dzz 21 -3.049191 1 C dyy
24 -2.959145 1 C dxx 27 -2.938500 1 C dyy
29 -2.896192 1 C dzz 2 -1.756861 1 C s
Vector 221 Occ=0.000000D+00 E= 8.875196D+00
MO Center= -1.2D-01, 1.1D+00, -9.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.066259 4 C s 93 5.460647 4 C s
159 -3.571358 6 N s 114 -3.206714 4 C dyy
188 3.088767 7 N s 108 -3.061232 4 C dyy
110 -3.020557 4 C dzz 105 -2.991260 4 C dxx
116 -2.847915 4 C dzz 111 -2.792471 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273126D+01
MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.178186 7 N s 155 -5.953559 6 N s
188 -5.032132 7 N s 180 4.910777 7 N s
159 4.482816 6 N s 151 -3.851557 6 N s
14 2.710700 1 C s 197 -2.502346 7 N dzz
192 -2.489090 7 N dxx 195 -2.429535 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281377D+01
MO Center= -9.6D-01, 1.6D-01, -1.4D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.650012 3 N s 64 6.403466 3 N s
81 -3.266636 3 N dzz 79 -3.219704 3 N dyy
76 -3.190606 3 N dxx 82 -3.041027 3 N dxx
85 -2.946817 3 N dyy 87 -2.801003 3 N dzz
72 -2.012506 3 N s 60 -1.878132 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288163D+01
MO Center= 1.0D+00, 3.7D-02, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.280205 6 N s 151 5.208842 6 N s
180 4.596626 7 N s 184 3.883817 7 N s
166 -2.541973 6 N dyy 168 -2.498317 6 N dzz
163 -2.457487 6 N dxx 172 -2.167583 6 N dyy
195 -2.126401 7 N dyy 169 -2.096596 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767207D+01
MO Center= -8.6D-01, -1.6D+00, 5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.172945 2 O s 39 6.139807 2 O s
47 -3.112731 2 O dxx 50 -3.104919 2 O dyy
52 -3.119531 2 O dzz 122 2.823124 5 O s
56 -2.638090 2 O dyy 58 -2.616666 2 O dzz
43 -2.600401 2 O s 53 -2.606454 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777574D+01
MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.968759 5 O s 122 6.935049 5 O s
39 -3.250636 2 O s 137 -3.126053 5 O dyy
134 -3.105020 5 O dxx 139 -3.111821 5 O dzz
99 -3.017733 4 C py 140 -2.774288 5 O dxx
145 -2.760581 5 O dzz 155 -2.708952 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579017D+01
MO Center= -1.0D-01, 1.1D+00, -9.7D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.334101 4 C s 93 5.076760 4 C s
89 -4.491195 4 C s 159 -4.040509 6 N s
111 -3.345588 4 C dxx 116 -3.334746 4 C dzz
188 3.316708 7 N s 114 -3.255802 4 C dyy
110 -2.829739 4 C dzz 105 -2.738241 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587326D+01
MO Center= -2.8D-01, -8.6D-01, 7.0D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.759467 1 C s 6 5.238543 1 C s
2 -4.502779 1 C s 97 3.797838 4 C s
29 -3.312962 1 C dzz 27 -3.210272 1 C dyy
24 -3.135055 1 C dxx 23 -2.840069 1 C dzz
18 -2.724150 1 C dxx 21 -2.709253 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024421D+01
MO Center= 7.2D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.912562 7 N s 180 4.266560 7 N s
188 -3.744849 7 N s 176 -3.547404 7 N s
68 3.256692 3 N s 155 3.126156 6 N s
151 2.593981 6 N s 201 -2.204853 7 N dyy
203 -2.142644 7 N dzz 175 2.111685 7 N s
Vector 230 Occ=0.000000D+00 E= 5.117756D+01
MO Center= 7.6D-01, 5.4D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.276115 6 N s 184 -6.929666 7 N s
188 5.272087 7 N s 159 -4.905891 6 N s
68 3.872199 3 N s 147 -3.245362 6 N s
151 3.170680 6 N s 180 -2.741708 7 N s
176 2.659240 7 N s 101 2.640279 4 C s
Vector 231 Occ=0.000000D+00 E= 5.133140D+01
MO Center= -4.3D-01, 2.8D-01, -7.2D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.098377 3 N s 155 -4.337651 6 N s
64 4.149995 3 N s 159 3.900781 6 N s
60 -3.863858 3 N s 82 -2.909611 3 N dxx
72 -2.852405 3 N s 85 -2.734607 3 N dyy
87 -2.545668 3 N dzz 151 -2.523147 6 N s
Vector 232 Occ=0.000000D+00 E= 6.706949D+01
MO Center= -5.8D-01, 6.0D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.703084 5 O s 122 3.967815 5 O s
39 3.633127 2 O s 35 3.374206 2 O s
118 -3.362175 5 O s 31 -2.748468 2 O s
117 2.104143 5 O s 43 -1.987019 2 O s
140 -1.979570 5 O dxx 145 -1.976374 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741740D+01
MO Center= -7.0D-01, -3.2D-01, -4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.896749 5 O s 39 5.850781 2 O s
35 3.962872 2 O s 31 -3.389847 2 O s
122 -3.067254 5 O s 184 -3.055535 7 N s
118 2.761776 5 O s 99 2.721399 4 C py
155 2.578116 6 N s 30 2.110289 2 O s
center of mass
--------------
x = -0.19932185 y = 0.11139166 z = 0.01392920
moments of inertia (a.u.)
------------------
796.607512157750 -71.189894180912 -27.768664021587
-71.189894180912 249.005615129473 62.722182194461
-27.768664021587 62.722182194461 1025.859507481639
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.048437 5.147072 5.147072 -10.342580
1 0 1 0 -1.293901 -2.740968 -2.740968 4.188035
1 0 0 1 0.130248 -0.385997 -0.385997 0.902242
2 2 0 0 -25.449644 -80.607435 -80.607435 135.765227
2 1 1 0 2.265733 -18.136451 -18.136451 38.538636
2 1 0 1 -0.035993 -7.438525 -7.438525 14.841057
2 0 2 0 -33.168120 -221.741590 -221.741590 410.315059
2 0 1 1 0.271030 16.410690 16.410690 -32.550349
2 0 0 2 -30.195929 -17.699213 -17.699213 5.202497
Line search:
step= 1.00 grad=-3.5D-05 hess= 1.4D-05 energy= -392.709024 mode=downhill
new step= 1.29 predicted energy= -392.709026
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 C 6.0000 -0.29654064 -0.97413366 0.07756534
2 O 8.0000 -0.92507065 -2.14913283 0.09404529
3 N 7.0000 -1.00046819 0.16956139 -0.14913109
4 C 6.0000 -0.09990113 1.24474807 -0.10626760
5 O 8.0000 -0.33771162 2.41916177 -0.23775270
6 N 7.0000 1.08134667 0.60183270 0.13813632
7 N 7.0000 0.96160808 -0.77717387 0.23439039
8 H 1.0000 -0.27270425 -2.83259952 0.28575571
9 H 1.0000 -1.99846604 0.26579552 -0.20957579
10 H 1.0000 1.98691368 1.03218855 0.14048293
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.7888153639
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3325669874 4.1741101218 0.8665516476
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2111.7
Time prior to 1st pass: 2111.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7090207779 -6.95D+02 4.30D-05 3.35D-05 2118.6
d= 0,ls=0.0,diis 2 -392.7090256006 -4.82D-06 6.14D-06 1.06D-06 2125.4
d= 0,ls=0.0,diis 3 -392.7090257654 -1.65D-07 2.09D-06 8.59D-07 2132.3
Total DFT energy = -392.709025765434
One electron energy = -1134.676157363261
Coulomb energy = 489.003136813334
Exchange-Corr. energy = -49.824820579415
Nuclear repulsion energy = 302.788815363908
Numeric. integr. density = 51.999986583693
Total iterative time = 20.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970459D+01
MO Center= -9.2D-01, -2.1D+00, 9.4D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464393 2 O s
39 0.025248 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960244D+01
MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464456 5 O s
126 0.029934 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482363D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560328 6 N s 147 0.458883 6 N s
155 0.039544 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481963D+01
MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560311 3 N s 60 0.458891 3 N s
68 0.038052 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479206D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.040997 7 N s 188 -0.029096 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069533D+01
MO Center= -3.0D-01, -9.7D-01, 7.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453219 1 C s
10 0.069647 1 C s 6 0.028124 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069096D+01
MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566500 4 C s 89 0.453287 4 C s
97 0.068687 4 C s 93 0.026729 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260501D+00
MO Center= -4.7D-01, -1.4D+00, 8.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404528 2 O s 39 0.249287 2 O s
6 0.212196 1 C s 64 0.153566 3 N s
180 0.142627 7 N s 31 -0.138054 2 O s
151 0.128664 6 N s 10 0.097851 1 C s
93 0.091756 4 C s 2 -0.088548 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209738D+00
MO Center= -1.2D-01, 1.6D-01, -2.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.273603 2 O s 151 -0.229326 6 N s
122 -0.226299 5 O s 93 -0.210255 4 C s
39 0.198714 2 O s 126 -0.173242 5 O s
64 -0.164022 3 N s 180 -0.129471 7 N s
97 -0.095252 4 C s 31 -0.093475 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147927D+00
MO Center= -2.8D-02, 1.2D+00, -8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.395485 5 O s 126 0.263539 5 O s
180 -0.198830 7 N s 151 -0.164975 6 N s
118 -0.136216 5 O s 35 0.126420 2 O s
93 0.113887 4 C s 95 0.113815 4 C py
91 0.096609 4 C py 6 -0.089792 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047852D+00
MO Center= -3.3D-01, 1.2D-01, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.418947 3 N s 151 -0.235416 6 N s
68 0.183952 3 N s 180 -0.173598 7 N s
60 -0.144019 3 N s 155 -0.123218 6 N s
184 -0.096667 7 N s 59 -0.092782 3 N s
147 0.082903 6 N s 6 0.075039 1 C s
Vector 12 Occ=2.000000D+00 E=-9.399585D-01
MO Center= 5.3D-01, 2.1D-03, 9.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301598 6 N s 180 -0.297720 7 N s
6 -0.216690 1 C s 122 -0.139414 5 O s
155 0.138991 6 N s 93 0.135650 4 C s
184 -0.119896 7 N s 35 0.112565 2 O s
147 -0.101282 6 N s 176 0.100444 7 N s
Vector 13 Occ=2.000000D+00 E=-7.756145D-01
MO Center= -2.0D-01, -3.9D-01, 3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213167 4 C s 37 -0.178496 2 O py
66 0.154149 3 N py 152 -0.140262 6 N px
6 -0.136773 1 C s 7 0.129949 1 C px
33 -0.120209 2 O py 41 -0.117436 2 O py
225 -0.116640 10 H s 151 -0.114951 6 N s
Vector 14 Occ=2.000000D+00 E=-7.558290D-01
MO Center= -3.0D-01, -1.6D-01, 7.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.237769 1 C s 180 -0.167755 7 N s
65 0.156372 3 N px 93 0.152132 4 C s
215 -0.144520 9 H s 37 0.141594 2 O py
64 -0.139440 3 N s 152 -0.129283 6 N px
68 -0.113725 3 N s 153 0.113936 6 N py
Vector 15 Occ=2.000000D+00 E=-6.629048D-01
MO Center= -2.9D-01, -4.3D-01, 2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.198182 1 C py 66 -0.157720 3 N py
93 -0.150019 4 C s 182 0.146513 7 N py
153 -0.142159 6 N py 37 -0.129871 2 O py
4 0.128529 1 C py 65 0.128677 3 N px
126 0.123053 5 O s 215 -0.119820 9 H s
Vector 16 Occ=2.000000D+00 E=-6.348254D-01
MO Center= -1.2D-01, -6.4D-01, 7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213003 2 O py 153 -0.163190 6 N py
66 0.145511 3 N py 33 0.143178 2 O py
41 0.141910 2 O py 205 -0.133666 8 H s
8 -0.124055 1 C py 93 0.113367 4 C s
94 -0.113108 4 C px 149 -0.106993 6 N py
Vector 17 Occ=2.000000D+00 E=-6.021817D-01
MO Center= -6.0D-03, 2.5D-01, -8.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.191740 6 N px 65 0.174643 3 N px
225 0.141945 10 H s 215 -0.132150 9 H s
94 -0.128803 4 C px 148 0.128968 6 N px
9 -0.123929 1 C pz 96 -0.119331 4 C pz
61 0.116475 3 N px 67 -0.101531 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.905331D-01
MO Center= -8.2D-02, 5.3D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.145820 6 N px 94 -0.144109 4 C px
9 0.143172 1 C pz 67 0.140153 3 N pz
65 0.133466 3 N px 38 0.130703 2 O pz
154 0.122091 6 N pz 42 0.111969 2 O pz
71 0.111409 3 N pz 183 0.110238 7 N pz
Vector 19 Occ=2.000000D+00 E=-5.336143D-01
MO Center= -5.0D-01, 8.0D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.266705 5 O s 124 0.254476 5 O py
36 0.217503 2 O px 122 0.208371 5 O s
120 0.180259 5 O py 95 -0.176824 4 C py
40 0.169024 2 O px 128 0.162115 5 O py
32 0.148305 2 O px 93 -0.147030 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119976D-01
MO Center= -4.1D-01, -4.2D-01, -5.8D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.292932 2 O pz 42 0.255494 2 O pz
34 0.195865 2 O pz 96 -0.177248 4 C pz
125 -0.140239 5 O pz 154 -0.125293 6 N pz
129 -0.120261 5 O pz 92 -0.111887 4 C pz
9 0.107281 1 C pz 158 -0.106616 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.111039D-01
MO Center= -4.5D-01, -3.6D-01, 1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.272944 2 O px 40 0.215301 2 O px
39 -0.192874 2 O s 32 0.185824 2 O px
124 -0.172412 5 O py 126 -0.141363 5 O s
95 0.125685 4 C py 35 -0.124968 2 O s
122 -0.124891 5 O s 120 -0.122702 5 O py
Vector 22 Occ=2.000000D+00 E=-4.297915D-01
MO Center= 2.1D-01, 4.0D-01, 3.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.222630 5 O pz 183 -0.222393 7 N pz
129 0.188582 5 O pz 154 -0.183894 6 N pz
187 -0.183031 7 N pz 38 0.157689 2 O pz
158 -0.155373 6 N pz 121 0.149068 5 O pz
42 0.144761 2 O pz 179 -0.144053 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.260094D-01
MO Center= 7.8D-01, -3.0D-01, 1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.254313 7 N px 180 0.252637 7 N s
185 0.215412 7 N px 184 0.212430 7 N s
177 0.178486 7 N px 182 -0.173566 7 N py
186 -0.152684 7 N py 6 -0.140925 1 C s
123 0.132507 5 O px 151 -0.128970 6 N s
Vector 24 Occ=2.000000D+00 E=-3.944954D-01
MO Center= -5.2D-01, 9.3D-02, -7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324371 3 N pz 71 0.299338 3 N pz
63 0.208516 3 N pz 154 -0.173566 6 N pz
38 -0.172455 2 O pz 42 -0.162172 2 O pz
158 -0.159831 6 N pz 125 -0.131923 5 O pz
34 -0.115365 2 O pz 129 -0.114613 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.573003D-01
MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362222 5 O px 127 0.329372 5 O px
119 0.245862 5 O px 184 -0.146497 7 N s
159 -0.144271 6 N s 112 0.142800 4 C dxy
66 0.128280 3 N py 182 0.108431 7 N py
153 -0.094307 6 N py 152 0.090111 6 N px
Vector 26 Occ=2.000000D+00 E=-2.907203D-01
MO Center= 3.1D-01, 2.9D-01, 5.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245327 6 N pz 154 0.236406 6 N pz
183 -0.228482 7 N pz 187 -0.224974 7 N pz
125 -0.213974 5 O pz 129 -0.198526 5 O pz
9 -0.164134 1 C pz 13 -0.155805 1 C pz
150 0.154407 6 N pz 179 -0.150526 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.160217D-02
MO Center= -6.9D-01, -2.3D+00, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.837856 4 C s 207 -1.715452 8 H s
188 1.536478 7 N s 16 -1.475868 1 C py
14 -1.424665 1 C s 72 1.233602 3 N s
217 -0.967321 9 H s 103 -0.607991 4 C py
73 -0.447083 3 N px 227 -0.446601 10 H s
Vector 28 Occ=0.000000D+00 E= 6.607350D-03
MO Center= 2.8D-01, -3.9D-01, 9.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.595981 8 H s 227 -1.481246 10 H s
217 -1.322361 9 H s 16 1.066625 1 C py
188 0.992195 7 N s 160 0.692945 6 N px
161 0.520605 6 N py 226 -0.516196 10 H s
73 -0.482389 3 N px 130 0.454994 5 O s
Vector 29 Occ=0.000000D+00 E= 1.169104D-02
MO Center= 1.9D-01, 4.5D-01, -8.8D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.166466 9 H s 227 -2.157969 10 H s
188 1.941197 7 N s 14 -1.604185 1 C s
101 1.534374 4 C s 160 1.501782 6 N px
73 1.465777 3 N px 159 -1.448671 6 N s
16 -0.955504 1 C py 216 0.722616 9 H s
Vector 30 Occ=0.000000D+00 E= 4.138236D-02
MO Center= -2.7D-01, -3.9D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.585062 1 C pz 73 0.981035 3 N px
104 0.969866 4 C pz 160 0.738055 6 N px
75 -0.650681 3 N pz 216 0.568319 9 H s
72 0.539456 3 N s 101 -0.521382 4 C s
16 0.455733 1 C py 10 -0.444727 1 C s
Vector 31 Occ=0.000000D+00 E= 5.149100D-02
MO Center= -1.2D-01, -1.7D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.340129 1 C s 101 5.004942 4 C s
72 -3.402589 3 N s 188 -3.121709 7 N s
97 1.891141 4 C s 10 1.823025 1 C s
217 -1.644266 9 H s 227 -1.589941 10 H s
159 -1.496248 6 N s 130 -1.401564 5 O s
Vector 32 Occ=0.000000D+00 E= 5.985290D-02
MO Center= -1.1D+00, 8.8D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.688811 4 C py 101 3.596368 4 C s
16 -2.989884 1 C py 159 -2.666706 6 N s
72 -2.337030 3 N s 15 -2.297300 1 C px
130 2.165697 5 O s 43 -2.079756 2 O s
207 -1.923936 8 H s 10 1.429489 1 C s
Vector 33 Occ=0.000000D+00 E= 6.224252D-02
MO Center= 3.9D-01, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.970824 7 N s 15 -4.340012 1 C px
159 -2.794004 6 N s 72 -2.183485 3 N s
16 2.062120 1 C py 101 1.748970 4 C s
102 1.715702 4 C px 217 -1.620263 9 H s
130 -1.528522 5 O s 207 1.297741 8 H s
Vector 34 Occ=0.000000D+00 E= 7.004190D-02
MO Center= 2.0D-01, -4.0D-01, 2.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.061385 4 C s 14 0.808075 1 C s
72 -0.776097 3 N s 13 -0.673959 1 C pz
159 -0.588273 6 N s 191 0.545089 7 N pz
187 0.369310 7 N pz 217 -0.362640 9 H s
97 0.339640 4 C s 9 -0.324332 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.360147D-02
MO Center= -3.5D-01, 3.6D-01, -6.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.024749 1 C pz 104 -1.701106 4 C pz
160 -0.865309 6 N px 159 0.789395 6 N s
191 -0.739068 7 N pz 101 -0.731603 4 C s
100 0.473346 4 C pz 226 0.459528 10 H s
73 -0.452906 3 N px 75 -0.412359 3 N pz
Vector 36 Occ=0.000000D+00 E= 9.115519D-02
MO Center= -2.7D-01, 9.2D-01, -1.8D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.882561 4 C pz 17 -0.983366 1 C pz
162 -0.782920 6 N pz 159 0.725980 6 N s
133 -0.665871 5 O pz 14 0.657808 1 C s
188 -0.623738 7 N s 100 0.548339 4 C pz
191 0.541787 7 N pz 103 0.538575 4 C py
Vector 37 Occ=0.000000D+00 E= 9.649139D-02
MO Center= 8.4D-03, -7.8D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.134935 7 N s 72 6.719556 3 N s
14 5.195158 1 C s 159 4.514882 6 N s
16 -4.446021 1 C py 101 -3.781966 4 C s
207 -3.707435 8 H s 103 3.458953 4 C py
43 -3.054848 2 O s 102 2.954335 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089498D-01
MO Center= -1.5D-01, 9.4D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.506590 6 N s 14 8.392875 1 C s
101 -7.717865 4 C s 102 -6.470330 4 C px
72 -3.467321 3 N s 227 3.095123 10 H s
217 -3.068396 9 H s 103 3.046342 4 C py
188 -2.668266 7 N s 15 -2.393468 1 C px
Vector 39 Occ=0.000000D+00 E= 1.178208D-01
MO Center= 8.5D-02, -9.8D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.193349 4 C s 14 -17.397381 1 C s
188 11.913297 7 N s 16 -10.617991 1 C py
159 -8.560814 6 N s 103 -7.792837 4 C py
207 -3.215043 8 H s 74 -2.789891 3 N py
190 2.721122 7 N py 43 -2.603728 2 O s
Vector 40 Occ=0.000000D+00 E= 1.364255D-01
MO Center= 1.2D-01, 1.5D-01, 3.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.141944 1 C s 75 -1.372875 3 N pz
16 1.231420 1 C py 97 1.208957 4 C s
72 -1.124927 3 N s 10 0.983729 1 C s
162 0.967943 6 N pz 101 -0.872273 4 C s
217 -0.735119 9 H s 73 -0.663328 3 N px
Vector 41 Occ=0.000000D+00 E= 1.390359D-01
MO Center= -2.5D+00, 1.9D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.801365 6 N s 14 9.371681 1 C s
101 -7.484406 4 C s 16 7.380271 1 C py
188 -6.208571 7 N s 73 -6.008719 3 N px
217 -4.886107 9 H s 72 -4.669373 3 N s
103 3.461432 4 C py 160 -2.920515 6 N px
Vector 42 Occ=0.000000D+00 E= 1.442784D-01
MO Center= 1.0D+00, 4.4D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.795686 7 N s 159 -7.115380 6 N s
14 6.685688 1 C s 161 5.326351 6 N py
101 -3.984813 4 C s 190 3.995280 7 N py
160 3.448576 6 N px 72 2.590090 3 N s
227 -2.388280 10 H s 74 1.849441 3 N py
Vector 43 Occ=0.000000D+00 E= 1.534066D-01
MO Center= 1.7D+00, 5.4D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.754887 7 N s 159 -6.389826 6 N s
160 -4.429442 6 N px 190 3.973467 7 N py
227 3.474641 10 H s 73 -3.372347 3 N px
101 -3.265533 4 C s 161 2.404115 6 N py
97 -1.875652 4 C s 216 -1.797192 9 H s
Vector 44 Occ=0.000000D+00 E= 1.727989D-01
MO Center= -3.8D-01, -1.2D+00, 3.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.910422 4 C s 16 -12.244725 1 C py
14 -9.655190 1 C s 159 -6.665258 6 N s
10 5.272978 1 C s 103 -5.163625 4 C py
188 4.702446 7 N s 207 -4.040400 8 H s
190 3.684600 7 N py 160 -2.542925 6 N px
Vector 45 Occ=0.000000D+00 E= 1.855060D-01
MO Center= 3.7D-01, -5.3D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.537498 4 C s 97 3.318675 4 C s
15 2.639147 1 C px 188 2.533225 7 N s
189 -2.376564 7 N px 103 2.284809 4 C py
160 2.092329 6 N px 72 2.053987 3 N s
190 2.032907 7 N py 43 1.971305 2 O s
Vector 46 Occ=0.000000D+00 E= 2.001053D-01
MO Center= -1.6D-01, 5.0D-01, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.062357 4 C s 72 -4.312852 3 N s
159 -2.648518 6 N s 16 -2.573643 1 C py
97 2.489816 4 C s 75 -2.129768 3 N pz
104 1.886889 4 C pz 162 -1.839883 6 N pz
103 -1.704053 4 C py 14 -1.422397 1 C s
Vector 47 Occ=0.000000D+00 E= 2.006665D-01
MO Center= 8.6D-02, -1.4D-01, -6.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.888327 4 C s 159 -7.163463 6 N s
16 -6.564631 1 C py 72 -6.291812 3 N s
14 -6.001110 1 C s 103 -4.644916 4 C py
97 4.517110 4 C s 188 2.232266 7 N s
74 -1.842268 3 N py 73 -1.662513 3 N px
Vector 48 Occ=0.000000D+00 E= 2.077657D-01
MO Center= 6.5D-01, -8.1D-01, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.788672 7 N pz 162 -2.152267 6 N pz
101 1.600194 4 C s 14 -1.506540 1 C s
16 -1.306829 1 C py 17 -1.006535 1 C pz
75 0.855782 3 N pz 46 -0.690947 2 O pz
189 -0.625867 7 N px 159 0.615526 6 N s
Vector 49 Occ=0.000000D+00 E= 2.181226D-01
MO Center= 1.4D-01, -1.1D+00, 6.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.662666 1 C s 72 -8.761592 3 N s
16 5.865797 1 C py 188 -4.147139 7 N s
10 4.024535 1 C s 97 3.777513 4 C s
101 -3.223545 4 C s 206 2.964425 8 H s
159 -2.799122 6 N s 43 -1.892270 2 O s
Vector 50 Occ=0.000000D+00 E= 2.296598D-01
MO Center= -5.0D-01, 9.9D-02, -3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.271932 1 C s 16 5.366514 1 C py
74 5.376373 3 N py 15 -3.822478 1 C px
102 3.524366 4 C px 101 -3.204767 4 C s
190 -3.026802 7 N py 160 2.824341 6 N px
159 -2.440043 6 N s 161 -2.297159 6 N py
Vector 51 Occ=0.000000D+00 E= 2.423386D-01
MO Center= -1.8D-01, -4.7D-01, -6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.813035 6 N s 101 -10.926676 4 C s
14 8.188004 1 C s 72 -7.886719 3 N s
16 6.868062 1 C py 190 -6.019227 7 N py
188 -4.542662 7 N s 74 4.078329 3 N py
15 -3.714343 1 C px 226 -3.489443 10 H s
Vector 52 Occ=0.000000D+00 E= 2.483238D-01
MO Center= -1.7D-01, -9.2D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.964342 1 C s 16 8.424361 1 C py
101 -8.442367 4 C s 72 -5.990998 3 N s
161 5.999332 6 N py 10 5.872182 1 C s
188 5.595235 7 N s 159 -3.336670 6 N s
73 -3.006721 3 N px 97 2.682633 4 C s
Vector 53 Occ=0.000000D+00 E= 2.504478D-01
MO Center= -5.7D-01, -1.1D+00, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.877182 6 N s 188 -3.276690 7 N s
17 2.546726 1 C pz 101 -2.285333 4 C s
161 -2.047627 6 N py 190 -1.985956 7 N py
46 -1.969613 2 O pz 191 -1.543668 7 N pz
15 -1.376376 1 C px 75 -1.339504 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.704519D-01
MO Center= -5.5D-02, 2.4D-01, -8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.973992 1 C s 159 6.407968 6 N s
188 -6.141938 7 N s 73 -4.624727 3 N px
216 -4.159556 9 H s 10 3.723606 1 C s
226 -3.717302 10 H s 74 3.684823 3 N py
101 -2.847411 4 C s 97 2.354452 4 C s
Vector 55 Occ=0.000000D+00 E= 2.823973D-01
MO Center= -2.9D-02, 2.5D-01, -7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.878015 7 N s 14 10.308179 1 C s
101 -8.952571 4 C s 226 4.530625 10 H s
74 4.179537 3 N py 160 -4.131031 6 N px
73 4.070872 3 N px 43 -3.997910 2 O s
216 3.799357 9 H s 161 -3.598203 6 N py
Vector 56 Occ=0.000000D+00 E= 2.931137D-01
MO Center= -2.0D-02, -1.3D-02, 7.9D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.846957 7 N s 72 -11.888511 3 N s
161 8.876476 6 N py 159 -8.531554 6 N s
216 6.408364 9 H s 73 5.765953 3 N px
101 -4.997777 4 C s 190 4.911797 7 N py
102 -4.686642 4 C px 14 4.307426 1 C s
Vector 57 Occ=0.000000D+00 E= 3.039485D-01
MO Center= -5.8D-01, -4.3D-01, -5.5D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.356771 6 N s 188 -6.264472 7 N s
72 5.300096 3 N s 101 -4.285553 4 C s
160 -3.732112 6 N px 16 -2.752581 1 C py
45 -2.621492 2 O py 206 -2.360384 8 H s
189 2.264791 7 N px 130 -2.244711 5 O s
Vector 58 Occ=0.000000D+00 E= 3.176815D-01
MO Center= 1.7D-01, 4.5D-01, -9.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.713703 7 N s 159 -15.127704 6 N s
190 8.543194 7 N py 101 -6.978409 4 C s
14 5.634806 1 C s 206 4.056331 8 H s
103 3.822713 4 C py 161 3.676968 6 N py
160 -3.338172 6 N px 97 -3.315584 4 C s
Vector 59 Occ=0.000000D+00 E= 3.206409D-01
MO Center= -3.3D-01, 1.7D+00, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.975319 7 N s 159 -5.045607 6 N s
104 -3.116806 4 C pz 133 2.511662 5 O pz
190 2.365127 7 N py 17 2.222471 1 C pz
46 -1.330686 2 O pz 191 -1.322028 7 N pz
160 -1.162531 6 N px 162 1.150551 6 N pz
Vector 60 Occ=0.000000D+00 E= 3.312966D-01
MO Center= -1.2D-01, 3.2D-01, -2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.295736 4 C s 14 13.149525 1 C s
72 9.958739 3 N s 188 -9.366246 7 N s
73 8.453205 3 N px 103 5.853619 4 C py
160 5.566251 6 N px 97 -4.429154 4 C s
226 -4.192265 10 H s 216 4.146013 9 H s
Vector 61 Occ=0.000000D+00 E= 3.386068D-01
MO Center= -9.1D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.336747 6 N s 188 -21.314957 7 N s
14 7.991084 1 C s 101 -7.900133 4 C s
190 -7.459881 7 N py 161 -6.692201 6 N py
103 4.346792 4 C py 160 4.294901 6 N px
102 -4.245015 4 C px 226 -3.874917 10 H s
Vector 62 Occ=0.000000D+00 E= 3.452431D-01
MO Center= 2.1D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.890808 6 N s 188 -26.458880 7 N s
14 18.737042 1 C s 101 -18.640655 4 C s
103 9.304148 4 C py 16 8.389851 1 C py
161 -7.474429 6 N py 190 -7.436185 7 N py
160 -7.021154 6 N px 97 -5.454268 4 C s
Vector 63 Occ=0.000000D+00 E= 3.638090D-01
MO Center= 8.7D-02, 3.9D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.749357 6 N s 188 -22.444083 7 N s
101 -20.017888 4 C s 14 17.721766 1 C s
16 15.009983 1 C py 72 -11.186318 3 N s
190 -10.377066 7 N py 161 -8.538021 6 N py
103 7.589077 4 C py 130 6.856125 5 O s
Vector 64 Occ=0.000000D+00 E= 3.760013D-01
MO Center= -3.5D-01, -1.1D+00, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.411554 7 N s 43 12.520063 2 O s
101 -8.504889 4 C s 159 7.260228 6 N s
97 -5.729402 4 C s 16 5.489784 1 C py
160 -5.259958 6 N px 74 4.003149 3 N py
161 -3.299986 6 N py 189 3.169079 7 N px
Vector 65 Occ=0.000000D+00 E= 3.847205D-01
MO Center= -1.1D-01, -4.7D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.038508 4 C s 16 -10.370877 1 C py
159 -9.697809 6 N s 188 9.343896 7 N s
14 -7.888105 1 C s 190 6.568647 7 N py
160 -6.098687 6 N px 43 -6.004526 2 O s
103 -5.917858 4 C py 10 5.233175 1 C s
Vector 66 Occ=0.000000D+00 E= 4.032934D-01
MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.009553 5 O s 188 -9.839476 7 N s
74 -6.501018 3 N py 161 -5.088131 6 N py
159 4.651337 6 N s 97 -4.366426 4 C s
132 -4.237830 5 O py 190 -3.015630 7 N py
45 -2.980510 2 O py 101 -2.942556 4 C s
Vector 67 Occ=0.000000D+00 E= 4.745642D-01
MO Center= -5.1D-01, -5.3D-02, -8.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.383154 6 N s 101 -7.366614 4 C s
216 -6.082409 9 H s 16 4.957489 1 C py
73 -4.616086 3 N px 188 -4.229806 7 N s
130 3.960034 5 O s 14 3.790367 1 C s
12 3.303842 1 C py 226 -3.205396 10 H s
Vector 68 Occ=0.000000D+00 E= 5.041592D-01
MO Center= 4.1D-02, 4.4D-01, -3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.301550 6 N s 188 -12.953100 7 N s
97 -11.876761 4 C s 101 -10.288455 4 C s
14 7.845817 1 C s 10 7.253843 1 C s
190 -5.460350 7 N py 130 4.696575 5 O s
161 -3.931625 6 N py 226 -3.913680 10 H s
Vector 69 Occ=0.000000D+00 E= 5.214377D-01
MO Center= -2.2D-01, -6.1D-01, 7.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.451979 6 N s 10 5.391507 1 C s
97 -4.767784 4 C s 188 -3.992357 7 N s
206 -3.391179 8 H s 16 -3.024676 1 C py
101 2.470460 4 C s 130 2.467686 5 O s
190 -2.268949 7 N py 43 -2.201951 2 O s
Vector 70 Occ=0.000000D+00 E= 5.466924D-01
MO Center= -1.5D-01, -2.9D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.704479 1 C s 188 -5.656192 7 N s
159 3.094300 6 N s 72 2.833194 3 N s
43 -2.566976 2 O s 160 2.041886 6 N px
14 1.768203 1 C s 6 -1.675191 1 C s
190 -1.592243 7 N py 13 1.550065 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.588723D-01
MO Center= -1.9D-02, -5.3D-01, -6.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.180115 1 C s 97 13.590783 4 C s
72 -6.529016 3 N s 101 6.078292 4 C s
14 6.010032 1 C s 6 -4.975090 1 C s
73 -4.758998 3 N px 184 -4.275515 7 N s
43 -4.028769 2 O s 188 -3.842777 7 N s
Vector 72 Occ=0.000000D+00 E= 5.799823D-01
MO Center= -3.0D-01, -1.3D+00, 2.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.095786 3 N s 10 11.384138 1 C s
14 9.307611 1 C s 68 -5.855920 3 N s
16 5.696083 1 C py 206 5.582434 8 H s
74 4.785596 3 N py 12 4.433517 1 C py
216 3.672631 9 H s 97 3.528801 4 C s
Vector 73 Occ=0.000000D+00 E= 6.004864D-01
MO Center= -2.5D-01, 9.4D-02, -2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.164719 7 N s 159 -3.367535 6 N s
10 -3.195892 1 C s 97 2.867627 4 C s
14 -2.305153 1 C s 72 1.799123 3 N s
190 1.691362 7 N py 100 -1.671827 4 C pz
101 1.662657 4 C s 68 1.456703 3 N s
Vector 74 Occ=0.000000D+00 E= 6.076735D-01
MO Center= 5.3D-01, -5.6D-02, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.879337 3 N s 188 8.581596 7 N s
68 6.798777 3 N s 14 -6.639801 1 C s
16 -5.493029 1 C py 99 5.444047 4 C py
130 -4.945622 5 O s 190 4.852817 7 N py
226 -4.480573 10 H s 101 4.428868 4 C s
Vector 75 Occ=0.000000D+00 E= 6.267320D-01
MO Center= -1.1D-01, -5.5D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.351609 4 C s 188 5.305935 7 N s
159 -5.134220 6 N s 10 -4.753555 1 C s
160 3.216671 6 N px 43 2.161494 2 O s
101 1.964053 4 C s 226 -1.955214 10 H s
93 -1.881985 4 C s 155 -1.798584 6 N s
Vector 76 Occ=0.000000D+00 E= 6.324491D-01
MO Center= -8.3D-02, -3.8D-01, 2.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.168015 4 C s 159 -8.712385 6 N s
188 7.700050 7 N s 10 -7.245106 1 C s
99 -5.695555 4 C py 43 5.367125 2 O s
155 -4.679900 6 N s 68 -4.543350 3 N s
72 -4.322149 3 N s 160 4.338916 6 N px
Vector 77 Occ=0.000000D+00 E= 6.566196D-01
MO Center= -2.6D-01, 7.2D-01, -9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.904871 6 N s 216 7.276166 9 H s
72 -5.826990 3 N s 73 5.796695 3 N px
226 -5.455343 10 H s 102 -5.199657 4 C px
101 -4.758847 4 C s 97 -4.422870 4 C s
10 -4.184760 1 C s 161 4.083616 6 N py
Vector 78 Occ=0.000000D+00 E= 6.636115D-01
MO Center= 6.0D-02, -2.2D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.180996 4 C s 11 -6.160169 1 C px
72 -5.845190 3 N s 184 4.999501 7 N s
188 3.151857 7 N s 43 -2.968163 2 O s
93 -2.928247 4 C s 39 -2.668910 2 O s
189 -2.586991 7 N px 98 2.329579 4 C px
Vector 79 Occ=0.000000D+00 E= 6.938776D-01
MO Center= -1.4D-01, -4.0D-01, 2.5D-03, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.402530 3 N s 159 -2.844274 6 N s
98 2.059119 4 C px 102 1.830942 4 C px
161 -1.420083 6 N py 226 1.331648 10 H s
100 -1.158527 4 C pz 216 -1.044507 9 H s
74 1.018323 3 N py 162 0.945606 6 N pz
Vector 80 Occ=0.000000D+00 E= 7.216968D-01
MO Center= -5.3D-01, 5.6D-01, -6.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.570500 3 N s 155 -4.966471 6 N s
101 -4.233922 4 C s 73 3.873772 3 N px
12 -3.846849 1 C py 98 3.665443 4 C px
69 3.546449 3 N px 184 -3.211378 7 N s
10 -3.166785 1 C s 97 -3.083145 4 C s
Vector 81 Occ=0.000000D+00 E= 7.246367D-01
MO Center= 8.0D-02, 2.7D-01, -1.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.518648 4 C s 12 2.697847 1 C py
14 -2.604543 1 C s 155 2.322936 6 N s
72 -2.238665 3 N s 73 -2.212374 3 N px
159 2.160847 6 N s 216 -1.985490 9 H s
43 1.879605 2 O s 190 -1.796947 7 N py
Vector 82 Occ=0.000000D+00 E= 7.328805D-01
MO Center= -3.3D-02, -1.1D-01, 2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.568391 1 C s 101 -11.240644 4 C s
99 -7.885604 4 C py 130 6.496641 5 O s
16 4.878985 1 C py 184 4.303084 7 N s
72 -4.044894 3 N s 97 -3.786688 4 C s
126 3.559425 5 O s 103 3.044034 4 C py
Vector 83 Occ=0.000000D+00 E= 7.351038D-01
MO Center= -2.0D-01, 9.4D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.106631 4 C s 98 -5.309094 4 C px
10 4.946035 1 C s 130 -4.889562 5 O s
101 4.460021 4 C s 72 -4.218464 3 N s
160 -4.034261 6 N px 226 3.186562 10 H s
43 -3.081932 2 O s 184 3.038501 7 N s
Vector 84 Occ=0.000000D+00 E= 7.716014D-01
MO Center= 1.8D-01, 5.0D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.952076 6 N s 155 -4.500457 6 N s
101 -3.851446 4 C s 160 -2.798822 6 N px
188 2.473405 7 N s 68 -2.372325 3 N s
11 -2.041606 1 C px 72 -1.685681 3 N s
151 1.656164 6 N s 73 -1.543255 3 N px
Vector 85 Occ=0.000000D+00 E= 7.750402D-01
MO Center= 4.2D-01, 2.0D-01, -9.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.212067 6 N s 155 -5.772014 6 N s
101 -4.551981 4 C s 68 -3.502967 3 N s
72 -3.444640 3 N s 73 -2.929731 3 N px
160 -2.843641 6 N px 11 -2.723207 1 C px
151 2.006465 6 N s 98 -1.989603 4 C px
Vector 86 Occ=0.000000D+00 E= 8.205705D-01
MO Center= 6.0D-01, 5.8D-02, 7.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.385475 4 C s 188 9.400095 7 N s
159 -8.057214 6 N s 10 6.304470 1 C s
68 -5.691261 3 N s 43 -5.537439 2 O s
161 4.654918 6 N py 160 4.298279 6 N px
226 -4.273537 10 H s 156 3.492071 6 N px
Vector 87 Occ=0.000000D+00 E= 8.294232D-01
MO Center= -1.5D-01, 8.0D-02, 3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.030348 3 N s 72 -7.523137 3 N s
97 -5.367381 4 C s 160 -5.139206 6 N px
159 4.904607 6 N s 184 -4.624869 7 N s
155 -3.911758 6 N s 226 3.851784 10 H s
73 -3.606448 3 N px 101 -3.460278 4 C s
Vector 88 Occ=0.000000D+00 E= 8.364204D-01
MO Center= 6.4D-02, 4.2D-02, -2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.674997 3 N s 184 6.593908 7 N s
68 -6.228372 3 N s 10 -5.427370 1 C s
73 4.964186 3 N px 188 -4.955176 7 N s
155 4.400025 6 N s 97 -3.134664 4 C s
216 3.122041 9 H s 160 3.001508 6 N px
Vector 89 Occ=0.000000D+00 E= 8.435638D-01
MO Center= 7.7D-01, -5.2D-01, 1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.581950 7 N s 159 17.690270 6 N s
10 10.182244 1 C s 14 8.946692 1 C s
101 -7.548482 4 C s 160 -4.042504 6 N px
68 -4.016419 3 N s 99 3.665068 4 C py
155 -3.452064 6 N s 130 -3.343131 5 O s
Vector 90 Occ=0.000000D+00 E= 8.575734D-01
MO Center= 6.6D-01, -1.2D-01, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.284761 6 N s 188 -6.563283 7 N s
101 -3.332006 4 C s 155 -3.029772 6 N s
97 -2.717761 4 C s 160 -2.700599 6 N px
14 2.678914 1 C s 161 -2.059715 6 N py
72 -1.699598 3 N s 43 1.543893 2 O s
Vector 91 Occ=0.000000D+00 E= 8.610840D-01
MO Center= -5.3D-01, -6.2D-01, 1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.208845 7 N s 159 -10.831666 6 N s
101 9.631240 4 C s 68 -9.357376 3 N s
14 -8.622407 1 C s 184 -6.846571 7 N s
10 6.074920 1 C s 16 -4.738448 1 C py
12 4.439985 1 C py 190 4.106915 7 N py
Vector 92 Occ=0.000000D+00 E= 8.689974D-01
MO Center= -2.8D-01, -9.4D-01, 3.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.136031 3 N s 184 1.427970 7 N s
10 -1.200696 1 C s 159 1.128823 6 N s
26 1.061640 1 C dxz 14 1.010726 1 C s
69 1.005735 3 N px 72 -1.006604 3 N s
97 -0.890914 4 C s 101 -0.845955 4 C s
Vector 93 Occ=0.000000D+00 E= 9.217977D-01
MO Center= 1.6D-01, -5.0D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.728426 6 N s 159 -10.230896 6 N s
101 8.861732 4 C s 16 -7.489178 1 C py
43 -7.502462 2 O s 14 -7.164958 1 C s
188 5.906750 7 N s 97 -5.824579 4 C s
72 4.873931 3 N s 184 -4.877792 7 N s
Vector 94 Occ=0.000000D+00 E= 9.468619D-01
MO Center= -1.4D-01, -1.3D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.081745 7 N s 10 -8.745731 1 C s
155 -6.235020 6 N s 11 -6.074031 1 C px
68 5.962714 3 N s 12 -4.494835 1 C py
43 -3.966212 2 O s 185 -3.940247 7 N px
98 3.590533 4 C px 188 -3.469637 7 N s
Vector 95 Occ=0.000000D+00 E= 9.583400D-01
MO Center= 4.8D-02, -1.7D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.209710 7 N s 188 -4.619621 7 N s
155 -4.251991 6 N s 43 -3.854295 2 O s
11 -3.497396 1 C px 12 -3.153766 1 C py
130 2.995134 5 O s 159 2.998755 6 N s
97 -2.503415 4 C s 10 -2.480193 1 C s
Vector 96 Occ=0.000000D+00 E= 9.707542D-01
MO Center= 6.8D-01, -1.7D-01, 1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.783107 6 N s 188 -17.749132 7 N s
155 -10.362277 6 N s 10 7.568765 1 C s
14 7.427664 1 C s 99 -7.406921 4 C py
101 -6.995133 4 C s 190 -6.740444 7 N py
130 6.280504 5 O s 68 -5.834685 3 N s
Vector 97 Occ=0.000000D+00 E= 1.009424D+00
MO Center= -3.3D-01, -7.1D-01, 8.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.497130 7 N s 10 6.916724 1 C s
69 -5.478498 3 N px 97 5.078692 4 C s
68 -4.015048 3 N s 99 -3.918721 4 C py
39 -3.401624 2 O s 11 3.325910 1 C px
155 -3.090093 6 N s 159 -2.996024 6 N s
Vector 98 Occ=0.000000D+00 E= 1.030402D+00
MO Center= -5.1D-02, 1.6D-01, 3.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.521236 3 N s 28 -1.296699 1 C dyz
71 1.216858 3 N pz 97 -1.216316 4 C s
156 -1.175363 6 N px 158 0.985842 6 N pz
99 0.829148 4 C py 115 -0.828869 4 C dyz
39 0.760718 2 O s 159 0.736056 6 N s
Vector 99 Occ=0.000000D+00 E= 1.063575D+00
MO Center= 2.1D-02, 1.5D-01, 2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.583707 2 O s 101 -5.299642 4 C s
126 -4.598989 5 O s 97 -4.551930 4 C s
99 4.498028 4 C py 39 -4.267230 2 O s
16 3.464062 1 C py 93 3.139464 4 C s
155 3.080382 6 N s 14 3.045779 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071969D+00
MO Center= -1.1D-01, 4.8D-01, 2.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.794941 5 O s 43 5.447909 2 O s
99 -5.404954 4 C py 188 -3.530462 7 N s
126 3.088588 5 O s 128 -2.968868 5 O py
160 2.669343 6 N px 12 2.461025 1 C py
226 -2.334436 10 H s 69 -2.293145 3 N px
Vector 101 Occ=0.000000D+00 E= 1.090365D+00
MO Center= -3.9D-01, 3.0D-02, -7.6D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.744542 7 N s 188 4.470573 7 N s
97 4.430827 4 C s 159 -4.274332 6 N s
68 -4.179285 3 N s 99 -3.720898 4 C py
156 3.557150 6 N px 11 -3.466775 1 C px
101 3.429663 4 C s 155 -2.692503 6 N s
Vector 102 Occ=0.000000D+00 E= 1.101449D+00
MO Center= -7.3D-01, -7.8D-01, -9.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.448243 7 N s 101 7.213873 4 C s
159 -6.496260 6 N s 184 5.734331 7 N s
43 -5.518664 2 O s 14 -5.394908 1 C s
16 -5.143697 1 C py 11 -4.290813 1 C px
68 -3.291185 3 N s 156 3.122857 6 N px
Vector 103 Occ=0.000000D+00 E= 1.113791D+00
MO Center= -4.5D-01, -3.0D-01, -4.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.225412 7 N s 10 -7.150624 1 C s
101 -4.849269 4 C s 69 4.605216 3 N px
97 4.397741 4 C s 14 4.038367 1 C s
16 3.401017 1 C py 185 -2.827985 7 N px
103 2.599344 4 C py 11 -2.558016 1 C px
Vector 104 Occ=0.000000D+00 E= 1.152354D+00
MO Center= -7.5D-01, -1.3D+00, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.877564 2 O pz 71 1.378653 3 N pz
17 1.230694 1 C pz 46 -1.186966 2 O pz
115 0.985803 4 C dyz 100 -0.839378 4 C pz
188 0.805336 7 N s 39 0.777318 2 O s
26 0.736384 1 C dxz 68 0.638758 3 N s
Vector 105 Occ=0.000000D+00 E= 1.181535D+00
MO Center= -4.7D-01, 7.3D-01, -7.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.287464 2 O s 184 -6.622770 7 N s
11 4.645272 1 C px 126 4.115771 5 O s
130 -3.708593 5 O s 12 3.403776 1 C py
14 2.205379 1 C s 155 2.212886 6 N s
72 2.056769 3 N s 226 -2.044761 10 H s
Vector 106 Occ=0.000000D+00 E= 1.199505D+00
MO Center= -3.5D-01, -9.9D-02, -6.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.082837 4 C s 68 -12.510093 3 N s
155 -8.468363 6 N s 184 7.435354 7 N s
11 -6.346674 1 C px 72 -5.404932 3 N s
99 -5.235324 4 C py 69 -4.768420 3 N px
156 4.318890 6 N px 12 3.292759 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216321D+00
MO Center= -4.1D-02, 8.0D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.539977 1 C s 184 -4.361438 7 N s
157 -2.660227 6 N py 99 2.056183 4 C py
188 -1.935397 7 N s 6 -1.922095 1 C s
155 1.842479 6 N s 29 -1.680055 1 C dzz
97 -1.542425 4 C s 74 1.509878 3 N py
Vector 108 Occ=0.000000D+00 E= 1.224683D+00
MO Center= -2.0D-01, 1.3D+00, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.047225 1 C s 68 -3.972030 3 N s
97 3.462675 4 C s 12 1.928248 1 C py
14 1.894440 1 C s 72 -1.860923 3 N s
157 -1.860740 6 N py 6 -1.582213 1 C s
156 1.570391 6 N px 29 -1.532149 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.247089D+00
MO Center= 8.7D-02, 1.3D+00, -5.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.941232 7 N s 10 3.623723 1 C s
14 3.030794 1 C s 68 -2.962860 3 N s
159 2.709394 6 N s 184 2.709050 7 N s
101 -2.621242 4 C s 126 2.616781 5 O s
157 2.459120 6 N py 39 -2.379273 2 O s
Vector 110 Occ=0.000000D+00 E= 1.258333D+00
MO Center= -1.5D-02, 7.5D-01, -6.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.977747 1 C s 97 3.025723 4 C s
72 -2.815135 3 N s 101 2.570313 4 C s
157 -2.135758 6 N py 155 -1.956755 6 N s
126 -1.891525 5 O s 127 -1.729942 5 O px
12 1.620317 1 C py 6 -1.575823 1 C s
Vector 111 Occ=0.000000D+00 E= 1.304241D+00
MO Center= -6.3D-01, -5.3D-02, -1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.785680 2 O s 97 8.997263 4 C s
159 -8.842629 6 N s 126 -8.759292 5 O s
188 7.509241 7 N s 12 6.865160 1 C py
10 -5.795797 1 C s 184 -5.741905 7 N s
11 5.571139 1 C px 68 -5.279365 3 N s
Vector 112 Occ=0.000000D+00 E= 1.330389D+00
MO Center= -1.2D-01, -1.8D-01, -6.4D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.323626 4 C s 12 -10.311748 1 C py
10 -10.249952 1 C s 39 -8.098949 2 O s
159 -6.359030 6 N s 68 6.201608 3 N s
188 6.182605 7 N s 70 -5.143547 3 N py
72 3.917978 3 N s 93 -3.638221 4 C s
Vector 113 Occ=0.000000D+00 E= 1.349851D+00
MO Center= 2.4D-01, 1.1D-01, 8.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.709865 7 N s 10 8.598030 1 C s
157 6.705748 6 N py 159 6.132146 6 N s
126 5.217597 5 O s 99 -5.138851 4 C py
155 -4.273143 6 N s 188 -3.675257 7 N s
186 3.248436 7 N py 68 -3.179798 3 N s
Vector 114 Occ=0.000000D+00 E= 1.372368D+00
MO Center= 3.2D-01, 1.1D-01, 8.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.801380 7 N s 97 -4.182577 4 C s
157 3.950068 6 N py 12 -3.676571 1 C py
98 -3.617553 4 C px 159 3.406725 6 N s
69 2.375238 3 N px 70 -2.261868 3 N py
39 -2.199777 2 O s 186 1.975515 7 N py
Vector 115 Occ=0.000000D+00 E= 1.415971D+00
MO Center= -2.2D-01, -1.5D+00, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.610762 1 C s 39 6.506641 2 O s
97 4.525021 4 C s 6 -4.288277 1 C s
11 4.029480 1 C px 184 -3.988419 7 N s
27 -3.370517 1 C dyy 101 3.297259 4 C s
24 -3.063486 1 C dxx 99 -2.996978 4 C py
Vector 116 Occ=0.000000D+00 E= 1.426542D+00
MO Center= -4.4D-01, -2.0D-01, -8.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.912021 1 C s 97 5.184136 4 C s
99 5.061173 4 C py 126 -4.356072 5 O s
68 4.185615 3 N s 101 3.880984 4 C s
6 -3.360567 1 C s 43 -3.365535 2 O s
130 -3.266831 5 O s 159 -3.135589 6 N s
Vector 117 Occ=0.000000D+00 E= 1.436579D+00
MO Center= -1.4D-01, 6.2D-01, -2.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.180284 4 C py 97 7.139124 4 C s
126 -6.979176 5 O s 10 6.227979 1 C s
155 5.738333 6 N s 130 -4.600084 5 O s
69 4.446661 3 N px 184 -4.280292 7 N s
216 4.144922 9 H s 226 -3.982081 10 H s
Vector 118 Occ=0.000000D+00 E= 1.457440D+00
MO Center= -3.1D-01, 3.3D-01, 1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.430178 4 C py 10 6.687790 1 C s
126 -5.781962 5 O s 68 5.492851 3 N s
130 -3.129263 5 O s 72 3.045832 3 N s
156 -2.546094 6 N px 216 -2.487073 9 H s
226 2.301024 10 H s 188 -2.275798 7 N s
Vector 119 Occ=0.000000D+00 E= 1.508165D+00
MO Center= -3.1D-01, 1.8D-01, -4.0D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.534285 5 O s 155 -8.798413 6 N s
99 -8.453431 4 C py 184 8.062207 7 N s
159 -6.801213 6 N s 98 4.039194 4 C px
156 3.285439 6 N px 11 -2.892882 1 C px
12 -2.835544 1 C py 128 -2.773677 5 O py
Vector 120 Occ=0.000000D+00 E= 1.527462D+00
MO Center= 9.6D-02, 1.2D-01, 6.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.311021 4 C s 93 -4.487248 4 C s
72 -4.450412 3 N s 101 4.246819 4 C s
156 -4.023787 6 N px 114 -3.674855 4 C dyy
10 3.557368 1 C s 111 -3.485518 4 C dxx
98 -3.406954 4 C px 157 3.162844 6 N py
Vector 121 Occ=0.000000D+00 E= 1.560626D+00
MO Center= -1.9D-01, 4.6D-01, 2.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.328525 6 N s 126 6.942847 5 O s
70 5.834489 3 N py 101 5.484037 4 C s
188 5.258810 7 N s 11 -4.579690 1 C px
93 -4.530661 4 C s 39 -4.219160 2 O s
97 4.168582 4 C s 111 -3.740350 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.578320D+00
MO Center= -3.4D-01, 2.1D-01, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.533954 4 C s 159 -5.478316 6 N s
126 5.073029 5 O s 101 4.782333 4 C s
188 4.777374 7 N s 70 4.157199 3 N py
99 -4.071058 4 C py 14 -3.818468 1 C s
93 -3.756188 4 C s 155 -3.379971 6 N s
Vector 123 Occ=0.000000D+00 E= 1.580496D+00
MO Center= -9.3D-02, -2.3D-01, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.519750 4 C s 10 11.586028 1 C s
68 -10.546164 3 N s 72 -8.988199 3 N s
99 -7.632301 4 C py 69 -6.349598 3 N px
14 5.057989 1 C s 155 -4.732005 6 N s
156 4.305775 6 N px 126 3.625283 5 O s
Vector 124 Occ=0.000000D+00 E= 1.585375D+00
MO Center= 2.5D-01, -3.1D-01, 4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.220709 4 C s 68 -5.859424 3 N s
99 -5.535475 4 C py 155 -4.545633 6 N s
72 -3.915509 3 N s 69 -3.851431 3 N px
156 3.853568 6 N px 10 3.117231 1 C s
126 2.522763 5 O s 14 2.266171 1 C s
Vector 125 Occ=0.000000D+00 E= 1.605262D+00
MO Center= 1.2D-01, 4.0D-01, -4.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.853515 4 C s 99 -7.379018 4 C py
155 -6.876962 6 N s 156 6.891167 6 N px
126 5.955291 5 O s 188 5.206022 7 N s
159 -4.974182 6 N s 10 -4.935293 1 C s
160 4.820502 6 N px 225 -4.626013 10 H s
Vector 126 Occ=0.000000D+00 E= 1.644853D+00
MO Center= 5.9D-02, 6.7D-03, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.079023 3 N s 155 -5.938433 6 N s
184 -5.825129 7 N s 69 5.064735 3 N px
11 3.911190 1 C px 126 -3.777531 5 O s
156 3.549707 6 N px 188 -3.163951 7 N s
215 3.163324 9 H s 99 3.069670 4 C py
Vector 127 Occ=0.000000D+00 E= 1.719833D+00
MO Center= 6.1D-01, 1.1D-01, 9.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.548360 7 N dyz 68 1.498662 3 N s
99 1.504877 4 C py 173 1.487508 6 N dyz
97 -1.476366 4 C s 184 -1.449156 7 N s
155 1.430545 6 N s 126 -1.409196 5 O s
171 1.352363 6 N dxz 187 1.276319 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.745069D+00
MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.093189 3 N s 12 -6.374783 1 C py
69 5.434064 3 N px 10 -4.135909 1 C s
39 -4.126085 2 O s 184 4.043538 7 N s
72 3.511455 3 N s 156 -3.309914 6 N px
155 3.058974 6 N s 215 2.834374 9 H s
Vector 129 Occ=0.000000D+00 E= 1.827997D+00
MO Center= 1.7D-01, 2.8D-01, 2.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.429193 3 N s 97 -8.006417 4 C s
10 -5.167200 1 C s 159 4.500275 6 N s
70 -3.264516 3 N py 155 3.086186 6 N s
98 -3.043699 4 C px 184 2.996141 7 N s
69 2.591257 3 N px 188 -2.593706 7 N s
Vector 130 Occ=0.000000D+00 E= 1.849504D+00
MO Center= -5.1D-01, -2.5D-01, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.246737 4 C s 155 -1.234108 6 N s
113 -1.199276 4 C dxz 55 1.163788 2 O dxz
184 1.147567 7 N s 142 1.076378 5 O dxz
26 -0.778605 1 C dxz 68 -0.763769 3 N s
57 -0.721072 2 O dyz 71 -0.670886 3 N pz
Vector 131 Occ=0.000000D+00 E= 1.883678D+00
MO Center= 1.0D-02, 3.7D-02, 2.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.352244 7 N s 10 -9.462687 1 C s
68 6.124011 3 N s 14 -5.860501 1 C s
69 5.112861 3 N px 101 4.992664 4 C s
11 -4.927314 1 C px 185 -4.005828 7 N px
12 -3.981541 1 C py 72 3.892823 3 N s
Vector 132 Occ=0.000000D+00 E= 1.935860D+00
MO Center= 3.1D-01, -4.9D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.154245 7 N s 155 -8.419241 6 N s
186 5.885259 7 N py 157 5.180592 6 N py
97 4.589071 4 C s 68 -4.429803 3 N s
99 -4.445933 4 C py 10 -4.311746 1 C s
180 -3.617447 7 N s 14 3.428403 1 C s
Vector 133 Occ=0.000000D+00 E= 1.956682D+00
MO Center= -1.3D-01, 1.3D-01, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.234329 3 N s 155 4.394398 6 N s
184 3.047824 7 N s 87 -2.807178 3 N dzz
12 -2.772875 1 C py 72 -2.634713 3 N s
97 -2.267707 4 C s 215 -2.265193 9 H s
64 -2.198731 3 N s 27 -2.036990 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.011571D+00
MO Center= 2.2D-01, -1.3D-02, 3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.305801 7 N s 155 10.852941 6 N s
11 5.515693 1 C px 185 4.639677 7 N px
68 3.619429 3 N s 98 -3.060135 4 C px
156 -2.963899 6 N px 97 -2.289424 4 C s
10 2.224556 1 C s 24 2.145791 1 C dxx
Vector 135 Occ=0.000000D+00 E= 2.022130D+00
MO Center= -1.3D-01, -1.1D-01, 1.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.534026 6 N s 68 2.762151 3 N s
188 -2.576334 7 N s 155 -2.203991 6 N s
113 1.454467 4 C dxz 186 1.443058 7 N py
26 -1.403701 1 C dxz 72 -1.349016 3 N s
86 1.314971 3 N dyz 157 1.301272 6 N py
Vector 136 Occ=0.000000D+00 E= 2.030912D+00
MO Center= 4.1D-01, 1.6D-01, 7.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.043730 6 N s 159 -13.206963 6 N s
188 7.756637 7 N s 68 -6.590561 3 N s
101 5.709961 4 C s 72 4.622757 3 N s
14 -4.185119 1 C s 184 -4.008578 7 N s
225 -3.960785 10 H s 161 3.650382 6 N py
Vector 137 Occ=0.000000D+00 E= 2.049986D+00
MO Center= -5.1D-01, -1.0D+00, 2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.280167 6 N s 159 -2.814471 6 N s
28 2.281327 1 C dyz 57 1.689757 2 O dyz
184 1.617967 7 N s 188 1.514681 7 N s
160 1.398911 6 N px 73 1.386296 3 N px
26 1.372596 1 C dxz 84 -1.329523 3 N dxz
Vector 138 Occ=0.000000D+00 E= 2.112179D+00
MO Center= 1.6D-01, -4.0D-01, 7.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.842509 3 N s 10 -4.879390 1 C s
99 3.635390 4 C py 157 -3.265935 6 N py
186 -2.934875 7 N py 159 -2.805850 6 N s
184 2.799378 7 N s 201 -2.687334 7 N dyy
185 -2.630997 7 N px 155 2.505147 6 N s
Vector 139 Occ=0.000000D+00 E= 2.145715D+00
MO Center= -2.5D-02, 2.3D-02, 2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.672091 9 H s 72 5.690323 3 N s
159 5.498526 6 N s 39 -5.453088 2 O s
188 -5.321297 7 N s 225 4.620693 10 H s
114 4.496477 4 C dyy 126 -3.780978 5 O s
82 -3.759175 3 N dxx 184 3.623720 7 N s
Vector 140 Occ=0.000000D+00 E= 2.174583D+00
MO Center= -2.0D-01, -4.8D-01, 1.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.584143 2 O s 184 5.559824 7 N s
114 4.461747 4 C dyy 205 -4.431248 8 H s
225 3.475718 10 H s 68 3.295184 3 N s
40 3.167508 2 O px 27 -2.996039 1 C dyy
25 -2.724682 1 C dxy 126 -2.704581 5 O s
Vector 141 Occ=0.000000D+00 E= 2.209397D+00
MO Center= 2.2D-01, -7.5D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.690244 7 N s 188 -8.215255 7 N s
155 -6.469519 6 N s 159 4.285545 6 N s
25 3.983951 1 C dxy 68 -3.921021 3 N s
180 -3.642311 7 N s 14 3.502477 1 C s
203 -3.003028 7 N dzz 198 -2.907220 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.228671D+00
MO Center= -1.6D-01, 1.5D+00, -6.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.018146 4 C dyz 144 2.034892 5 O dyz
155 1.771449 6 N s 184 -1.664422 7 N s
129 -1.295025 5 O pz 159 -1.233696 6 N s
225 -1.026811 10 H s 12 1.010403 1 C py
171 -0.897158 6 N dxz 101 0.773992 4 C s
Vector 143 Occ=0.000000D+00 E= 2.243919D+00
MO Center= 3.4D-01, -1.6D-01, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.620995 7 N s 184 -5.177141 7 N s
215 3.164330 9 H s 14 -3.075471 1 C s
130 -2.612557 5 O s 12 -2.535932 1 C py
43 -2.520323 2 O s 225 2.442407 10 H s
159 -2.343757 6 N s 99 2.188321 4 C py
Vector 144 Occ=0.000000D+00 E= 2.380490D+00
MO Center= 1.0D-01, 4.7D-01, -4.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.120089 6 N s 225 -4.832391 10 H s
215 4.526927 9 H s 188 -4.368310 7 N s
72 -4.176428 3 N s 155 -4.077110 6 N s
112 3.773197 4 C dxy 169 3.771930 6 N dxx
82 -3.628873 3 N dxx 151 3.285449 6 N s
Vector 145 Occ=0.000000D+00 E= 2.396118D+00
MO Center= -4.1D-01, -9.8D-01, 4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.606453 8 H s 159 5.377596 6 N s
155 -5.143887 6 N s 39 -4.929629 2 O s
188 -4.084088 7 N s 68 -3.158761 3 N s
215 -3.160991 9 H s 70 2.854739 3 N py
69 -2.624586 3 N px 10 2.574670 1 C s
Vector 146 Occ=0.000000D+00 E= 2.543136D+00
MO Center= -2.4D-01, -1.0D+00, 9.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.631521 2 O s 12 4.051480 1 C py
225 -3.798020 10 H s 41 3.421795 2 O py
156 2.641528 6 N px 11 2.571318 1 C px
27 -2.491569 1 C dyy 157 2.475897 6 N py
6 -2.439438 1 C s 40 2.367501 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596864D+00
MO Center= -4.2D-01, -1.2D+00, 7.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.155223 2 O s 25 -4.129363 1 C dxy
12 3.073392 1 C py 184 2.209827 7 N s
14 2.179876 1 C s 205 -2.187549 8 H s
41 2.069220 2 O py 24 -1.977175 1 C dxx
68 -1.808563 3 N s 6 -1.702673 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668192D+00
MO Center= 4.2D-02, 1.3D+00, -7.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.123059 4 C dxy 159 -3.740801 6 N s
188 2.989188 7 N s 25 2.949006 1 C dxy
126 2.659099 5 O s 14 -2.310704 1 C s
101 2.257673 4 C s 155 2.268889 6 N s
39 -2.003142 2 O s 172 -1.862078 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714856D+00
MO Center= -2.6D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.056528 5 O s 99 -7.451245 4 C py
128 -6.238457 5 O py 39 -6.079381 2 O s
184 4.990908 7 N s 93 -4.638277 4 C s
12 -4.563805 1 C py 155 -4.516122 6 N s
114 -4.132075 4 C dyy 97 -3.418325 4 C s
Vector 150 Occ=0.000000D+00 E= 2.807390D+00
MO Center= -6.3D-01, -1.8D+00, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.549241 4 C s 68 -4.536892 3 N s
14 -4.380499 1 C s 16 -4.199454 1 C py
39 3.484011 2 O s 43 -3.464453 2 O s
188 2.903775 7 N s 10 2.831233 1 C s
72 2.478324 3 N s 159 -2.394920 6 N s
Vector 151 Occ=0.000000D+00 E= 2.888999D+00
MO Center= -2.6D-01, -6.5D-01, 5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.719462 1 C pz 5 -1.209375 1 C pz
73 -0.892203 3 N px 160 -0.876901 6 N px
10 0.713913 1 C s 226 0.716886 10 H s
216 -0.704159 9 H s 96 0.675405 4 C pz
13 -0.670462 1 C pz 69 -0.604365 3 N px
Vector 152 Occ=0.000000D+00 E= 2.912867D+00
MO Center= -1.7D-01, 8.4D-01, -7.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.741206 4 C pz 92 -1.186737 4 C pz
100 -0.827542 4 C pz 9 -0.707456 1 C pz
160 -0.638240 6 N px 144 0.615954 5 O dyz
73 -0.528489 3 N px 5 0.477176 1 C pz
226 0.472130 10 H s 115 0.427266 4 C dyz
Vector 153 Occ=0.000000D+00 E= 3.071595D+00
MO Center= -1.7D-02, 5.2D-01, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 4.666491 3 N px 184 4.688059 7 N s
215 4.596265 9 H s 225 -4.488470 10 H s
159 -4.009262 6 N s 156 3.844605 6 N px
188 2.565447 7 N s 72 2.337498 3 N s
11 -2.309909 1 C px 101 2.176354 4 C s
Vector 154 Occ=0.000000D+00 E= 3.196552D+00
MO Center= -5.7D-01, 5.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.372323 5 O s 39 5.247626 2 O s
43 -3.259086 2 O s 143 -2.178100 5 O dyy
99 -2.149810 4 C py 140 -2.047263 5 O dxx
145 -2.031354 5 O dzz 130 -1.862620 5 O s
184 -1.780001 7 N s 155 -1.735996 6 N s
Vector 155 Occ=0.000000D+00 E= 3.227976D+00
MO Center= -5.2D-01, -1.3D-01, -3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.489715 5 O s 39 -6.376128 2 O s
12 -3.177965 1 C py 159 2.617898 6 N s
69 2.207655 3 N px 114 -2.191852 4 C dyy
188 -2.127047 7 N s 72 2.090497 3 N s
53 1.871969 2 O dxx 93 -1.877880 4 C s
Vector 156 Occ=0.000000D+00 E= 3.247095D+00
MO Center= -2.5D-01, 3.4D-02, -1.8D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.390516 5 O s 39 -2.763041 2 O s
99 -2.616667 4 C py 69 -2.221005 3 N px
72 -2.198845 3 N s 155 -2.114320 6 N s
184 2.006193 7 N s 68 -1.795178 3 N s
114 1.615375 4 C dyy 14 1.603407 1 C s
Vector 157 Occ=0.000000D+00 E= 3.274963D+00
MO Center= -1.5D-01, 1.5D-01, 7.8D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.579935 7 N s 126 5.515998 5 O s
39 -4.941630 2 O s 99 -4.794156 4 C py
155 -4.188946 6 N s 72 -3.439480 3 N s
68 -3.175554 3 N s 69 -3.053543 3 N px
156 2.756656 6 N px 157 2.766984 6 N py
Vector 158 Occ=0.000000D+00 E= 3.286186D+00
MO Center= -2.4D-01, 8.4D-02, -2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.473174 3 N px 215 1.314250 9 H s
22 -1.277200 1 C dyz 107 -1.002023 4 C dxz
28 0.891030 1 C dyz 72 0.697117 3 N s
225 -0.669917 10 H s 156 0.619345 6 N px
113 0.610942 4 C dxz 126 0.609230 5 O s
Vector 159 Occ=0.000000D+00 E= 3.335167D+00
MO Center= -1.9D-01, 4.2D-01, -3.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.236095 7 N s 39 -1.974088 2 O s
155 -1.711487 6 N s 11 -1.497003 1 C px
99 -1.428795 4 C py 107 1.329548 4 C dxz
126 1.327738 5 O s 157 1.240194 6 N py
113 -1.152721 4 C dxz 68 -1.130588 3 N s
Vector 160 Occ=0.000000D+00 E= 3.400448D+00
MO Center= -2.8D-01, 4.6D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.372154 4 C s 68 -3.837316 3 N s
155 -3.217723 6 N s 99 -3.128334 4 C py
184 2.931979 7 N s 10 -2.298555 1 C s
11 -1.980855 1 C px 159 -1.538837 6 N s
130 1.481018 5 O s 95 1.443454 4 C py
Vector 161 Occ=0.000000D+00 E= 3.442157D+00
MO Center= -1.7D-01, 5.1D-01, -3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.510593 4 C dyz 115 -1.322732 4 C dyz
22 0.944039 1 C dyz 28 -0.943296 1 C dyz
184 0.894092 7 N s 10 -0.857124 1 C s
26 -0.791018 1 C dxz 126 0.710663 5 O s
99 -0.657875 4 C py 20 0.587012 1 C dxz
Vector 162 Occ=0.000000D+00 E= 3.446166D+00
MO Center= -1.2D-01, -1.1D-01, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.568309 7 N s 10 4.172905 1 C s
126 -3.550276 5 O s 155 3.115750 6 N s
159 -2.022619 6 N s 11 1.977342 1 C px
39 1.935414 2 O s 99 1.850625 4 C py
101 1.698710 4 C s 12 1.609611 1 C py
Vector 163 Occ=0.000000D+00 E= 3.464723D+00
MO Center= -2.6D-01, 2.5D-01, -3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.617198 6 N s 97 -3.227712 4 C s
156 -2.492345 6 N px 10 -2.015564 1 C s
98 -1.694998 4 C px 112 1.688510 4 C dxy
225 1.669440 10 H s 39 -1.552025 2 O s
25 1.464806 1 C dxy 99 1.420892 4 C py
Vector 164 Occ=0.000000D+00 E= 3.530967D+00
MO Center= -2.3D-01, 4.6D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.909602 3 N s 97 -2.787163 4 C s
112 -2.547932 4 C dxy 69 2.384119 3 N px
94 2.096045 4 C px 99 2.104697 4 C py
98 2.066574 4 C px 70 1.764232 3 N py
27 -1.621851 1 C dyy 72 1.499239 3 N s
Vector 165 Occ=0.000000D+00 E= 3.571104D+00
MO Center= 1.1D-02, 1.8D-01, 1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.891568 3 N s 155 3.797321 6 N s
69 3.220332 3 N px 10 -3.068506 1 C s
215 2.843626 9 H s 126 -2.638211 5 O s
68 2.604765 3 N s 99 2.264973 4 C py
112 -2.107590 4 C dxy 225 -1.971133 10 H s
Vector 166 Occ=0.000000D+00 E= 3.617129D+00
MO Center= -1.5D-01, -3.2D-01, 3.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.261115 1 C s 97 -3.316613 4 C s
70 2.902580 3 N py 99 2.140317 4 C py
215 1.955410 9 H s 7 -1.607615 1 C px
184 1.612235 7 N s 12 1.515088 1 C py
69 1.474975 3 N px 29 -1.315893 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.665774D+00
MO Center= 6.4D-02, -2.0D-01, 6.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.345425 2 O s 184 -5.282920 7 N s
159 4.338093 6 N s 126 -3.839552 5 O s
188 -3.705768 7 N s 10 3.544816 1 C s
155 3.514496 6 N s 25 -3.360981 1 C dxy
12 3.304317 1 C py 185 2.441244 7 N px
Vector 168 Occ=0.000000D+00 E= 3.675983D+00
MO Center= 1.1D-01, 1.2D-01, 2.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.174964 1 C s 184 -3.218707 7 N s
188 -2.655055 7 N s 159 2.520998 6 N s
39 2.225805 2 O s 126 -2.087570 5 O s
155 2.057774 6 N s 12 1.812667 1 C py
99 1.399992 4 C py 185 1.374242 7 N px
Vector 169 Occ=0.000000D+00 E= 3.698177D+00
MO Center= -3.2D-01, 2.6D-02, -3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.218660 2 O s 10 -2.708918 1 C s
126 2.133415 5 O s 8 2.001809 1 C py
25 -1.693662 1 C dxy 95 -1.658887 4 C py
215 1.614194 9 H s 68 -1.584137 3 N s
97 -1.418390 4 C s 85 -1.317383 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.756883D+00
MO Center= -2.9D-01, -2.6D+00, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.196603 8 H pz 213 -0.705426 8 H pz
26 0.545114 1 C dxz 69 -0.358343 3 N px
215 -0.347338 9 H s 25 0.341857 1 C dxy
46 0.315505 2 O pz 17 -0.302213 1 C pz
191 0.296537 7 N pz 57 0.293601 2 O dyz
Vector 171 Occ=0.000000D+00 E= 3.791070D+00
MO Center= -1.6D-01, 3.5D-01, -2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.095954 6 N s 97 2.028522 4 C s
99 -1.487222 4 C py 159 -1.428320 6 N s
126 1.361191 5 O s 156 1.364779 6 N px
184 1.215000 7 N s 25 1.077547 1 C dxy
68 -0.972821 3 N s 10 0.842505 1 C s
Vector 172 Occ=0.000000D+00 E= 3.835078D+00
MO Center= -3.0D-01, 3.5D-02, -1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.563613 3 N s 99 4.523214 4 C py
97 -4.418311 4 C s 69 4.023524 3 N px
126 -3.990406 5 O s 155 3.940971 6 N s
10 -3.550485 1 C s 72 3.348625 3 N s
156 -2.326661 6 N px 12 -2.251913 1 C py
Vector 173 Occ=0.000000D+00 E= 3.927016D+00
MO Center= 3.3D-01, 3.7D-01, 2.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.521650 7 N s 97 2.855964 4 C s
39 -2.829101 2 O s 12 -2.260298 1 C py
10 -2.224379 1 C s 188 2.033816 7 N s
111 -1.820706 4 C dxx 93 -1.653707 4 C s
112 -1.649965 4 C dxy 68 1.625061 3 N s
Vector 174 Occ=0.000000D+00 E= 3.963573D+00
MO Center= 1.0D+00, -1.8D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.243528 4 C s 99 -1.688331 4 C py
155 -1.537499 6 N s 126 1.271938 5 O s
156 1.220216 6 N px 68 -1.127645 3 N s
183 -1.109283 7 N pz 72 -1.056773 3 N s
69 -1.015400 3 N px 157 1.017853 6 N py
Vector 175 Occ=0.000000D+00 E= 4.035294D+00
MO Center= -3.6D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.450414 3 N s 184 -3.108834 7 N s
155 2.817446 6 N s 99 2.155796 4 C py
11 2.013020 1 C px 70 -1.955415 3 N py
12 -1.929899 1 C py 188 -1.804407 7 N s
69 1.682055 3 N px 97 -1.477880 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052011D+00
MO Center= -4.1D-01, 1.5D-01, -2.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.717262 3 N s 25 1.663327 1 C dxy
39 -1.547145 2 O s 216 1.434984 9 H s
73 1.361914 3 N px 69 1.193128 3 N px
12 -1.160414 1 C py 71 1.092466 3 N pz
226 -0.987109 10 H s 97 -0.895751 4 C s
Vector 177 Occ=0.000000D+00 E= 4.072312D+00
MO Center= -4.1D-01, -1.5D-01, -1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.351612 1 C dxy 10 2.037089 1 C s
68 -1.913891 3 N s 97 1.728521 4 C s
155 -1.509081 6 N s 39 -1.378967 2 O s
99 -1.333776 4 C py 226 -1.321194 10 H s
72 -1.300111 3 N s 156 1.235562 6 N px
Vector 178 Occ=0.000000D+00 E= 4.099742D+00
MO Center= 8.0D-01, 1.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.575770 3 N s 155 1.522472 6 N s
156 -1.383237 6 N px 12 -1.371749 1 C py
98 -1.326495 4 C px 99 1.272388 4 C py
158 -1.257266 6 N pz 39 -1.247363 2 O s
126 -1.148522 5 O s 154 1.071994 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.127044D+00
MO Center= 2.7D-01, 1.3D-01, 3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.264348 7 N s 157 2.664966 6 N py
39 -2.145731 2 O s 12 -1.915938 1 C py
98 -1.825346 4 C px 70 -1.446948 3 N py
186 1.378845 7 N py 25 1.282853 1 C dxy
82 -1.226797 3 N dxx 188 1.202060 7 N s
Vector 180 Occ=0.000000D+00 E= 4.173385D+00
MO Center= -4.5D-01, -9.3D-01, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.878822 3 N s 99 3.874115 4 C py
184 -3.469995 7 N s 155 3.411440 6 N s
159 3.268183 6 N s 126 -3.167761 5 O s
97 -2.971459 4 C s 188 -2.571948 7 N s
72 2.133408 3 N s 11 1.866631 1 C px
Vector 181 Occ=0.000000D+00 E= 4.220645D+00
MO Center= 4.4D-01, 1.6D-01, 7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.812751 6 N s 68 3.281460 3 N s
184 2.112161 7 N s 93 -2.076206 4 C s
114 -2.013773 4 C dyy 111 -1.921790 4 C dxx
69 1.876945 3 N px 156 -1.885662 6 N px
101 1.875726 4 C s 159 -1.818677 6 N s
Vector 182 Occ=0.000000D+00 E= 4.313810D+00
MO Center= 3.2D-02, -4.1D-01, 8.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.233329 3 N s 97 -3.748825 4 C s
69 2.839010 3 N px 70 -2.446752 3 N py
11 2.401851 1 C px 155 2.363317 6 N s
39 2.276004 2 O s 10 -2.105838 1 C s
72 1.983870 3 N s 98 -1.877648 4 C px
Vector 183 Occ=0.000000D+00 E= 4.323263D+00
MO Center= -4.4D-01, 1.5D-01, -4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.535461 4 C s 68 -3.927026 3 N s
114 3.131678 4 C dyy 156 3.033108 6 N px
69 -2.888347 3 N px 99 -2.669283 4 C py
155 -2.657668 6 N s 184 -2.138772 7 N s
11 1.916085 1 C px 39 1.706171 2 O s
Vector 184 Occ=0.000000D+00 E= 4.868876D+00
MO Center= 1.1D-01, -5.3D-02, 4.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.301522 3 N dyz 184 -0.940218 7 N s
167 0.908500 6 N dyz 86 -0.895443 3 N dyz
196 0.821840 7 N dyz 173 -0.783245 6 N dyz
194 0.724064 7 N dxz 202 -0.689480 7 N dyz
11 0.620456 1 C px 200 -0.567892 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.906390D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.168176 6 N dxz 167 -1.013538 6 N dyz
194 1.010994 7 N dxz 184 -1.004679 7 N s
171 -0.878385 6 N dxz 155 -0.793671 6 N s
200 -0.744091 7 N dxz 173 0.693379 6 N dyz
69 -0.620981 3 N px 98 0.580903 4 C px
Vector 186 Occ=0.000000D+00 E= 4.914410D+00
MO Center= 6.3D-01, -5.7D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.593587 7 N s 6 -3.125781 1 C s
24 -2.526895 1 C dxx 27 -2.017045 1 C dyy
185 -1.947226 7 N px 68 -1.863803 3 N s
181 -1.872636 7 N px 7 -1.660621 1 C px
198 1.663033 7 N dxx 10 1.571024 1 C s
Vector 187 Occ=0.000000D+00 E= 4.951043D+00
MO Center= 6.3D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.573361 7 N dyz 202 -1.213404 7 N dyz
10 -0.929934 1 C s 194 -0.782256 7 N dxz
80 -0.646407 3 N dyz 86 0.642949 3 N dyz
200 0.537510 7 N dxz 28 0.531701 1 C dyz
68 0.498429 3 N s 187 -0.465962 7 N pz
Vector 188 Occ=0.000000D+00 E= 4.973976D+00
MO Center= 1.4D-01, 9.9D-02, 3.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.128812 4 C s 10 2.892547 1 C s
155 2.574633 6 N s 184 -2.292773 7 N s
93 1.505600 4 C s 66 -1.319347 3 N py
95 -1.215374 4 C py 157 -1.169558 6 N py
83 -1.154537 3 N dxy 6 -1.136489 1 C s
Vector 189 Occ=0.000000D+00 E= 5.002164D+00
MO Center= 1.6D-01, 2.9D-01, 3.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.613687 1 C s 97 -1.208832 4 C s
167 1.148659 6 N dyz 80 -0.986351 3 N dyz
173 -0.951568 6 N dyz 86 0.810697 3 N dyz
155 0.718740 6 N s 84 0.703926 3 N dxz
78 -0.695292 3 N dxz 184 -0.688700 7 N s
Vector 190 Occ=0.000000D+00 E= 5.032521D+00
MO Center= -7.3D-01, -7.7D-02, -8.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.525523 3 N dxz 84 -1.409252 3 N dxz
184 -1.201969 7 N s 68 -1.179276 3 N s
10 1.141795 1 C s 69 -0.960034 3 N px
80 -0.697258 3 N dyz 86 0.614783 3 N dyz
215 -0.580592 9 H s 28 0.540097 1 C dyz
Vector 191 Occ=0.000000D+00 E= 5.072487D+00
MO Center= 5.9D-01, 2.7D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.364200 6 N dxz 171 -1.274211 6 N dxz
68 -1.259398 3 N s 10 1.247823 1 C s
184 -0.993384 7 N s 200 0.996772 7 N dxz
194 -0.982737 7 N dxz 26 0.667956 1 C dxz
155 -0.655631 6 N s 97 0.651608 4 C s
Vector 192 Occ=0.000000D+00 E= 5.091185D+00
MO Center= 1.5D-01, 3.3D-01, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.124345 3 N s 184 3.685309 7 N s
97 -2.542640 4 C s 188 -2.425419 7 N s
157 2.266793 6 N py 159 2.241753 6 N s
10 -2.160093 1 C s 186 1.857744 7 N py
126 1.533801 5 O s 155 -1.518501 6 N s
Vector 193 Occ=0.000000D+00 E= 5.109090D+00
MO Center= -7.0D-01, -1.3D+00, 5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.268369 2 O pz 155 -1.078078 6 N s
34 -1.029007 2 O pz 10 0.859479 1 C s
42 -0.817523 2 O pz 84 -0.705386 3 N dxz
78 0.692196 3 N dxz 188 -0.694571 7 N s
184 -0.666816 7 N s 25 0.572122 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.122264D+00
MO Center= -1.7D-01, 1.8D-01, -2.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.587209 7 N s 10 2.475122 1 C s
155 -1.738447 6 N s 215 1.688713 9 H s
65 1.187820 3 N px 82 -1.067940 3 N dxx
25 0.961398 1 C dxy 97 0.957667 4 C s
69 0.904956 3 N px 6 -0.872596 1 C s
Vector 195 Occ=0.000000D+00 E= 5.154609D+00
MO Center= 6.5D-01, 1.1D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.501812 3 N s 170 2.196646 6 N dxy
157 -1.962591 6 N py 155 -1.900888 6 N s
101 -1.754804 4 C s 126 -1.755827 5 O s
14 1.666049 1 C s 39 1.556750 2 O s
98 1.513633 4 C px 93 1.404091 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206269D+00
MO Center= -2.7D-01, 2.1D+00, -1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.446543 5 O pz 121 -1.169190 5 O pz
184 -0.890023 7 N s 129 -0.857856 5 O pz
68 -0.764546 3 N s 133 0.496407 5 O pz
104 -0.469120 4 C pz 171 0.463202 6 N dxz
155 0.452427 6 N s 84 -0.407026 3 N dxz
Vector 197 Occ=0.000000D+00 E= 5.227839D+00
MO Center= 1.4D-01, 1.2D-01, 2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.546204 7 N s 68 2.019891 3 N s
126 1.959068 5 O s 12 -1.854707 1 C py
170 -1.838531 6 N dxy 185 -1.741646 7 N px
83 -1.621815 3 N dxy 199 -1.480766 7 N dxy
99 -1.392644 4 C py 6 -1.338793 1 C s
Vector 198 Occ=0.000000D+00 E= 5.276180D+00
MO Center= 7.0D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.800241 6 N s 184 -5.744718 7 N s
186 -2.359554 7 N py 39 1.954401 2 O s
12 1.922338 1 C py 159 -1.763254 6 N s
11 1.735178 1 C px 199 1.603600 7 N dxy
193 -1.322554 7 N dxy 97 -1.225583 4 C s
Vector 199 Occ=0.000000D+00 E= 5.296747D+00
MO Center= -4.4D-01, -3.9D-02, -4.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.724650 6 N s 188 -3.494944 7 N s
101 -3.312521 4 C s 68 -3.157453 3 N s
155 -3.169296 6 N s 83 -2.906119 3 N dxy
14 2.846335 1 C s 99 -2.141875 4 C py
93 2.003980 4 C s 186 1.642447 7 N py
Vector 200 Occ=0.000000D+00 E= 5.327524D+00
MO Center= 5.7D-01, 2.0D-01, 9.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.419575 6 N s 184 -2.248674 7 N s
99 1.873089 4 C py 126 -1.435496 5 O s
156 -1.247204 6 N px 130 -1.015921 5 O s
98 -1.007005 4 C px 186 -0.984121 7 N py
170 -0.954554 6 N dxy 112 0.942117 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.392724D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.115172 7 N s 10 1.938458 1 C s
159 1.577914 6 N s 14 1.354876 1 C s
216 -1.178271 9 H s 6 -1.108563 1 C s
85 1.108088 3 N dyy 101 -1.094465 4 C s
123 -1.076850 5 O px 24 -1.068496 1 C dxx
Vector 202 Occ=0.000000D+00 E= 5.592399D+00
MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.578169 7 N s 155 -3.806683 6 N s
159 2.950103 6 N s 188 -2.660225 7 N s
25 2.644217 1 C dxy 180 -1.909527 7 N s
97 -1.765830 4 C s 101 -1.712955 4 C s
225 1.686192 10 H s 203 -1.472042 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.750543D+00
MO Center= 2.7D-02, 3.3D-01, -5.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.740166 7 N s 159 -2.624242 6 N s
72 2.444522 3 N s 215 2.456452 9 H s
112 -2.349137 4 C dxy 65 1.755627 3 N px
225 -1.749490 10 H s 152 1.734641 6 N px
69 1.485248 3 N px 68 -1.426997 3 N s
Vector 204 Occ=0.000000D+00 E= 5.792951D+00
MO Center= 2.8D-01, 2.2D-01, 4.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.965734 4 C s 114 -1.642553 4 C dyy
126 1.432645 5 O s 156 1.416309 6 N px
99 -1.371613 4 C py 159 -1.189655 6 N s
82 1.140813 3 N dxx 12 1.117322 1 C py
170 1.109376 6 N dxy 226 -1.104962 10 H s
Vector 205 Occ=0.000000D+00 E= 5.798015D+00
MO Center= -3.8D-01, -1.0D+00, 6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.091478 7 N s 112 -2.028415 4 C dxy
68 1.953874 3 N s 69 1.654180 3 N px
10 -1.555686 1 C s 12 -1.543860 1 C py
25 -1.448346 1 C dxy 36 1.432818 2 O px
72 1.401806 3 N s 159 -1.360561 6 N s
Vector 206 Occ=0.000000D+00 E= 5.961713D+00
MO Center= -1.4D-01, -5.7D-01, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.597243 6 N s 27 -2.130238 1 C dyy
68 1.712167 3 N s 7 1.619252 1 C px
112 1.454810 4 C dxy 11 1.414483 1 C px
114 -1.411137 4 C dyy 184 -1.403405 7 N s
72 1.333680 3 N s 170 1.332769 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.991305D+00
MO Center= -7.8D-02, 3.3D-01, -2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.736425 3 N s 215 -3.210690 9 H s
225 2.812362 10 H s 155 -2.413131 6 N s
82 2.121552 3 N dxx 170 -1.704362 6 N dxy
159 1.558290 6 N s 156 -1.520873 6 N px
221 -1.476449 9 H px 72 -1.370479 3 N s
Vector 208 Occ=0.000000D+00 E= 6.283456D+00
MO Center= -5.9D-01, -1.4D+00, 8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.517372 1 C dxy 37 -1.998664 2 O py
8 -1.575429 1 C py 27 1.429997 1 C dyy
54 -1.348579 2 O dxy 93 1.242245 4 C s
7 -1.235043 1 C px 155 -1.202538 6 N s
101 -1.178340 4 C s 33 1.132252 2 O py
Vector 209 Occ=0.000000D+00 E= 6.615174D+00
MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.522464 4 C dyy 95 2.879660 4 C py
124 2.384778 5 O py 93 2.090291 4 C s
25 -1.770896 1 C dxy 143 -1.705522 5 O dyy
155 -1.671448 6 N s 126 -1.641482 5 O s
112 -1.537976 4 C dxy 128 1.487944 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841963D+00
MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.692024 5 O dxz 142 -0.880540 5 O dxz
49 0.612449 2 O dxz 113 0.428686 4 C dxz
138 0.399142 5 O dyz 51 -0.377090 2 O dyz
55 -0.361276 2 O dxz 134 -0.258796 5 O dxx
139 0.227531 5 O dzz 57 0.225882 2 O dyz
Vector 211 Occ=0.000000D+00 E= 6.864018D+00
MO Center= -8.3D-01, -1.5D+00, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.583558 2 O dxz 55 -0.957259 2 O dxz
136 -0.732788 5 O dxz 51 -0.599106 2 O dyz
142 0.392496 5 O dxz 57 0.374322 2 O dyz
52 0.350874 2 O dzz 26 0.321974 1 C dxz
48 0.288850 2 O dxy 47 -0.286577 2 O dxx
Vector 212 Occ=0.000000D+00 E= 6.910468D+00
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.420659 4 C dyy 126 -1.003811 5 O s
134 -0.924171 5 O dxx 95 0.888216 4 C py
112 -0.872413 4 C dxy 139 0.867308 5 O dzz
93 0.681171 4 C s 99 0.679081 4 C py
124 0.658863 5 O py 159 0.654507 6 N s
Vector 213 Occ=0.000000D+00 E= 6.931433D+00
MO Center= -9.1D-01, -2.1D+00, 8.7D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.788719 2 O dyz 57 -1.209033 2 O dyz
49 0.785564 2 O dxz 28 -0.626609 1 C dyz
55 -0.519344 2 O dxz 26 -0.444918 1 C dxz
42 -0.345511 2 O pz 215 0.295540 9 H s
84 0.237892 3 N dxz 48 -0.228168 2 O dxy
Vector 214 Occ=0.000000D+00 E= 7.088041D+00
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.920422 5 O dyz 144 -1.427484 5 O dyz
115 -1.029556 4 C dyz 129 0.531535 5 O pz
135 -0.336480 5 O dxy 136 -0.335787 5 O dxz
171 0.268233 6 N dxz 141 0.255859 5 O dxy
142 0.251349 5 O dxz 84 -0.235733 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.181444D+00
MO Center= -9.0D-01, -2.0D+00, 8.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.542500 2 O s 40 1.883429 2 O px
27 -1.649867 1 C dyy 205 -1.596681 8 H s
184 1.423507 7 N s 47 -1.052320 2 O dxx
25 1.034961 1 C dxy 6 -1.019982 1 C s
159 -0.958792 6 N s 58 -0.931904 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.294124D+00
MO Center= -6.9D-01, -4.3D-01, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.123471 2 O s 126 3.101055 5 O s
41 1.476191 2 O py 159 -1.463916 6 N s
128 -1.439765 5 O py 24 -1.357430 1 C dxx
114 -1.283722 4 C dyy 111 -1.264501 4 C dxx
6 -1.155598 1 C s 25 -1.126720 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308553D+00
MO Center= -3.3D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.646015 4 C dxy 135 -1.799669 5 O dxy
141 1.714707 5 O dxy 127 -0.992979 5 O px
184 -0.892397 7 N s 151 0.678603 6 N s
111 -0.643499 4 C dxx 159 0.641289 6 N s
64 -0.589368 3 N s 169 0.571388 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.359944D+00
MO Center= -6.0D-01, 2.2D-01, -7.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.945812 5 O s 39 5.451905 2 O s
99 2.770445 4 C py 114 2.664921 4 C dyy
12 2.532945 1 C py 128 2.535580 5 O py
184 -1.652949 7 N s 93 1.491720 4 C s
24 -1.455612 1 C dxx 6 -1.344051 1 C s
Vector 219 Occ=0.000000D+00 E= 7.444922D+00
MO Center= -8.9D-01, -1.8D+00, 6.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.161830 7 N s 126 2.896730 5 O s
159 -2.722353 6 N s 101 2.572078 4 C s
41 -2.473419 2 O py 54 -2.260804 2 O dxy
11 -2.224830 1 C px 14 -2.214863 1 C s
184 2.072761 7 N s 48 1.961120 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782063D+00
MO Center= -2.8D-01, -7.8D-01, 6.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.194589 1 C s 6 5.575883 1 C s
97 3.494250 4 C s 18 -3.082559 1 C dxx
23 -3.083691 1 C dzz 21 -3.048356 1 C dyy
24 -2.959092 1 C dxx 27 -2.937579 1 C dyy
29 -2.895560 1 C dzz 2 -1.756421 1 C s
Vector 221 Occ=0.000000D+00 E= 8.875196D+00
MO Center= -1.3D-01, 1.1D+00, -9.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.063911 4 C s 93 5.459139 4 C s
159 -3.572582 6 N s 114 -3.206109 4 C dyy
188 3.090962 7 N s 108 -3.060461 4 C dyy
110 -3.019766 4 C dzz 105 -2.990495 4 C dxx
116 -2.847173 4 C dzz 111 -2.791778 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273129D+01
MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.179684 7 N s 155 -5.954502 6 N s
188 -5.032783 7 N s 180 4.910708 7 N s
159 4.483747 6 N s 151 -3.851072 6 N s
14 2.714533 1 C s 197 -2.502391 7 N dzz
192 -2.489139 7 N dxx 195 -2.429569 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281371D+01
MO Center= -9.6D-01, 1.6D-01, -1.5D-01, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.651636 3 N s 64 6.403446 3 N s
81 -3.266742 3 N dzz 79 -3.219728 3 N dyy
76 -3.190711 3 N dxx 82 -3.040968 3 N dxx
85 -2.947166 3 N dyy 87 -2.801147 3 N dzz
72 -2.012345 3 N s 60 -1.878180 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288157D+01
MO Center= 1.0D+00, 3.7D-02, 1.7D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.280332 6 N s 151 5.209093 6 N s
180 4.596486 7 N s 184 3.883747 7 N s
166 -2.542142 6 N dyy 168 -2.498495 6 N dzz
163 -2.457666 6 N dxx 172 -2.167854 6 N dyy
195 -2.126358 7 N dyy 169 -2.096844 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767218D+01
MO Center= -8.6D-01, -1.6D+00, 5.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.173309 2 O s 39 6.137318 2 O s
47 -3.112739 2 O dxx 50 -3.104880 2 O dyy
52 -3.119529 2 O dzz 122 2.823132 5 O s
56 -2.638020 2 O dyy 58 -2.616427 2 O dzz
43 -2.601573 2 O s 53 -2.606184 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777586D+01
MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.969557 5 O s 122 6.934879 5 O s
39 -3.249926 2 O s 137 -3.126055 5 O dyy
134 -3.105015 5 O dxx 139 -3.111812 5 O dzz
99 -3.019336 4 C py 140 -2.774359 5 O dxx
145 -2.760699 5 O dzz 155 -2.709393 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579015D+01
MO Center= -1.0D-01, 1.1D+00, -9.6D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.343720 4 C s 93 5.079064 4 C s
89 -4.493498 4 C s 159 -4.038647 6 N s
111 -3.347063 4 C dxx 116 -3.336915 4 C dzz
188 3.311683 7 N s 114 -3.257188 4 C dyy
110 -2.831205 4 C dzz 105 -2.739665 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587353D+01
MO Center= -2.8D-01, -8.6D-01, 6.9D-02, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.761334 1 C s 6 5.242082 1 C s
2 -4.505100 1 C s 97 3.771563 4 C s
29 -3.314121 1 C dzz 27 -3.212287 1 C dyy
24 -3.136631 1 C dxx 23 -2.841546 1 C dzz
18 -2.725484 1 C dxx 21 -2.710593 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024389D+01
MO Center= 7.2D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.913710 7 N s 180 4.266855 7 N s
188 -3.744646 7 N s 176 -3.547779 7 N s
68 3.254467 3 N s 155 3.124690 6 N s
151 2.593963 6 N s 201 -2.205012 7 N dyy
203 -2.142895 7 N dzz 175 2.111917 7 N s
Vector 230 Occ=0.000000D+00 E= 5.117810D+01
MO Center= 7.6D-01, 5.5D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.282166 6 N s 184 -6.930011 7 N s
188 5.273828 7 N s 159 -4.911164 6 N s
68 3.865624 3 N s 147 -3.248362 6 N s
151 3.173799 6 N s 180 -2.740180 7 N s
101 2.645701 4 C s 176 2.658285 7 N s
Vector 231 Occ=0.000000D+00 E= 5.133182D+01
MO Center= -4.3D-01, 2.8D-01, -7.3D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.104560 3 N s 155 -4.330214 6 N s
64 4.152270 3 N s 159 3.897352 6 N s
60 -3.866051 3 N s 82 -2.910874 3 N dxx
72 -2.853775 3 N s 85 -2.736441 3 N dyy
87 -2.547222 3 N dzz 151 -2.518680 6 N s
Vector 232 Occ=0.000000D+00 E= 6.707006D+01
MO Center= -5.8D-01, 6.0D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.708483 5 O s 122 3.970141 5 O s
39 3.626709 2 O s 35 3.371498 2 O s
118 -3.364339 5 O s 31 -2.745866 2 O s
117 2.105486 5 O s 43 -1.986480 2 O s
140 -1.981008 5 O dxx 145 -1.977830 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741807D+01
MO Center= -7.0D-01, -3.3D-01, -4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.892828 5 O s 39 5.851623 2 O s
35 3.965925 2 O s 31 -3.392032 2 O s
122 -3.064039 5 O s 184 -3.058668 7 N s
118 2.759167 5 O s 99 2.722002 4 C py
155 2.578060 6 N s 30 2.111637 2 O s
center of mass
--------------
x = -0.19910391 y = 0.11109306 z = 0.01316095
moments of inertia (a.u.)
------------------
796.425840149547 -71.116180175779 -27.783768981096
-71.116180175779 248.994978414362 62.259444358987
-27.783768981096 62.259444358987 1025.831346288532
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.048610 5.141979 5.141979 -10.332567
1 0 1 0 -1.292189 -2.733149 -2.733149 4.174110
1 0 0 1 0.132952 -0.366800 -0.366800 0.866552
2 2 0 0 -25.451158 -80.623224 -80.623224 135.795290
2 1 1 0 2.271328 -18.121141 -18.121141 38.513610
2 1 0 1 -0.034951 -7.444983 -7.444983 14.855014
2 0 2 0 -33.174929 -221.715256 -221.715256 410.255583
2 0 1 1 0.249571 16.293790 16.293790 -32.338008
2 0 0 2 -30.190094 -17.676855 -17.676855 5.163616
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.560381 -1.840846 0.146577 -0.001181 0.000220 0.001661
2 O -1.748130 -4.061272 0.177720 0.000164 -0.000189 -0.000944
3 N -1.890611 0.320425 -0.281817 0.000947 -0.000124 -0.001429
4 C -0.188786 2.352233 -0.200817 -0.000254 0.001179 -0.001403
5 O -0.638182 4.571553 -0.449287 -0.000005 -0.000971 0.000956
6 N 2.043449 1.137299 0.261040 -0.000303 -0.000059 0.000542
7 N 1.817176 -1.468646 0.442934 0.000619 0.000222 0.000035
8 H -0.515336 -5.352837 0.540000 -0.000041 -0.000107 0.000248
9 H -3.776553 0.502281 -0.396041 0.000017 0.000080 0.000731
10 H 3.754722 1.950554 0.265474 0.000037 -0.000251 -0.000396
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.18 |
----------------------------------------
| WALL | 0.01 | 14.20 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 20 -392.70902577 -2.3D-05 0.00105 0.00022 0.00718 0.02567 2156.5
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 1.33265 0.00019
2 Stretch 1 3 1.36196 -0.00019
3 Stretch 1 7 1.28309 0.00037
4 Stretch 2 8 0.96409 0.00011
5 Stretch 3 4 1.40317 -0.00016
6 Stretch 3 9 1.00445 -0.00005
7 Stretch 4 5 1.20544 -0.00105
8 Stretch 4 6 1.36690 0.00009
9 Stretch 6 7 1.38754 -0.00016
10 Stretch 6 10 1.00263 -0.00008
11 Bend 1 2 8 107.96155 0.00008
12 Bend 1 3 4 107.85767 0.00026
13 Bend 1 3 9 127.15687 -0.00016
14 Bend 1 7 6 103.22052 -0.00013
15 Bend 2 1 3 119.91365 0.00013
16 Bend 2 1 7 126.60576 0.00002
17 Bend 3 1 7 113.46824 -0.00016
18 Bend 3 4 5 128.06709 -0.00002
19 Bend 3 4 6 101.51915 -0.00007
20 Bend 4 3 9 124.47962 -0.00013
21 Bend 4 6 7 113.90878 0.00010
22 Bend 4 6 10 125.38404 0.00002
23 Bend 5 4 6 130.40808 0.00009
24 Bend 7 6 10 120.28941 -0.00012
25 Torsion 1 3 4 5 -178.70518 0.00027
26 Torsion 1 3 4 6 0.49328 0.00009
27 Torsion 1 7 6 4 -1.33586 -0.00001
28 Torsion 1 7 6 10 -174.30900 0.00001
29 Torsion 2 1 3 4 179.75381 0.00011
30 Torsion 2 1 3 9 7.68462 0.00034
31 Torsion 2 1 7 6 -179.63880 -0.00016
32 Torsion 3 1 2 8 -178.82484 -0.00001
33 Torsion 3 1 7 6 1.65177 0.00007
34 Torsion 3 4 6 7 0.50368 -0.00004
35 Torsion 3 4 6 10 173.05911 -0.00007
36 Torsion 4 3 1 7 -1.44142 -0.00010
37 Torsion 5 4 3 9 -6.37132 0.00004
38 Torsion 5 4 6 7 179.67495 -0.00023
39 Torsion 5 4 6 10 -7.76963 -0.00026
40 Torsion 6 4 3 9 172.82714 -0.00014
41 Torsion 7 1 2 8 2.54093 0.00023
42 Torsion 7 1 3 9 -173.51061 0.00013
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2157.8
Time prior to 1st pass: 2157.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7090291230 -6.95D+02 4.68D-05 4.11D-05 2164.6
d= 0,ls=0.0,diis 2 -392.7090353291 -6.21D-06 6.48D-06 1.25D-06 2171.5
d= 0,ls=0.0,diis 3 -392.7090355718 -2.43D-07 1.87D-06 5.88D-07 2178.5
Total DFT energy = -392.709035571807
One electron energy = -1134.667239867658
Coulomb energy = 488.999218599233
Exchange-Corr. energy = -49.824613362961
Nuclear repulsion energy = 302.783599059579
Numeric. integr. density = 51.999986604430
Total iterative time = 20.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970456D+01
MO Center= -9.3D-01, -2.1D+00, 9.5D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464393 2 O s
39 0.025247 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960256D+01
MO Center= -3.4D-01, 2.4D+00, -2.4D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464457 5 O s
126 0.029931 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482365D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560328 6 N s 147 0.458883 6 N s
155 0.039559 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481958D+01
MO Center= -1.0D+00, 1.7D-01, -1.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560311 3 N s 60 0.458891 3 N s
68 0.038063 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479211D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.040998 7 N s 188 -0.029100 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069533D+01
MO Center= -3.0D-01, -9.7D-01, 7.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453218 1 C s
10 0.069667 1 C s 6 0.028122 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069094D+01
MO Center= -1.0D-01, 1.2D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566500 4 C s 89 0.453287 4 C s
97 0.068689 4 C s 93 0.026726 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260487D+00
MO Center= -4.7D-01, -1.4D+00, 8.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404509 2 O s 39 0.249330 2 O s
6 0.212177 1 C s 64 0.153564 3 N s
180 0.142680 7 N s 31 -0.138050 2 O s
151 0.128728 6 N s 10 0.097955 1 C s
93 0.091720 4 C s 2 -0.088544 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209722D+00
MO Center= -1.2D-01, 1.5D-01, -2.6D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.273650 2 O s 151 -0.229456 6 N s
122 -0.226163 5 O s 93 -0.210165 4 C s
39 0.198705 2 O s 126 -0.173207 5 O s
64 -0.163988 3 N s 180 -0.129587 7 N s
97 -0.095273 4 C s 31 -0.093490 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147913D+00
MO Center= -2.8D-02, 1.2D+00, -8.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.395605 5 O s 126 0.263608 5 O s
180 -0.198799 7 N s 151 -0.164897 6 N s
118 -0.136254 5 O s 35 0.126351 2 O s
93 0.113972 4 C s 95 0.113788 4 C py
91 0.096576 4 C py 6 -0.089748 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047829D+00
MO Center= -3.3D-01, 1.2D-01, -3.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419006 3 N s 151 -0.235402 6 N s
68 0.183949 3 N s 180 -0.173467 7 N s
60 -0.144031 3 N s 155 -0.123280 6 N s
184 -0.096735 7 N s 59 -0.092789 3 N s
147 0.082905 6 N s 6 0.075169 1 C s
Vector 12 Occ=2.000000D+00 E=-9.399715D-01
MO Center= 5.3D-01, 2.2D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301538 6 N s 180 -0.297774 7 N s
6 -0.216638 1 C s 122 -0.139449 5 O s
155 0.138971 6 N s 93 0.135671 4 C s
184 -0.119920 7 N s 35 0.112529 2 O s
147 -0.101262 6 N s 176 0.100461 7 N s
Vector 13 Occ=2.000000D+00 E=-7.755812D-01
MO Center= -2.0D-01, -3.9D-01, 3.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.213087 4 C s 37 -0.178650 2 O py
66 0.154155 3 N py 152 -0.140245 6 N px
6 -0.136951 1 C s 7 0.130010 1 C px
33 -0.120313 2 O py 41 -0.117529 2 O py
225 -0.116636 10 H s 151 -0.114914 6 N s
Vector 14 Occ=2.000000D+00 E=-7.558427D-01
MO Center= -3.0D-01, -1.6D-01, 8.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.237704 1 C s 180 -0.167744 7 N s
65 0.156413 3 N px 93 0.152253 4 C s
215 -0.144623 9 H s 37 0.141439 2 O py
64 -0.139474 3 N s 152 -0.129359 6 N px
68 -0.113860 3 N s 153 0.113959 6 N py
Vector 15 Occ=2.000000D+00 E=-6.629390D-01
MO Center= -2.9D-01, -4.3D-01, 2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.198105 1 C py 66 -0.157588 3 N py
93 -0.149971 4 C s 182 0.146588 7 N py
153 -0.142278 6 N py 37 -0.129780 2 O py
4 0.128476 1 C py 65 0.128730 3 N px
126 0.123083 5 O s 215 -0.119980 9 H s
Vector 16 Occ=2.000000D+00 E=-6.348257D-01
MO Center= -1.2D-01, -6.5D-01, 7.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213176 2 O py 153 -0.163132 6 N py
66 0.145485 3 N py 33 0.143298 2 O py
41 0.142017 2 O py 205 -0.133709 8 H s
8 -0.124192 1 C py 93 0.113552 4 C s
94 -0.112801 4 C px 149 -0.106957 6 N py
Vector 17 Occ=2.000000D+00 E=-6.020181D-01
MO Center= -7.9D-03, 2.5D-01, -7.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.191702 6 N px 65 0.174887 3 N px
225 0.141649 10 H s 215 -0.131949 9 H s
94 -0.129264 4 C px 148 0.128917 6 N px
9 -0.123960 1 C pz 96 -0.119066 4 C pz
61 0.116606 3 N px 67 -0.101406 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.906447D-01
MO Center= -8.1D-02, 5.5D-02, 1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.145707 6 N px 94 -0.144028 4 C px
9 0.143249 1 C pz 67 0.140226 3 N pz
65 0.133240 3 N px 38 0.130446 2 O pz
154 0.122327 6 N pz 42 0.111773 2 O pz
71 0.111441 3 N pz 183 0.110339 7 N pz
Vector 19 Occ=2.000000D+00 E=-5.336270D-01
MO Center= -5.0D-01, 8.0D-01, -1.1D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.266729 5 O s 124 0.254469 5 O py
36 0.217608 2 O px 122 0.208354 5 O s
120 0.180250 5 O py 95 -0.176831 4 C py
40 0.169095 2 O px 128 0.162106 5 O py
32 0.148378 2 O px 93 -0.147030 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119511D-01
MO Center= -4.1D-01, -4.3D-01, 1.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.295188 2 O pz 42 0.257720 2 O pz
34 0.197346 2 O pz 96 -0.178824 4 C pz
125 -0.142827 5 O pz 154 -0.127409 6 N pz
129 -0.122319 5 O pz 92 -0.112860 4 C pz
9 0.109726 1 C pz 158 -0.108415 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.111531D-01
MO Center= -4.5D-01, -3.5D-01, 8.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.273944 2 O px 40 0.215766 2 O px
39 -0.195627 2 O s 32 0.186541 2 O px
124 -0.175164 5 O py 126 -0.143659 5 O s
35 -0.126616 2 O s 95 0.126817 4 C py
122 -0.126620 5 O s 120 -0.124649 5 O py
Vector 22 Occ=2.000000D+00 E=-4.297787D-01
MO Center= 2.1D-01, 4.1D-01, 2.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.223235 5 O pz 183 -0.221880 7 N pz
129 0.189095 5 O pz 154 -0.183807 6 N pz
187 -0.182596 7 N pz 38 0.158075 2 O pz
158 -0.155267 6 N pz 121 0.149477 5 O pz
42 0.145106 2 O pz 179 -0.143690 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.260083D-01
MO Center= 7.8D-01, -3.0D-01, 1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 0.254223 7 N px 180 0.252857 7 N s
185 0.215336 7 N px 184 0.212542 7 N s
177 0.178442 7 N px 182 -0.173574 7 N py
186 -0.152739 7 N py 6 -0.141074 1 C s
123 0.133131 5 O px 151 -0.128973 6 N s
Vector 24 Occ=2.000000D+00 E=-3.944914D-01
MO Center= -5.2D-01, 9.3D-02, -7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324380 3 N pz 71 0.299302 3 N pz
63 0.208509 3 N pz 154 -0.173658 6 N pz
38 -0.172675 2 O pz 42 -0.162350 2 O pz
158 -0.159883 6 N pz 125 -0.131869 5 O pz
34 -0.115512 2 O pz 129 -0.114565 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.573270D-01
MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362301 5 O px 127 0.329435 5 O px
119 0.245919 5 O px 184 -0.146581 7 N s
159 -0.144209 6 N s 112 0.142828 4 C dxy
66 0.128274 3 N py 182 0.108410 7 N py
153 -0.094269 6 N py 152 0.090084 6 N px
Vector 26 Occ=2.000000D+00 E=-2.907203D-01
MO Center= 3.1D-01, 2.9D-01, 5.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245260 6 N pz 154 0.236344 6 N pz
183 -0.228544 7 N pz 187 -0.225031 7 N pz
125 -0.213983 5 O pz 129 -0.198539 5 O pz
9 -0.164123 1 C pz 13 -0.155780 1 C pz
150 0.154364 6 N pz 179 -0.150563 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.158631D-02
MO Center= -6.9D-01, -2.3D+00, 2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.837983 4 C s 207 -1.715609 8 H s
188 1.537236 7 N s 16 -1.476376 1 C py
14 -1.424427 1 C s 72 1.234090 3 N s
217 -0.967737 9 H s 103 -0.607969 4 C py
73 -0.448124 3 N px 227 -0.447273 10 H s
Vector 28 Occ=0.000000D+00 E= 6.607154D-03
MO Center= 2.8D-01, -3.9D-01, 9.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.596986 8 H s 227 -1.481606 10 H s
217 -1.321566 9 H s 16 1.068238 1 C py
188 0.993156 7 N s 160 0.693255 6 N px
161 0.521216 6 N py 226 -0.516493 10 H s
73 -0.482304 3 N px 130 0.455084 5 O s
Vector 29 Occ=0.000000D+00 E= 1.168699D-02
MO Center= 1.9D-01, 4.5D-01, -9.1D-03, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.168136 9 H s 227 -2.158668 10 H s
188 1.942341 7 N s 14 -1.604930 1 C s
101 1.534603 4 C s 160 1.504209 6 N px
73 1.470239 3 N px 159 -1.451225 6 N s
16 -0.955969 1 C py 216 0.725450 9 H s
Vector 30 Occ=0.000000D+00 E= 4.142389D-02
MO Center= -2.7D-01, -3.9D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.586264 1 C pz 104 0.971248 4 C pz
73 0.956836 3 N px 160 0.727339 6 N px
75 -0.652302 3 N pz 216 0.551887 9 H s
72 0.529184 3 N s 101 -0.485806 4 C s
16 0.438901 1 C py 10 -0.431939 1 C s
Vector 31 Occ=0.000000D+00 E= 5.149782D-02
MO Center= -1.2D-01, -1.8D-02, 1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.342635 1 C s 101 5.007085 4 C s
72 -3.406837 3 N s 188 -3.120366 7 N s
97 1.892674 4 C s 10 1.826742 1 C s
217 -1.646005 9 H s 227 -1.589303 10 H s
159 -1.496555 6 N s 130 -1.401496 5 O s
Vector 32 Occ=0.000000D+00 E= 5.984932D-02
MO Center= -1.1D+00, 8.8D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.688104 4 C py 101 3.604143 4 C s
16 -2.988677 1 C py 159 -2.672270 6 N s
72 -2.341308 3 N s 15 -2.306626 1 C px
130 2.162766 5 O s 43 -2.080358 2 O s
207 -1.921707 8 H s 10 1.429301 1 C s
Vector 33 Occ=0.000000D+00 E= 6.224035D-02
MO Center= 3.9D-01, -3.7D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.968643 7 N s 15 -4.335019 1 C px
159 -2.789185 6 N s 72 -2.176430 3 N s
16 2.066752 1 C py 101 1.742094 4 C s
102 1.713835 4 C px 217 -1.617541 9 H s
130 -1.533865 5 O s 207 1.301013 8 H s
Vector 34 Occ=0.000000D+00 E= 7.005789D-02
MO Center= 2.0D-01, -4.0D-01, 2.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.073532 4 C s 14 0.774508 1 C s
72 -0.764632 3 N s 13 -0.673997 1 C pz
159 -0.592093 6 N s 191 0.545552 7 N pz
187 0.369446 7 N pz 217 -0.358190 9 H s
97 0.335040 4 C s 9 -0.324412 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.362763D-02
MO Center= -3.5D-01, 3.6D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.030341 1 C pz 104 -1.701131 4 C pz
160 -0.862578 6 N px 159 0.762640 6 N s
191 -0.740118 7 N pz 101 -0.682329 4 C s
100 0.472618 4 C pz 226 0.458194 10 H s
73 -0.442702 3 N px 75 -0.410875 3 N pz
Vector 36 Occ=0.000000D+00 E= 9.117784D-02
MO Center= -2.7D-01, 9.2D-01, -1.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.882834 4 C pz 17 -0.988558 1 C pz
162 -0.782274 6 N pz 159 0.687408 6 N s
133 -0.665821 5 O pz 14 0.631864 1 C s
188 -0.584703 7 N s 100 0.550942 4 C pz
191 0.541269 7 N pz 75 -0.531262 3 N pz
Vector 37 Occ=0.000000D+00 E= 9.648965D-02
MO Center= 1.0D-02, -7.8D-01, 9.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.150131 7 N s 72 6.718495 3 N s
14 5.208566 1 C s 159 4.530819 6 N s
16 -4.447406 1 C py 101 -3.791092 4 C s
207 -3.709185 8 H s 103 3.466318 4 C py
43 -3.056152 2 O s 102 2.951827 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089428D-01
MO Center= -1.5D-01, 9.4D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.510901 6 N s 14 8.392097 1 C s
101 -7.725237 4 C s 102 -6.471763 4 C px
72 -3.464210 3 N s 227 3.096392 10 H s
217 -3.063911 9 H s 103 3.048592 4 C py
188 -2.674115 7 N s 15 -2.390314 1 C px
Vector 39 Occ=0.000000D+00 E= 1.178451D-01
MO Center= 8.5D-02, -9.8D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.189068 4 C s 14 -17.390770 1 C s
188 11.912838 7 N s 16 -10.621873 1 C py
159 -8.557316 6 N s 103 -7.789443 4 C py
207 -3.217821 8 H s 74 -2.788522 3 N py
190 2.722207 7 N py 43 -2.605816 2 O s
Vector 40 Occ=0.000000D+00 E= 1.364490D-01
MO Center= 1.4D-01, 1.6D-01, 4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.001820 1 C s 75 -1.364447 3 N pz
97 1.178821 4 C s 16 1.099258 1 C py
72 -1.022558 3 N s 162 0.970957 6 N pz
10 0.927366 1 C s 101 -0.763064 4 C s
217 -0.667248 9 H s 73 -0.583266 3 N px
Vector 41 Occ=0.000000D+00 E= 1.389665D-01
MO Center= -2.5D+00, 1.9D-01, -2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.798538 6 N s 14 9.402426 1 C s
101 -7.496008 4 C s 16 7.390485 1 C py
188 -6.191101 7 N s 73 -6.042185 3 N px
217 -4.903367 9 H s 72 -4.704073 3 N s
103 3.462644 4 C py 10 2.928879 1 C s
Vector 42 Occ=0.000000D+00 E= 1.442559D-01
MO Center= 1.0D+00, 4.4D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.783522 7 N s 159 -7.105499 6 N s
14 6.694475 1 C s 161 5.324423 6 N py
101 -3.990570 4 C s 190 3.988624 7 N py
160 3.455194 6 N px 72 2.589877 3 N s
227 -2.391598 10 H s 74 1.849743 3 N py
Vector 43 Occ=0.000000D+00 E= 1.533760D-01
MO Center= 1.7D+00, 5.3D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.779209 7 N s 159 -6.421706 6 N s
160 -4.425789 6 N px 190 3.988105 7 N py
227 3.472424 10 H s 73 -3.367715 3 N px
101 -3.238005 4 C s 161 2.410909 6 N py
97 -1.878515 4 C s 216 -1.799923 9 H s
Vector 44 Occ=0.000000D+00 E= 1.727792D-01
MO Center= -3.8D-01, -1.2D+00, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.908025 4 C s 16 -12.244330 1 C py
14 -9.652303 1 C s 159 -6.666404 6 N s
10 5.272190 1 C s 103 -5.158986 4 C py
188 4.700981 7 N s 207 -4.041307 8 H s
190 3.685020 7 N py 160 -2.535330 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854878D-01
MO Center= 3.7D-01, -5.3D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.570818 4 C s 97 3.316789 4 C s
15 2.637706 1 C px 188 2.519082 7 N s
189 -2.378575 7 N px 103 2.296077 4 C py
160 2.097166 6 N px 72 2.057336 3 N s
190 2.025025 7 N py 43 1.975182 2 O s
Vector 46 Occ=0.000000D+00 E= 2.001099D-01
MO Center= -1.7D-01, 4.7D-01, 8.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.080328 4 C s 72 -4.576490 3 N s
159 -3.053615 6 N s 16 -2.985159 1 C py
97 2.720744 4 C s 75 -2.074322 3 N pz
103 -1.982127 4 C py 14 -1.897305 1 C s
104 1.852945 4 C pz 162 -1.758094 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.007342D-01
MO Center= 1.0D-01, -1.0D-01, -7.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.402888 4 C s 159 -7.009758 6 N s
16 -6.363599 1 C py 72 -6.093239 3 N s
14 -5.809957 1 C s 103 -4.522818 4 C py
97 4.387072 4 C s 188 2.171689 7 N s
74 -1.763555 3 N py 73 -1.600672 3 N px
Vector 48 Occ=0.000000D+00 E= 2.077843D-01
MO Center= 6.5D-01, -8.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.788549 7 N pz 162 -2.142688 6 N pz
101 1.687007 4 C s 14 -1.492875 1 C s
16 -1.320028 1 C py 17 -1.011003 1 C pz
75 0.862580 3 N pz 46 -0.691290 2 O pz
189 -0.620400 7 N px 159 0.575174 6 N s
Vector 49 Occ=0.000000D+00 E= 2.181254D-01
MO Center= 1.4D-01, -1.1D+00, 8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.695753 1 C s 72 -8.767353 3 N s
16 5.893267 1 C py 188 -4.153510 7 N s
10 4.038579 1 C s 97 3.776604 4 C s
101 -3.267518 4 C s 206 2.968432 8 H s
159 -2.778326 6 N s 43 -1.888848 2 O s
Vector 50 Occ=0.000000D+00 E= 2.296299D-01
MO Center= -5.0D-01, 9.9D-02, -3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.250717 1 C s 16 5.363567 1 C py
74 5.373017 3 N py 15 -3.826542 1 C px
102 3.526989 4 C px 101 -3.202038 4 C s
190 -3.033723 7 N py 160 2.820891 6 N px
159 -2.429619 6 N s 161 -2.302444 6 N py
Vector 51 Occ=0.000000D+00 E= 2.423821D-01
MO Center= -1.8D-01, -4.6D-01, -5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.928840 6 N s 101 -10.981450 4 C s
14 8.214350 1 C s 72 -7.898167 3 N s
16 6.897399 1 C py 190 -6.057166 7 N py
188 -4.609429 7 N s 74 4.097016 3 N py
15 -3.743111 1 C px 43 -3.476210 2 O s
Vector 52 Occ=0.000000D+00 E= 2.483086D-01
MO Center= -1.8D-01, -9.2D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.993766 1 C s 101 -8.494873 4 C s
16 8.442818 1 C py 72 -6.017360 3 N s
161 5.960550 6 N py 10 5.879603 1 C s
188 5.540470 7 N s 159 -3.219429 6 N s
73 -3.008603 3 N px 97 2.670660 4 C s
Vector 53 Occ=0.000000D+00 E= 2.504346D-01
MO Center= -5.7D-01, -1.2D+00, 1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.595532 6 N s 188 -3.251789 7 N s
17 2.589715 1 C pz 161 -2.105465 6 N py
46 -1.960243 2 O pz 101 -1.875512 4 C s
190 -1.867228 7 N py 191 -1.546640 7 N pz
15 -1.351056 1 C px 75 -1.331790 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.704128D-01
MO Center= -5.5D-02, 2.4D-01, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.980148 1 C s 159 6.388257 6 N s
188 -6.125331 7 N s 73 -4.617913 3 N px
216 -4.153570 9 H s 10 3.727902 1 C s
226 -3.721499 10 H s 74 3.692496 3 N py
101 -2.849630 4 C s 97 2.357349 4 C s
Vector 55 Occ=0.000000D+00 E= 2.823788D-01
MO Center= -3.0D-02, 2.6D-01, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.883596 7 N s 14 10.298734 1 C s
101 -8.937547 4 C s 226 4.531036 10 H s
74 4.173202 3 N py 160 -4.133501 6 N px
73 4.076109 3 N px 43 -3.994581 2 O s
216 3.806294 9 H s 161 -3.603397 6 N py
Vector 56 Occ=0.000000D+00 E= 2.931561D-01
MO Center= -1.8D-02, -1.6D-02, 1.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.877302 7 N s 72 -11.931878 3 N s
161 8.876118 6 N py 159 -8.503605 6 N s
216 6.391374 9 H s 73 5.735263 3 N px
101 -4.991749 4 C s 190 4.911262 7 N py
102 -4.698291 4 C px 14 4.288686 1 C s
Vector 57 Occ=0.000000D+00 E= 3.039729D-01
MO Center= -5.8D-01, -4.4D-01, -2.6D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.368580 6 N s 188 -6.297361 7 N s
72 5.328719 3 N s 101 -4.283953 4 C s
160 -3.725361 6 N px 16 -2.762249 1 C py
45 -2.622864 2 O py 206 -2.358884 8 H s
189 2.261875 7 N px 130 -2.245475 5 O s
Vector 58 Occ=0.000000D+00 E= 3.177815D-01
MO Center= 1.7D-01, 4.3D-01, -8.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.828187 7 N s 159 -15.284159 6 N s
190 8.607909 7 N py 101 -7.033725 4 C s
14 5.689522 1 C s 206 4.109027 8 H s
103 3.845823 4 C py 161 3.714012 6 N py
97 -3.340546 4 C s 160 -3.315776 6 N px
Vector 59 Occ=0.000000D+00 E= 3.206046D-01
MO Center= -3.4D-01, 1.7D+00, -7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.361014 7 N s 159 -4.583083 6 N s
104 -3.122237 4 C pz 133 2.519867 5 O pz
17 2.245191 1 C pz 190 2.113036 7 N py
46 -1.331444 2 O pz 191 -1.304298 7 N pz
162 1.172206 6 N pz 160 -1.016410 6 N px
Vector 60 Occ=0.000000D+00 E= 3.316015D-01
MO Center= -1.1D-01, 3.5D-01, -3.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.473192 4 C s 14 13.334718 1 C s
72 9.776903 3 N s 188 -9.576282 7 N s
73 8.409912 3 N px 103 5.915489 4 C py
160 5.420455 6 N px 97 -4.458951 4 C s
216 4.152262 9 H s 226 -4.131872 10 H s
Vector 61 Occ=0.000000D+00 E= 3.386593D-01
MO Center= -9.2D-02, 1.5D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 25.714926 6 N s 188 -21.766287 7 N s
14 8.383988 1 C s 101 -8.297219 4 C s
190 -7.568060 7 N py 161 -6.726202 6 N py
103 4.523261 4 C py 160 4.314476 6 N px
102 -4.233023 4 C px 226 -3.931631 10 H s
Vector 62 Occ=0.000000D+00 E= 3.453564D-01
MO Center= 2.0D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 31.590690 6 N s 188 -26.060307 7 N s
14 18.425738 1 C s 101 -18.329955 4 C s
103 9.170123 4 C py 16 8.280470 1 C py
161 -7.450755 6 N py 190 -7.334106 7 N py
160 -7.148485 6 N px 97 -5.351599 4 C s
Vector 63 Occ=0.000000D+00 E= 3.638290D-01
MO Center= 8.5D-02, 3.9D-01, -1.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.784611 6 N s 188 -22.439416 7 N s
101 -20.025761 4 C s 14 17.726163 1 C s
16 15.019722 1 C py 72 -11.218304 3 N s
190 -10.379952 7 N py 161 -8.557759 6 N py
103 7.596756 4 C py 130 6.859460 5 O s
Vector 64 Occ=0.000000D+00 E= 3.759896D-01
MO Center= -3.5D-01, -1.1D+00, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.422234 7 N s 43 12.515465 2 O s
101 -8.481487 4 C s 159 7.279183 6 N s
97 -5.731712 4 C s 16 5.478805 1 C py
160 -5.279143 6 N px 74 3.995444 3 N py
161 -3.311699 6 N py 189 3.173074 7 N px
Vector 65 Occ=0.000000D+00 E= 3.848059D-01
MO Center= -1.1D-01, -4.7D-01, 8.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.050741 4 C s 16 -10.377315 1 C py
159 -9.646856 6 N s 188 9.343165 7 N s
14 -7.891680 1 C s 190 6.565742 7 N py
160 -6.145293 6 N px 43 -6.014091 2 O s
103 -5.913186 4 C py 10 5.239336 1 C s
Vector 66 Occ=0.000000D+00 E= 4.033042D-01
MO Center= -6.2D-01, 1.2D+00, -1.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.012489 5 O s 188 -9.860309 7 N s
74 -6.500948 3 N py 161 -5.088438 6 N py
159 4.667424 6 N s 97 -4.361339 4 C s
132 -4.240539 5 O py 190 -3.031236 7 N py
45 -2.986245 2 O py 101 -2.967025 4 C s
Vector 67 Occ=0.000000D+00 E= 4.746604D-01
MO Center= -5.1D-01, -5.2D-02, -8.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.439600 6 N s 101 -7.384158 4 C s
216 -6.112218 9 H s 16 4.956131 1 C py
73 -4.662978 3 N px 188 -4.231394 7 N s
130 3.967404 5 O s 14 3.794853 1 C s
12 3.310595 1 C py 226 -3.196135 10 H s
Vector 68 Occ=0.000000D+00 E= 5.042042D-01
MO Center= 3.9D-02, 4.4D-01, -3.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.265270 6 N s 188 -12.955214 7 N s
97 -11.847856 4 C s 101 -10.270020 4 C s
14 7.850850 1 C s 10 7.282140 1 C s
190 -5.458159 7 N py 130 4.684041 5 O s
161 -3.924263 6 N py 226 -3.918879 10 H s
Vector 69 Occ=0.000000D+00 E= 5.214662D-01
MO Center= -2.2D-01, -6.1D-01, 7.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.444053 6 N s 10 5.401824 1 C s
97 -4.743305 4 C s 188 -3.987170 7 N s
206 -3.390178 8 H s 16 -3.021192 1 C py
101 2.475524 4 C s 130 2.460168 5 O s
190 -2.267085 7 N py 43 -2.195871 2 O s
Vector 70 Occ=0.000000D+00 E= 5.464108D-01
MO Center= -1.6D-01, -2.6D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -5.510018 7 N s 10 5.239554 1 C s
159 3.148457 6 N s 72 2.914222 3 N s
43 -2.461080 2 O s 160 1.971907 6 N px
14 1.627864 1 C s 190 -1.612655 7 N py
6 -1.555644 1 C s 13 1.544993 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.588148D-01
MO Center= -8.4D-03, -5.5D-01, -4.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.281669 1 C s 97 13.564463 4 C s
72 -6.403132 3 N s 101 6.077212 4 C s
14 6.023776 1 C s 6 -5.003219 1 C s
73 -4.741144 3 N px 184 -4.285911 7 N s
43 -4.085850 2 O s 188 -3.974346 7 N s
Vector 72 Occ=0.000000D+00 E= 5.799225D-01
MO Center= -3.1D-01, -1.3D+00, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.154160 3 N s 10 11.411614 1 C s
14 9.314851 1 C s 68 -5.883041 3 N s
16 5.702106 1 C py 206 5.586334 8 H s
74 4.772346 3 N py 12 4.449573 1 C py
216 3.677438 9 H s 97 3.579448 4 C s
Vector 73 Occ=0.000000D+00 E= 6.005285D-01
MO Center= -2.6D-01, 9.3D-02, -2.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.167443 7 N s 159 -3.331645 6 N s
10 -3.265321 1 C s 97 2.762593 4 C s
14 -2.449080 1 C s 72 1.927413 3 N s
101 1.741210 4 C s 190 1.707099 7 N py
100 -1.679219 4 C pz 68 1.508687 3 N s
Vector 74 Occ=0.000000D+00 E= 6.076653D-01
MO Center= 5.4D-01, -5.5D-02, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.832835 3 N s 188 8.623547 7 N s
68 6.775457 3 N s 14 -6.596877 1 C s
16 -5.462966 1 C py 99 5.426222 4 C py
130 -4.947352 5 O s 190 4.860500 7 N py
159 -4.511328 6 N s 226 -4.491641 10 H s
Vector 75 Occ=0.000000D+00 E= 6.269189D-01
MO Center= -1.2D-01, -5.6D-01, 2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.140880 4 C s 188 5.137663 7 N s
159 -5.003463 6 N s 10 -4.587373 1 C s
160 3.113992 6 N px 43 2.093868 2 O s
101 1.922020 4 C s 226 -1.874554 10 H s
93 -1.830073 4 C s 155 -1.746265 6 N s
Vector 76 Occ=0.000000D+00 E= 6.322924D-01
MO Center= -7.7D-02, -3.8D-01, 2.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.300251 4 C s 159 -8.788138 6 N s
188 7.794661 7 N s 10 -7.322584 1 C s
99 -5.728297 4 C py 43 5.397435 2 O s
155 -4.712386 6 N s 68 -4.556553 3 N s
160 4.414011 6 N px 72 -4.363084 3 N s
Vector 77 Occ=0.000000D+00 E= 6.567791D-01
MO Center= -2.6D-01, 7.3D-01, -9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.891503 6 N s 216 7.290729 9 H s
72 -5.854379 3 N s 73 5.806771 3 N px
226 -5.482613 10 H s 102 -5.221132 4 C px
101 -4.741367 4 C s 97 -4.396506 4 C s
10 -4.184411 1 C s 161 4.116136 6 N py
Vector 78 Occ=0.000000D+00 E= 6.635498D-01
MO Center= 6.1D-02, -2.2D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.162033 4 C s 11 -6.165681 1 C px
72 -5.822438 3 N s 184 5.004192 7 N s
188 3.143863 7 N s 43 -2.980913 2 O s
93 -2.922982 4 C s 39 -2.672308 2 O s
189 -2.583432 7 N px 98 2.340888 4 C px
Vector 79 Occ=0.000000D+00 E= 6.938803D-01
MO Center= -1.4D-01, -4.1D-01, 4.7D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.304378 3 N s 159 -2.858423 6 N s
98 2.020722 4 C px 102 1.797617 4 C px
161 -1.374648 6 N py 226 1.311268 10 H s
100 -1.166252 4 C pz 216 -1.030312 9 H s
74 1.002128 3 N py 162 0.943362 6 N pz
Vector 80 Occ=0.000000D+00 E= 7.217875D-01
MO Center= -5.4D-01, 5.6D-01, -9.2D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.601654 3 N s 155 -5.015873 6 N s
101 -4.270411 4 C s 73 3.931130 3 N px
12 -3.891378 1 C py 98 3.669084 4 C px
69 3.561538 3 N px 184 -3.240774 7 N s
10 -3.184189 1 C s 97 -3.080369 4 C s
Vector 81 Occ=0.000000D+00 E= 7.247762D-01
MO Center= 9.1D-02, 2.9D-01, -7.0D-03, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.315041 4 C s 12 2.639599 1 C py
14 -2.471060 1 C s 155 2.222332 6 N s
72 -2.100633 3 N s 73 -2.110736 3 N px
159 2.086871 6 N s 216 -1.908387 9 H s
43 1.855103 2 O s 190 -1.755975 7 N py
Vector 82 Occ=0.000000D+00 E= 7.328814D-01
MO Center= -3.2D-02, -1.5D-01, 2.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.593235 1 C s 101 -11.195610 4 C s
99 -7.822952 4 C py 130 6.370699 5 O s
16 4.819192 1 C py 184 4.347236 7 N s
72 -4.122663 3 N s 97 -3.612009 4 C s
126 3.513313 5 O s 103 3.005577 4 C py
Vector 83 Occ=0.000000D+00 E= 7.350792D-01
MO Center= -2.1D-01, 9.7D-01, -2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.202738 4 C s 98 -5.305460 4 C px
130 -5.045013 5 O s 10 4.978178 1 C s
101 4.773474 4 C s 72 -4.151753 3 N s
160 -4.029845 6 N px 226 3.209243 10 H s
43 -3.030093 2 O s 155 2.935036 6 N s
Vector 84 Occ=0.000000D+00 E= 7.716536D-01
MO Center= 1.8D-01, 5.0D-01, 1.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.905147 6 N s 155 -4.424238 6 N s
101 -3.788520 4 C s 160 -2.766228 6 N px
188 2.447371 7 N s 68 -2.386272 3 N s
11 -2.039112 1 C px 72 -1.660872 3 N s
151 1.632962 6 N s 73 -1.537377 3 N px
Vector 85 Occ=0.000000D+00 E= 7.750783D-01
MO Center= 4.2D-01, 2.0D-01, -8.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.212824 6 N s 155 -5.796138 6 N s
101 -4.543200 4 C s 68 -3.509885 3 N s
72 -3.436525 3 N s 73 -2.944426 3 N px
160 -2.865166 6 N px 11 -2.742586 1 C px
151 2.014877 6 N s 98 -2.001718 4 C px
Vector 86 Occ=0.000000D+00 E= 8.206922D-01
MO Center= 6.0D-01, 6.9D-02, 7.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.542174 4 C s 188 9.516392 7 N s
159 -8.207608 6 N s 10 6.383897 1 C s
68 -5.909549 3 N s 43 -5.607678 2 O s
161 4.727405 6 N py 160 4.403281 6 N px
226 -4.353202 10 H s 156 3.502492 6 N px
Vector 87 Occ=0.000000D+00 E= 8.296532D-01
MO Center= -1.4D-01, 6.6D-02, 3.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.668697 3 N s 72 -7.302182 3 N s
97 -5.102889 4 C s 160 -4.955028 6 N px
159 4.659279 6 N s 184 -4.444360 7 N s
155 -3.813657 6 N s 226 3.719986 10 H s
73 -3.500852 3 N px 101 -3.317078 4 C s
Vector 88 Occ=0.000000D+00 E= 8.363518D-01
MO Center= 4.4D-02, 3.9D-02, -3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.933502 3 N s 68 -6.805150 3 N s
184 6.691946 7 N s 188 -5.086365 7 N s
10 -5.059332 1 C s 73 5.015583 3 N px
155 4.477642 6 N s 160 3.122891 6 N px
216 3.120009 9 H s 97 -2.846867 4 C s
Vector 89 Occ=0.000000D+00 E= 8.436358D-01
MO Center= 7.7D-01, -5.2D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.512146 7 N s 159 17.727430 6 N s
10 10.273518 1 C s 14 9.016687 1 C s
101 -7.589120 4 C s 160 -4.129847 6 N px
68 -3.798232 3 N s 99 3.622781 4 C py
155 -3.570574 6 N s 130 -3.324176 5 O s
Vector 90 Occ=0.000000D+00 E= 8.576207D-01
MO Center= 6.5D-01, -1.2D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.631869 6 N s 188 -6.957952 7 N s
101 -3.595694 4 C s 155 -3.117136 6 N s
14 2.924120 1 C s 97 -2.848387 4 C s
160 -2.682246 6 N px 161 -2.132078 6 N py
72 -1.683371 3 N s 68 1.630881 3 N s
Vector 91 Occ=0.000000D+00 E= 8.610470D-01
MO Center= -5.3D-01, -6.2D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.991888 7 N s 159 -10.562749 6 N s
101 9.537061 4 C s 68 -9.340453 3 N s
14 -8.523770 1 C s 184 -6.896875 7 N s
10 6.226533 1 C s 16 -4.728736 1 C py
12 4.484630 1 C py 190 4.084017 7 N py
Vector 92 Occ=0.000000D+00 E= 8.690196D-01
MO Center= -2.8D-01, -9.4D-01, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.821830 3 N s 184 1.214181 7 N s
26 1.069997 1 C dxz 10 -0.981784 1 C s
69 0.948673 3 N px 72 -0.939680 3 N s
159 0.885605 6 N s 97 -0.847968 4 C s
14 0.772835 1 C s 160 -0.758769 6 N px
Vector 93 Occ=0.000000D+00 E= 9.218911D-01
MO Center= 1.6D-01, -4.9D-01, 1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.773592 6 N s 159 -10.262021 6 N s
101 8.885995 4 C s 16 -7.499600 1 C py
43 -7.486656 2 O s 14 -7.194823 1 C s
188 5.930008 7 N s 97 -5.830349 4 C s
184 -4.950162 7 N s 72 4.880935 3 N s
Vector 94 Occ=0.000000D+00 E= 9.470571D-01
MO Center= -1.5D-01, -1.3D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.117025 7 N s 10 -8.754737 1 C s
155 -6.206539 6 N s 11 -6.084726 1 C px
68 5.973970 3 N s 12 -4.554676 1 C py
43 -4.037268 2 O s 185 -3.933672 7 N px
98 3.584910 4 C px 188 -3.503176 7 N s
Vector 95 Occ=0.000000D+00 E= 9.582161D-01
MO Center= 5.4D-02, -1.7D-01, 1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.141847 7 N s 188 -4.539285 7 N s
155 -4.161213 6 N s 43 -3.810030 2 O s
11 -3.479842 1 C px 12 -3.121463 1 C py
130 2.935633 5 O s 159 2.941065 6 N s
10 -2.512322 1 C s 97 -2.515024 4 C s
Vector 96 Occ=0.000000D+00 E= 9.707242D-01
MO Center= 6.8D-01, -1.7D-01, 1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.794365 6 N s 188 -17.763266 7 N s
155 -10.378587 6 N s 10 7.598785 1 C s
14 7.417454 1 C s 99 -7.431189 4 C py
101 -6.981557 4 C s 190 -6.737459 7 N py
130 6.298922 5 O s 68 -5.844412 3 N s
Vector 97 Occ=0.000000D+00 E= 1.009341D+00
MO Center= -3.3D-01, -7.1D-01, 8.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.492533 7 N s 10 6.925558 1 C s
69 -5.486691 3 N px 97 5.080852 4 C s
68 -4.024250 3 N s 99 -3.920670 4 C py
39 -3.397856 2 O s 11 3.311085 1 C px
155 -3.092597 6 N s 159 -3.019860 6 N s
Vector 98 Occ=0.000000D+00 E= 1.030466D+00
MO Center= -5.1D-02, 1.6D-01, 3.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.511194 3 N s 28 -1.297466 1 C dyz
71 1.218237 3 N pz 97 -1.195163 4 C s
156 -1.173544 6 N px 158 0.987962 6 N pz
115 -0.825458 4 C dyz 99 0.815821 4 C py
39 0.768626 2 O s 100 -0.715467 4 C pz
Vector 99 Occ=0.000000D+00 E= 1.063626D+00
MO Center= 2.1D-02, 1.5D-01, 2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.577402 2 O s 101 -5.298967 4 C s
126 -4.595302 5 O s 97 -4.563612 4 C s
99 4.497839 4 C py 39 -4.270037 2 O s
16 3.462385 1 C py 93 3.137730 4 C s
155 3.085648 6 N s 14 3.043562 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071957D+00
MO Center= -1.0D-01, 4.8D-01, 1.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.808777 5 O s 43 5.450773 2 O s
99 -5.435918 4 C py 188 -3.506214 7 N s
126 3.098514 5 O s 128 -2.974216 5 O py
160 2.673172 6 N px 12 2.469098 1 C py
226 -2.341434 10 H s 69 -2.290281 3 N px
Vector 101 Occ=0.000000D+00 E= 1.090371D+00
MO Center= -3.9D-01, 2.9D-02, -7.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.736193 7 N s 188 4.443097 7 N s
97 4.366352 4 C s 159 -4.229255 6 N s
68 -4.089660 3 N s 99 -3.632273 4 C py
156 3.504227 6 N px 11 -3.463776 1 C px
101 3.390078 4 C s 155 -2.653059 6 N s
Vector 102 Occ=0.000000D+00 E= 1.101333D+00
MO Center= -7.2D-01, -7.8D-01, -8.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.466011 7 N s 101 7.217263 4 C s
159 -6.529956 6 N s 184 5.797224 7 N s
43 -5.506422 2 O s 14 -5.388449 1 C s
16 -5.126992 1 C py 11 -4.319284 1 C px
68 -3.365171 3 N s 156 3.174633 6 N px
Vector 103 Occ=0.000000D+00 E= 1.113810D+00
MO Center= -4.5D-01, -3.1D-01, -4.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.211988 7 N s 10 -7.136691 1 C s
101 -4.873290 4 C s 69 4.596106 3 N px
97 4.425134 4 C s 14 4.062395 1 C s
16 3.427792 1 C py 185 -2.825361 7 N px
103 2.606293 4 C py 11 -2.548184 1 C px
Vector 104 Occ=0.000000D+00 E= 1.152378D+00
MO Center= -7.5D-01, -1.3D+00, 8.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.876248 2 O pz 71 1.377665 3 N pz
17 1.234060 1 C pz 46 -1.185429 2 O pz
115 0.984064 4 C dyz 100 -0.838122 4 C pz
188 0.838433 7 N s 39 0.751033 2 O s
26 0.738285 1 C dxz 38 -0.626579 2 O pz
Vector 105 Occ=0.000000D+00 E= 1.181542D+00
MO Center= -4.7D-01, 7.3D-01, -7.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.280658 2 O s 184 -6.616101 7 N s
11 4.642939 1 C px 126 4.125451 5 O s
130 -3.706233 5 O s 12 3.395925 1 C py
14 2.208723 1 C s 155 2.214761 6 N s
72 2.064006 3 N s 226 -2.045013 10 H s
Vector 106 Occ=0.000000D+00 E= 1.199647D+00
MO Center= -3.6D-01, -1.0D-01, -5.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.119973 4 C s 68 -12.558820 3 N s
155 -8.499019 6 N s 184 7.461358 7 N s
11 -6.362662 1 C px 72 -5.432764 3 N s
99 -5.254037 4 C py 69 -4.787232 3 N px
156 4.326327 6 N px 12 3.312664 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216262D+00
MO Center= -4.5D-02, 8.2D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.478332 1 C s 184 -4.308010 7 N s
157 -2.650130 6 N py 99 2.009494 4 C py
6 -1.900870 1 C s 188 -1.880630 7 N s
155 1.779011 6 N s 29 -1.659366 1 C dzz
74 1.496483 3 N py 97 -1.416898 4 C s
Vector 108 Occ=0.000000D+00 E= 1.224671D+00
MO Center= -1.9D-01, 1.3D+00, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.165078 1 C s 68 -3.894637 3 N s
97 3.350037 4 C s 12 1.911660 1 C py
14 1.890387 1 C s 157 -1.884352 6 N py
72 -1.826016 3 N s 6 -1.606134 1 C s
188 -1.569731 7 N s 29 -1.557540 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.247050D+00
MO Center= 8.9D-02, 1.3D+00, -5.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.891790 7 N s 10 -3.533532 1 C s
14 -3.004129 1 C s 68 2.925636 3 N s
184 -2.718836 7 N s 159 -2.654077 6 N s
101 2.610347 4 C s 126 -2.595612 5 O s
157 -2.476835 6 N py 39 2.342211 2 O s
Vector 110 Occ=0.000000D+00 E= 1.258369D+00
MO Center= -1.4D-02, 7.5D-01, -6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.887857 1 C s 97 3.023778 4 C s
72 -2.786701 3 N s 101 2.580626 4 C s
157 -2.123850 6 N py 155 -1.929754 6 N s
126 -1.907564 5 O s 127 -1.727550 5 O px
12 1.617846 1 C py 6 -1.571071 1 C s
Vector 111 Occ=0.000000D+00 E= 1.304443D+00
MO Center= -6.3D-01, -5.8D-02, -9.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.885712 2 O s 97 8.895992 4 C s
126 -8.826510 5 O s 159 -8.856470 6 N s
188 7.508771 7 N s 12 6.971805 1 C py
10 -5.808212 1 C s 184 -5.822501 7 N s
11 5.606313 1 C px 68 -5.272350 3 N s
Vector 112 Occ=0.000000D+00 E= 1.330674D+00
MO Center= -1.2D-01, -1.7D-01, -3.0D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -11.478798 4 C s 10 10.520831 1 C s
12 10.213588 1 C py 39 7.973253 2 O s
159 6.609665 6 N s 188 -6.370221 7 N s
68 -6.251561 3 N s 70 5.160892 3 N py
72 -4.009858 3 N s 93 3.629222 4 C s
Vector 113 Occ=0.000000D+00 E= 1.350316D+00
MO Center= 2.3D-01, 1.0D-01, 8.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.588271 7 N s 10 8.287786 1 C s
157 6.604435 6 N py 159 5.861048 6 N s
126 5.159697 5 O s 99 -5.095310 4 C py
155 -4.163919 6 N s 188 -3.437278 7 N s
186 3.215161 7 N py 98 -3.133324 4 C px
Vector 114 Occ=0.000000D+00 E= 1.372588D+00
MO Center= 3.2D-01, 1.1D-01, 8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.916817 7 N s 97 -4.078851 4 C s
157 4.020304 6 N py 12 -3.695104 1 C py
98 -3.654944 4 C px 159 3.404224 6 N s
69 2.346189 3 N px 70 -2.291813 3 N py
39 -2.201803 2 O s 186 2.009811 7 N py
Vector 115 Occ=0.000000D+00 E= 1.416239D+00
MO Center= -2.2D-01, -1.5D+00, 1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.868276 1 C s 39 6.530007 2 O s
97 4.740480 4 C s 6 -4.382734 1 C s
11 4.051807 1 C px 184 -3.988504 7 N s
27 -3.456061 1 C dyy 101 3.425914 4 C s
24 -3.108852 1 C dxx 99 -2.883628 4 C py
Vector 116 Occ=0.000000D+00 E= 1.426711D+00
MO Center= -4.5D-01, -1.8D-01, -8.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.647715 1 C s 99 5.089922 4 C py
97 5.006908 4 C s 126 -4.404980 5 O s
68 4.076438 3 N s 101 3.731335 4 C s
43 -3.282018 2 O s 6 -3.225483 1 C s
130 -3.239688 5 O s 216 -3.088328 9 H s
Vector 117 Occ=0.000000D+00 E= 1.436653D+00
MO Center= -1.4D-01, 6.2D-01, -2.3D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.306572 4 C py 97 7.121090 4 C s
126 -7.074649 5 O s 10 6.269600 1 C s
155 5.808749 6 N s 130 -4.657041 5 O s
69 4.491827 3 N px 184 -4.265226 7 N s
216 4.133687 9 H s 226 -3.964855 10 H s
Vector 118 Occ=0.000000D+00 E= 1.457010D+00
MO Center= -3.2D-01, 3.3D-01, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.304983 4 C py 10 6.734950 1 C s
126 -5.678141 5 O s 68 5.447214 3 N s
72 3.073454 3 N s 130 -3.085196 5 O s
216 -2.584676 9 H s 156 -2.490649 6 N px
226 2.344325 10 H s 70 2.265663 3 N py
Vector 119 Occ=0.000000D+00 E= 1.508258D+00
MO Center= -3.1D-01, 2.0D-01, -3.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.520932 5 O s 155 -8.756051 6 N s
99 -8.416288 4 C py 184 8.098235 7 N s
159 -6.769845 6 N s 98 3.982235 4 C px
156 3.223827 6 N px 11 -2.887039 1 C px
12 -2.864794 1 C py 157 2.829336 6 N py
Vector 120 Occ=0.000000D+00 E= 1.527372D+00
MO Center= 9.3D-02, 1.0D-01, 7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.214806 4 C s 93 -4.434837 4 C s
72 -4.374410 3 N s 101 4.227698 4 C s
156 -4.087930 6 N px 114 -3.629112 4 C dyy
10 3.604702 1 C s 98 -3.444833 4 C px
111 -3.454871 4 C dxx 116 -3.116164 4 C dzz
Vector 121 Occ=0.000000D+00 E= 1.560491D+00
MO Center= -1.9D-01, 4.7D-01, 2.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.308483 6 N s 126 6.945011 5 O s
70 5.781885 3 N py 101 5.480079 4 C s
188 5.243299 7 N s 11 -4.584998 1 C px
93 -4.543810 4 C s 97 4.294421 4 C s
39 -4.224361 2 O s 111 -3.750359 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.577953D+00
MO Center= -3.5D-01, 2.2D-01, -2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.409864 4 C s 159 -5.517521 6 N s
126 5.113812 5 O s 101 4.775724 4 C s
188 4.783171 7 N s 70 4.211699 3 N py
99 -4.061109 4 C py 14 -3.802231 1 C s
93 -3.752398 4 C s 155 -3.378030 6 N s
Vector 123 Occ=0.000000D+00 E= 1.580828D+00
MO Center= -1.1D-01, -2.5D-01, -7.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.954842 4 C s 10 11.717858 1 C s
68 -10.835811 3 N s 72 -9.161828 3 N s
99 -7.914012 4 C py 69 -6.560370 3 N px
14 5.199204 1 C s 155 -4.958455 6 N s
156 4.500568 6 N px 126 3.722405 5 O s
Vector 124 Occ=0.000000D+00 E= 1.585308D+00
MO Center= 2.6D-01, -3.0D-01, 4.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.570773 4 C s 68 -5.337081 3 N s
99 -5.159386 4 C py 155 -4.314244 6 N s
156 3.643867 6 N px 69 -3.570925 3 N px
72 -3.485934 3 N s 10 2.581707 1 C s
126 2.350615 5 O s 225 -2.024169 10 H s
Vector 125 Occ=0.000000D+00 E= 1.604922D+00
MO Center= 1.2D-01, 4.0D-01, -4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.982127 4 C s 99 -7.441331 4 C py
156 6.899524 6 N px 155 -6.864834 6 N s
126 6.038022 5 O s 188 5.284245 7 N s
159 -5.051759 6 N s 10 -4.938760 1 C s
160 4.842214 6 N px 225 -4.653432 10 H s
Vector 126 Occ=0.000000D+00 E= 1.644906D+00
MO Center= 6.2D-02, 5.0D-03, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.080287 3 N s 155 -5.978790 6 N s
184 -5.808381 7 N s 69 5.058687 3 N px
11 3.910625 1 C px 126 -3.743277 5 O s
156 3.591187 6 N px 188 -3.140239 7 N s
215 3.149211 9 H s 101 -3.084736 4 C s
Vector 127 Occ=0.000000D+00 E= 1.719697D+00
MO Center= 6.1D-01, 1.1D-01, 9.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.550219 7 N dyz 99 1.482768 4 C py
173 1.488227 6 N dyz 68 1.453994 3 N s
97 -1.440031 4 C s 155 1.432975 6 N s
184 -1.425118 7 N s 126 -1.375566 5 O s
171 1.353747 6 N dxz 187 1.277317 7 N pz
Vector 128 Occ=0.000000D+00 E= 1.745206D+00
MO Center= -1.5D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.107479 3 N s 12 -6.382176 1 C py
69 5.448989 3 N px 10 -4.149840 1 C s
39 -4.134383 2 O s 184 4.044703 7 N s
72 3.520196 3 N s 156 -3.318172 6 N px
155 3.064046 6 N s 215 2.837244 9 H s
Vector 129 Occ=0.000000D+00 E= 1.827989D+00
MO Center= 1.7D-01, 2.7D-01, 2.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.425293 3 N s 97 -8.006179 4 C s
10 -5.175654 1 C s 159 4.498331 6 N s
70 -3.264170 3 N py 155 3.078463 6 N s
98 -3.039285 4 C px 184 3.008774 7 N s
69 2.595023 3 N px 188 -2.592887 7 N s
Vector 130 Occ=0.000000D+00 E= 1.849513D+00
MO Center= -5.1D-01, -2.5D-01, -1.6D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.298578 4 C s 155 -1.240284 6 N s
113 -1.197996 4 C dxz 55 1.167892 2 O dxz
142 1.075780 5 O dxz 184 1.080532 7 N s
68 -0.829142 3 N s 26 -0.771645 1 C dxz
57 -0.724551 2 O dyz 71 -0.675820 3 N pz
Vector 131 Occ=0.000000D+00 E= 1.883833D+00
MO Center= 7.4D-03, 3.8D-02, 2.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.330842 7 N s 10 -9.489707 1 C s
68 6.189696 3 N s 14 -5.867062 1 C s
69 5.136693 3 N px 101 4.988206 4 C s
11 -4.917104 1 C px 12 -3.996128 1 C py
185 -4.000118 7 N px 72 3.904348 3 N s
Vector 132 Occ=0.000000D+00 E= 1.935999D+00
MO Center= 3.2D-01, -4.9D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.207555 7 N s 155 -8.444304 6 N s
186 5.902788 7 N py 157 5.194466 6 N py
97 4.554214 4 C s 99 -4.436299 4 C py
10 -4.363284 1 C s 68 -4.359763 3 N s
180 -3.624720 7 N s 14 3.429032 1 C s
Vector 133 Occ=0.000000D+00 E= 1.956833D+00
MO Center= -1.3D-01, 1.2D-01, 2.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.221613 3 N s 155 4.429597 6 N s
184 3.002735 7 N s 87 -2.804778 3 N dzz
12 -2.763505 1 C py 72 -2.636190 3 N s
97 -2.267298 4 C s 215 -2.263325 9 H s
64 -2.197014 3 N s 27 -2.037550 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.011676D+00
MO Center= 2.2D-01, -1.7D-02, 4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.305665 7 N s 155 10.819577 6 N s
11 5.536716 1 C px 185 4.662114 7 N px
68 3.658232 3 N s 98 -3.069863 4 C px
156 -2.975719 6 N px 97 -2.302827 4 C s
10 2.236737 1 C s 24 2.153431 1 C dxx
Vector 135 Occ=0.000000D+00 E= 2.022119D+00
MO Center= -1.4D-01, -1.1D-01, 1.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.363151 6 N s 68 2.687339 3 N s
188 -2.442210 7 N s 155 -2.151530 6 N s
113 1.472808 4 C dxz 26 -1.418060 1 C dxz
186 1.386496 7 N py 86 1.326521 3 N dyz
72 -1.305564 3 N s 157 1.247590 6 N py
Vector 136 Occ=0.000000D+00 E= 2.031284D+00
MO Center= 4.0D-01, 1.6D-01, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.036184 6 N s 159 -13.231339 6 N s
188 7.776182 7 N s 68 -6.610134 3 N s
101 5.701755 4 C s 72 4.653644 3 N s
14 -4.193403 1 C s 184 -3.948045 7 N s
225 -3.963583 10 H s 161 3.657554 6 N py
Vector 137 Occ=0.000000D+00 E= 2.050003D+00
MO Center= -5.1D-01, -1.0D+00, 2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.399913 6 N s 159 -2.963203 6 N s
28 2.277086 1 C dyz 57 1.688730 2 O dyz
184 1.615576 7 N s 188 1.614977 7 N s
160 1.434794 6 N px 73 1.403948 3 N px
26 1.373694 1 C dxz 84 -1.331067 3 N dxz
Vector 138 Occ=0.000000D+00 E= 2.112352D+00
MO Center= 1.6D-01, -4.0D-01, 7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.857520 3 N s 10 -4.879425 1 C s
99 3.638059 4 C py 157 -3.272176 6 N py
186 -2.941938 7 N py 159 -2.823645 6 N s
184 2.787328 7 N s 201 -2.688157 7 N dyy
185 -2.632669 7 N px 155 2.533432 6 N s
Vector 139 Occ=0.000000D+00 E= 2.145711D+00
MO Center= -2.3D-02, 2.4D-02, 2.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.679230 9 H s 72 5.709049 3 N s
39 -5.450985 2 O s 159 5.478123 6 N s
188 -5.305319 7 N s 225 4.627862 10 H s
114 4.494515 4 C dyy 126 -3.785611 5 O s
82 -3.761839 3 N dxx 184 3.652606 7 N s
Vector 140 Occ=0.000000D+00 E= 2.174671D+00
MO Center= -2.0D-01, -4.8D-01, 1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.579117 2 O s 184 5.549833 7 N s
114 4.466621 4 C dyy 205 -4.434246 8 H s
225 3.485513 10 H s 68 3.298986 3 N s
40 3.167255 2 O px 27 -2.996338 1 C dyy
25 -2.734332 1 C dxy 126 -2.706986 5 O s
Vector 141 Occ=0.000000D+00 E= 2.209389D+00
MO Center= 2.2D-01, -7.5D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.701320 7 N s 188 -8.218221 7 N s
155 -6.466064 6 N s 159 4.285089 6 N s
25 3.978597 1 C dxy 68 -3.910449 3 N s
180 -3.645582 7 N s 14 3.505880 1 C s
203 -3.005293 7 N dzz 198 -2.909916 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.228321D+00
MO Center= -1.6D-01, 1.5D+00, -7.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 3.006469 4 C dyz 144 2.036503 5 O dyz
155 1.733195 6 N s 184 -1.643596 7 N s
129 -1.298150 5 O pz 159 -1.205887 6 N s
12 0.961242 1 C py 225 -0.960810 10 H s
171 -0.900874 6 N dxz 101 0.747959 4 C s
Vector 143 Occ=0.000000D+00 E= 2.243985D+00
MO Center= 3.4D-01, -1.6D-01, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.624884 7 N s 184 -5.165276 7 N s
215 3.167336 9 H s 14 -3.074878 1 C s
130 -2.616826 5 O s 12 -2.542291 1 C py
43 -2.524537 2 O s 225 2.448823 10 H s
159 -2.344308 6 N s 99 2.193858 4 C py
Vector 144 Occ=0.000000D+00 E= 2.380996D+00
MO Center= 1.1D-01, 4.8D-01, -3.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.198650 6 N s 225 -4.819024 10 H s
215 4.489908 9 H s 188 -4.424276 7 N s
72 -4.167831 3 N s 155 -4.143694 6 N s
112 3.785439 4 C dxy 169 3.784437 6 N dxx
82 -3.602082 3 N dxx 151 3.302042 6 N s
Vector 145 Occ=0.000000D+00 E= 2.396367D+00
MO Center= -4.1D-01, -9.9D-01, 4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.611802 8 H s 159 5.302465 6 N s
155 -5.092051 6 N s 39 -4.882573 2 O s
188 -4.025743 7 N s 215 -3.227960 9 H s
68 -3.178457 3 N s 70 2.858323 3 N py
69 -2.661166 3 N px 10 2.548153 1 C s
Vector 146 Occ=0.000000D+00 E= 2.543435D+00
MO Center= -2.4D-01, -1.0D+00, 9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.634056 2 O s 12 4.045252 1 C py
225 -3.815082 10 H s 41 3.417345 2 O py
156 2.653318 6 N px 11 2.565929 1 C px
27 -2.487175 1 C dyy 157 2.486442 6 N py
6 -2.440507 1 C s 40 2.368582 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596957D+00
MO Center= -4.2D-01, -1.2D+00, 7.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.151992 2 O s 25 -4.131773 1 C dxy
12 3.073808 1 C py 184 2.208015 7 N s
14 2.178159 1 C s 205 -2.187233 8 H s
41 2.067441 2 O py 24 -1.975614 1 C dxx
68 -1.809299 3 N s 6 -1.702019 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668140D+00
MO Center= 4.3D-02, 1.3D+00, -7.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.122065 4 C dxy 159 -3.743881 6 N s
188 2.990089 7 N s 25 2.948568 1 C dxy
126 2.661214 5 O s 14 -2.311515 1 C s
101 2.260080 4 C s 155 2.267777 6 N s
39 -2.011127 2 O s 172 -1.862639 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714842D+00
MO Center= -2.5D-01, 1.9D+00, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.055596 5 O s 99 -7.447402 4 C py
128 -6.237063 5 O py 39 -6.082592 2 O s
184 4.995058 7 N s 93 -4.637912 4 C s
12 -4.565761 1 C py 155 -4.514482 6 N s
114 -4.131049 4 C dyy 97 -3.419211 4 C s
Vector 150 Occ=0.000000D+00 E= 2.807464D+00
MO Center= -6.3D-01, -1.8D+00, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.552999 4 C s 68 -4.535909 3 N s
14 -4.382098 1 C s 16 -4.201947 1 C py
39 3.486133 2 O s 43 -3.463163 2 O s
188 2.903413 7 N s 10 2.840215 1 C s
72 2.477581 3 N s 159 -2.393877 6 N s
Vector 151 Occ=0.000000D+00 E= 2.888755D+00
MO Center= -2.6D-01, -6.4D-01, 5.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.717612 1 C pz 5 -1.208443 1 C pz
73 -0.874810 3 N px 160 -0.872634 6 N px
226 0.713518 10 H s 10 0.685977 1 C s
216 -0.688228 9 H s 96 0.680189 4 C pz
13 -0.665061 1 C pz 69 -0.574627 3 N px
Vector 152 Occ=0.000000D+00 E= 2.912580D+00
MO Center= -1.7D-01, 8.3D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.738951 4 C pz 92 -1.185108 4 C pz
100 -0.823685 4 C pz 9 -0.712721 1 C pz
160 -0.633463 6 N px 144 0.615056 5 O dyz
73 -0.518558 3 N px 5 0.480999 1 C pz
226 0.471546 10 H s 115 0.430377 4 C dyz
Vector 153 Occ=0.000000D+00 E= 3.072466D+00
MO Center= -1.2D-02, 5.2D-01, -2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.728006 7 N s 69 4.682049 3 N px
215 4.609488 9 H s 225 -4.501337 10 H s
159 -4.007398 6 N s 156 3.856826 6 N px
188 2.563753 7 N s 11 -2.326445 1 C px
72 2.335211 3 N s 14 -2.160294 1 C s
Vector 154 Occ=0.000000D+00 E= 3.196564D+00
MO Center= -5.7D-01, 5.8D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.380933 5 O s 39 5.247257 2 O s
43 -3.259023 2 O s 143 -2.179459 5 O dyy
99 -2.155379 4 C py 140 -2.048778 5 O dxx
145 -2.033123 5 O dzz 130 -1.863053 5 O s
184 -1.773720 7 N s 155 -1.739997 6 N s
Vector 155 Occ=0.000000D+00 E= 3.228304D+00
MO Center= -5.3D-01, -1.4D-01, -3.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.579224 5 O s 39 -6.457452 2 O s
12 -3.189046 1 C py 159 2.602772 6 N s
69 2.171654 3 N px 114 -2.149433 4 C dyy
188 -2.133770 7 N s 72 2.043958 3 N s
53 1.887715 2 O dxx 93 -1.870455 4 C s
Vector 156 Occ=0.000000D+00 E= 3.247229D+00
MO Center= -2.4D-01, 1.4D-02, 7.1D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.215806 5 O s 39 -2.598086 2 O s
99 -2.512011 4 C py 69 -2.194686 3 N px
72 -2.165777 3 N s 155 -2.026673 6 N s
184 1.885870 7 N s 68 -1.737759 3 N s
114 1.592761 4 C dyy 14 1.560328 1 C s
Vector 157 Occ=0.000000D+00 E= 3.275478D+00
MO Center= -1.5D-01, 1.8D-01, -1.2D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.568798 7 N s 126 5.476479 5 O s
39 -4.940850 2 O s 99 -4.812510 4 C py
155 -4.207342 6 N s 72 -3.527403 3 N s
68 -3.225162 3 N s 69 -3.151301 3 N px
157 2.794929 6 N py 156 2.773917 6 N px
Vector 158 Occ=0.000000D+00 E= 3.285736D+00
MO Center= -2.4D-01, 8.4D-02, -2.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.407255 3 N px 22 -1.278879 1 C dyz
215 1.267606 9 H s 107 -0.999643 4 C dxz
28 0.884792 1 C dyz 225 -0.705402 10 H s
126 0.700800 5 O s 156 0.661965 6 N px
184 0.638227 7 N s 72 0.628779 3 N s
Vector 159 Occ=0.000000D+00 E= 3.334706D+00
MO Center= -1.9D-01, 4.3D-01, -3.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.225421 7 N s 39 -1.960016 2 O s
155 -1.708691 6 N s 11 -1.478193 1 C px
99 -1.440646 4 C py 126 1.342486 5 O s
107 1.331722 4 C dxz 157 1.246064 6 N py
113 -1.154060 4 C dxz 68 -1.115450 3 N s
Vector 160 Occ=0.000000D+00 E= 3.400535D+00
MO Center= -2.8D-01, 4.5D-01, -5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.367751 4 C s 68 -3.846503 3 N s
155 -3.240985 6 N s 99 -3.150282 4 C py
184 2.960562 7 N s 10 -2.308914 1 C s
11 -1.992961 1 C px 159 -1.537016 6 N s
130 1.490958 5 O s 95 1.447224 4 C py
Vector 161 Occ=0.000000D+00 E= 3.442018D+00
MO Center= -1.7D-01, 5.0D-01, -3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.503720 4 C dyz 115 -1.307475 4 C dyz
184 1.030910 7 N s 10 -0.991875 1 C s
22 0.945890 1 C dyz 28 -0.948318 1 C dyz
126 0.804433 5 O s 26 -0.800345 1 C dxz
99 -0.679672 4 C py 20 0.594926 1 C dxz
Vector 162 Occ=0.000000D+00 E= 3.446285D+00
MO Center= -1.2D-01, -1.0D-01, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.523837 7 N s 10 4.136449 1 C s
126 -3.527921 5 O s 155 3.096667 6 N s
159 -2.021385 6 N s 11 1.953990 1 C px
39 1.922483 2 O s 99 1.821137 4 C py
101 1.692472 4 C s 12 1.604500 1 C py
Vector 163 Occ=0.000000D+00 E= 3.464759D+00
MO Center= -2.6D-01, 2.5D-01, -3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.610493 6 N s 97 -3.222238 4 C s
156 -2.488455 6 N px 10 -2.024408 1 C s
98 -1.693033 4 C px 112 1.689489 4 C dxy
225 1.666388 10 H s 39 -1.559205 2 O s
25 1.466418 1 C dxy 99 1.409069 4 C py
Vector 164 Occ=0.000000D+00 E= 3.531025D+00
MO Center= -2.3D-01, 4.6D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.909295 3 N s 97 -2.787389 4 C s
112 -2.545713 4 C dxy 69 2.388673 3 N px
94 2.099373 4 C px 99 2.101892 4 C py
98 2.065109 4 C px 70 1.761235 3 N py
27 -1.619752 1 C dyy 72 1.495012 3 N s
Vector 165 Occ=0.000000D+00 E= 3.571391D+00
MO Center= 1.1D-02, 1.8D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.900896 3 N s 155 3.804000 6 N s
69 3.231143 3 N px 10 -3.075120 1 C s
215 2.846219 9 H s 126 -2.639972 5 O s
68 2.622963 3 N s 99 2.270693 4 C py
112 -2.107593 4 C dxy 225 -1.969945 10 H s
Vector 166 Occ=0.000000D+00 E= 3.617352D+00
MO Center= -1.5D-01, -3.2D-01, 3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.252627 1 C s 97 -3.321852 4 C s
70 2.896855 3 N py 99 2.150565 4 C py
215 1.973650 9 H s 184 1.622429 7 N s
7 -1.604786 1 C px 12 1.500197 1 C py
69 1.502491 3 N px 29 -1.321133 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.665650D+00
MO Center= 7.7D-02, -1.8D-01, 6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.287823 2 O s 184 -5.199819 7 N s
159 4.289790 6 N s 126 -3.793591 5 O s
188 -3.656320 7 N s 10 3.493195 1 C s
155 3.462084 6 N s 25 -3.337491 1 C dxy
12 3.273756 1 C py 185 2.406015 7 N px
Vector 168 Occ=0.000000D+00 E= 3.675983D+00
MO Center= 9.1D-02, 1.1D-01, 2.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.232525 1 C s 184 -3.343413 7 N s
188 -2.725804 7 N s 159 2.621445 6 N s
39 2.349843 2 O s 126 -2.168990 5 O s
155 2.138471 6 N s 12 1.893233 1 C py
99 1.436744 4 C py 185 1.429024 7 N px
Vector 169 Occ=0.000000D+00 E= 3.698658D+00
MO Center= -3.2D-01, 2.3D-02, -3.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.227484 2 O s 10 -2.736923 1 C s
126 2.122731 5 O s 8 2.005190 1 C py
25 -1.701380 1 C dxy 95 -1.653493 4 C py
215 1.622097 9 H s 68 -1.585440 3 N s
97 -1.443594 4 C s 85 -1.323962 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.756865D+00
MO Center= -2.9D-01, -2.6D+00, 2.6D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.197938 8 H pz 213 -0.705650 8 H pz
26 0.550942 1 C dxz 69 -0.360265 3 N px
215 -0.342374 9 H s 25 0.319101 1 C dxy
46 0.316045 2 O pz 17 -0.304510 1 C pz
191 0.298268 7 N pz 57 0.294287 2 O dyz
Vector 171 Occ=0.000000D+00 E= 3.790896D+00
MO Center= -1.7D-01, 3.6D-01, -2.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -2.035971 6 N s 97 1.968542 4 C s
99 -1.438075 4 C py 159 -1.410388 6 N s
156 1.323904 6 N px 126 1.314433 5 O s
184 1.208482 7 N s 25 1.058010 1 C dxy
68 -0.915448 3 N s 39 -0.813487 2 O s
Vector 172 Occ=0.000000D+00 E= 3.834764D+00
MO Center= -2.9D-01, 3.1D-02, -1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.603072 3 N s 99 4.567398 4 C py
97 -4.485285 4 C s 69 4.062342 3 N px
126 -4.022190 5 O s 155 3.994134 6 N s
10 -3.596927 1 C s 72 3.373161 3 N s
156 -2.360612 6 N px 12 -2.271340 1 C py
Vector 173 Occ=0.000000D+00 E= 3.927086D+00
MO Center= 3.3D-01, 3.7D-01, 2.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.523847 7 N s 97 2.849990 4 C s
39 -2.824387 2 O s 12 -2.255601 1 C py
10 -2.222826 1 C s 188 2.032037 7 N s
111 -1.820870 4 C dxx 93 -1.652271 4 C s
112 -1.648780 4 C dxy 226 -1.633570 10 H s
Vector 174 Occ=0.000000D+00 E= 3.963261D+00
MO Center= 1.0D+00, -1.7D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.234666 4 C s 99 -1.678479 4 C py
155 -1.526803 6 N s 126 1.267305 5 O s
156 1.212520 6 N px 68 -1.107688 3 N s
183 -1.107051 7 N pz 72 -1.044147 3 N s
157 1.014641 6 N py 69 -0.995258 3 N px
Vector 175 Occ=0.000000D+00 E= 4.035509D+00
MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.449082 3 N s 184 -3.121483 7 N s
155 2.824595 6 N s 99 2.159383 4 C py
11 2.018575 1 C px 70 -1.956471 3 N py
12 -1.925319 1 C py 188 -1.807620 7 N s
69 1.680366 3 N px 97 -1.480740 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052086D+00
MO Center= -4.3D-01, 1.5D-01, -2.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.747012 3 N s 25 1.623580 1 C dxy
39 -1.533428 2 O s 216 1.422710 9 H s
73 1.354951 3 N px 69 1.191264 3 N px
12 -1.163877 1 C py 71 1.114155 3 N pz
226 -0.967853 10 H s 97 -0.902337 4 C s
Vector 177 Occ=0.000000D+00 E= 4.071720D+00
MO Center= -3.9D-01, -1.6D-01, -1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.372879 1 C dxy 10 2.005904 1 C s
68 -1.859270 3 N s 97 1.684069 4 C s
155 -1.495917 6 N s 39 -1.387116 2 O s
226 -1.340974 10 H s 99 -1.301115 4 C py
72 -1.254186 3 N s 156 1.250790 6 N px
Vector 178 Occ=0.000000D+00 E= 4.099717D+00
MO Center= 8.0D-01, 1.6D-01, 1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.559177 3 N s 155 1.504616 6 N s
12 -1.362517 1 C py 156 -1.367701 6 N px
98 -1.317893 4 C px 158 -1.256889 6 N pz
99 1.250472 4 C py 39 -1.243724 2 O s
126 -1.126385 5 O s 154 1.072449 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.126816D+00
MO Center= 2.7D-01, 1.4D-01, 3.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.255476 7 N s 157 2.676985 6 N py
39 -2.157207 2 O s 12 -1.921623 1 C py
98 -1.842427 4 C px 70 -1.464352 3 N py
186 1.386665 7 N py 25 1.302190 1 C dxy
82 -1.224931 3 N dxx 188 1.200664 7 N s
Vector 180 Occ=0.000000D+00 E= 4.173583D+00
MO Center= -4.5D-01, -9.3D-01, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.867008 3 N s 99 3.867134 4 C py
184 -3.474204 7 N s 155 3.407519 6 N s
159 3.265486 6 N s 126 -3.159525 5 O s
97 -2.962132 4 C s 188 -2.573925 7 N s
72 2.122516 3 N s 11 1.866113 1 C px
Vector 181 Occ=0.000000D+00 E= 4.220657D+00
MO Center= 4.4D-01, 1.6D-01, 7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.818129 6 N s 68 3.287237 3 N s
184 2.123701 7 N s 93 -2.077257 4 C s
114 -2.013816 4 C dyy 111 -1.923028 4 C dxx
69 1.887539 3 N px 156 -1.891568 6 N px
101 1.875144 4 C s 159 -1.822067 6 N s
Vector 182 Occ=0.000000D+00 E= 4.314155D+00
MO Center= 2.6D-02, -4.1D-01, 7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.228075 3 N s 97 -3.734921 4 C s
69 2.838832 3 N px 70 -2.459191 3 N py
11 2.412552 1 C px 155 2.358834 6 N s
39 2.282701 2 O s 10 -2.109736 1 C s
72 1.989472 3 N s 98 -1.878398 4 C px
Vector 183 Occ=0.000000D+00 E= 4.323521D+00
MO Center= -4.3D-01, 1.5D-01, -3.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.555596 4 C s 68 -3.935113 3 N s
114 3.131291 4 C dyy 156 3.038010 6 N px
69 -2.902737 3 N px 99 -2.674278 4 C py
155 -2.660507 6 N s 184 -2.138688 7 N s
11 1.911487 1 C px 39 1.697509 2 O s
Vector 184 Occ=0.000000D+00 E= 4.868806D+00
MO Center= 1.1D-01, -5.1D-02, 4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.305125 3 N dyz 167 0.908969 6 N dyz
86 -0.896659 3 N dyz 184 -0.890326 7 N s
196 0.822720 7 N dyz 173 -0.783144 6 N dyz
194 0.723178 7 N dxz 202 -0.690909 7 N dyz
11 0.593522 1 C px 200 -0.563337 7 N dxz
Vector 185 Occ=0.000000D+00 E= 4.906145D+00
MO Center= 1.0D+00, 1.3D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.169608 6 N dxz 167 -1.010160 6 N dyz
194 1.014054 7 N dxz 184 -0.978823 7 N s
171 -0.878844 6 N dxz 155 -0.779353 6 N s
200 -0.742759 7 N dxz 173 0.690478 6 N dyz
69 -0.611223 3 N px 98 0.569555 4 C px
Vector 186 Occ=0.000000D+00 E= 4.914354D+00
MO Center= 6.3D-01, -5.7D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.609369 7 N s 6 -3.134491 1 C s
24 -2.535254 1 C dxx 27 -2.024847 1 C dyy
185 -1.954239 7 N px 181 -1.878664 7 N px
68 -1.859605 3 N s 7 -1.666913 1 C px
198 1.667063 7 N dxx 10 1.566054 1 C s
Vector 187 Occ=0.000000D+00 E= 4.950988D+00
MO Center= 6.3D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.577525 7 N dyz 202 -1.215421 7 N dyz
10 -0.891029 1 C s 194 -0.782609 7 N dxz
80 -0.645558 3 N dyz 86 0.638912 3 N dyz
200 0.539003 7 N dxz 28 0.532672 1 C dyz
68 0.492338 3 N s 187 -0.465697 7 N pz
Vector 188 Occ=0.000000D+00 E= 4.974209D+00
MO Center= 1.3D-01, 1.0D-01, 3.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.137085 4 C s 10 2.913265 1 C s
155 2.578578 6 N s 184 -2.298739 7 N s
93 1.513015 4 C s 66 -1.324517 3 N py
95 -1.220997 4 C py 157 -1.169240 6 N py
83 -1.158056 3 N dxy 6 -1.138277 1 C s
Vector 189 Occ=0.000000D+00 E= 5.001718D+00
MO Center= 1.7D-01, 2.9D-01, 3.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.608113 1 C s 97 -1.194137 4 C s
167 1.155328 6 N dyz 80 -0.986010 3 N dyz
173 -0.956637 6 N dyz 86 0.810555 3 N dyz
155 0.710076 6 N s 84 0.697124 3 N dxz
78 -0.687236 3 N dxz 184 -0.683854 7 N s
Vector 190 Occ=0.000000D+00 E= 5.031962D+00
MO Center= -7.3D-01, -7.3D-02, -8.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.531940 3 N dxz 84 -1.412593 3 N dxz
184 -1.162256 7 N s 68 -1.148540 3 N s
10 1.113960 1 C s 69 -0.932998 3 N px
80 -0.691705 3 N dyz 86 0.610010 3 N dyz
215 -0.565823 9 H s 28 0.545087 1 C dyz
Vector 191 Occ=0.000000D+00 E= 5.072450D+00
MO Center= 6.0D-01, 2.8D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.365489 6 N dxz 171 -1.276517 6 N dxz
68 -1.228431 3 N s 10 1.219652 1 C s
200 1.001233 7 N dxz 194 -0.988004 7 N dxz
184 -0.967247 7 N s 26 0.671345 1 C dxz
155 -0.642786 6 N s 97 0.627045 4 C s
Vector 192 Occ=0.000000D+00 E= 5.091121D+00
MO Center= 1.5D-01, 3.3D-01, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.131860 3 N s 184 3.704849 7 N s
97 -2.546016 4 C s 188 -2.426836 7 N s
157 2.270453 6 N py 159 2.242917 6 N s
10 -2.182345 1 C s 186 1.862184 7 N py
126 1.533132 5 O s 155 -1.515087 6 N s
Vector 193 Occ=0.000000D+00 E= 5.109132D+00
MO Center= -7.0D-01, -1.3D+00, 5.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.275006 2 O pz 155 -1.056407 6 N s
34 -1.034375 2 O pz 10 0.845189 1 C s
42 -0.821560 2 O pz 84 -0.708814 3 N dxz
78 0.694873 3 N dxz 188 -0.681662 7 N s
184 -0.654357 7 N s 25 0.561729 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.122128D+00
MO Center= -1.7D-01, 1.9D-01, -2.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.600301 7 N s 10 2.497868 1 C s
155 -1.753714 6 N s 215 1.681229 9 H s
65 1.186894 3 N px 82 -1.065782 3 N dxx
25 0.975303 1 C dxy 97 0.955543 4 C s
69 0.887697 3 N px 6 -0.869003 1 C s
Vector 195 Occ=0.000000D+00 E= 5.154589D+00
MO Center= 6.5D-01, 1.2D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.504932 3 N s 170 2.197814 6 N dxy
157 -1.967819 6 N py 155 -1.910401 6 N s
101 -1.751565 4 C s 126 -1.760022 5 O s
14 1.664289 1 C s 39 1.554119 2 O s
98 1.519130 4 C px 93 1.402005 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206165D+00
MO Center= -2.7D-01, 2.1D+00, -2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.449775 5 O pz 121 -1.171816 5 O pz
129 -0.860309 5 O pz 184 -0.857476 7 N s
68 -0.729737 3 N s 133 0.497632 5 O pz
104 -0.470032 4 C pz 171 0.463031 6 N dxz
155 0.440762 6 N s 84 -0.405199 3 N dxz
Vector 197 Occ=0.000000D+00 E= 5.227946D+00
MO Center= 1.4D-01, 1.1D-01, 3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.564383 7 N s 68 2.044617 3 N s
126 1.957746 5 O s 12 -1.863145 1 C py
170 -1.842494 6 N dxy 185 -1.752236 7 N px
83 -1.615095 3 N dxy 199 -1.486142 7 N dxy
99 -1.383865 4 C py 6 -1.346265 1 C s
Vector 198 Occ=0.000000D+00 E= 5.276312D+00
MO Center= 7.0D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.806417 6 N s 184 -5.738886 7 N s
186 -2.361643 7 N py 39 1.953617 2 O s
12 1.920936 1 C py 159 -1.764625 6 N s
11 1.730092 1 C px 199 1.600761 7 N dxy
193 -1.321532 7 N dxy 97 -1.224401 4 C s
Vector 199 Occ=0.000000D+00 E= 5.296817D+00
MO Center= -4.5D-01, -3.8D-02, -4.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.720911 6 N s 188 -3.492493 7 N s
101 -3.314451 4 C s 155 -3.167363 6 N s
68 -3.151296 3 N s 83 -2.912795 3 N dxy
14 2.848652 1 C s 99 -2.147271 4 C py
93 2.002865 4 C s 186 1.645808 7 N py
Vector 200 Occ=0.000000D+00 E= 5.327547D+00
MO Center= 5.7D-01, 2.0D-01, 9.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.406050 6 N s 184 -2.234918 7 N s
99 1.873683 4 C py 126 -1.434970 5 O s
156 -1.247159 6 N px 130 -1.016711 5 O s
98 -1.002992 4 C px 186 -0.979802 7 N py
170 -0.956282 6 N dxy 112 0.944084 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.392920D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.117705 7 N s 10 1.953916 1 C s
159 1.582302 6 N s 14 1.356668 1 C s
216 -1.186528 9 H s 6 -1.110188 1 C s
85 1.107728 3 N dyy 101 -1.092326 4 C s
123 -1.076272 5 O px 24 -1.070561 1 C dxx
Vector 202 Occ=0.000000D+00 E= 5.592502D+00
MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.575424 7 N s 155 -3.805534 6 N s
159 2.953726 6 N s 188 -2.661534 7 N s
25 2.644902 1 C dxy 180 -1.908090 7 N s
97 -1.766438 4 C s 101 -1.712681 4 C s
225 1.687782 10 H s 203 -1.471054 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.751113D+00
MO Center= 2.1D-02, 3.2D-01, -5.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.743268 7 N s 159 -2.614792 6 N s
72 2.439692 3 N s 215 2.444896 9 H s
112 -2.347836 4 C dxy 65 1.756582 3 N px
225 -1.742968 10 H s 152 1.728675 6 N px
69 1.479263 3 N px 68 -1.420350 3 N s
Vector 204 Occ=0.000000D+00 E= 5.792952D+00
MO Center= 2.8D-01, 2.2D-01, 4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.962542 4 C s 114 -1.640982 4 C dyy
126 1.433225 5 O s 156 1.411015 6 N px
99 -1.372706 4 C py 159 -1.180003 6 N s
82 1.144269 3 N dxx 12 1.117421 1 C py
170 1.108426 6 N dxy 226 -1.106813 10 H s
Vector 205 Occ=0.000000D+00 E= 5.798388D+00
MO Center= -3.8D-01, -9.9D-01, 6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.105348 7 N s 112 -2.037919 4 C dxy
68 1.959093 3 N s 69 1.663930 3 N px
10 -1.568554 1 C s 12 -1.550683 1 C py
25 -1.446891 1 C dxy 36 1.432759 2 O px
72 1.412684 3 N s 159 -1.370223 6 N s
Vector 206 Occ=0.000000D+00 E= 5.961869D+00
MO Center= -1.4D-01, -5.7D-01, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.586850 6 N s 27 -2.134931 1 C dyy
68 1.731344 3 N s 7 1.617175 1 C px
112 1.452014 4 C dxy 11 1.414306 1 C px
114 -1.411096 4 C dyy 184 -1.405225 7 N s
72 1.330519 3 N s 170 1.324281 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.992519D+00
MO Center= -7.4D-02, 3.3D-01, -1.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.729813 3 N s 215 -3.236725 9 H s
225 2.831182 10 H s 155 -2.431368 6 N s
82 2.126632 3 N dxx 170 -1.719584 6 N dxy
159 1.577142 6 N s 156 -1.527563 6 N px
221 -1.484506 9 H px 72 -1.403554 3 N s
Vector 208 Occ=0.000000D+00 E= 6.283454D+00
MO Center= -5.9D-01, -1.4D+00, 8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.517755 1 C dxy 37 -1.999045 2 O py
8 -1.574575 1 C py 27 1.430318 1 C dyy
54 -1.350240 2 O dxy 93 1.241695 4 C s
7 -1.235235 1 C px 155 -1.204828 6 N s
101 -1.177855 4 C s 33 1.132405 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614956D+00
MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.521577 4 C dyy 95 2.878124 4 C py
124 2.383971 5 O py 93 2.088850 4 C s
25 -1.771539 1 C dxy 143 -1.704684 5 O dyy
155 -1.673421 6 N s 126 -1.639621 5 O s
112 -1.536282 4 C dxy 128 1.486785 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841874D+00
MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.693591 5 O dxz 142 -0.881349 5 O dxz
49 0.611597 2 O dxz 113 0.428938 4 C dxz
138 0.399532 5 O dyz 51 -0.377296 2 O dyz
55 -0.360863 2 O dxz 134 -0.258165 5 O dxx
57 0.226066 2 O dyz 139 0.226146 5 O dzz
Vector 211 Occ=0.000000D+00 E= 6.863990D+00
MO Center= -8.3D-01, -1.5D+00, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.588934 2 O dxz 55 -0.960695 2 O dxz
136 -0.730117 5 O dxz 51 -0.601909 2 O dyz
142 0.391104 5 O dxz 57 0.376241 2 O dyz
52 0.345431 2 O dzz 26 0.324579 1 C dxz
48 0.283916 2 O dxy 28 -0.280833 1 C dyz
Vector 212 Occ=0.000000D+00 E= 6.910390D+00
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 5.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.420069 4 C dyy 126 -1.002943 5 O s
134 -0.924610 5 O dxx 95 0.887414 4 C py
112 -0.871812 4 C dxy 139 0.867591 5 O dzz
93 0.680682 4 C s 99 0.678718 4 C py
124 0.658507 5 O py 159 0.654477 6 N s
Vector 213 Occ=0.000000D+00 E= 6.931320D+00
MO Center= -9.1D-01, -2.1D+00, 8.8D-02, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.790318 2 O dyz 57 -1.210034 2 O dyz
49 0.784673 2 O dxz 28 -0.627178 1 C dyz
55 -0.518519 2 O dxz 26 -0.445031 1 C dxz
42 -0.345452 2 O pz 215 0.289900 9 H s
84 0.238598 3 N dxz 48 -0.224514 2 O dxy
Vector 214 Occ=0.000000D+00 E= 7.087821D+00
MO Center= -3.4D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.919089 5 O dyz 144 -1.426425 5 O dyz
115 -1.026854 4 C dyz 129 0.531260 5 O pz
135 -0.335977 5 O dxy 136 -0.334483 5 O dxz
171 0.268300 6 N dxz 141 0.254960 5 O dxy
142 0.250375 5 O dxz 84 -0.235206 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.181601D+00
MO Center= -9.0D-01, -2.0D+00, 8.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.541858 2 O s 40 1.884532 2 O px
27 -1.650510 1 C dyy 205 -1.597061 8 H s
184 1.426205 7 N s 47 -1.054055 2 O dxx
25 1.035886 1 C dxy 6 -1.019565 1 C s
159 -0.960934 6 N s 58 -0.933191 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.294152D+00
MO Center= -6.9D-01, -4.3D-01, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.122658 2 O s 126 3.104536 5 O s
41 1.475755 2 O py 159 -1.465080 6 N s
128 -1.441337 5 O py 24 -1.356654 1 C dxx
114 -1.284640 4 C dyy 111 -1.265428 4 C dxx
6 -1.155244 1 C s 25 -1.125851 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308480D+00
MO Center= -3.3D-01, 2.4D+00, -2.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.646374 4 C dxy 135 -1.800592 5 O dxy
141 1.715597 5 O dxy 127 -0.993717 5 O px
184 -0.897025 7 N s 151 0.678790 6 N s
159 0.645427 6 N s 111 -0.641089 4 C dxx
64 -0.588813 3 N s 169 0.571057 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.360095D+00
MO Center= -6.0D-01, 2.2D-01, -7.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.946707 5 O s 39 5.457286 2 O s
99 2.769217 4 C py 114 2.664967 4 C dyy
12 2.536923 1 C py 128 2.536066 5 O py
184 -1.656315 7 N s 93 1.492558 4 C s
24 -1.456703 1 C dxx 6 -1.345633 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445072D+00
MO Center= -8.9D-01, -1.8D+00, 6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.161737 7 N s 126 2.892857 5 O s
159 -2.722284 6 N s 101 2.572629 4 C s
41 -2.473303 2 O py 54 -2.262031 2 O dxy
11 -2.224320 1 C px 14 -2.215319 1 C s
184 2.071776 7 N s 48 1.962824 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782100D+00
MO Center= -2.8D-01, -7.8D-01, 6.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.198437 1 C s 6 5.575086 1 C s
97 3.498241 4 C s 18 -3.082353 1 C dxx
23 -3.083511 1 C dzz 21 -3.048171 1 C dyy
24 -2.959597 1 C dxx 27 -2.937158 1 C dyy
29 -2.895785 1 C dzz 2 -1.756312 1 C s
Vector 221 Occ=0.000000D+00 E= 8.875125D+00
MO Center= -1.2D-01, 1.1D+00, -9.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.062498 4 C s 93 5.458930 4 C s
159 -3.573336 6 N s 114 -3.205727 4 C dyy
188 3.091669 7 N s 108 -3.060217 4 C dyy
110 -3.019702 4 C dzz 105 -2.990385 4 C dxx
116 -2.847106 4 C dzz 111 -2.791763 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273131D+01
MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.182266 7 N s 155 -5.953433 6 N s
188 -5.034585 7 N s 180 4.913104 7 N s
159 4.483959 6 N s 151 -3.848261 6 N s
14 2.714070 1 C s 197 -2.503478 7 N dzz
192 -2.490204 7 N dxx 195 -2.430689 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281398D+01
MO Center= -9.6D-01, 1.6D-01, -1.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.655856 3 N s 64 6.404135 3 N s
81 -3.267542 3 N dzz 79 -3.220559 3 N dyy
76 -3.191553 3 N dxx 82 -3.042223 3 N dxx
85 -2.948415 3 N dyy 87 -2.802465 3 N dzz
72 -2.011104 3 N s 60 -1.878644 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288170D+01
MO Center= 1.0D+00, 3.8D-02, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.286095 6 N s 151 5.210893 6 N s
180 4.595633 7 N s 184 3.883985 7 N s
166 -2.543427 6 N dyy 168 -2.499787 6 N dzz
163 -2.458917 6 N dxx 172 -2.169515 6 N dyy
195 -2.126032 7 N dyy 169 -2.098682 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767220D+01
MO Center= -8.6D-01, -1.6D+00, 5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.173033 2 O s 39 6.137001 2 O s
47 -3.112587 2 O dxx 50 -3.104736 2 O dyy
52 -3.119439 2 O dzz 122 2.823832 5 O s
56 -2.637906 2 O dyy 58 -2.616314 2 O dzz
43 -2.601598 2 O s 53 -2.606038 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777577D+01
MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.969049 5 O s 122 6.934517 5 O s
39 -3.249630 2 O s 137 -3.125926 5 O dyy
134 -3.104873 5 O dxx 139 -3.111677 5 O dzz
99 -3.019444 4 C py 140 -2.774269 5 O dxx
145 -2.760548 5 O dzz 155 -2.709965 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579021D+01
MO Center= -1.0D-01, 1.1D+00, -9.6D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.357223 4 C s 93 5.082982 4 C s
89 -4.497421 4 C s 159 -4.036505 6 N s
111 -3.350053 4 C dxx 116 -3.340252 4 C dzz
188 3.303135 7 N s 114 -3.259099 4 C dyy
110 -2.833651 4 C dzz 105 -2.742092 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587417D+01
MO Center= -2.8D-01, -8.7D-01, 7.0D-02, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.771434 1 C s 6 5.246860 1 C s
2 -4.509078 1 C s 97 3.731844 4 C s
29 -3.316816 1 C dzz 27 -3.215677 1 C dyy
24 -3.140603 1 C dxx 23 -2.844140 1 C dzz
18 -2.727753 1 C dxx 21 -2.712944 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024406D+01
MO Center= 7.2D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.915679 7 N s 180 4.266841 7 N s
188 -3.746616 7 N s 176 -3.548132 7 N s
68 3.257924 3 N s 155 3.123663 6 N s
151 2.592053 6 N s 201 -2.205417 7 N dyy
203 -2.143417 7 N dzz 175 2.112119 7 N s
Vector 230 Occ=0.000000D+00 E= 5.117827D+01
MO Center= 7.6D-01, 5.5D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.282427 6 N s 184 -6.928424 7 N s
188 5.273482 7 N s 159 -4.910554 6 N s
68 3.871297 3 N s 147 -3.247579 6 N s
151 3.172682 6 N s 180 -2.739939 7 N s
176 2.657831 7 N s 101 2.643533 4 C s
Vector 231 Occ=0.000000D+00 E= 5.133382D+01
MO Center= -4.3D-01, 2.8D-01, -7.1D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.103414 3 N s 155 -4.337723 6 N s
64 4.149817 3 N s 159 3.904652 6 N s
60 -3.864691 3 N s 82 -2.911380 3 N dxx
72 -2.854792 3 N s 85 -2.735968 3 N dyy
87 -2.546963 3 N dzz 151 -2.520873 6 N s
Vector 232 Occ=0.000000D+00 E= 6.707009D+01
MO Center= -5.8D-01, 6.0D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.712821 5 O s 122 3.972277 5 O s
39 3.622970 2 O s 35 3.368621 2 O s
118 -3.366317 5 O s 31 -2.743445 2 O s
117 2.106719 5 O s 43 -1.985046 2 O s
140 -1.982306 5 O dxx 145 -1.979080 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741792D+01
MO Center= -7.0D-01, -3.3D-01, -4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.888191 5 O s 39 5.853329 2 O s
35 3.968496 2 O s 31 -3.394006 2 O s
122 -3.061153 5 O s 184 -3.058066 7 N s
118 2.756731 5 O s 99 2.720377 4 C py
155 2.577539 6 N s 30 2.112870 2 O s
center of mass
--------------
x = -0.19913687 y = 0.11095712 z = 0.01362825
moments of inertia (a.u.)
------------------
796.439928441628 -71.190409081883 -27.674830144815
-71.190409081883 249.072625881977 62.686180122772
-27.674830144815 62.686180122772 1025.836428237999
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.048529 5.142758 5.142758 -10.334045
1 0 1 0 -1.292008 -2.729872 -2.729872 4.167736
1 0 0 1 0.131865 -0.378069 -0.378069 0.888003
2 2 0 0 -25.450099 -80.631750 -80.631750 135.813400
2 1 1 0 2.267237 -18.140302 -18.140302 38.547841
2 1 0 1 -0.027644 -7.414232 -7.414232 14.800820
2 0 2 0 -33.176243 -221.709783 -221.709783 410.243323
2 0 1 1 0.273368 16.404163 16.404163 -32.534958
2 0 0 2 -30.193488 -17.688660 -17.688660 5.183833
Line search:
step= 1.00 grad=-1.0D-05 hess= 6.3D-07 energy= -392.709036 mode=restrict
new step= 4.00 predicted energy= -392.709057
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 C 6.0000 -0.29736069 -0.97399667 0.08205198
2 O 8.0000 -0.92545862 -2.14956212 0.09799806
3 N 7.0000 -1.00199532 0.16947671 -0.14061636
4 C 6.0000 -0.09943132 1.24433443 -0.10606787
5 O 8.0000 -0.33609978 2.41841272 -0.24641670
6 N 7.0000 1.08140823 0.60137984 0.13822054
7 N 7.0000 0.96143618 -0.77732058 0.23495399
8 H 1.0000 -0.27036176 -2.83351917 0.27525044
9 H 1.0000 -1.99947895 0.26777606 -0.21079288
10 H 1.0000 1.98634794 1.03326689 0.14306761
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.7684369965
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3382530488 4.1481507102 0.9523989272
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2182.3
Time prior to 1st pass: 2182.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7089985647 -6.95D+02 1.41D-04 3.73D-04 2189.6
d= 0,ls=0.0,diis 2 -392.7090559174 -5.74D-05 1.92D-05 1.03D-05 2196.5
d= 0,ls=0.0,diis 3 -392.7090585394 -2.62D-06 4.21D-06 8.66D-07 2203.2
d= 0,ls=0.0,diis 4 -392.7090586039 -6.45D-08 2.00D-06 6.22D-07 2210.1
Total DFT energy = -392.709058603886
One electron energy = -1134.635606165808
Coulomb energy = 488.982283321392
Exchange-Corr. energy = -49.824172756005
Nuclear repulsion energy = 302.768436996535
Numeric. integr. density = 51.999986663238
Total iterative time = 27.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970448D+01
MO Center= -9.3D-01, -2.1D+00, 9.8D-02, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464393 2 O s
39 0.025242 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960252D+01
MO Center= -3.4D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464457 5 O s
126 0.029926 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482375D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560328 6 N s 147 0.458882 6 N s
155 0.039602 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481967D+01
MO Center= -1.0D+00, 1.7D-01, -1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560311 3 N s 60 0.458891 3 N s
68 0.038089 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479209D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.041003 7 N s 188 -0.029116 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069539D+01
MO Center= -3.0D-01, -9.7D-01, 8.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453217 1 C s
10 0.069724 1 C s 6 0.028117 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069095D+01
MO Center= -9.9D-02, 1.2D+00, -1.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566501 4 C s 89 0.453286 4 C s
97 0.068692 4 C s 93 0.026718 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260466D+00
MO Center= -4.7D-01, -1.4D+00, 9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404395 2 O s 39 0.249422 2 O s
6 0.212157 1 C s 64 0.153650 3 N s
180 0.142831 7 N s 31 -0.138021 2 O s
151 0.128951 6 N s 10 0.098258 1 C s
93 0.091633 4 C s 2 -0.088543 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209670D+00
MO Center= -1.2D-01, 1.5D-01, -2.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.273950 2 O s 151 -0.229969 6 N s
122 -0.225317 5 O s 93 -0.209840 4 C s
39 0.198763 2 O s 126 -0.172793 5 O s
64 -0.164035 3 N s 180 -0.130023 7 N s
97 -0.095291 4 C s 31 -0.093589 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147792D+00
MO Center= -2.9D-02, 1.2D+00, -8.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.396121 5 O s 126 0.263943 5 O s
180 -0.198556 7 N s 151 -0.164418 6 N s
118 -0.136431 5 O s 35 0.125956 2 O s
93 0.114497 4 C s 95 0.113717 4 C py
91 0.096490 4 C py 6 -0.089581 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047831D+00
MO Center= -3.3D-01, 1.2D-01, -2.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419159 3 N s 151 -0.235448 6 N s
68 0.183931 3 N s 180 -0.173072 7 N s
60 -0.144054 3 N s 155 -0.123481 6 N s
184 -0.096926 7 N s 59 -0.092805 3 N s
147 0.082938 6 N s 6 0.075516 1 C s
Vector 12 Occ=2.000000D+00 E=-9.400131D-01
MO Center= 5.3D-01, 2.4D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301316 6 N s 180 -0.297932 7 N s
6 -0.216511 1 C s 122 -0.139607 5 O s
155 0.138882 6 N s 93 0.135699 4 C s
184 -0.119983 7 N s 35 0.112430 2 O s
147 -0.101187 6 N s 176 0.100513 7 N s
Vector 13 Occ=2.000000D+00 E=-7.755192D-01
MO Center= -2.0D-01, -3.9D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.212879 4 C s 37 -0.179016 2 O py
66 0.154194 3 N py 152 -0.140216 6 N px
6 -0.137409 1 C s 7 0.130177 1 C px
33 -0.120562 2 O py 41 -0.117749 2 O py
225 -0.116639 10 H s 151 -0.114844 6 N s
Vector 14 Occ=2.000000D+00 E=-7.559279D-01
MO Center= -3.0D-01, -1.6D-01, 9.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.237538 1 C s 180 -0.167742 7 N s
65 0.156581 3 N px 93 0.152524 4 C s
215 -0.144951 9 H s 37 0.140987 2 O py
64 -0.139540 3 N s 152 -0.129529 6 N px
68 -0.114225 3 N s 153 0.114003 6 N py
Vector 15 Occ=2.000000D+00 E=-6.630668D-01
MO Center= -2.9D-01, -4.3D-01, 3.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197954 1 C py 66 -0.157252 3 N py
93 -0.149847 4 C s 182 0.146751 7 N py
153 -0.142590 6 N py 37 -0.129660 2 O py
4 0.128372 1 C py 65 0.128895 3 N px
126 0.123108 5 O s 215 -0.120421 9 H s
Vector 16 Occ=2.000000D+00 E=-6.348444D-01
MO Center= -1.1D-01, -6.5D-01, 7.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213646 2 O py 153 -0.163022 6 N py
66 0.145367 3 N py 33 0.143623 2 O py
41 0.142300 2 O py 205 -0.133839 8 H s
8 -0.124525 1 C py 93 0.113956 4 C s
94 -0.111930 4 C px 149 -0.106891 6 N py
Vector 17 Occ=2.000000D+00 E=-6.015670D-01
MO Center= -1.3D-02, 2.5D-01, -6.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.191767 6 N px 65 0.175692 3 N px
225 0.140919 10 H s 94 -0.130732 4 C px
215 -0.131345 9 H s 148 0.128887 6 N px
9 -0.123920 1 C pz 96 -0.118164 4 C pz
61 0.117046 3 N px 67 -0.100959 3 N pz
Vector 18 Occ=2.000000D+00 E=-5.910198D-01
MO Center= -7.8D-02, 5.8D-02, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.145220 6 N px 9 0.143602 1 C pz
94 -0.143657 4 C px 67 0.140579 3 N pz
65 0.132380 3 N px 38 0.129754 2 O pz
154 0.123092 6 N pz 42 0.111254 2 O pz
71 0.111642 3 N pz 183 0.110694 7 N pz
Vector 19 Occ=2.000000D+00 E=-5.335856D-01
MO Center= -5.0D-01, 7.9D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.266463 5 O s 124 0.253914 5 O py
36 0.218611 2 O px 122 0.208000 5 O s
120 0.179842 5 O py 95 -0.176469 4 C py
40 0.169847 2 O px 128 0.161737 5 O py
32 0.149067 2 O px 93 -0.146917 4 C s
Vector 20 Occ=2.000000D+00 E=-5.118338D-01
MO Center= -4.1D-01, -4.6D-01, 1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.299049 2 O pz 42 0.262212 2 O pz
34 0.199804 2 O pz 96 -0.182184 4 C pz
125 -0.152352 5 O pz 154 -0.134757 6 N pz
129 -0.129637 5 O pz 9 0.118458 1 C pz
92 -0.114864 4 C pz 158 -0.114624 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.112378D-01
MO Center= -4.5D-01, -3.1D-01, -2.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.272951 2 O px 40 0.213620 2 O px
39 -0.203806 2 O s 32 0.186020 2 O px
124 -0.184951 5 O py 126 -0.151540 5 O s
122 -0.132089 5 O s 35 -0.131369 2 O s
120 -0.131528 5 O py 95 0.128896 4 C py
Vector 22 Occ=2.000000D+00 E=-4.297081D-01
MO Center= 2.0D-01, 4.1D-01, 2.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.224556 5 O pz 183 -0.220261 7 N pz
129 0.190226 5 O pz 154 -0.183580 6 N pz
187 -0.181233 7 N pz 38 0.158730 2 O pz
158 -0.154988 6 N pz 121 0.150369 5 O pz
42 0.145689 2 O pz 179 -0.142548 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.259471D-01
MO Center= 7.9D-01, -3.1D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253312 7 N s 181 0.253746 7 N px
185 0.214947 7 N px 184 0.212783 7 N s
177 0.178163 7 N px 182 -0.173491 7 N py
186 -0.152797 7 N py 6 -0.141406 1 C s
123 0.134663 5 O px 151 -0.128842 6 N s
Vector 24 Occ=2.000000D+00 E=-3.945320D-01
MO Center= -5.2D-01, 9.1D-02, -6.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324270 3 N pz 71 0.299039 3 N pz
63 0.208406 3 N pz 38 -0.173480 2 O pz
154 -0.173789 6 N pz 42 -0.163026 2 O pz
158 -0.159909 6 N pz 125 -0.131923 5 O pz
34 -0.116049 2 O pz 129 -0.114601 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.573064D-01
MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.362596 5 O px 127 0.329701 5 O px
119 0.246124 5 O px 184 -0.146709 7 N s
159 -0.144109 6 N s 112 0.142950 4 C dxy
66 0.128214 3 N py 182 0.108272 7 N py
153 -0.094117 6 N py 152 0.089964 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906950D-01
MO Center= 3.1D-01, 2.9D-01, 5.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245046 6 N pz 154 0.236143 6 N pz
183 -0.228684 7 N pz 187 -0.225171 7 N pz
125 -0.214072 5 O pz 129 -0.198655 5 O pz
9 -0.164094 1 C pz 13 -0.155711 1 C pz
150 0.154226 6 N pz 179 -0.150647 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.154522D-02
MO Center= -6.9D-01, -2.3D+00, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.836146 4 C s 207 -1.714035 8 H s
188 1.539582 7 N s 16 -1.475131 1 C py
14 -1.424416 1 C s 72 1.234828 3 N s
217 -0.970168 9 H s 103 -0.607184 4 C py
73 -0.451456 3 N px 227 -0.449094 10 H s
Vector 28 Occ=0.000000D+00 E= 6.605230D-03
MO Center= 2.8D-01, -4.0D-01, 9.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.600694 8 H s 227 -1.480868 10 H s
217 -1.320363 9 H s 16 1.073885 1 C py
188 0.991749 7 N s 160 0.692951 6 N px
161 0.522172 6 N py 226 -0.516763 10 H s
73 -0.482534 3 N px 130 0.455435 5 O s
Vector 29 Occ=0.000000D+00 E= 1.166867D-02
MO Center= 1.9D-01, 4.5D-01, -1.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.171534 9 H s 227 -2.161616 10 H s
188 1.946069 7 N s 14 -1.607576 1 C s
101 1.533933 4 C s 160 1.511273 6 N px
73 1.482121 3 N px 159 -1.456636 6 N s
16 -0.956278 1 C py 216 0.733095 9 H s
Vector 30 Occ=0.000000D+00 E= 4.151821D-02
MO Center= -2.7D-01, -3.9D-01, -8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.591710 1 C pz 104 0.974896 4 C pz
73 0.880258 3 N px 160 0.693395 6 N px
75 -0.657979 3 N pz 216 0.500505 9 H s
72 0.496482 3 N s 191 -0.423576 7 N pz
226 -0.397339 10 H s 10 -0.390098 1 C s
Vector 31 Occ=0.000000D+00 E= 5.150386D-02
MO Center= -1.1D-01, -2.1D-02, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.351355 1 C s 101 5.015088 4 C s
72 -3.419787 3 N s 188 -3.115414 7 N s
97 1.896289 4 C s 10 1.838020 1 C s
217 -1.650759 9 H s 227 -1.587016 10 H s
159 -1.500288 6 N s 130 -1.399871 5 O s
Vector 32 Occ=0.000000D+00 E= 5.983380D-02
MO Center= -1.2D+00, 8.6D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.680946 4 C py 101 3.625096 4 C s
16 -2.979893 1 C py 159 -2.693038 6 N s
15 -2.345099 1 C px 72 -2.356472 3 N s
130 2.151031 5 O s 43 -2.083144 2 O s
207 -1.911751 8 H s 10 1.425096 1 C s
Vector 33 Occ=0.000000D+00 E= 6.223095D-02
MO Center= 4.1D-01, -3.5D-01, 1.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.958896 7 N s 15 -4.314629 1 C px
159 -2.768473 6 N s 72 -2.150684 3 N s
16 2.089102 1 C py 101 1.713147 4 C s
102 1.705295 4 C px 217 -1.607668 9 H s
130 -1.554692 5 O s 103 1.315068 4 C py
Vector 34 Occ=0.000000D+00 E= 7.008966D-02
MO Center= 2.0D-01, -4.0D-01, 3.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.108205 4 C s 72 -0.731060 3 N s
13 -0.674250 1 C pz 14 0.673074 1 C s
159 -0.603906 6 N s 191 0.546777 7 N pz
187 0.369846 7 N pz 217 -0.345377 9 H s
9 -0.324708 1 C pz 97 0.321423 4 C s
Vector 35 Occ=0.000000D+00 E= 8.367031D-02
MO Center= -3.5D-01, 3.6D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.046099 1 C pz 104 -1.700434 4 C pz
160 -0.854572 6 N px 191 -0.742754 7 N pz
159 0.682647 6 N s 101 -0.535995 4 C s
100 0.470498 4 C pz 226 0.454359 10 H s
73 -0.410958 3 N px 75 -0.406376 3 N pz
Vector 36 Occ=0.000000D+00 E= 9.122906D-02
MO Center= -2.7D-01, 9.3D-01, -1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.884196 4 C pz 17 -1.004472 1 C pz
162 -0.780131 6 N pz 133 -0.665471 5 O pz
100 0.558727 4 C pz 159 0.561010 6 N s
14 0.544071 1 C s 191 0.539838 7 N pz
75 -0.532259 3 N pz 188 -0.458028 7 N s
Vector 37 Occ=0.000000D+00 E= 9.649020D-02
MO Center= 1.5D-02, -7.9D-01, 8.4D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.200353 7 N s 72 6.713085 3 N s
14 5.255492 1 C s 159 4.581269 6 N s
16 -4.447132 1 C py 101 -3.824844 4 C s
207 -3.712900 8 H s 103 3.490147 4 C py
43 -3.058354 2 O s 102 2.943595 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089197D-01
MO Center= -1.5D-01, 9.4D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.518384 6 N s 14 8.385214 1 C s
101 -7.741685 4 C s 102 -6.477218 4 C px
72 -3.454706 3 N s 227 3.100165 10 H s
103 3.052913 4 C py 217 -3.051091 9 H s
188 -2.685019 7 N s 15 -2.380675 1 C px
Vector 39 Occ=0.000000D+00 E= 1.179201D-01
MO Center= 8.4D-02, -9.9D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.172367 4 C s 14 -17.366449 1 C s
188 11.903874 7 N s 16 -10.629462 1 C py
159 -8.540095 6 N s 103 -7.777084 4 C py
207 -3.225262 8 H s 74 -2.783866 3 N py
190 2.722515 7 N py 43 -2.611305 2 O s
Vector 40 Occ=0.000000D+00 E= 1.364990D-01
MO Center= 1.8D-01, 1.6D-01, 8.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.507726 1 C s 75 -1.332123 3 N pz
97 1.074319 4 C s 162 0.979771 6 N pz
10 0.731359 1 C s 72 -0.672586 3 N s
16 0.642853 1 C py 191 0.557990 7 N pz
160 0.454479 6 N px 68 -0.446473 3 N s
Vector 41 Occ=0.000000D+00 E= 1.387457D-01
MO Center= -2.6D+00, 2.0D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.770512 6 N s 14 9.504148 1 C s
101 -7.533986 4 C s 16 7.415321 1 C py
73 -6.132017 3 N px 188 -6.125439 7 N s
217 -4.950868 9 H s 72 -4.796529 3 N s
103 3.468335 4 C py 10 3.004364 1 C s
Vector 42 Occ=0.000000D+00 E= 1.441802D-01
MO Center= 1.0D+00, 4.3D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.760089 7 N s 159 -7.090913 6 N s
14 6.710083 1 C s 161 5.321485 6 N py
101 -3.998529 4 C s 190 3.974053 7 N py
160 3.473859 6 N px 72 2.587453 3 N s
227 -2.398974 10 H s 74 1.850931 3 N py
Vector 43 Occ=0.000000D+00 E= 1.532809D-01
MO Center= 1.7D+00, 5.3D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.845700 7 N s 159 -6.511565 6 N s
160 -4.417958 6 N px 190 4.027597 7 N py
227 3.467846 10 H s 73 -3.355867 3 N px
101 -3.147140 4 C s 161 2.425218 6 N py
97 -1.887429 4 C s 216 -1.807664 9 H s
Vector 44 Occ=0.000000D+00 E= 1.727032D-01
MO Center= -3.9D-01, -1.2D+00, 7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.906970 4 C s 16 -12.242299 1 C py
14 -9.646171 1 C s 159 -6.663689 6 N s
10 5.267953 1 C s 103 -5.146018 4 C py
188 4.688269 7 N s 207 -4.042613 8 H s
190 3.681874 7 N py 160 -2.511012 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854354D-01
MO Center= 3.7D-01, -5.3D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.671814 4 C s 97 -3.308928 4 C s
15 -2.632784 1 C px 188 -2.476782 7 N s
189 2.383424 7 N px 103 -2.329442 4 C py
160 -2.110444 6 N px 72 -2.067729 3 N s
190 -2.001584 7 N py 43 -1.986390 2 O s
Vector 46 Occ=0.000000D+00 E= 2.000686D-01
MO Center= -1.9D-01, 3.9D-01, 9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.943705 4 C s 72 -4.949554 3 N s
159 -3.778949 6 N s 16 -3.745520 1 C py
97 3.110074 4 C s 14 -2.869458 1 C s
103 -2.488896 4 C py 75 -1.932048 3 N pz
104 1.770640 4 C pz 162 -1.577959 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.009232D-01
MO Center= 1.3D-01, -5.1D-03, -8.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.260256 4 C s 159 -6.673734 6 N s
16 -5.861012 1 C py 72 -5.783528 3 N s
14 -5.223198 1 C s 103 -4.227968 4 C py
97 4.143659 4 C s 188 2.034095 7 N s
162 1.662092 6 N pz 74 -1.560850 3 N py
Vector 48 Occ=0.000000D+00 E= 2.078392D-01
MO Center= 6.4D-01, -8.2D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.787757 7 N pz 162 -2.113783 6 N pz
101 1.938524 4 C s 14 -1.438957 1 C s
16 -1.353006 1 C py 17 -1.024595 1 C pz
75 0.881856 3 N pz 46 -0.692552 2 O pz
189 -0.603481 7 N px 187 -0.577249 7 N pz
Vector 49 Occ=0.000000D+00 E= 2.181467D-01
MO Center= 1.4D-01, -1.1D+00, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.784745 1 C s 72 -8.774225 3 N s
16 5.977291 1 C py 188 -4.167345 7 N s
10 4.071337 1 C s 97 3.766820 4 C s
101 -3.400648 4 C s 206 2.977944 8 H s
159 -2.718645 6 N s 43 -1.874889 2 O s
Vector 50 Occ=0.000000D+00 E= 2.295384D-01
MO Center= -5.0D-01, 9.6D-02, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.176672 1 C s 16 5.351142 1 C py
74 5.362443 3 N py 15 -3.841161 1 C px
102 3.532882 4 C px 101 -3.192558 4 C s
190 -3.059525 7 N py 160 2.812502 6 N px
159 -2.384585 6 N s 161 -2.319796 6 N py
Vector 51 Occ=0.000000D+00 E= 2.424784D-01
MO Center= -1.7D-01, -4.5D-01, -3.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.227565 6 N s 101 -11.111940 4 C s
14 8.256588 1 C s 72 -7.916216 3 N s
16 6.961233 1 C py 190 -6.150978 7 N py
188 -4.776041 7 N s 74 4.133300 3 N py
15 -3.814963 1 C px 43 -3.496815 2 O s
Vector 52 Occ=0.000000D+00 E= 2.482515D-01
MO Center= -2.0D-01, -9.3D-01, 2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.990320 1 C s 101 -8.559062 4 C s
16 8.429648 1 C py 72 -6.037378 3 N s
10 5.874359 1 C s 161 5.850481 6 N py
188 5.410164 7 N s 73 -3.005282 3 N px
159 -2.976455 6 N s 97 2.625117 4 C s
Vector 53 Occ=0.000000D+00 E= 2.504283D-01
MO Center= -5.5D-01, -1.2D+00, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.713927 6 N s 188 -3.160038 7 N s
17 2.706500 1 C pz 161 -2.260958 6 N py
46 -1.927984 2 O pz 191 -1.551095 7 N pz
190 -1.500666 7 N py 75 -1.296302 3 N pz
15 -1.262353 1 C px 155 -0.881603 6 N s
Vector 54 Occ=0.000000D+00 E= 2.702871D-01
MO Center= -5.5D-02, 2.4D-01, -6.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.000633 1 C s 159 6.343802 6 N s
188 -6.081879 7 N s 73 -4.602139 3 N px
216 -4.140200 9 H s 10 3.740806 1 C s
74 3.717518 3 N py 226 -3.734130 10 H s
101 -2.860574 4 C s 97 2.366873 4 C s
Vector 55 Occ=0.000000D+00 E= 2.823049D-01
MO Center= -3.6D-02, 2.6D-01, -6.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.886698 7 N s 14 10.280417 1 C s
101 -8.903285 4 C s 226 4.526621 10 H s
74 4.155398 3 N py 160 -4.138174 6 N px
73 4.097105 3 N px 43 -3.985346 2 O s
216 3.832475 9 H s 161 -3.609089 6 N py
Vector 56 Occ=0.000000D+00 E= 2.932489D-01
MO Center= -1.0D-02, -2.3D-02, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.991171 7 N s 72 -12.049800 3 N s
161 8.881620 6 N py 159 -8.451996 6 N s
216 6.335494 9 H s 73 5.639891 3 N px
101 -4.953635 4 C s 190 4.917923 7 N py
102 -4.728308 4 C px 14 4.217614 1 C s
Vector 57 Occ=0.000000D+00 E= 3.040160D-01
MO Center= -5.8D-01, -4.4D-01, 6.3D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.407136 6 N s 188 -6.390159 7 N s
72 5.389528 3 N s 101 -4.295844 4 C s
160 -3.703921 6 N px 16 -2.776265 1 C py
45 -2.626473 2 O py 206 -2.356092 8 H s
189 2.257213 7 N px 130 -2.245692 5 O s
Vector 58 Occ=0.000000D+00 E= 3.180220D-01
MO Center= 1.7D-01, 4.0D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.158520 7 N s 159 -15.733904 6 N s
190 8.785350 7 N py 101 -7.160348 4 C s
14 5.809217 1 C s 206 4.253800 8 H s
103 3.892969 4 C py 161 3.817966 6 N py
43 -3.420805 2 O s 97 -3.402681 4 C s
Vector 59 Occ=0.000000D+00 E= 3.205310D-01
MO Center= -3.6D-01, 1.7D+00, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.121302 4 C pz 188 -3.126238 7 N s
159 2.797445 6 N s 133 -2.532648 5 O pz
17 -2.302161 1 C pz 46 1.318737 2 O pz
162 -1.243829 6 N pz 191 1.231864 7 N pz
190 -1.147781 7 N py 43 0.635187 2 O s
Vector 60 Occ=0.000000D+00 E= 3.324137D-01
MO Center= -8.2D-02, 4.3D-01, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.949790 4 C s 14 13.830593 1 C s
188 -10.040575 7 N s 72 9.214648 3 N s
73 8.210839 3 N px 103 6.080111 4 C py
160 4.934744 6 N px 97 -4.535311 4 C s
16 4.330914 1 C py 216 4.124136 9 H s
Vector 61 Occ=0.000000D+00 E= 3.388190D-01
MO Center= -9.3D-02, 1.5D+00, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.902651 6 N s 188 -23.163608 7 N s
14 9.613113 1 C s 101 -9.538447 4 C s
190 -7.897921 7 N py 161 -6.835753 6 N py
103 5.076382 4 C py 160 4.335054 6 N px
102 -4.189777 4 C px 226 -4.085823 10 H s
Vector 62 Occ=0.000000D+00 E= 3.457462D-01
MO Center= 1.9D-01, 1.4D+00, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.545943 6 N s 188 -24.727888 7 N s
14 17.406771 1 C s 101 -17.309404 4 C s
103 8.731237 4 C py 16 7.904771 1 C py
160 -7.524817 6 N px 161 -7.350320 6 N py
190 -6.984735 7 N py 72 -5.075360 3 N s
Vector 63 Occ=0.000000D+00 E= 3.639081D-01
MO Center= 7.7D-02, 3.9D-01, -6.1D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.921268 6 N s 188 -22.446815 7 N s
101 -20.051978 4 C s 14 17.744622 1 C s
16 15.049340 1 C py 72 -11.313780 3 N s
190 -10.398694 7 N py 161 -8.626715 6 N py
103 7.624600 4 C py 130 6.869539 5 O s
Vector 64 Occ=0.000000D+00 E= 3.759389D-01
MO Center= -3.4D-01, -1.1D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.477914 7 N s 43 12.512915 2 O s
101 -8.440781 4 C s 159 7.368910 6 N s
97 -5.738856 4 C s 16 5.467969 1 C py
160 -5.338330 6 N px 74 3.973754 3 N py
161 -3.358360 6 N py 189 3.181878 7 N px
Vector 65 Occ=0.000000D+00 E= 3.850582D-01
MO Center= -1.0D-01, -4.7D-01, 8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.072436 4 C s 16 -10.386141 1 C py
159 -9.475298 6 N s 188 9.314817 7 N s
14 -7.896022 1 C s 190 6.550779 7 N py
160 -6.292757 6 N px 43 -6.026402 2 O s
103 -5.895724 4 C py 10 5.256105 1 C s
Vector 66 Occ=0.000000D+00 E= 4.033294D-01
MO Center= -6.2D-01, 1.2D+00, -1.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.019153 5 O s 188 -9.912714 7 N s
74 -6.499807 3 N py 161 -5.086441 6 N py
159 4.703228 6 N s 97 -4.343800 4 C s
132 -4.246964 5 O py 190 -3.074363 7 N py
101 -3.033047 4 C s 45 -3.002579 2 O py
Vector 67 Occ=0.000000D+00 E= 4.749181D-01
MO Center= -5.1D-01, -4.9D-02, -7.7D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.606729 6 N s 101 -7.434162 4 C s
216 -6.200676 9 H s 16 4.949918 1 C py
73 -4.802642 3 N px 188 -4.239574 7 N s
130 3.988455 5 O s 14 3.808232 1 C s
12 3.329622 1 C py 226 -3.167977 10 H s
Vector 68 Occ=0.000000D+00 E= 5.043433D-01
MO Center= 3.4D-02, 4.3D-01, -3.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.154687 6 N s 188 -12.965458 7 N s
97 -11.762729 4 C s 101 -10.215354 4 C s
14 7.866840 1 C s 10 7.366608 1 C s
190 -5.452272 7 N py 130 4.645558 5 O s
226 -3.933455 10 H s 161 -3.902745 6 N py
Vector 69 Occ=0.000000D+00 E= 5.215344D-01
MO Center= -2.1D-01, -6.1D-01, 6.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.428079 6 N s 10 5.435376 1 C s
97 -4.673506 4 C s 188 -3.978251 7 N s
206 -3.385796 8 H s 16 -3.004611 1 C py
101 2.477874 4 C s 130 2.441504 5 O s
190 -2.263717 7 N py 43 -2.179214 2 O s
Vector 70 Occ=0.000000D+00 E= 5.454470D-01
MO Center= -1.8D-01, -2.0D-01, 9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.058523 7 N s 10 -3.895139 1 C s
159 -3.298006 6 N s 72 -3.113686 3 N s
97 2.591447 4 C s 43 2.147252 2 O s
160 -1.762044 6 N px 73 -1.747005 3 N px
190 1.664273 7 N py 13 -1.523610 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.587006D-01
MO Center= 1.8D-02, -6.1D-01, 2.6D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.517684 1 C s 97 13.434278 4 C s
14 6.054966 1 C s 72 -6.052302 3 N s
101 6.050880 4 C s 6 -5.070174 1 C s
73 -4.673537 3 N px 188 -4.330203 7 N s
184 -4.303757 7 N s 43 -4.233141 2 O s
Vector 72 Occ=0.000000D+00 E= 5.797282D-01
MO Center= -3.2D-01, -1.3D+00, 2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.305467 3 N s 10 11.467548 1 C s
14 9.316138 1 C s 68 -5.957738 3 N s
16 5.710141 1 C py 206 5.590775 8 H s
74 4.730434 3 N py 12 4.491672 1 C py
97 3.712731 4 C s 216 3.689100 9 H s
Vector 73 Occ=0.000000D+00 E= 6.006651D-01
MO Center= -2.6D-01, 8.9D-02, -2.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.183182 7 N s 10 -3.476857 1 C s
159 -3.225146 6 N s 14 -2.888817 1 C s
97 2.448558 4 C s 72 2.324012 3 N s
101 1.981705 4 C s 190 1.759183 7 N py
100 -1.701526 4 C pz 16 -1.679096 1 C py
Vector 74 Occ=0.000000D+00 E= 6.076302D-01
MO Center= 5.5D-01, -5.4D-02, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.738892 7 N s 72 8.685605 3 N s
68 6.700797 3 N s 14 -6.460826 1 C s
16 -5.368508 1 C py 99 5.372272 4 C py
130 -4.950624 5 O s 190 4.879487 7 N py
159 -4.694175 6 N s 226 -4.519793 10 H s
Vector 75 Occ=0.000000D+00 E= 6.274346D-01
MO Center= -1.3D-01, -5.9D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.218641 4 C s 188 4.483368 7 N s
159 -4.442355 6 N s 10 -3.961353 1 C s
160 2.716571 6 N px 43 1.795446 2 O s
101 1.746891 4 C s 93 -1.597198 4 C s
226 -1.599036 10 H s 155 -1.501117 6 N s
Vector 76 Occ=0.000000D+00 E= 6.318244D-01
MO Center= -5.8D-02, -3.6D-01, 4.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 15.786594 4 C s 159 -9.090756 6 N s
188 8.139651 7 N s 10 -7.601089 1 C s
99 -5.844180 4 C py 43 5.511488 2 O s
155 -4.831797 6 N s 160 4.670342 6 N px
68 -4.598556 3 N s 72 -4.480443 3 N s
Vector 77 Occ=0.000000D+00 E= 6.572422D-01
MO Center= -2.6D-01, 7.6D-01, -9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.845185 6 N s 216 7.332502 9 H s
72 -5.941280 3 N s 73 5.832586 3 N px
226 -5.563263 10 H s 102 -5.281369 4 C px
101 -4.685990 4 C s 97 -4.296025 4 C s
10 -4.189248 1 C s 161 4.209621 6 N py
Vector 78 Occ=0.000000D+00 E= 6.633606D-01
MO Center= 6.1D-02, -2.2D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.109541 4 C s 11 -6.183656 1 C px
72 -5.749759 3 N s 184 5.021434 7 N s
188 3.121181 7 N s 43 -3.019293 2 O s
93 -2.907980 4 C s 39 -2.682782 2 O s
189 -2.572912 7 N px 98 2.376727 4 C px
Vector 79 Occ=0.000000D+00 E= 6.938678D-01
MO Center= -1.4D-01, -4.3D-01, 1.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.997829 3 N s 159 -2.897932 6 N s
98 1.902148 4 C px 102 1.693275 4 C px
226 1.247023 10 H s 161 -1.234179 6 N py
100 -1.188133 4 C pz 216 -0.981993 9 H s
74 0.952899 3 N py 162 0.935585 6 N pz
Vector 80 Occ=0.000000D+00 E= 7.220108D-01
MO Center= -5.5D-01, 5.4D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.685096 3 N s 155 -5.147855 6 N s
101 -4.353703 4 C s 73 4.086792 3 N px
12 -4.013395 1 C py 98 3.675457 4 C px
69 3.601729 3 N px 184 -3.318436 7 N s
10 -3.234054 1 C s 159 -3.110458 6 N s
Vector 81 Occ=0.000000D+00 E= 7.251652D-01
MO Center= 1.2D-01, 3.5D-01, 6.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.712458 4 C s 12 2.461126 1 C py
14 -2.069818 1 C s 155 1.925621 6 N s
159 1.872516 6 N s 73 -1.807022 3 N px
43 1.775736 2 O s 72 -1.714095 3 N s
216 -1.673553 9 H s 190 -1.629403 7 N py
Vector 82 Occ=0.000000D+00 E= 7.328689D-01
MO Center= -2.7D-02, -2.7D-01, 3.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.603272 1 C s 101 -10.978102 4 C s
99 -7.596851 4 C py 130 5.950843 5 O s
16 4.611821 1 C py 184 4.481016 7 N s
72 -4.367387 3 N s 126 3.355847 5 O s
97 -3.039944 4 C s 103 2.863865 4 C py
Vector 83 Occ=0.000000D+00 E= 7.350100D-01
MO Center= -2.1D-01, 1.1D+00, -2.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.470326 4 C s 101 5.722859 4 C s
130 -5.506938 5 O s 98 -5.270848 4 C px
10 5.056304 1 C s 160 -4.000344 6 N px
72 -3.917065 3 N s 226 3.267607 10 H s
99 3.041643 4 C py 155 2.996775 6 N s
Vector 84 Occ=0.000000D+00 E= 7.717730D-01
MO Center= 1.6D-01, 5.1D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.727756 6 N s 155 -4.170545 6 N s
101 -3.585992 4 C s 160 -2.653128 6 N px
68 -2.412297 3 N s 188 2.353778 7 N s
11 -2.016105 1 C px 72 -1.570752 3 N s
151 1.554471 6 N s 73 -1.503252 3 N px
Vector 85 Occ=0.000000D+00 E= 7.751739D-01
MO Center= 4.2D-01, 1.8D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.242263 6 N s 155 -5.888022 6 N s
101 -4.536144 4 C s 68 -3.540449 3 N s
72 -3.418803 3 N s 73 -2.993678 3 N px
160 -2.938901 6 N px 11 -2.807300 1 C px
188 2.078275 7 N s 98 -2.040503 4 C px
Vector 86 Occ=0.000000D+00 E= 8.209716D-01
MO Center= 6.0D-01, 1.0D-01, 8.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.945324 4 C s 188 9.821923 7 N s
159 -8.607441 6 N s 10 6.616279 1 C s
68 -6.459186 3 N s 43 -5.795814 2 O s
161 4.925462 6 N py 160 4.673398 6 N px
226 -4.560119 10 H s 156 3.529804 6 N px
Vector 87 Occ=0.000000D+00 E= 8.302818D-01
MO Center= -7.2D-02, 2.0D-02, 3.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.339850 3 N s 72 -6.466911 3 N s
160 -4.312117 6 N px 97 -4.275116 4 C s
159 3.883759 6 N s 184 -3.795725 7 N s
155 -3.413743 6 N s 226 3.262922 10 H s
73 -3.092422 3 N px 101 -2.835126 4 C s
Vector 88 Occ=0.000000D+00 E= 8.361365D-01
MO Center= -2.9D-02, 3.3D-02, -3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.728621 3 N s 68 8.552088 3 N s
184 -6.991431 7 N s 188 5.412180 7 N s
73 -5.182038 3 N px 155 -4.732231 6 N s
10 3.953220 1 C s 160 -3.520698 6 N px
216 -3.121581 9 H s 64 -2.331346 3 N s
Vector 89 Occ=0.000000D+00 E= 8.438741D-01
MO Center= 7.8D-01, -5.1D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -18.319656 7 N s 159 17.854054 6 N s
10 10.465826 1 C s 14 9.231966 1 C s
101 -7.734901 4 C s 160 -4.400802 6 N px
155 -3.927590 6 N s 99 3.490653 4 C py
130 -3.247322 5 O s 68 -3.073568 3 N s
Vector 90 Occ=0.000000D+00 E= 8.577240D-01
MO Center= 6.2D-01, -1.3D-01, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.725347 6 N s 188 -8.234897 7 N s
101 -4.473539 4 C s 14 3.727866 1 C s
155 -3.372858 6 N s 97 -3.285521 4 C s
160 -2.573361 6 N px 68 2.479941 3 N s
161 -2.358442 6 N py 72 -1.597271 3 N s
Vector 91 Occ=0.000000D+00 E= 8.609217D-01
MO Center= -5.1D-01, -6.1D-01, 1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 11.124665 7 N s 159 -9.534105 6 N s
68 -9.127413 3 N s 101 9.096889 4 C s
14 -8.089741 1 C s 184 -6.950730 7 N s
10 6.598270 1 C s 16 -4.631944 1 C py
12 4.572275 1 C py 73 -4.134300 3 N px
Vector 92 Occ=0.000000D+00 E= 8.691272D-01
MO Center= -2.8D-01, -9.4D-01, 5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.089441 1 C dxz 73 -0.911470 3 N px
68 0.906520 3 N s 160 -0.870089 6 N px
226 0.779910 10 H s 69 0.774734 3 N px
72 -0.752144 3 N s 97 -0.729904 4 C s
213 -0.727230 8 H pz 191 0.654584 7 N pz
Vector 93 Occ=0.000000D+00 E= 9.221449D-01
MO Center= 1.6D-01, -4.8D-01, 1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.897938 6 N s 159 -10.345392 6 N s
101 8.949370 4 C s 16 -7.525563 1 C py
43 -7.441224 2 O s 14 -7.274105 1 C s
188 5.992929 7 N s 97 -5.844709 4 C s
184 -5.149026 7 N s 72 4.898351 3 N s
Vector 94 Occ=0.000000D+00 E= 9.476381D-01
MO Center= -1.7D-01, -1.3D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.242018 7 N s 10 -8.779793 1 C s
11 -6.121874 1 C px 155 -6.143420 6 N s
68 6.003840 3 N s 12 -4.735435 1 C py
43 -4.253511 2 O s 185 -3.916715 7 N px
188 -3.624557 7 N s 98 3.573086 4 C px
Vector 95 Occ=0.000000D+00 E= 9.578172D-01
MO Center= 7.0D-02, -1.8D-01, 2.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.906712 7 N s 188 -4.301825 7 N s
155 -3.887974 6 N s 43 -3.661669 2 O s
11 -3.411997 1 C px 12 -3.010806 1 C py
159 2.779991 6 N s 130 2.752451 5 O s
10 -2.586842 1 C s 97 -2.534275 4 C s
Vector 96 Occ=0.000000D+00 E= 9.706188D-01
MO Center= 6.8D-01, -1.6D-01, 1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.825438 6 N s 188 -17.801350 7 N s
155 -10.420598 6 N s 10 7.690829 1 C s
99 -7.500160 4 C py 14 7.387635 1 C s
101 -6.941371 4 C s 190 -6.727023 7 N py
130 6.348023 5 O s 68 -5.874716 3 N s
Vector 97 Occ=0.000000D+00 E= 1.009097D+00
MO Center= -3.3D-01, -7.2D-01, 8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.476702 7 N s 10 6.945309 1 C s
69 -5.506085 3 N px 97 5.086190 4 C s
68 -4.047368 3 N s 99 -3.923927 4 C py
39 -3.384926 2 O s 11 3.266040 1 C px
155 -3.096761 6 N s 159 -3.094476 6 N s
Vector 98 Occ=0.000000D+00 E= 1.030638D+00
MO Center= -5.3D-02, 1.6D-01, 2.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.478736 3 N s 28 -1.299123 1 C dyz
71 1.221744 3 N pz 156 -1.166006 6 N px
97 -1.130377 4 C s 158 0.994056 6 N pz
115 -0.813295 4 C dyz 10 -0.795250 1 C s
39 0.790001 2 O s 99 0.775391 4 C py
Vector 99 Occ=0.000000D+00 E= 1.063784D+00
MO Center= 2.2D-02, 1.4D-01, 2.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.570596 2 O s 101 -5.296840 4 C s
97 -4.596149 4 C s 126 -4.574226 5 O s
99 4.483126 4 C py 39 -4.282934 2 O s
16 3.460446 1 C py 93 3.127325 4 C s
155 3.101095 6 N s 14 3.033852 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071919D+00
MO Center= -1.0D-01, 4.9D-01, 5.5D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.847806 5 O s 99 -5.527852 4 C py
43 5.445046 2 O s 188 -3.431295 7 N s
126 3.135075 5 O s 128 -2.991679 5 O py
160 2.686734 6 N px 12 2.489179 1 C py
226 -2.360752 10 H s 69 -2.285750 3 N px
Vector 101 Occ=0.000000D+00 E= 1.090416D+00
MO Center= -4.0D-01, 2.5D-02, -6.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.715969 7 N s 188 4.367430 7 N s
97 4.166658 4 C s 159 -4.101644 6 N s
68 -3.814780 3 N s 11 -3.457032 1 C px
99 -3.365868 4 C py 156 3.344634 6 N px
101 3.277036 4 C s 155 -2.533836 6 N s
Vector 102 Occ=0.000000D+00 E= 1.100996D+00
MO Center= -7.1D-01, -7.6D-01, -8.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.511059 7 N s 101 7.219623 4 C s
159 -6.623283 6 N s 184 5.980359 7 N s
43 -5.466881 2 O s 14 -5.363737 1 C s
16 -5.073703 1 C py 11 -4.400104 1 C px
68 -3.578086 3 N s 156 3.323636 6 N px
Vector 103 Occ=0.000000D+00 E= 1.113863D+00
MO Center= -4.6D-01, -3.3D-01, -4.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.167566 7 N s 10 -7.095286 1 C s
101 -4.940261 4 C s 69 4.566895 3 N px
97 4.503812 4 C s 14 4.128336 1 C s
16 3.504346 1 C py 185 -2.816171 7 N px
103 2.623927 4 C py 188 -2.613110 7 N s
Vector 104 Occ=0.000000D+00 E= 1.152442D+00
MO Center= -7.5D-01, -1.3D+00, 9.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.872326 2 O pz 71 1.374558 3 N pz
17 1.244108 1 C pz 46 -1.181131 2 O pz
115 0.979384 4 C dyz 188 0.936831 7 N s
100 -0.834911 4 C pz 26 0.743738 1 C dxz
159 -0.710137 6 N s 39 0.675948 2 O s
Vector 105 Occ=0.000000D+00 E= 1.181586D+00
MO Center= -4.7D-01, 7.3D-01, -7.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.264076 2 O s 184 -6.607206 7 N s
11 4.645106 1 C px 126 4.150496 5 O s
130 -3.702376 5 O s 12 3.370177 1 C py
155 2.232569 6 N s 14 2.215446 1 C s
72 2.092170 3 N s 226 -2.043837 10 H s
Vector 106 Occ=0.000000D+00 E= 1.200036D+00
MO Center= -3.6D-01, -1.1D-01, -5.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.222102 4 C s 68 -12.697356 3 N s
155 -8.588602 6 N s 184 7.544155 7 N s
11 -6.407974 1 C px 72 -5.508193 3 N s
99 -5.311581 4 C py 69 -4.841262 3 N px
156 4.346918 6 N px 12 3.369692 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216110D+00
MO Center= -5.5D-02, 8.7D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.335423 1 C s 184 -4.123840 7 N s
157 -2.632051 6 N py 6 -1.845058 1 C s
99 1.853872 4 C py 188 -1.713032 7 N s
29 -1.604992 1 C dzz 155 1.552013 6 N s
74 1.467506 3 N py 130 -1.378688 5 O s
Vector 108 Occ=0.000000D+00 E= 1.224690D+00
MO Center= -1.8D-01, 1.2D+00, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.464324 1 C s 68 -3.664197 3 N s
97 3.023693 4 C s 157 -1.938818 6 N py
14 1.871438 1 C s 12 1.856028 1 C py
72 -1.722523 3 N s 188 -1.729058 7 N s
6 -1.667450 1 C s 29 -1.623585 1 C dzz
Vector 109 Occ=0.000000D+00 E= 1.246951D+00
MO Center= 9.5D-02, 1.3D+00, -5.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.748343 7 N s 10 -3.269728 1 C s
14 -2.924941 1 C s 68 2.805296 3 N s
184 -2.745416 7 N s 101 2.577525 4 C s
126 -2.531042 5 O s 157 -2.525457 6 N py
159 -2.492821 6 N s 39 2.225799 2 O s
Vector 110 Occ=0.000000D+00 E= 1.258505D+00
MO Center= -1.1D-02, 7.6D-01, -6.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.603603 1 C s 97 3.017749 4 C s
72 -2.698971 3 N s 101 2.614184 4 C s
157 -2.087632 6 N py 126 -1.958998 5 O s
155 -1.845450 6 N s 127 -1.722434 5 O px
12 1.609170 1 C py 6 -1.553972 1 C s
Vector 111 Occ=0.000000D+00 E= 1.304958D+00
MO Center= -6.1D-01, -7.2D-02, -8.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.137296 2 O s 126 -8.995247 5 O s
159 -8.887834 6 N s 97 8.614621 4 C s
188 7.501437 7 N s 12 7.243961 1 C py
184 -6.036056 7 N s 10 -5.845610 1 C s
11 5.696070 1 C px 68 -5.244406 3 N s
Vector 112 Occ=0.000000D+00 E= 1.331369D+00
MO Center= -1.0D-01, -1.6D-01, 8.9D-03, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -11.845637 4 C s 10 11.233820 1 C s
12 9.932924 1 C py 39 7.633674 2 O s
159 7.257154 6 N s 188 -6.846267 7 N s
68 -6.385690 3 N s 70 5.177517 3 N py
72 -4.255318 3 N s 93 3.594242 4 C s
Vector 113 Occ=0.000000D+00 E= 1.351782D+00
MO Center= 1.9D-01, 8.9D-02, 7.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.185455 7 N s 10 7.349222 1 C s
157 6.282755 6 N py 159 5.040057 6 N s
126 4.955077 5 O s 99 -4.930159 4 C py
155 -3.819596 6 N s 98 -3.182135 4 C px
186 3.101172 7 N py 6 -2.797497 1 C s
Vector 114 Occ=0.000000D+00 E= 1.373123D+00
MO Center= 3.3D-01, 1.1D-01, 8.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.267113 7 N s 157 4.235148 6 N py
97 -3.769691 4 C s 98 -3.762832 4 C px
12 -3.742998 1 C py 159 3.401584 6 N s
70 -2.376942 3 N py 69 2.251278 3 N px
39 -2.200849 2 O s 186 2.113630 7 N py
Vector 115 Occ=0.000000D+00 E= 1.416879D+00
MO Center= -2.1D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.628357 1 C s 39 6.578231 2 O s
97 5.349065 4 C s 6 -4.650230 1 C s
11 4.095654 1 C px 184 -3.972121 7 N s
101 3.779828 4 C s 27 -3.697403 1 C dyy
24 -3.235094 1 C dxx 29 -2.997354 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.427411D+00
MO Center= -4.8D-01, -1.3D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.730732 1 C s 99 5.160903 4 C py
126 -4.534433 5 O s 97 4.362038 4 C s
68 3.728796 3 N s 101 3.221781 4 C s
130 -3.130680 5 O s 216 -3.088274 9 H s
43 -2.991558 2 O s 6 -2.770751 1 C s
Vector 117 Occ=0.000000D+00 E= 1.436840D+00
MO Center= -1.1D-01, 6.3D-01, -2.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 8.703310 4 C py 126 -7.379821 5 O s
97 7.095714 4 C s 10 6.448245 1 C s
155 6.018692 6 N s 130 -4.838929 5 O s
69 4.622029 3 N px 184 -4.227302 7 N s
216 4.072132 9 H s 226 -3.900288 10 H s
Vector 118 Occ=0.000000D+00 E= 1.455675D+00
MO Center= -3.4D-01, 3.1D-01, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.871578 1 C s 99 6.892280 4 C py
126 -5.340340 5 O s 68 5.292094 3 N s
72 3.158014 3 N s 130 -2.935658 5 O s
216 -2.898493 9 H s 226 2.484657 10 H s
156 -2.315974 6 N px 70 2.291203 3 N py
Vector 119 Occ=0.000000D+00 E= 1.508487D+00
MO Center= -2.9D-01, 2.4D-01, -3.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.460388 5 O s 155 -8.614076 6 N s
99 -8.280905 4 C py 184 8.194694 7 N s
159 -6.666948 6 N s 98 3.807680 4 C px
156 3.026712 6 N px 12 -2.951337 1 C py
157 2.958898 6 N py 11 -2.864720 1 C px
Vector 120 Occ=0.000000D+00 E= 1.527139D+00
MO Center= 8.1D-02, 3.9D-02, 7.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.942643 4 C s 93 -4.281919 4 C s
156 -4.267192 6 N px 101 4.177840 4 C s
72 -4.150974 3 N s 10 3.748664 1 C s
98 -3.547867 4 C px 114 -3.493537 4 C dyy
111 -3.365755 4 C dxx 116 -3.041775 4 C dzz
Vector 121 Occ=0.000000D+00 E= 1.560059D+00
MO Center= -1.7D-01, 5.0D-01, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.219182 6 N s 126 6.915359 5 O s
70 5.610869 3 N py 101 5.460943 4 C s
188 5.173159 7 N s 97 4.641538 4 C s
11 -4.580260 1 C px 93 -4.570954 4 C s
39 -4.221276 2 O s 111 -3.771166 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.576833D+00
MO Center= -3.6D-01, 2.3D-01, -3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.916174 4 C s 159 -5.611665 6 N s
126 5.230040 5 O s 188 4.785299 7 N s
101 4.739862 4 C s 70 4.368835 3 N py
99 -3.998611 4 C py 14 -3.794804 1 C s
93 -3.723217 4 C s 155 -3.366158 6 N s
Vector 123 Occ=0.000000D+00 E= 1.581614D+00
MO Center= -1.6D-01, -3.4D-01, -3.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.512683 4 C s 10 11.961163 1 C s
68 -11.757446 3 N s 72 -9.671425 3 N s
99 -8.900465 4 C py 69 -7.271837 3 N px
155 -5.799242 6 N s 14 5.531514 1 C s
156 5.218020 6 N px 126 4.134913 5 O s
Vector 124 Occ=0.000000D+00 E= 1.585354D+00
MO Center= 2.9D-01, -2.4D-01, 3.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.433163 4 C s 99 -3.387389 4 C py
155 -3.180972 6 N s 68 -2.998961 3 N s
156 2.614192 6 N px 69 -2.218281 3 N px
226 -1.787832 10 H s 160 1.711176 6 N px
200 -1.628740 7 N dxz 72 -1.607352 3 N s
Vector 125 Occ=0.000000D+00 E= 1.603896D+00
MO Center= 1.3D-01, 4.0D-01, -4.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.347971 4 C s 99 -7.612444 4 C py
156 6.921906 6 N px 155 -6.833169 6 N s
126 6.273892 5 O s 188 5.505802 7 N s
159 -5.271879 6 N s 10 -4.960652 1 C s
160 4.902536 6 N px 225 -4.732598 10 H s
Vector 126 Occ=0.000000D+00 E= 1.645081D+00
MO Center= 6.9D-02, 5.7D-04, 3.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.080296 3 N s 155 -6.091026 6 N s
184 -5.757107 7 N s 69 5.039385 3 N px
11 3.906829 1 C px 156 3.708967 6 N px
126 -3.640812 5 O s 101 -3.128889 4 C s
215 3.107710 9 H s 188 -3.067375 7 N s
Vector 127 Occ=0.000000D+00 E= 1.719317D+00
MO Center= 6.2D-01, 1.1D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.555566 7 N dyz 173 1.490151 6 N dyz
155 1.439589 6 N s 99 1.415060 4 C py
171 1.357673 6 N dxz 184 -1.352468 7 N s
97 -1.328656 4 C s 68 1.318085 3 N s
187 1.279933 7 N pz 126 -1.273410 5 O s
Vector 128 Occ=0.000000D+00 E= 1.745632D+00
MO Center= -1.5D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.146332 3 N s 12 -6.402271 1 C py
69 5.490096 3 N px 10 -4.189594 1 C s
39 -4.157651 2 O s 184 4.050449 7 N s
72 3.543677 3 N s 156 -3.342137 6 N px
155 3.080951 6 N s 215 2.844515 9 H s
Vector 129 Occ=0.000000D+00 E= 1.827917D+00
MO Center= 1.7D-01, 2.7D-01, 2.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.413378 3 N s 97 -8.003133 4 C s
10 -5.196729 1 C s 159 4.490866 6 N s
70 -3.259990 3 N py 155 3.059304 6 N s
184 3.044642 7 N s 98 -3.025046 4 C px
69 2.603976 3 N px 188 -2.590611 7 N s
Vector 130 Occ=0.000000D+00 E= 1.849588D+00
MO Center= -5.0D-01, -2.5D-01, -1.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.450233 4 C s 155 -1.256186 6 N s
113 -1.193100 4 C dxz 55 1.179147 2 O dxz
142 1.072924 5 O dxz 68 -1.022223 3 N s
184 0.884191 7 N s 26 -0.751730 1 C dxz
57 -0.734221 2 O dyz 71 -0.690437 3 N pz
Vector 131 Occ=0.000000D+00 E= 1.884263D+00
MO Center= -2.0D-03, 4.1D-02, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.257255 7 N s 10 -9.561573 1 C s
68 6.377928 3 N s 14 -5.886877 1 C s
69 5.202481 3 N px 101 4.977352 4 C s
11 -4.885597 1 C px 12 -4.035361 1 C py
185 -3.981109 7 N px 72 3.935919 3 N s
Vector 132 Occ=0.000000D+00 E= 1.936409D+00
MO Center= 3.2D-01, -5.0D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.361494 7 N s 155 -8.518572 6 N s
186 5.953070 7 N py 157 5.234916 6 N py
10 -4.519850 1 C s 97 4.452716 4 C s
99 -4.406752 4 C py 68 -4.170218 3 N s
180 -3.645799 7 N s 14 3.424546 1 C s
Vector 133 Occ=0.000000D+00 E= 1.957217D+00
MO Center= -1.2D-01, 1.2D-01, 2.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.177673 3 N s 155 4.512584 6 N s
184 2.898110 7 N s 87 -2.796368 3 N dzz
12 -2.739855 1 C py 72 -2.642504 3 N s
97 -2.258666 4 C s 215 -2.257942 9 H s
64 -2.190646 3 N s 27 -2.040996 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.011925D+00
MO Center= 2.3D-01, -3.0D-02, 4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.288527 7 N s 155 10.726604 6 N s
11 5.589483 1 C px 185 4.717689 7 N px
68 3.783939 3 N s 98 -3.094186 4 C px
156 -3.007727 6 N px 97 -2.342046 4 C s
10 2.263042 1 C s 24 2.172421 1 C dxx
Vector 135 Occ=0.000000D+00 E= 2.022084D+00
MO Center= -1.5D-01, -9.8D-02, 1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.898913 6 N s 68 2.476934 3 N s
155 -2.090169 6 N s 188 -2.062615 7 N s
113 1.525023 4 C dxz 26 -1.457663 1 C dxz
86 1.356749 3 N dyz 186 1.223744 7 N py
72 -1.189269 3 N s 173 -1.121017 6 N dyz
Vector 136 Occ=0.000000D+00 E= 2.032355D+00
MO Center= 3.9D-01, 1.4D-01, 7.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.991456 6 N s 159 -13.267666 6 N s
188 7.808593 7 N s 68 -6.639801 3 N s
101 5.664932 4 C s 72 4.730892 3 N s
14 -4.207594 1 C s 225 -3.963709 10 H s
184 -3.781098 7 N s 161 3.669993 6 N py
Vector 137 Occ=0.000000D+00 E= 2.050036D+00
MO Center= -4.9D-01, -1.0D+00, 3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.772116 6 N s 159 -3.420074 6 N s
28 2.262977 1 C dyz 188 1.922238 7 N s
57 1.684057 2 O dyz 184 1.604183 7 N s
160 1.545720 6 N px 73 1.459409 3 N px
26 1.375535 1 C dxz 84 -1.334927 3 N dxz
Vector 138 Occ=0.000000D+00 E= 2.112816D+00
MO Center= 1.6D-01, -4.1D-01, 7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.897096 3 N s 10 -4.877581 1 C s
99 3.643578 4 C py 157 -3.290088 6 N py
186 -2.963267 7 N py 159 -2.878830 6 N s
184 2.750238 7 N s 201 -2.689960 7 N dyy
185 -2.638383 7 N px 155 2.613024 6 N s
Vector 139 Occ=0.000000D+00 E= 2.145716D+00
MO Center= -1.8D-02, 2.8D-02, 2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.699426 9 H s 72 5.758947 3 N s
39 -5.442607 2 O s 159 5.416663 6 N s
188 -5.254829 7 N s 225 4.648670 10 H s
114 4.488865 4 C dyy 126 -3.799260 5 O s
82 -3.770666 3 N dxx 184 3.733314 7 N s
Vector 140 Occ=0.000000D+00 E= 2.174860D+00
MO Center= -2.0D-01, -4.7D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.565084 2 O s 184 5.512194 7 N s
114 4.474027 4 C dyy 205 -4.439950 8 H s
225 3.510107 10 H s 68 3.309105 3 N s
40 3.165513 2 O px 27 -2.996411 1 C dyy
25 -2.763623 1 C dxy 155 -2.745497 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209365D+00
MO Center= 2.2D-01, -7.6D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.739763 7 N s 188 -8.228892 7 N s
155 -6.458627 6 N s 159 4.287172 6 N s
25 3.961506 1 C dxy 68 -3.878175 3 N s
180 -3.656060 7 N s 14 3.515575 1 C s
203 -3.012897 7 N dzz 198 -2.918892 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.227457D+00
MO Center= -1.6D-01, 1.5D+00, -8.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.964983 4 C dyz 144 2.039737 5 O dyz
155 1.610119 6 N s 184 -1.567580 7 N s
129 -1.307117 5 O pz 159 -1.118798 6 N s
171 -0.910988 6 N dxz 12 0.807654 1 C py
225 -0.758539 10 H s 26 0.721754 1 C dxz
Vector 143 Occ=0.000000D+00 E= 2.244188D+00
MO Center= 3.4D-01, -1.6D-01, 9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.632899 7 N s 184 -5.129756 7 N s
215 3.175402 9 H s 14 -3.071945 1 C s
130 -2.627948 5 O s 12 -2.560049 1 C py
43 -2.535575 2 O s 225 2.465199 10 H s
159 -2.342469 6 N s 99 2.207674 4 C py
Vector 144 Occ=0.000000D+00 E= 2.382396D+00
MO Center= 1.2D-01, 4.9D-01, -6.7D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.429064 6 N s 225 -4.774374 10 H s
188 -4.590555 7 N s 215 4.370579 9 H s
155 -4.341655 6 N s 72 -4.140969 3 N s
112 3.816231 4 C dxy 169 3.818368 6 N dxx
82 -3.516210 3 N dxx 39 -3.369843 2 O s
Vector 145 Occ=0.000000D+00 E= 2.397065D+00
MO Center= -4.3D-01, -1.0D+00, 4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.620266 8 H s 159 5.070054 6 N s
155 -4.929703 6 N s 39 -4.733433 2 O s
188 -3.845464 7 N s 215 -3.425073 9 H s
68 -3.229909 3 N s 70 2.864854 3 N py
69 -2.767140 3 N px 10 2.464806 1 C s
Vector 146 Occ=0.000000D+00 E= 2.544291D+00
MO Center= -2.4D-01, -1.0D+00, 9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.641566 2 O s 12 4.027681 1 C py
225 -3.864988 10 H s 41 3.404867 2 O py
156 2.688105 6 N px 11 2.549735 1 C px
157 2.517528 6 N py 27 -2.475182 1 C dyy
6 -2.443730 1 C s 40 2.371720 2 O px
Vector 147 Occ=0.000000D+00 E= 2.597208D+00
MO Center= -4.2D-01, -1.2D+00, 8.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.141793 2 O s 25 -4.138641 1 C dxy
12 3.074417 1 C py 184 2.202870 7 N s
205 -2.186573 8 H s 14 2.171899 1 C s
41 2.061569 2 O py 24 -1.970848 1 C dxx
68 -1.812102 3 N s 6 -1.699648 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668007D+00
MO Center= 4.3D-02, 1.3D+00, -8.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.119407 4 C dxy 159 -3.751544 6 N s
188 2.992142 7 N s 25 2.947158 1 C dxy
126 2.666906 5 O s 14 -2.313463 1 C s
101 2.266512 4 C s 155 2.263909 6 N s
39 -2.034141 2 O s 172 -1.863966 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714844D+00
MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.051652 5 O s 99 -7.435326 4 C py
128 -6.232043 5 O py 39 -6.089148 2 O s
184 5.005726 7 N s 93 -4.636115 4 C s
12 -4.569672 1 C py 155 -4.508904 6 N s
114 -4.127547 4 C dyy 97 -3.420930 4 C s
Vector 150 Occ=0.000000D+00 E= 2.807643D+00
MO Center= -6.3D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.560212 4 C s 68 -4.530967 3 N s
14 -4.383827 1 C s 16 -4.206941 1 C py
39 3.491456 2 O s 43 -3.458639 2 O s
188 2.900342 7 N s 10 2.865946 1 C s
72 2.474008 3 N s 159 -2.388278 6 N s
Vector 151 Occ=0.000000D+00 E= 2.888009D+00
MO Center= -2.5D-01, -6.3D-01, 5.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.711515 1 C pz 5 -1.205242 1 C pz
160 -0.857267 6 N px 73 -0.816846 3 N px
226 0.701140 10 H s 96 0.695272 4 C pz
13 -0.648855 1 C pz 216 -0.635444 9 H s
10 0.595775 1 C s 92 -0.498909 4 C pz
Vector 152 Occ=0.000000D+00 E= 2.911750D+00
MO Center= -1.8D-01, 8.2D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.731991 4 C pz 92 -1.179926 4 C pz
100 -0.811922 4 C pz 9 -0.729166 1 C pz
160 -0.618300 6 N px 144 0.612027 5 O dyz
5 0.492896 1 C pz 73 -0.487470 3 N px
226 0.469131 10 H s 115 0.439983 4 C dyz
Vector 153 Occ=0.000000D+00 E= 3.074947D+00
MO Center= 4.0D-03, 5.2D-01, -2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.845396 7 N s 69 4.727266 3 N px
215 4.648279 9 H s 225 -4.538409 10 H s
159 -4.001448 6 N s 156 3.892388 6 N px
188 2.558860 7 N s 11 -2.374271 1 C px
72 2.328861 3 N s 14 -2.160775 1 C s
Vector 154 Occ=0.000000D+00 E= 3.196664D+00
MO Center= -5.7D-01, 5.8D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.388783 5 O s 39 5.259830 2 O s
43 -3.262399 2 O s 143 -2.180013 5 O dyy
99 -2.163855 4 C py 140 -2.049674 5 O dxx
145 -2.034803 5 O dzz 130 -1.863013 5 O s
184 -1.762402 7 N s 155 -1.745090 6 N s
Vector 155 Occ=0.000000D+00 E= 3.229185D+00
MO Center= -5.6D-01, -1.5D-01, -3.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.813377 5 O s 39 -6.656163 2 O s
12 -3.214613 1 C py 159 2.558862 6 N s
188 -2.145883 7 N s 69 2.078225 3 N px
99 -2.047397 4 C py 114 -2.035672 4 C dyy
184 2.027231 7 N s 53 1.925294 2 O dxx
Vector 156 Occ=0.000000D+00 E= 3.247537D+00
MO Center= -2.3D-01, -4.3D-02, 7.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.763257 5 O s 99 -2.223682 4 C py
39 -2.153572 2 O s 69 -2.103429 3 N px
72 -2.056022 3 N s 155 -1.784929 6 N s
68 -1.565530 3 N s 184 1.555912 7 N s
114 1.515682 4 C dyy 14 1.437599 1 C s
Vector 157 Occ=0.000000D+00 E= 3.276987D+00
MO Center= -1.7D-01, 2.4D-01, -6.2D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.461823 7 N s 126 5.297891 5 O s
39 -4.898761 2 O s 99 -4.817545 4 C py
155 -4.221765 6 N s 72 -3.772952 3 N s
69 -3.454477 3 N px 68 -3.338508 3 N s
157 2.848289 6 N py 156 2.776988 6 N px
Vector 158 Occ=0.000000D+00 E= 3.284431D+00
MO Center= -2.2D-01, 8.9D-02, -2.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
22 1.272618 1 C dyz 184 -1.166152 7 N s
126 -1.154940 5 O s 69 -1.062001 3 N px
215 -1.032164 9 H s 107 0.989905 4 C dxz
225 0.900366 10 H s 156 -0.893485 6 N px
28 -0.848005 1 C dyz 109 -0.602928 4 C dyz
Vector 159 Occ=0.000000D+00 E= 3.333331D+00
MO Center= -1.9D-01, 4.4D-01, -3.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.187166 7 N s 39 -1.912557 2 O s
155 -1.698779 6 N s 99 -1.473740 4 C py
11 -1.418714 1 C px 126 1.383892 5 O s
107 1.337628 4 C dxz 157 1.262256 6 N py
113 -1.157664 4 C dxz 68 -1.069251 3 N s
Vector 160 Occ=0.000000D+00 E= 3.400738D+00
MO Center= -2.8D-01, 4.5D-01, -5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.351109 4 C s 68 -3.873116 3 N s
155 -3.308826 6 N s 99 -3.213267 4 C py
184 3.045366 7 N s 10 -2.340706 1 C s
11 -2.028670 1 C px 159 -1.530782 6 N s
130 1.520229 5 O s 95 1.458379 4 C py
Vector 161 Occ=0.000000D+00 E= 3.441573D+00
MO Center= -1.7D-01, 4.8D-01, -3.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.475626 4 C dyz 184 1.319771 7 N s
10 -1.292519 1 C s 115 -1.256271 4 C dyz
126 0.997339 5 O s 28 -0.955961 1 C dyz
22 0.945416 1 C dyz 26 -0.816010 1 C dxz
99 -0.690791 4 C py 11 -0.617076 1 C px
Vector 162 Occ=0.000000D+00 E= 3.446650D+00
MO Center= -1.2D-01, -7.7D-02, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.399903 7 N s 10 4.035205 1 C s
126 -3.472852 5 O s 155 3.032304 6 N s
159 -2.003923 6 N s 11 1.892653 1 C px
39 1.900187 2 O s 99 1.755479 4 C py
101 1.666077 4 C s 12 1.598187 1 C py
Vector 163 Occ=0.000000D+00 E= 3.464819D+00
MO Center= -2.6D-01, 2.4D-01, -3.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.596211 6 N s 97 -3.207034 4 C s
156 -2.478040 6 N px 10 -2.044688 1 C s
98 -1.689862 4 C px 112 1.693444 4 C dxy
225 1.657065 10 H s 39 -1.577409 2 O s
25 1.471823 1 C dxy 99 1.379895 4 C py
Vector 164 Occ=0.000000D+00 E= 3.531142D+00
MO Center= -2.2D-01, 4.7D-01, -4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.911369 3 N s 97 -2.790039 4 C s
112 -2.540122 4 C dxy 69 2.403679 3 N px
94 2.108057 4 C px 99 2.095885 4 C py
98 2.060538 4 C px 70 1.751823 3 N py
27 -1.614599 1 C dyy 72 1.486118 3 N s
Vector 165 Occ=0.000000D+00 E= 3.572187D+00
MO Center= 1.1D-02, 1.7D-01, 1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.925928 3 N s 155 3.823944 6 N s
69 3.260196 3 N px 10 -3.094028 1 C s
215 2.853660 9 H s 68 2.670552 3 N s
126 -2.644266 5 O s 99 2.285104 4 C py
112 -2.105310 4 C dxy 184 -1.960772 7 N s
Vector 166 Occ=0.000000D+00 E= 3.617937D+00
MO Center= -1.6D-01, -3.2D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.229072 1 C s 97 -3.335807 4 C s
70 2.878394 3 N py 99 2.178923 4 C py
215 2.026197 9 H s 184 1.650173 7 N s
7 -1.596081 1 C px 69 1.580929 3 N px
12 1.457261 1 C py 29 -1.336565 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.665178D+00
MO Center= 1.1D-01, -1.2D-01, 6.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.119117 2 O s 184 -4.954550 7 N s
159 4.144461 6 N s 126 -3.653679 5 O s
188 -3.513936 7 N s 10 3.350180 1 C s
155 3.309326 6 N s 25 -3.265260 1 C dxy
12 3.180718 1 C py 185 2.302375 7 N px
Vector 168 Occ=0.000000D+00 E= 3.676001D+00
MO Center= 4.7D-02, 6.3D-02, 2.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.387960 1 C s 184 -3.675052 7 N s
188 -2.913642 7 N s 159 2.892930 6 N s
39 2.671591 2 O s 126 -2.395829 5 O s
155 2.352075 6 N s 12 2.110024 1 C py
25 -1.576105 1 C dxy 185 1.574476 7 N px
Vector 169 Occ=0.000000D+00 E= 3.699978D+00
MO Center= -3.1D-01, 1.3D-02, -2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.253223 2 O s 10 -2.807990 1 C s
126 2.092020 5 O s 8 2.014917 1 C py
25 -1.722911 1 C dxy 95 -1.637292 4 C py
215 1.641360 9 H s 68 -1.589694 3 N s
97 -1.511341 4 C s 85 -1.340696 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.756866D+00
MO Center= -2.9D-01, -2.6D+00, 2.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.201651 8 H pz 213 -0.706245 8 H pz
26 0.568060 1 C dxz 69 -0.364547 3 N px
184 -0.329815 7 N s 215 -0.325278 9 H s
46 0.317534 2 O pz 17 -0.311154 1 C pz
191 0.303251 7 N pz 57 0.296264 2 O dyz
Vector 171 Occ=0.000000D+00 E= 3.790285D+00
MO Center= -2.2D-01, 3.7D-01, -2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -1.845649 6 N s 97 1.774279 4 C s
159 -1.352581 6 N s 99 -1.281267 4 C py
156 1.194244 6 N px 184 1.186371 7 N s
126 1.167199 5 O s 25 0.995591 1 C dxy
39 -0.817116 2 O s 115 0.756757 4 C dyz
Vector 172 Occ=0.000000D+00 E= 3.833907D+00
MO Center= -2.5D-01, 2.0D-02, -1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.714721 3 N s 97 -4.679008 4 C s
99 4.694700 4 C py 69 4.173960 3 N px
155 4.147456 6 N s 126 -4.113475 5 O s
10 -3.729681 1 C s 72 3.443997 3 N s
156 -2.458457 6 N px 12 -2.326336 1 C py
Vector 173 Occ=0.000000D+00 E= 3.927261D+00
MO Center= 3.3D-01, 3.7D-01, 2.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.531046 7 N s 97 2.834447 4 C s
39 -2.808704 2 O s 12 -2.240746 1 C py
10 -2.217959 1 C s 188 2.028656 7 N s
111 -1.820996 4 C dxx 93 -1.648391 4 C s
112 -1.645073 4 C dxy 226 -1.645374 10 H s
Vector 174 Occ=0.000000D+00 E= 3.962353D+00
MO Center= 1.0D+00, -1.7D-01, 1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.200689 4 C s 99 -1.643273 4 C py
155 -1.490365 6 N s 126 1.250134 5 O s
156 1.187452 6 N px 183 -1.099959 7 N pz
68 -1.041467 3 N s 72 -0.999977 3 N s
157 1.003365 6 N py 225 -0.932955 10 H s
Vector 175 Occ=0.000000D+00 E= 4.036132D+00
MO Center= -3.5D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.447553 3 N s 184 -3.154662 7 N s
155 2.844790 6 N s 99 2.171450 4 C py
11 2.033594 1 C px 70 -1.959917 3 N py
12 -1.914420 1 C py 188 -1.814990 7 N s
69 1.678468 3 N px 97 -1.490645 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052199D+00
MO Center= -5.0D-01, 1.8D-01, -3.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.827422 3 N s 25 1.485775 1 C dxy
39 -1.480010 2 O s 216 1.372398 9 H s
73 1.320528 3 N px 69 1.176736 3 N px
71 1.180966 3 N pz 12 -1.166416 1 C py
97 -0.917579 4 C s 226 -0.897824 10 H s
Vector 177 Occ=0.000000D+00 E= 4.070013D+00
MO Center= -3.4D-01, -1.8D-01, -1.5D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.443664 1 C dxy 10 1.908160 1 C s
68 -1.682772 3 N s 97 1.541520 4 C s
155 -1.449468 6 N s 39 -1.422620 2 O s
226 -1.403883 10 H s 156 1.293285 6 N px
14 1.190426 1 C s 99 -1.194441 4 C py
Vector 178 Occ=0.000000D+00 E= 4.099656D+00
MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.515209 3 N s 155 1.453563 6 N s
12 -1.335592 1 C py 156 -1.321580 6 N px
98 -1.288222 4 C px 158 -1.255280 6 N pz
39 -1.228830 2 O s 99 1.188227 4 C py
154 1.074094 6 N pz 126 -1.059249 5 O s
Vector 179 Occ=0.000000D+00 E= 4.126144D+00
MO Center= 2.9D-01, 1.5D-01, 3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.228728 7 N s 157 2.711000 6 N py
39 -2.190924 2 O s 12 -1.939159 1 C py
98 -1.891992 4 C px 70 -1.515045 3 N py
186 1.409431 7 N py 25 1.358588 1 C dxy
82 -1.219754 3 N dxx 188 1.196646 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174148D+00
MO Center= -4.5D-01, -9.4D-01, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.830469 3 N s 99 3.845990 4 C py
184 -3.486064 7 N s 155 3.393622 6 N s
159 3.258259 6 N s 126 -3.135357 5 O s
97 -2.936058 4 C s 188 -2.579579 7 N s
72 2.091362 3 N s 11 1.863145 1 C px
Vector 181 Occ=0.000000D+00 E= 4.220707D+00
MO Center= 4.4D-01, 1.7D-01, 7.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.836906 6 N s 68 3.307879 3 N s
184 2.155133 7 N s 93 -2.079895 4 C s
114 -2.014693 4 C dyy 69 1.919781 3 N px
111 -1.926028 4 C dxx 156 -1.910731 6 N px
101 1.873341 4 C s 159 -1.829192 6 N s
Vector 182 Occ=0.000000D+00 E= 4.315090D+00
MO Center= 3.5D-03, -4.3D-01, 7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.196683 3 N s 97 -3.677060 4 C s
69 2.825966 3 N px 70 -2.499563 3 N py
11 2.449872 1 C px 155 2.333693 6 N s
39 2.307342 2 O s 10 -2.116600 1 C s
72 2.005580 3 N s 98 -1.879340 4 C px
Vector 183 Occ=0.000000D+00 E= 4.324183D+00
MO Center= -4.2D-01, 1.7D-01, -3.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.625865 4 C s 68 -3.972108 3 N s
114 3.131041 4 C dyy 156 3.057814 6 N px
69 -2.953556 3 N px 99 -2.693563 4 C py
155 -2.676094 6 N s 184 -2.135522 7 N s
11 1.888778 1 C px 39 1.663778 2 O s
Vector 184 Occ=0.000000D+00 E= 4.868566D+00
MO Center= 9.5D-02, -4.3D-02, 4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.316054 3 N dyz 167 0.910523 6 N dyz
86 -0.900801 3 N dyz 196 0.823696 7 N dyz
173 -0.782602 6 N dyz 184 -0.738076 7 N s
194 0.719327 7 N dxz 202 -0.694010 7 N dyz
200 -0.548872 7 N dxz 11 0.511226 1 C px
Vector 185 Occ=0.000000D+00 E= 4.905421D+00
MO Center= 1.0D+00, 1.2D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.173609 6 N dxz 194 1.022532 7 N dxz
167 -0.999896 6 N dyz 184 -0.908464 7 N s
171 -0.880041 6 N dxz 200 -0.739209 7 N dxz
155 -0.733817 6 N s 173 0.681765 6 N dyz
69 -0.578616 3 N px 98 0.537565 4 C px
Vector 186 Occ=0.000000D+00 E= 4.914230D+00
MO Center= 6.3D-01, -5.7D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.649660 7 N s 6 -3.157072 1 C s
24 -2.556993 1 C dxx 27 -2.045742 1 C dyy
185 -1.972528 7 N px 181 -1.894594 7 N px
68 -1.848410 3 N s 7 -1.683565 1 C px
198 1.677607 7 N dxx 10 1.551927 1 C s
Vector 187 Occ=0.000000D+00 E= 4.950861D+00
MO Center= 6.4D-01, -6.3D-01, 1.7D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.588965 7 N dyz 202 -1.221445 7 N dyz
10 -0.778476 1 C s 194 -0.781687 7 N dxz
80 -0.643208 3 N dyz 86 0.627753 3 N dyz
200 0.541715 7 N dxz 28 0.534669 1 C dyz
68 0.471132 3 N s 187 -0.464734 7 N pz
Vector 188 Occ=0.000000D+00 E= 4.974857D+00
MO Center= 1.1D-01, 1.1D-01, 2.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.163593 4 C s 10 2.974885 1 C s
155 2.588755 6 N s 184 -2.313870 7 N s
93 1.534644 4 C s 66 -1.340184 3 N py
95 -1.237997 4 C py 83 -1.169157 3 N dxy
157 -1.166676 6 N py 6 -1.143240 1 C s
Vector 189 Occ=0.000000D+00 E= 5.000362D+00
MO Center= 1.9D-01, 2.9D-01, 3.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.582328 1 C s 167 1.176692 6 N dyz
97 -1.140949 4 C s 80 -0.985207 3 N dyz
173 -0.972546 6 N dyz 86 0.810946 3 N dyz
84 0.675954 3 N dxz 155 0.675895 6 N s
78 -0.661544 3 N dxz 184 -0.660484 7 N s
Vector 190 Occ=0.000000D+00 E= 5.030291D+00
MO Center= -7.5D-01, -6.4D-02, -8.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.551450 3 N dxz 84 -1.423255 3 N dxz
68 -1.054206 3 N s 184 -1.041284 7 N s
10 1.026588 1 C s 69 -0.848728 3 N px
80 -0.674826 3 N dyz 86 0.595874 3 N dyz
28 0.560063 1 C dyz 115 -0.540921 4 C dyz
Vector 191 Occ=0.000000D+00 E= 5.072325D+00
MO Center= 6.1D-01, 2.9D-02, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.368826 6 N dxz 171 -1.283080 6 N dxz
10 1.132589 1 C s 68 -1.133948 3 N s
200 1.014854 7 N dxz 194 -1.004334 7 N dxz
184 -0.886969 7 N s 26 0.681428 1 C dxz
155 -0.604097 6 N s 78 0.569784 3 N dxz
Vector 192 Occ=0.000000D+00 E= 5.090920D+00
MO Center= 1.6D-01, 3.3D-01, 2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.154127 3 N s 184 3.765768 7 N s
97 -2.553666 4 C s 188 -2.429904 7 N s
157 2.281712 6 N py 10 -2.251383 1 C s
159 2.245761 6 N s 186 1.875791 7 N py
126 1.530805 5 O s 155 -1.504419 6 N s
Vector 193 Occ=0.000000D+00 E= 5.109249D+00
MO Center= -7.3D-01, -1.4D+00, 6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.295451 2 O pz 34 -1.050916 2 O pz
155 -0.987056 6 N s 42 -0.834055 2 O pz
10 0.794068 1 C s 84 -0.718129 3 N dxz
78 0.702153 3 N dxz 188 -0.642385 7 N s
184 -0.607903 7 N s 25 0.527460 1 C dxy
Vector 194 Occ=0.000000D+00 E= 5.121745D+00
MO Center= -1.6D-01, 2.2D-01, -2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.633260 7 N s 10 2.563534 1 C s
155 -1.801444 6 N s 215 1.659440 9 H s
65 1.184580 3 N px 82 -1.059881 3 N dxx
25 1.017170 1 C dxy 97 0.947701 4 C s
6 -0.859241 1 C s 69 0.838040 3 N px
Vector 195 Occ=0.000000D+00 E= 5.154508D+00
MO Center= 6.6D-01, 1.2D-01, 1.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.511015 3 N s 170 2.201478 6 N dxy
157 -1.982694 6 N py 155 -1.939974 6 N s
126 -1.771919 5 O s 101 -1.742399 4 C s
14 1.659914 1 C s 39 1.545544 2 O s
98 1.535129 4 C px 93 1.396341 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206060D+00
MO Center= -2.7D-01, 2.1D+00, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.457874 5 O pz 121 -1.178422 5 O pz
129 -0.866963 5 O pz 184 -0.774242 7 N s
68 -0.629716 3 N s 133 0.500716 5 O pz
104 -0.472330 4 C pz 171 0.461052 6 N dxz
155 0.406774 6 N s 84 -0.399317 3 N dxz
Vector 197 Occ=0.000000D+00 E= 5.228228D+00
MO Center= 1.5D-01, 8.7D-02, 3.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.607881 7 N s 68 2.110853 3 N s
126 1.951919 5 O s 12 -1.883813 1 C py
170 -1.851307 6 N dxy 185 -1.779962 7 N px
83 -1.595803 3 N dxy 199 -1.498507 7 N dxy
6 -1.366041 1 C s 11 -1.359485 1 C px
Vector 198 Occ=0.000000D+00 E= 5.276710D+00
MO Center= 6.9D-01, -1.9D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.818839 6 N s 184 -5.725000 7 N s
186 -2.365420 7 N py 39 1.950238 2 O s
12 1.917760 1 C py 159 -1.760971 6 N s
11 1.718684 1 C px 199 1.593391 7 N dxy
193 -1.318920 7 N dxy 97 -1.223380 4 C s
Vector 199 Occ=0.000000D+00 E= 5.296899D+00
MO Center= -4.6D-01, -3.8D-02, -4.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.714420 6 N s 188 -3.487504 7 N s
101 -3.318345 4 C s 155 -3.166951 6 N s
68 -3.135328 3 N s 83 -2.930689 3 N dxy
14 2.853303 1 C s 99 -2.159926 4 C py
93 1.998917 4 C s 186 1.657711 7 N py
Vector 200 Occ=0.000000D+00 E= 5.327552D+00
MO Center= 5.7D-01, 2.1D-01, 9.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.373053 6 N s 184 -2.198448 7 N s
99 1.879728 4 C py 126 -1.434811 5 O s
156 -1.248755 6 N px 130 -1.021582 5 O s
98 -0.989872 4 C px 186 -0.970881 7 N py
170 -0.961666 6 N dxy 112 0.948635 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.393529D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.126085 7 N s 10 1.998882 1 C s
159 1.595857 6 N s 14 1.362509 1 C s
216 -1.210087 9 H s 6 -1.113753 1 C s
85 1.105822 3 N dyy 73 -1.094567 3 N px
101 -1.087099 4 C s 24 -1.075339 1 C dxx
Vector 202 Occ=0.000000D+00 E= 5.592835D+00
MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.566979 7 N s 155 -3.801514 6 N s
159 2.964391 6 N s 188 -2.665584 7 N s
25 2.647090 1 C dxy 180 -1.903869 7 N s
97 -1.768480 4 C s 101 -1.711897 4 C s
225 1.692248 10 H s 203 -1.468149 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.752636D+00
MO Center= 2.4D-03, 3.1D-01, -4.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.751920 7 N s 159 -2.588403 6 N s
72 2.424417 3 N s 215 2.409966 9 H s
112 -2.344071 4 C dxy 65 1.759115 3 N px
225 -1.725210 10 H s 152 1.711156 6 N px
69 1.461044 3 N px 68 -1.400634 3 N s
Vector 204 Occ=0.000000D+00 E= 5.792928D+00
MO Center= 2.9D-01, 2.2D-01, 4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.952923 4 C s 114 -1.636209 4 C dyy
126 1.434826 5 O s 156 1.393916 6 N px
99 -1.375873 4 C py 82 1.155429 3 N dxx
159 -1.148263 6 N s 12 1.118698 1 C py
226 -1.112511 10 H s 170 1.103971 6 N dxy
Vector 205 Occ=0.000000D+00 E= 5.799459D+00
MO Center= -3.7D-01, -9.8D-01, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.145730 7 N s 112 -2.065140 4 C dxy
68 1.973682 3 N s 69 1.690113 3 N px
10 -1.604215 1 C s 12 -1.569051 1 C py
25 -1.443232 1 C dxy 72 1.442064 3 N s
36 1.432241 2 O px 159 -1.397957 6 N s
Vector 206 Occ=0.000000D+00 E= 5.962286D+00
MO Center= -1.6D-01, -5.8D-01, 6.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.558138 6 N s 27 -2.147675 1 C dyy
68 1.784279 3 N s 7 1.611173 1 C px
112 1.444945 4 C dxy 11 1.413999 1 C px
114 -1.410149 4 C dyy 184 -1.411262 7 N s
72 1.320449 3 N s 170 1.300174 6 N dxy
Vector 207 Occ=0.000000D+00 E= 5.995979D+00
MO Center= -6.4D-02, 3.3D-01, -1.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.711426 3 N s 215 -3.310367 9 H s
225 2.884697 10 H s 155 -2.480963 6 N s
82 2.140477 3 N dxx 170 -1.762408 6 N dxy
159 1.632271 6 N s 156 -1.548037 6 N px
221 -1.507260 9 H px 72 -1.497457 3 N s
Vector 208 Occ=0.000000D+00 E= 6.283432D+00
MO Center= -5.9D-01, -1.4D+00, 8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.518824 1 C dxy 37 -2.000272 2 O py
8 -1.572085 1 C py 27 1.431449 1 C dyy
54 -1.355158 2 O dxy 7 -1.235975 1 C px
93 1.239537 4 C s 155 -1.211510 6 N s
101 -1.175968 4 C s 33 1.132907 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614409D+00
MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.518560 4 C dyy 95 2.873371 4 C py
124 2.381588 5 O py 93 2.084760 4 C s
25 -1.772664 1 C dxy 143 -1.702133 5 O dyy
155 -1.678971 6 N s 126 -1.633980 5 O s
112 -1.531045 4 C dxy 128 1.483157 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841824D+00
MO Center= -4.2D-01, 1.7D+00, -1.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.695574 5 O dxz 142 -0.882311 5 O dxz
49 0.614467 2 O dxz 113 0.428793 4 C dxz
138 0.400231 5 O dyz 51 -0.380177 2 O dyz
55 -0.362892 2 O dxz 134 -0.255896 5 O dxx
57 0.228040 2 O dyz 139 0.221663 5 O dzz
Vector 211 Occ=0.000000D+00 E= 6.863959D+00
MO Center= -8.3D-01, -1.5D+00, 4.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.602487 2 O dxz 55 -0.969476 2 O dxz
136 -0.728128 5 O dxz 51 -0.608610 2 O dyz
142 0.390057 5 O dxz 57 0.380933 2 O dyz
26 0.331867 1 C dxz 52 0.328433 2 O dzz
28 -0.283534 1 C dyz 47 -0.268364 2 O dxx
Vector 212 Occ=0.000000D+00 E= 6.910377D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.417106 4 C dyy 126 -0.999878 5 O s
134 -0.925787 5 O dxx 95 0.884353 4 C py
112 -0.869370 4 C dxy 139 0.868244 5 O dzz
93 0.678743 4 C s 99 0.677897 4 C py
124 0.656911 5 O py 159 0.654410 6 N s
Vector 213 Occ=0.000000D+00 E= 6.931012D+00
MO Center= -9.1D-01, -2.1D+00, 9.1D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.794618 2 O dyz 57 -1.212718 2 O dyz
49 0.781959 2 O dxz 28 -0.628794 1 C dyz
55 -0.516059 2 O dxz 26 -0.445326 1 C dxz
42 -0.345251 2 O pz 215 0.272229 9 H s
84 0.240852 3 N dxz 48 -0.213475 2 O dxy
Vector 214 Occ=0.000000D+00 E= 7.087428D+00
MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.914830 5 O dyz 144 -1.423139 5 O dyz
115 -1.018452 4 C dyz 129 0.530481 5 O pz
135 -0.334427 5 O dxy 136 -0.330618 5 O dxz
171 0.268452 6 N dxz 141 0.252231 5 O dxy
142 0.247505 5 O dxz 84 -0.233711 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.182052D+00
MO Center= -9.0D-01, -2.0D+00, 8.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.540008 2 O s 40 1.887762 2 O px
27 -1.652388 1 C dyy 205 -1.598191 8 H s
184 1.433742 7 N s 47 -1.059162 2 O dxx
25 1.038659 1 C dxy 6 -1.018225 1 C s
159 -0.966878 6 N s 58 -0.936853 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.294306D+00
MO Center= -6.9D-01, -4.3D-01, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.130393 2 O s 126 3.104588 5 O s
41 1.476553 2 O py 159 -1.467215 6 N s
128 -1.441444 5 O py 24 -1.356718 1 C dxx
114 -1.283202 4 C dyy 111 -1.265516 4 C dxx
6 -1.156917 1 C s 25 -1.125113 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308480D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.647105 4 C dxy 135 -1.802826 5 O dxy
141 1.717653 5 O dxy 127 -0.995452 5 O px
184 -0.909489 7 N s 151 0.679455 6 N s
159 0.656390 6 N s 111 -0.635050 4 C dxx
64 -0.587036 3 N s 169 0.570214 6 N dxx
Vector 218 Occ=0.000000D+00 E= 7.360621D+00
MO Center= -6.0D-01, 2.3D-01, -7.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.951879 5 O s 39 5.466071 2 O s
99 2.766036 4 C py 114 2.666699 4 C dyy
12 2.545868 1 C py 128 2.538735 5 O py
184 -1.666150 7 N s 93 1.495547 4 C s
24 -1.457423 1 C dxx 6 -1.347674 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445518D+00
MO Center= -8.9D-01, -1.8D+00, 6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.160893 7 N s 126 2.884531 5 O s
159 -2.722063 6 N s 101 2.574006 4 C s
41 -2.472922 2 O py 54 -2.265248 2 O dxy
11 -2.222882 1 C px 14 -2.216326 1 C s
184 2.069433 7 N s 48 1.967486 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782151D+00
MO Center= -2.8D-01, -7.8D-01, 6.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.209422 1 C s 6 5.572723 1 C s
97 3.509631 4 C s 18 -3.081713 1 C dxx
23 -3.082944 1 C dzz 21 -3.047590 1 C dyy
24 -2.961008 1 C dxx 27 -2.935866 1 C dyy
29 -2.896373 1 C dzz 2 -1.755966 1 C s
Vector 221 Occ=0.000000D+00 E= 8.874870D+00
MO Center= -1.2D-01, 1.1D+00, -9.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.057634 4 C s 93 5.458427 4 C s
159 -3.575327 6 N s 114 -3.204380 4 C dyy
188 3.093488 7 N s 108 -3.059437 4 C dyy
110 -3.019453 4 C dzz 105 -2.990000 4 C dxx
116 -2.846756 4 C dzz 111 -2.791512 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273141D+01
MO Center= 1.0D+00, -2.1D-01, 2.0D-01, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.187860 7 N s 155 -5.952500 6 N s
188 -5.039272 7 N s 180 4.918043 7 N s
159 4.485374 6 N s 151 -3.842310 6 N s
14 2.712561 1 C s 197 -2.505725 7 N dzz
192 -2.492393 7 N dxx 195 -2.432995 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281460D+01
MO Center= -9.7D-01, 1.6D-01, -1.4D-01, r^2= 5.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.668045 3 N s 64 6.406411 3 N s
81 -3.269895 3 N dzz 79 -3.223019 3 N dyy
76 -3.194073 3 N dxx 82 -3.045620 3 N dxx
85 -2.951981 3 N dyy 87 -2.806310 3 N dzz
72 -2.007378 3 N s 60 -1.880015 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288208D+01
MO Center= 1.0D+00, 3.8D-02, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.300456 6 N s 151 5.214700 6 N s
180 4.595247 7 N s 184 3.888012 7 N s
166 -2.546413 6 N dyy 168 -2.502745 6 N dzz
163 -2.461771 6 N dxx 172 -2.173568 6 N dyy
195 -2.126131 7 N dyy 169 -2.103275 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767229D+01
MO Center= -8.6D-01, -1.6D+00, 5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.174406 2 O s 39 6.138621 2 O s
47 -3.113125 2 O dxx 50 -3.105305 2 O dyy
52 -3.120161 2 O dzz 122 2.820154 5 O s
56 -2.638424 2 O dyy 58 -2.616872 2 O dzz
43 -2.602256 2 O s 53 -2.606493 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777567D+01
MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.968697 5 O s 122 6.935884 5 O s
39 -3.243262 2 O s 137 -3.126525 5 O dyy
134 -3.105446 5 O dxx 139 -3.112268 5 O dzz
99 -3.019255 4 C py 140 -2.774743 5 O dxx
145 -2.760839 5 O dzz 155 -2.711310 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579021D+01
MO Center= -1.0D-01, 1.1D+00, -9.7D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.395419 4 C s 93 5.094166 4 C s
89 -4.508517 4 C s 159 -4.029689 6 N s
111 -3.358341 4 C dxx 116 -3.349608 4 C dzz
114 -3.264380 4 C dyy 188 3.277558 7 N s
110 -2.840551 4 C dzz 105 -2.748958 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.587595D+01
MO Center= -2.9D-01, -8.8D-01, 7.4D-02, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.799709 1 C s 6 5.260499 1 C s
2 -4.520345 1 C s 97 3.614560 4 C s
29 -3.324373 1 C dzz 27 -3.225293 1 C dyy
24 -3.151911 1 C dxx 23 -2.851500 1 C dzz
18 -2.734160 1 C dxx 21 -2.719599 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024453D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.920624 7 N s 180 4.266355 7 N s
188 -3.751633 7 N s 176 -3.548781 7 N s
68 3.268585 3 N s 155 3.121051 6 N s
151 2.586735 6 N s 201 -2.206338 7 N dyy
203 -2.144695 7 N dzz 175 2.112488 7 N s
Vector 230 Occ=0.000000D+00 E= 5.117876D+01
MO Center= 7.6D-01, 5.4D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.280051 6 N s 184 -6.924733 7 N s
188 5.271992 7 N s 159 -4.906511 6 N s
68 3.891243 3 N s 147 -3.243655 6 N s
151 3.167644 6 N s 180 -2.740292 7 N s
176 2.657223 7 N s 101 2.636003 4 C s
Vector 231 Occ=0.000000D+00 E= 5.133931D+01
MO Center= -4.3D-01, 2.8D-01, -6.5D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.097146 3 N s 155 -4.364443 6 N s
64 4.141707 3 N s 159 3.928661 6 N s
60 -3.859606 3 N s 82 -2.911756 3 N dxx
72 -2.858132 3 N s 85 -2.733640 3 N dyy
87 -2.545412 3 N dzz 151 -2.529274 6 N s
Vector 232 Occ=0.000000D+00 E= 6.707035D+01
MO Center= -5.8D-01, 6.1D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.723390 5 O s 122 3.977548 5 O s
39 3.614030 2 O s 35 3.361446 2 O s
118 -3.371208 5 O s 31 -2.737436 2 O s
117 2.109775 5 O s 43 -1.981445 2 O s
140 -1.985507 5 O dxx 145 -1.982139 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741747D+01
MO Center= -7.0D-01, -3.4D-01, -4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.856663 2 O s 126 -5.875703 5 O s
35 3.974995 2 O s 31 -3.398888 2 O s
122 -3.054046 5 O s 184 -3.055434 7 N s
118 2.750656 5 O s 99 2.715457 4 C py
155 2.576024 6 N s 30 2.115924 2 O s
center of mass
--------------
x = -0.19923087 y = 0.11053950 z = 0.01503108
moments of inertia (a.u.)
------------------
796.475198437016 -71.408879394633 -27.347254936234
-71.408879394633 249.311450499391 63.965899036177
-27.347254936234 63.965899036177 1025.835580284811
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.047740 5.145256 5.145256 -10.338253
1 0 1 0 -1.290609 -2.719380 -2.719380 4.148151
1 0 0 1 0.128844 -0.411777 -0.411777 0.952399
2 2 0 0 -25.446916 -80.656758 -80.656758 135.866600
2 1 1 0 2.253791 -18.197516 -18.197516 38.648824
2 1 0 1 -0.005610 -7.321677 -7.321677 14.637743
2 0 2 0 -33.173263 -221.685982 -221.685982 410.198701
2 0 1 1 0.343858 16.734668 16.734668 -33.125478
2 0 0 2 -30.203892 -17.726196 -17.726196 5.248499
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561930 -1.840587 0.155056 -0.001001 0.000650 0.001744
2 O -1.748863 -4.062083 0.185189 0.000343 -0.000772 -0.000779
3 N -1.893497 0.320265 -0.265726 0.000736 -0.001119 -0.001237
4 C -0.187898 2.351451 -0.200439 0.000266 0.000907 -0.001011
5 O -0.635136 4.570137 -0.465660 -0.000094 -0.000307 0.000531
6 N 2.043565 1.136443 0.261199 -0.000252 -0.000313 0.000607
7 N 1.816851 -1.468923 0.443999 0.000633 0.000320 -0.000226
8 H -0.510910 -5.354575 0.520148 -0.000375 0.000318 0.000016
9 H -3.778467 0.506023 -0.398341 -0.000303 0.000374 0.000644
10 H 3.753653 1.952591 0.270359 0.000047 -0.000058 -0.000290
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 13.86 |
----------------------------------------
| WALL | 0.01 | 13.87 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 21 -392.70905860 -3.3D-05 0.00053 0.00020 0.00619 0.01983 2234.2
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33293 0.00040
2 Stretch 1 3 1.36148 -0.00040
3 Stretch 1 7 1.28321 0.00053
4 Stretch 2 8 0.96352 -0.00047
5 Stretch 3 4 1.40397 0.00034
6 Stretch 3 9 1.00477 0.00029
7 Stretch 4 5 1.20589 -0.00034
8 Stretch 4 6 1.36655 0.00004
9 Stretch 6 7 1.38729 -0.00018
10 Stretch 6 10 1.00273 0.00001
11 Bend 1 2 8 107.93083 0.00003
12 Bend 1 3 4 107.83373 0.00012
13 Bend 1 3 9 127.40093 0.00006
14 Bend 1 7 6 103.22913 0.00000
15 Bend 2 1 3 119.92049 0.00008
16 Bend 2 1 7 126.58374 0.00002
17 Bend 3 1 7 113.48228 -0.00010
18 Bend 3 4 5 128.05044 -0.00001
19 Bend 3 4 6 101.51928 -0.00009
20 Bend 4 3 9 124.40390 -0.00019
21 Bend 4 6 7 113.91126 0.00007
22 Bend 4 6 10 125.31355 -0.00004
23 Bend 5 4 6 130.42706 0.00011
24 Bend 7 6 10 120.38145 -0.00004
25 Torsion 1 3 4 5 -179.26310 0.00017
26 Torsion 1 3 4 6 0.13386 0.00004
27 Torsion 1 7 6 4 -1.50131 -0.00007
28 Torsion 1 7 6 10 -174.67293 0.00000
29 Torsion 2 1 3 4 -179.89197 0.00017
30 Torsion 2 1 3 9 6.82677 0.00035
31 Torsion 2 1 7 6 -179.78549 -0.00018
32 Torsion 3 1 2 8 -179.55275 -0.00010
33 Torsion 3 1 7 6 1.56306 0.00010
34 Torsion 3 4 6 7 0.83294 0.00003
35 Torsion 3 4 6 10 173.61194 -0.00005
36 Torsion 4 3 1 7 -1.14134 -0.00009
37 Torsion 5 4 3 9 -5.73100 0.00001
38 Torsion 5 4 6 7 -179.79089 -0.00011
39 Torsion 5 4 6 10 -7.01190 -0.00019
40 Torsion 6 4 3 9 173.66596 -0.00012
41 Torsion 7 1 2 8 1.87434 0.00020
42 Torsion 7 1 3 9 -174.42260 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2235.4
Time prior to 1st pass: 2235.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7088229486 -6.95D+02 3.41D-04 1.70D-03 2242.3
d= 0,ls=0.0,diis 2 -392.7090884109 -2.65D-04 4.48D-05 4.58D-05 2249.2
d= 0,ls=0.0,diis 3 -392.7091003680 -1.20D-05 7.48D-06 1.63D-06 2256.1
d= 0,ls=0.0,diis 4 -392.7091007060 -3.38D-07 2.98D-06 9.81D-07 2263.1
Total DFT energy = -392.709100705978
One electron energy = -1134.670687775513
Coulomb energy = 488.999136372812
Exchange-Corr. energy = -49.824576552589
Nuclear repulsion energy = 302.787027249311
Numeric. integr. density = 51.999986662294
Total iterative time = 27.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970444D+01
MO Center= -9.3D-01, -2.1D+00, 1.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025259 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960238D+01
MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464457 5 O s
126 0.029925 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482386D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458881 6 N s
155 0.039714 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481972D+01
MO Center= -1.0D+00, 1.7D-01, -1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458889 3 N s
68 0.038164 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479207D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.041043 7 N s 188 -0.029126 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069546D+01
MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453216 1 C s
10 0.069872 1 C s 6 0.028102 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069089D+01
MO Center= -9.9D-02, 1.2D+00, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566501 4 C s 89 0.453285 4 C s
97 0.068673 4 C s 93 0.026715 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260607D+00
MO Center= -4.6D-01, -1.4D+00, 9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404293 2 O s 39 0.249784 2 O s
6 0.212141 1 C s 64 0.153719 3 N s
180 0.143123 7 N s 31 -0.138011 2 O s
151 0.129312 6 N s 10 0.099046 1 C s
93 0.091321 4 C s 2 -0.088585 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209681D+00
MO Center= -1.2D-01, 1.4D-01, -1.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.274378 2 O s 151 -0.231167 6 N s
122 -0.223330 5 O s 93 -0.209215 4 C s
39 0.198670 2 O s 126 -0.171901 5 O s
64 -0.164481 3 N s 180 -0.131038 7 N s
97 -0.095532 4 C s 31 -0.093719 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147547D+00
MO Center= -2.9D-02, 1.2D+00, -9.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397208 5 O s 126 0.264538 5 O s
180 -0.198206 7 N s 151 -0.163424 6 N s
118 -0.136803 5 O s 35 0.125004 2 O s
93 0.115725 4 C s 95 0.113557 4 C py
91 0.096319 4 C py 6 -0.089135 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047876D+00
MO Center= -3.4D-01, 1.2D-01, -2.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419627 3 N s 151 -0.235099 6 N s
68 0.183929 3 N s 180 -0.172354 7 N s
60 -0.144153 3 N s 155 -0.123865 6 N s
184 -0.097626 7 N s 59 -0.092869 3 N s
147 0.082871 6 N s 6 0.075674 1 C s
Vector 12 Occ=2.000000D+00 E=-9.401994D-01
MO Center= 5.3D-01, 3.0D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301191 6 N s 180 -0.297969 7 N s
6 -0.216329 1 C s 122 -0.139938 5 O s
155 0.138941 6 N s 93 0.135584 4 C s
184 -0.119883 7 N s 35 0.112420 2 O s
147 -0.101155 6 N s 176 0.100523 7 N s
Vector 13 Occ=2.000000D+00 E=-7.754892D-01
MO Center= -2.0D-01, -3.9D-01, 3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.212802 4 C s 37 -0.179338 2 O py
66 0.153983 3 N py 152 -0.140396 6 N px
6 -0.137602 1 C s 7 0.130299 1 C px
33 -0.120778 2 O py 41 -0.117927 2 O py
225 -0.116856 10 H s 151 -0.114616 6 N s
Vector 14 Occ=2.000000D+00 E=-7.562502D-01
MO Center= -3.0D-01, -1.6D-01, 1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.237559 1 C s 180 -0.167907 7 N s
65 0.156699 3 N px 93 0.152249 4 C s
215 -0.145554 9 H s 37 0.140784 2 O py
64 -0.139221 3 N s 152 -0.129421 6 N px
68 -0.114897 3 N s 153 0.114019 6 N py
Vector 15 Occ=2.000000D+00 E=-6.633843D-01
MO Center= -2.9D-01, -4.3D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197472 1 C py 66 -0.156345 3 N py
93 -0.149532 4 C s 182 0.147455 7 N py
153 -0.143680 6 N py 65 0.128838 3 N px
4 0.128022 1 C py 37 -0.128612 2 O py
126 0.123334 5 O s 215 -0.121173 9 H s
Vector 16 Occ=2.000000D+00 E=-6.349798D-01
MO Center= -1.1D-01, -6.5D-01, 7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.214583 2 O py 153 -0.162555 6 N py
66 0.145967 3 N py 33 0.144257 2 O py
41 0.142960 2 O py 205 -0.133902 8 H s
8 -0.125872 1 C py 93 0.114984 4 C s
94 -0.111144 4 C px 149 -0.106597 6 N py
Vector 17 Occ=2.000000D+00 E=-6.003349D-01
MO Center= -1.7D-02, 2.6D-01, -3.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.194243 6 N px 65 0.179060 3 N px
225 0.140994 10 H s 94 -0.134918 4 C px
148 0.130365 6 N px 215 -0.129878 9 H s
9 -0.122292 1 C pz 61 0.119049 3 N px
96 -0.114595 4 C pz 156 0.101135 6 N px
Vector 18 Occ=2.000000D+00 E=-5.923830D-01
MO Center= -7.5D-02, 5.5D-02, 2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.145872 1 C pz 67 0.142606 3 N pz
94 -0.141148 4 C px 152 0.141720 6 N px
38 0.129216 2 O pz 65 0.128072 3 N px
154 0.125683 6 N pz 71 0.112995 3 N pz
183 0.112431 7 N pz 42 0.110899 2 O pz
Vector 19 Occ=2.000000D+00 E=-5.334941D-01
MO Center= -5.0D-01, 7.6D-01, -1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265681 5 O s 124 0.252295 5 O py
36 0.221095 2 O px 122 0.206967 5 O s
120 0.178667 5 O py 95 -0.175402 4 C py
40 0.171755 2 O px 128 0.160627 5 O py
32 0.150766 2 O px 93 -0.146566 4 C s
Vector 20 Occ=2.000000D+00 E=-5.118854D-01
MO Center= -4.1D-01, -4.6D-01, 5.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.297826 2 O pz 42 0.260377 2 O pz
34 0.199066 2 O pz 96 -0.179799 4 C pz
125 -0.143385 5 O pz 154 -0.129701 6 N pz
129 -0.122780 5 O pz 92 -0.113454 4 C pz
9 0.112686 1 C pz 158 -0.110410 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.111948D-01
MO Center= -4.5D-01, -3.0D-01, 1.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.271155 2 O px 40 0.212980 2 O px
39 -0.196759 2 O s 32 0.184699 2 O px
124 -0.179066 5 O py 126 -0.148423 5 O s
95 0.130225 4 C py 122 -0.130280 5 O s
35 -0.127039 2 O s 120 -0.127448 5 O py
Vector 22 Occ=2.000000D+00 E=-4.296278D-01
MO Center= 2.0D-01, 4.1D-01, 1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.225438 5 O pz 183 -0.216289 7 N pz
129 0.191015 5 O pz 154 -0.182930 6 N pz
187 -0.177823 7 N pz 38 0.158675 2 O pz
158 -0.154204 6 N pz 121 0.150973 5 O pz
42 0.145604 2 O pz 179 -0.139777 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.258469D-01
MO Center= 7.9D-01, -3.1D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253131 7 N s 181 0.251772 7 N px
185 0.213333 7 N px 184 0.212260 7 N s
177 0.176895 7 N px 182 -0.172630 7 N py
186 -0.152239 7 N py 6 -0.141310 1 C s
123 0.137452 5 O px 151 -0.128247 6 N s
Vector 24 Occ=2.000000D+00 E=-3.944911D-01
MO Center= -5.3D-01, 9.2D-02, -5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.324025 3 N pz 71 0.298101 3 N pz
63 0.208168 3 N pz 38 -0.174517 2 O pz
154 -0.173977 6 N pz 42 -0.163830 2 O pz
158 -0.159808 6 N pz 125 -0.132503 5 O pz
34 -0.116734 2 O pz 129 -0.114974 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.571810D-01
MO Center= -1.2D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.363361 5 O px 127 0.330397 5 O px
119 0.246656 5 O px 184 -0.146916 7 N s
159 -0.144415 6 N s 112 0.143279 4 C dxy
66 0.127937 3 N py 182 0.108014 7 N py
153 -0.093777 6 N py 152 0.089704 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906695D-01
MO Center= 3.1D-01, 2.9D-01, 5.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.244861 6 N pz 154 0.236023 6 N pz
183 -0.228840 7 N pz 187 -0.225253 7 N pz
125 -0.214340 5 O pz 129 -0.198978 5 O pz
9 -0.164184 1 C pz 13 -0.155698 1 C pz
150 0.154126 6 N pz 179 -0.150728 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.150873D-02
MO Center= -6.8D-01, -2.3D+00, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.833067 4 C s 207 -1.715007 8 H s
188 1.540596 7 N s 16 -1.474298 1 C py
14 -1.421749 1 C s 72 1.233640 3 N s
217 -0.970646 9 H s 103 -0.605437 4 C py
73 -0.456318 3 N px 227 -0.449477 10 H s
Vector 28 Occ=0.000000D+00 E= 6.617662D-03
MO Center= 2.8D-01, -4.0D-01, 8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.602319 8 H s 227 -1.483370 10 H s
217 -1.320191 9 H s 16 1.079195 1 C py
188 1.001418 7 N s 160 0.696152 6 N px
161 0.527702 6 N py 226 -0.519639 10 H s
73 -0.483424 3 N px 130 0.455446 5 O s
Vector 29 Occ=0.000000D+00 E= 1.167043D-02
MO Center= 1.9D-01, 4.5D-01, -1.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.184591 9 H s 227 -2.169862 10 H s
188 1.961378 7 N s 14 -1.611441 1 C s
101 1.530771 4 C s 160 1.534198 6 N px
73 1.516088 3 N px 159 -1.476693 6 N s
16 -0.957133 1 C py 216 0.755406 9 H s
Vector 30 Occ=0.000000D+00 E= 4.173590D-02
MO Center= -2.8D-01, -3.9D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.596913 1 C pz 104 0.978653 4 C pz
75 -0.681389 3 N pz 73 0.634143 3 N px
160 0.594074 6 N px 191 -0.433337 7 N pz
216 0.341930 9 H s 16 0.336135 1 C py
226 -0.335572 10 H s 72 0.319235 3 N s
Vector 31 Occ=0.000000D+00 E= 5.156792D-02
MO Center= -9.9D-02, -3.4D-02, 9.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.379153 1 C s 101 5.035244 4 C s
72 -3.448333 3 N s 188 -3.130891 7 N s
97 1.904485 4 C s 10 1.867354 1 C s
217 -1.661442 9 H s 227 -1.583802 10 H s
159 -1.497330 6 N s 73 -1.439462 3 N px
Vector 32 Occ=0.000000D+00 E= 5.984046D-02
MO Center= -1.2D+00, 8.3D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.667252 4 C s 103 -3.665061 4 C py
16 -2.958001 1 C py 159 -2.727901 6 N s
15 -2.416265 1 C px 72 -2.391901 3 N s
130 2.126277 5 O s 43 -2.089459 2 O s
207 -1.892262 8 H s 188 1.467413 7 N s
Vector 33 Occ=0.000000D+00 E= 6.224873D-02
MO Center= 4.3D-01, -3.1D-01, 1.4D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.929495 7 N s 15 -4.273423 1 C px
159 -2.741433 6 N s 16 2.133968 1 C py
72 -2.127707 3 N s 101 1.695166 4 C s
102 1.689732 4 C px 130 -1.602307 5 O s
217 -1.603799 9 H s 103 1.369958 4 C py
Vector 34 Occ=0.000000D+00 E= 7.018736D-02
MO Center= 2.0D-01, -4.1D-01, 5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.996712 4 C s 13 -0.675297 1 C pz
72 -0.578219 3 N s 191 0.551864 7 N pz
159 -0.529984 6 N s 14 0.432526 1 C s
187 0.371821 7 N pz 162 -0.329504 6 N pz
9 -0.326372 1 C pz 104 -0.323777 4 C pz
Vector 35 Occ=0.000000D+00 E= 8.385896D-02
MO Center= -3.6D-01, 3.6D-01, -4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.073144 1 C pz 104 -1.718618 4 C pz
160 -0.761858 6 N px 191 -0.752621 7 N pz
100 0.464996 4 C pz 159 0.437752 6 N s
226 0.407407 10 H s 75 -0.392224 3 N pz
46 -0.381701 2 O pz 162 0.382248 6 N pz
Vector 36 Occ=0.000000D+00 E= 9.144011D-02
MO Center= -2.7D-01, 9.4D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.872257 4 C pz 17 -0.986413 1 C pz
162 -0.768993 6 N pz 133 -0.661227 5 O pz
100 0.580399 4 C pz 75 -0.534056 3 N pz
191 0.524121 7 N pz 102 -0.375497 4 C px
13 0.312002 1 C pz 96 0.281769 4 C pz
Vector 37 Occ=0.000000D+00 E= 9.648216D-02
MO Center= 2.2D-02, -8.0D-01, 6.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.259379 7 N s 72 6.684371 3 N s
14 5.306120 1 C s 159 4.669105 6 N s
16 -4.451939 1 C py 101 -3.858441 4 C s
207 -3.720273 8 H s 103 3.515285 4 C py
43 -3.058902 2 O s 102 2.917597 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089026D-01
MO Center= -1.4D-01, 9.5D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.532948 6 N s 14 8.375275 1 C s
101 -7.782993 4 C s 102 -6.497640 4 C px
72 -3.441414 3 N s 227 3.110873 10 H s
103 3.061416 4 C py 217 -3.030385 9 H s
188 -2.702714 7 N s 15 -2.363114 1 C px
Vector 39 Occ=0.000000D+00 E= 1.179704D-01
MO Center= 8.4D-02, -9.9D-01, 1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.134410 4 C s 14 -17.321172 1 C s
188 11.921500 7 N s 16 -10.622167 1 C py
159 -8.528486 6 N s 103 -7.763482 4 C py
207 -3.227979 8 H s 74 -2.774751 3 N py
190 2.728836 7 N py 161 2.630292 6 N py
Vector 40 Occ=0.000000D+00 E= 1.365774D-01
MO Center= 2.1D-01, 1.7D-01, 1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.541414 6 N s 75 1.221278 3 N pz
188 -1.209792 7 N s 162 -0.994376 6 N pz
161 -0.850198 6 N py 160 -0.819081 6 N px
97 -0.735670 4 C s 73 -0.551343 3 N px
191 -0.526392 7 N pz 190 -0.516407 7 N py
Vector 41 Occ=0.000000D+00 E= 1.383835D-01
MO Center= -2.6D+00, 2.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.650717 6 N s 14 9.531144 1 C s
101 -7.481836 4 C s 16 7.384391 1 C py
73 -6.319035 3 N px 188 -5.959274 7 N s
217 -5.017138 9 H s 72 -4.947326 3 N s
103 3.422955 4 C py 10 3.131109 1 C s
Vector 42 Occ=0.000000D+00 E= 1.440484D-01
MO Center= 1.0D+00, 4.5D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.610022 7 N s 159 -6.919145 6 N s
14 6.876833 1 C s 161 5.278280 6 N py
101 -4.104442 4 C s 190 3.889703 7 N py
160 3.508667 6 N px 72 2.524975 3 N s
227 -2.428958 10 H s 74 1.858252 3 N py
Vector 43 Occ=0.000000D+00 E= 1.530888D-01
MO Center= 1.7D+00, 5.2D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.013176 7 N s 159 -6.730914 6 N s
160 -4.395974 6 N px 190 4.130541 7 N py
227 3.451735 10 H s 73 -3.312928 3 N px
101 -3.011129 4 C s 161 2.477861 6 N py
97 -1.913666 4 C s 16 -1.822249 1 C py
Vector 44 Occ=0.000000D+00 E= 1.725279D-01
MO Center= -4.0D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.912827 4 C s 16 -12.239855 1 C py
14 -9.651251 1 C s 159 -6.681541 6 N s
10 5.251686 1 C s 103 -5.130517 4 C py
188 4.683806 7 N s 207 -4.041872 8 H s
190 3.684500 7 N py 160 -2.474748 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854197D-01
MO Center= 3.7D-01, -5.2D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.831704 4 C s 97 -3.315979 4 C s
15 -2.622783 1 C px 189 2.402103 7 N px
103 -2.388784 4 C py 188 -2.391933 7 N s
160 -2.141699 6 N px 72 -2.057051 3 N s
16 -2.037762 1 C py 43 -1.996342 2 O s
Vector 46 Occ=0.000000D+00 E= 2.003136D-01
MO Center= -1.8D-01, 3.5D-01, 9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.640994 4 C s 72 -4.738668 3 N s
16 -4.109261 1 C py 159 -4.062447 6 N s
14 -3.519601 1 C s 97 3.037386 4 C s
103 -2.681779 4 C py 75 -1.823612 3 N pz
104 1.753535 4 C pz 162 -1.526942 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.008829D-01
MO Center= 1.2D-01, 4.7D-02, -9.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.745283 4 C s 159 -6.512218 6 N s
72 -5.958522 3 N s 16 -5.559962 1 C py
14 -4.696955 1 C s 97 4.222509 4 C s
103 -4.081920 4 C py 188 1.942125 7 N s
162 1.708686 6 N pz 73 -1.599595 3 N px
Vector 48 Occ=0.000000D+00 E= 2.078961D-01
MO Center= 6.4D-01, -8.2D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.809004 7 N pz 162 -2.100993 6 N pz
101 1.821274 4 C s 16 -1.128637 1 C py
17 -1.076775 1 C pz 14 -1.043404 1 C s
75 0.883229 3 N pz 46 -0.694904 2 O pz
187 -0.581593 7 N pz 189 -0.557618 7 N px
Vector 49 Occ=0.000000D+00 E= 2.181420D-01
MO Center= 1.3D-01, -1.1D+00, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.906969 1 C s 72 -8.793463 3 N s
16 6.107993 1 C py 188 -4.177726 7 N s
10 4.100457 1 C s 97 3.747699 4 C s
101 -3.565773 4 C s 206 2.984211 8 H s
159 -2.687931 6 N s 184 1.876540 7 N s
Vector 50 Occ=0.000000D+00 E= 2.294467D-01
MO Center= -5.0D-01, 8.5D-02, -2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.020832 1 C s 74 5.358290 3 N py
16 5.319880 1 C py 15 -3.877767 1 C px
102 3.548841 4 C px 101 -3.184066 4 C s
190 -3.116573 7 N py 160 2.800757 6 N px
161 -2.354472 6 N py 159 -2.284648 6 N s
Vector 51 Occ=0.000000D+00 E= 2.425561D-01
MO Center= -1.7D-01, -4.4D-01, -4.2D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.556532 6 N s 101 -11.260380 4 C s
14 8.301041 1 C s 72 -7.951546 3 N s
16 7.021414 1 C py 190 -6.249755 7 N py
188 -4.964705 7 N s 74 4.159807 3 N py
15 -3.885989 1 C px 43 -3.527795 2 O s
Vector 52 Occ=0.000000D+00 E= 2.482876D-01
MO Center= -1.9D-01, -9.4D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.905677 1 C s 101 -8.480639 4 C s
16 8.359080 1 C py 72 -5.957735 3 N s
161 5.898689 6 N py 10 5.859823 1 C s
188 5.536579 7 N s 159 -3.221951 6 N s
73 -2.946623 3 N px 97 2.597792 4 C s
Vector 53 Occ=0.000000D+00 E= 2.505380D-01
MO Center= -5.6D-01, -1.2D+00, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.015822 6 N s 17 2.856499 1 C pz
188 -2.565161 7 N s 161 -1.964001 6 N py
46 -1.912887 2 O pz 14 -1.664700 1 C s
191 -1.571846 7 N pz 75 -1.247170 3 N pz
16 -1.094614 1 C py 15 -0.937960 1 C px
Vector 54 Occ=0.000000D+00 E= 2.701304D-01
MO Center= -5.0D-02, 2.5D-01, -1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.009573 1 C s 159 6.213642 6 N s
188 -5.914559 7 N s 73 -4.584167 3 N px
216 -4.142285 9 H s 226 -3.797509 10 H s
10 3.755537 1 C s 74 3.722197 3 N py
101 -2.874059 4 C s 97 2.408586 4 C s
Vector 55 Occ=0.000000D+00 E= 2.823125D-01
MO Center= -4.2D-02, 2.7D-01, -4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.027177 7 N s 14 10.267707 1 C s
101 -8.855961 4 C s 226 4.513605 10 H s
74 4.137585 3 N py 160 -4.149509 6 N px
73 4.076593 3 N px 43 -3.982588 2 O s
216 3.820087 9 H s 161 -3.654104 6 N py
Vector 56 Occ=0.000000D+00 E= 2.935494D-01
MO Center= 2.9D-03, -4.1D-02, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.217371 7 N s 72 -12.302423 3 N s
161 8.874551 6 N py 159 -8.394048 6 N s
216 6.217091 9 H s 73 5.418735 3 N px
190 4.965441 7 N py 101 -4.930851 4 C s
102 -4.777542 4 C px 14 4.133988 1 C s
Vector 57 Occ=0.000000D+00 E= 3.040498D-01
MO Center= -5.9D-01, -4.4D-01, 1.0D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.454875 6 N s 188 -6.514329 7 N s
72 5.498146 3 N s 101 -4.307571 4 C s
160 -3.626724 6 N px 16 -2.782539 1 C py
45 -2.630577 2 O py 206 -2.344361 8 H s
130 -2.259250 5 O s 189 2.241434 7 N px
Vector 58 Occ=0.000000D+00 E= 3.183415D-01
MO Center= 1.1D-01, 4.3D-01, 8.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.845035 7 N s 159 -15.968945 6 N s
190 8.752051 7 N py 101 -7.363418 4 C s
14 6.019757 1 C s 206 4.456308 8 H s
103 3.952980 4 C py 161 3.913175 6 N py
43 -3.734782 2 O s 97 -3.489059 4 C s
Vector 59 Occ=0.000000D+00 E= 3.206000D-01
MO Center= -3.4D-01, 1.7D+00, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.007098 4 C pz 133 -2.463197 5 O pz
17 -2.288423 1 C pz 188 2.271917 7 N s
159 -1.889434 6 N s 162 -1.356218 6 N pz
190 1.258035 7 N py 46 1.217620 2 O pz
101 -1.223096 4 C s 14 1.106943 1 C s
Vector 60 Occ=0.000000D+00 E= 3.342018D-01
MO Center= -1.5D-02, 6.7D-01, -5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.490029 4 C s 14 14.405003 1 C s
188 -10.403630 7 N s 72 7.668509 3 N s
73 7.269435 3 N px 103 6.217198 4 C py
16 5.159258 1 C py 97 -4.526311 4 C s
216 3.787701 9 H s 160 3.422228 6 N px
Vector 61 Occ=0.000000D+00 E= 3.393209D-01
MO Center= -8.4D-02, 1.4D+00, -9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.634571 6 N s 188 -27.370093 7 N s
14 13.335012 1 C s 101 -13.286016 4 C s
190 -8.875157 7 N py 161 -7.271417 6 N py
103 6.755741 4 C py 97 -4.886140 4 C s
226 -4.332386 10 H s 160 4.035488 6 N px
Vector 62 Occ=0.000000D+00 E= 3.472495D-01
MO Center= 1.1D-01, 1.2D+00, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 26.514811 6 N s 188 -19.998371 7 N s
14 14.022201 1 C s 101 -13.919228 4 C s
160 -8.444847 6 N px 103 7.284093 4 C py
161 -6.828386 6 N py 16 6.554925 1 C py
73 -6.479545 3 N px 190 -5.692824 7 N py
Vector 63 Occ=0.000000D+00 E= 3.642367D-01
MO Center= 4.9D-02, 3.7D-01, -4.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.488243 6 N s 188 -22.629946 7 N s
101 -20.308645 4 C s 14 17.928138 1 C s
16 15.280572 1 C py 72 -11.523925 3 N s
190 -10.560858 7 N py 161 -8.894060 6 N py
103 7.809020 4 C py 130 6.968134 5 O s
Vector 64 Occ=0.000000D+00 E= 3.759181D-01
MO Center= -3.3D-01, -1.1D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -13.882236 7 N s 43 12.696995 2 O s
101 -8.733469 4 C s 159 7.974096 6 N s
16 5.741635 1 C py 97 -5.737974 4 C s
160 -5.427278 6 N px 74 3.959452 3 N py
161 -3.601162 6 N py 14 3.260509 1 C s
Vector 65 Occ=0.000000D+00 E= 3.860793D-01
MO Center= -7.5D-02, -4.2D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.539010 4 C s 16 -9.976603 1 C py
188 8.440588 7 N s 159 -8.222230 6 N s
14 -7.483718 1 C s 160 -6.905932 6 N px
190 6.261353 7 N py 103 -5.666577 4 C py
43 -5.635916 2 O s 10 5.354211 1 C s
Vector 66 Occ=0.000000D+00 E= 4.034345D-01
MO Center= -6.2D-01, 1.2D+00, -1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.010746 5 O s 188 -9.902791 7 N s
74 -6.484878 3 N py 161 -5.024223 6 N py
159 4.590094 6 N s 97 -4.314610 4 C s
132 -4.239261 5 O py 190 -3.102874 7 N py
101 -3.068574 4 C s 45 -3.008984 2 O py
Vector 67 Occ=0.000000D+00 E= 4.758678D-01
MO Center= -5.0D-01, -3.7D-02, -1.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.130001 6 N s 101 -7.605656 4 C s
216 -6.437713 9 H s 73 -5.187822 3 N px
16 4.956781 1 C py 188 -4.319229 7 N s
130 4.055064 5 O s 14 3.879779 1 C s
12 3.381384 1 C py 43 3.159587 2 O s
Vector 68 Occ=0.000000D+00 E= 5.049188D-01
MO Center= 1.1D-02, 3.8D-01, -2.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.746067 6 N s 188 -12.945478 7 N s
97 -11.539620 4 C s 101 -10.055413 4 C s
14 7.903024 1 C s 10 7.548273 1 C s
190 -5.420841 7 N py 130 4.503240 5 O s
226 -3.947206 10 H s 74 3.893053 3 N py
Vector 69 Occ=0.000000D+00 E= 5.217342D-01
MO Center= -2.2D-01, -6.3D-01, 6.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.528238 6 N s 10 5.661113 1 C s
97 -4.663650 4 C s 188 -4.160075 7 N s
206 -3.388702 8 H s 16 -3.001885 1 C py
130 2.458963 5 O s 101 2.429439 4 C s
190 -2.314857 7 N py 43 -2.258536 2 O s
Vector 70 Occ=0.000000D+00 E= 5.417798D-01
MO Center= -1.9D-01, -8.6D-02, -4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.696622 4 C s 188 3.863351 7 N s
159 -3.704119 6 N s 72 -3.403515 3 N s
73 -2.047425 3 N px 101 1.804290 4 C s
190 1.717908 7 N py 13 -1.457386 1 C pz
68 -1.312107 3 N s 161 1.292202 6 N py
Vector 71 Occ=0.000000D+00 E= 5.588746D-01
MO Center= 5.0D-02, -6.9D-01, 1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.650400 1 C s 97 12.876862 4 C s
14 6.020575 1 C s 101 5.885577 4 C s
72 -5.289980 3 N s 6 -5.113999 1 C s
188 -4.947642 7 N s 73 -4.494367 3 N px
43 -4.446362 2 O s 184 -4.293959 7 N s
Vector 72 Occ=0.000000D+00 E= 5.795970D-01
MO Center= -3.4D-01, -1.3D+00, 2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.615746 3 N s 10 11.781213 1 C s
14 9.410305 1 C s 68 -6.094060 3 N s
16 5.755215 1 C py 206 5.595360 8 H s
74 4.667287 3 N py 12 4.564600 1 C py
97 3.920184 4 C s 216 3.702353 9 H s
Vector 73 Occ=0.000000D+00 E= 6.010395D-01
MO Center= -2.8D-01, 8.8D-02, -2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.884801 7 N s 10 -2.949200 1 C s
159 -2.909759 6 N s 14 -2.811344 1 C s
72 2.051302 3 N s 101 1.953776 4 C s
100 -1.744972 4 C pz 16 -1.723503 1 C py
190 1.659731 7 N py 97 1.609365 4 C s
Vector 74 Occ=0.000000D+00 E= 6.075546D-01
MO Center= 5.7D-01, -3.8D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.030212 7 N s 72 8.686173 3 N s
68 6.709034 3 N s 14 -6.436688 1 C s
16 -5.337098 1 C py 99 5.317525 4 C py
159 -5.037285 6 N s 130 -4.974790 5 O s
190 4.961338 7 N py 226 -4.586531 10 H s
Vector 75 Occ=0.000000D+00 E= 6.286074D-01
MO Center= -1.8D-01, -6.7D-01, 1.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.779063 4 C s 159 -2.564615 6 N s
188 2.420181 7 N s 10 -1.679435 1 C s
160 1.335459 6 N px 13 -1.323632 1 C pz
101 1.235342 4 C s 28 0.950086 1 C dyz
14 -0.882329 1 C s 75 0.857687 3 N pz
Vector 76 Occ=0.000000D+00 E= 6.312848D-01
MO Center= -8.0D-03, -3.2D-01, 9.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.918755 4 C s 159 -9.829181 6 N s
188 8.971712 7 N s 10 -8.333378 1 C s
99 -6.042275 4 C py 43 5.763398 2 O s
160 5.250399 6 N px 155 -5.091209 6 N s
68 -4.606470 3 N s 72 -4.541472 3 N s
Vector 77 Occ=0.000000D+00 E= 6.588147D-01
MO Center= -2.5D-01, 8.5D-01, -9.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.876012 6 N s 216 7.438844 9 H s
72 -6.252221 3 N s 73 5.864679 3 N px
226 -5.760696 10 H s 102 -5.446016 4 C px
101 -4.557500 4 C s 161 4.401216 6 N py
10 -4.163392 1 C s 97 -3.978841 4 C s
Vector 78 Occ=0.000000D+00 E= 6.629877D-01
MO Center= 6.9D-02, -2.3D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.026233 4 C s 11 -6.244478 1 C px
72 -5.490867 3 N s 184 5.076965 7 N s
43 -3.107716 2 O s 188 3.063882 7 N s
93 -2.882879 4 C s 39 -2.724805 2 O s
189 -2.557037 7 N px 98 2.525177 4 C px
Vector 79 Occ=0.000000D+00 E= 6.936748D-01
MO Center= -1.6D-01, -5.0D-01, 3.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -2.589241 6 N s 72 2.374830 3 N s
98 1.517998 4 C px 102 1.331780 4 C px
100 -1.258139 4 C pz 226 0.979630 10 H s
162 0.904633 6 N pz 26 0.880334 1 C dxz
14 -0.868338 1 C s 161 -0.852469 6 N py
Vector 80 Occ=0.000000D+00 E= 7.224500D-01
MO Center= -5.7D-01, 5.1D-01, -3.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.698122 3 N s 155 -5.368729 6 N s
101 -4.489356 4 C s 73 4.356704 3 N px
12 -4.218451 1 C py 69 3.645142 3 N px
98 3.618319 4 C px 184 -3.467915 7 N s
10 -3.283273 1 C s 159 -3.165689 6 N s
Vector 81 Occ=0.000000D+00 E= 7.261370D-01
MO Center= 1.6D-01, 4.4D-01, 3.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.178701 1 C py 101 2.055409 4 C s
14 -1.831787 1 C s 43 1.647009 2 O s
159 1.541821 6 N s 190 -1.434725 7 N py
160 1.406520 6 N px 155 1.325515 6 N s
189 -1.203143 7 N px 73 -1.176972 3 N px
Vector 82 Occ=0.000000D+00 E= 7.328492D-01
MO Center= -1.5D-02, -4.1D-01, 5.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.349279 1 C s 101 -10.314272 4 C s
99 -7.112996 4 C py 130 5.168774 5 O s
72 -4.858420 3 N s 184 4.655113 7 N s
16 4.217331 1 C py 126 3.048929 5 O s
161 2.741676 6 N py 12 -2.694273 1 C py
Vector 83 Occ=0.000000D+00 E= 7.348460D-01
MO Center= -2.3D-01, 1.2D+00, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.895496 4 C s 101 7.333997 4 C s
130 -6.226927 5 O s 98 -5.165653 4 C px
10 5.137636 1 C s 99 3.968360 4 C py
160 -3.886883 6 N px 14 -3.523964 1 C s
72 -3.513080 3 N s 16 -3.354388 1 C py
Vector 84 Occ=0.000000D+00 E= 7.724775D-01
MO Center= 1.1D-01, 5.2D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.999687 6 N s 155 -3.369360 6 N s
101 -2.802639 4 C s 68 -2.306337 3 N s
160 -2.304953 6 N px 188 2.028360 7 N s
11 -1.820704 1 C px 73 -1.341540 3 N px
98 -1.312055 4 C px 151 1.299528 6 N s
Vector 85 Occ=0.000000D+00 E= 7.753400D-01
MO Center= 4.4D-01, 1.5D-01, -5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.419282 6 N s 155 -6.162957 6 N s
101 -4.687910 4 C s 68 -3.773619 3 N s
72 -3.419392 3 N s 73 -3.143011 3 N px
160 -3.143255 6 N px 11 -3.070244 1 C px
188 2.515624 7 N s 98 -2.178269 4 C px
Vector 86 Occ=0.000000D+00 E= 8.215910D-01
MO Center= 6.1D-01, 1.4D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.355188 4 C s 188 10.215269 7 N s
159 -9.058102 6 N s 10 7.081719 1 C s
68 -6.671652 3 N s 43 -6.024765 2 O s
161 5.220416 6 N py 160 4.871585 6 N px
226 -4.744254 10 H s 156 3.588687 6 N px
Vector 87 Occ=0.000000D+00 E= 8.313046D-01
MO Center= 1.2D-01, -8.7D-02, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.663210 3 N s 72 -3.701720 3 N s
97 -2.894274 4 C s 160 -2.528372 6 N px
159 2.449899 6 N s 226 2.042265 10 H s
155 -1.881894 6 N s 10 -1.758867 1 C s
101 -1.680381 4 C s 184 -1.643757 7 N s
Vector 88 Occ=0.000000D+00 E= 8.365563D-01
MO Center= -2.2D-01, 2.1D-02, -2.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.062060 3 N s 72 -10.314295 3 N s
184 -7.514965 7 N s 188 6.652021 7 N s
73 -5.393142 3 N px 155 -5.048732 6 N s
160 -4.226616 6 N px 64 -3.198096 3 N s
226 3.081855 10 H s 216 -3.019845 9 H s
Vector 89 Occ=0.000000D+00 E= 8.448113D-01
MO Center= 7.7D-01, -4.9D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.536217 6 N s 188 -18.094879 7 N s
10 10.418171 1 C s 14 9.928247 1 C s
101 -8.387616 4 C s 160 -5.330214 6 N px
155 -5.007356 6 N s 73 -3.645246 3 N px
99 3.069429 4 C py 216 -3.027468 9 H s
Vector 90 Occ=0.000000D+00 E= 8.578105D-01
MO Center= 5.0D-01, -1.7D-01, 6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.045087 6 N s 188 -10.034312 7 N s
101 -5.913126 4 C s 14 4.994398 1 C s
97 -4.057331 4 C s 68 4.021320 3 N s
155 -3.451739 6 N s 184 2.755962 7 N s
161 -2.614046 6 N py 190 -2.164604 7 N py
Vector 91 Occ=0.000000D+00 E= 8.614177D-01
MO Center= -3.8D-01, -5.1D-01, 1.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.704986 7 N s 68 -7.830059 3 N s
101 7.710591 4 C s 10 7.091368 1 C s
184 -6.789291 7 N s 14 -6.694372 1 C s
159 -6.681197 6 N s 73 -4.870098 3 N px
12 4.530271 1 C py 16 -4.258197 1 C py
Vector 92 Occ=0.000000D+00 E= 8.693422D-01
MO Center= -2.9D-01, -9.4D-01, 6.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.103975 1 C dxz 73 -0.904505 3 N px
160 -0.815945 6 N px 213 -0.731830 8 H pz
226 0.734193 10 H s 71 -0.641852 3 N pz
11 -0.636153 1 C px 191 0.628646 7 N pz
162 -0.610573 6 N pz 17 -0.569708 1 C pz
Vector 93 Occ=0.000000D+00 E= 9.226711D-01
MO Center= 1.7D-01, -4.5D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.187067 6 N s 159 -10.548487 6 N s
101 9.058866 4 C s 16 -7.559318 1 C py
14 -7.421522 1 C s 43 -7.362669 2 O s
188 6.132576 7 N s 97 -5.885723 4 C s
184 -5.480038 7 N s 72 4.966059 3 N s
Vector 94 Occ=0.000000D+00 E= 9.492776D-01
MO Center= -2.4D-01, -1.2D-01, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 16.862794 7 N s 10 -8.979285 1 C s
11 -6.363543 1 C px 68 6.112731 3 N s
155 -6.106356 6 N s 12 -5.200009 1 C py
43 -4.853793 2 O s 185 -3.995582 7 N px
188 -3.932663 7 N s 98 3.636599 4 C px
Vector 95 Occ=0.000000D+00 E= 9.566996D-01
MO Center= 1.4D-01, -2.0D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.713193 7 N s 188 -4.026967 7 N s
155 -3.221411 6 N s 43 -3.107645 2 O s
11 -2.928907 1 C px 159 2.810954 6 N s
12 -2.586909 1 C py 97 -2.330194 4 C s
130 2.324525 5 O s 10 -2.214852 1 C s
Vector 96 Occ=0.000000D+00 E= 9.704077D-01
MO Center= 6.7D-01, -1.4D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.854456 6 N s 188 -17.814678 7 N s
155 -10.502492 6 N s 10 7.915060 1 C s
99 -7.623155 4 C py 14 7.331021 1 C s
101 -6.856874 4 C s 190 -6.691785 7 N py
130 6.400640 5 O s 68 -5.976402 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008689D+00
MO Center= -3.3D-01, -7.4D-01, 8.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.428373 7 N s 10 7.005937 1 C s
69 -5.553880 3 N px 97 5.151852 4 C s
68 -4.181874 3 N s 99 -3.973173 4 C py
39 -3.386725 2 O s 159 -3.294889 6 N s
11 3.150553 1 C px 155 -3.119122 6 N s
Vector 98 Occ=0.000000D+00 E= 1.031008D+00
MO Center= -4.9D-02, 1.8D-01, 2.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.314086 1 C dyz 71 -1.205855 3 N pz
68 -1.082963 3 N s 156 1.047724 6 N px
158 -1.033963 6 N pz 10 0.826688 1 C s
115 0.787068 4 C dyz 97 0.689287 4 C s
39 -0.679815 2 O s 100 0.670652 4 C pz
Vector 99 Occ=0.000000D+00 E= 1.064365D+00
MO Center= 1.9D-02, 1.1D-01, 2.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.637003 2 O s 101 -5.311571 4 C s
97 -4.648510 4 C s 126 -4.487132 5 O s
99 4.378877 4 C py 39 -4.325600 2 O s
16 3.488688 1 C py 155 3.128188 6 N s
93 3.083979 4 C s 14 3.016098 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071922D+00
MO Center= -9.4D-02, 5.2D-01, -2.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.944120 5 O s 99 -5.753068 4 C py
43 5.344013 2 O s 126 3.267421 5 O s
188 -3.237784 7 N s 128 -3.051186 5 O py
160 2.739367 6 N px 12 2.513942 1 C py
68 -2.519304 3 N s 226 -2.401257 10 H s
Vector 101 Occ=0.000000D+00 E= 1.091004D+00
MO Center= -4.1D-01, -7.1D-03, -3.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.613048 7 N s 188 4.279223 7 N s
159 -3.825510 6 N s 97 3.609717 4 C s
11 -3.409242 1 C px 68 -3.248637 3 N s
156 3.083976 6 N px 101 2.982447 4 C s
99 -2.695023 4 C py 185 -2.315422 7 N px
Vector 102 Occ=0.000000D+00 E= 1.100403D+00
MO Center= -6.8D-01, -6.8D-01, -7.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.555846 7 N s 101 7.223580 4 C s
159 -6.837859 6 N s 184 6.455320 7 N s
43 -5.368863 2 O s 14 -5.332504 1 C s
16 -4.964194 1 C py 11 -4.591478 1 C px
68 -3.953084 3 N s 156 3.587609 6 N px
Vector 103 Occ=0.000000D+00 E= 1.113759D+00
MO Center= -4.7D-01, -3.9D-01, -3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.081500 7 N s 10 -7.020367 1 C s
101 -5.077942 4 C s 97 4.657371 4 C s
69 4.528218 3 N px 14 4.246304 1 C s
16 3.672747 1 C py 185 -2.790794 7 N px
188 -2.782546 7 N s 103 2.654317 4 C py
Vector 104 Occ=0.000000D+00 E= 1.152586D+00
MO Center= -7.5D-01, -1.3D+00, 8.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.868032 2 O pz 71 1.365396 3 N pz
17 1.248313 1 C pz 46 -1.173192 2 O pz
188 1.019730 7 N s 115 0.973186 4 C dyz
159 -0.838812 6 N s 100 -0.826184 4 C pz
26 0.765111 1 C dxz 101 0.712651 4 C s
Vector 105 Occ=0.000000D+00 E= 1.181786D+00
MO Center= -4.8D-01, 7.1D-01, -8.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.257573 2 O s 184 -6.605270 7 N s
11 4.688796 1 C px 126 4.202854 5 O s
130 -3.692776 5 O s 12 3.312337 1 C py
155 2.304536 6 N s 14 2.213028 1 C s
72 2.182250 3 N s 226 -2.049270 10 H s
Vector 106 Occ=0.000000D+00 E= 1.200773D+00
MO Center= -3.6D-01, -1.3D-01, -2.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.382303 4 C s 68 -12.930674 3 N s
155 -8.782028 6 N s 184 7.854417 7 N s
11 -6.503619 1 C px 72 -5.606702 3 N s
99 -5.502149 4 C py 69 -4.945647 3 N px
156 4.370477 6 N px 12 3.432669 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216250D+00
MO Center= -8.9D-02, 1.0D+00, 6.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.978983 1 C s 184 -3.232974 7 N s
157 -2.537780 6 N py 6 -1.664685 1 C s
29 -1.445196 1 C dzz 74 1.442325 3 N py
12 1.383939 1 C py 129 1.309953 5 O pz
188 -1.255609 7 N s 99 1.217518 4 C py
Vector 108 Occ=0.000000D+00 E= 1.224692D+00
MO Center= -1.4D-01, 1.0D+00, -2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.176324 1 C s 68 -3.097943 3 N s
97 2.214021 4 C s 157 -2.058916 6 N py
188 -2.051507 7 N s 6 -1.828553 1 C s
29 -1.789538 1 C dzz 14 1.757434 1 C s
12 1.747825 1 C py 74 1.714213 3 N py
Vector 109 Occ=0.000000D+00 E= 1.247169D+00
MO Center= 1.0D-01, 1.3D+00, -5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.370035 7 N s 184 -2.780676 7 N s
14 -2.728374 1 C s 157 -2.640767 6 N py
68 2.529153 3 N s 101 2.528563 4 C s
10 -2.509241 1 C s 126 -2.373645 5 O s
159 -2.083553 6 N s 97 2.042028 4 C s
Vector 110 Occ=0.000000D+00 E= 1.258680D+00
MO Center= 3.0D-03, 7.9D-01, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.076186 4 C s 10 2.893588 1 C s
101 2.658906 4 C s 72 -2.497433 3 N s
126 -2.081146 5 O s 157 -2.014655 6 N py
188 1.821157 7 N s 127 -1.705953 5 O px
155 -1.691826 6 N s 12 1.582714 1 C py
Vector 111 Occ=0.000000D+00 E= 1.306147D+00
MO Center= -5.8D-01, -9.5D-02, -5.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.596165 2 O s 126 -9.330330 5 O s
159 -8.895240 6 N s 97 8.000372 4 C s
12 7.770542 1 C py 188 7.446994 7 N s
184 -6.497799 7 N s 10 -5.928447 1 C s
11 5.872288 1 C px 155 5.290503 6 N s
Vector 112 Occ=0.000000D+00 E= 1.332415D+00
MO Center= -6.7D-02, -1.2D-01, 4.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.442480 1 C s 97 -12.379863 4 C s
12 9.252549 1 C py 159 8.387841 6 N s
188 -7.620046 7 N s 39 6.921828 2 O s
68 -6.541082 3 N s 70 5.085704 3 N py
72 -4.664027 3 N s 157 4.213361 6 N py
Vector 113 Occ=0.000000D+00 E= 1.357276D+00
MO Center= 8.9D-02, 5.2D-02, 3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.890353 7 N s 157 5.379374 6 N py
10 4.911492 1 C s 99 -4.239400 4 C py
126 4.133001 5 O s 12 -3.544809 1 C py
98 -3.300100 4 C px 159 2.898428 6 N s
70 -2.878427 3 N py 43 -2.760752 2 O s
Vector 114 Occ=0.000000D+00 E= 1.374065D+00
MO Center= 3.4D-01, 8.2D-02, 9.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.165811 7 N s 157 4.761855 6 N py
98 -3.953495 4 C px 12 -3.904176 1 C py
159 3.382990 6 N s 97 -2.888584 4 C s
70 -2.571911 3 N py 126 2.415042 5 O s
186 2.378281 7 N py 39 -2.210807 2 O s
Vector 115 Occ=0.000000D+00 E= 1.417391D+00
MO Center= -2.0D-01, -1.5D+00, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.447213 1 C s 39 6.718080 2 O s
97 6.071012 4 C s 6 -4.907364 1 C s
11 4.155945 1 C px 101 4.094879 4 C s
184 -4.072355 7 N s 27 -3.926243 1 C dyy
24 -3.356973 1 C dxx 29 -3.156534 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.430471D+00
MO Center= -4.2D-01, -9.3D-02, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.538311 1 C s 99 5.195023 4 C py
126 -4.683643 5 O s 97 3.314909 4 C s
68 3.006212 3 N s 130 -2.859703 5 O s
216 -2.692569 9 H s 43 -2.445200 2 O s
101 2.278236 4 C s 6 -2.166106 1 C s
Vector 117 Occ=0.000000D+00 E= 1.437563D+00
MO Center= -5.4D-02, 6.5D-01, -2.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 9.598199 4 C py 126 -8.038905 5 O s
97 7.008275 4 C s 10 6.960919 1 C s
155 6.468514 6 N s 130 -5.234232 5 O s
69 4.854617 3 N px 68 4.518888 3 N s
184 -4.236540 7 N s 216 3.817172 9 H s
Vector 118 Occ=0.000000D+00 E= 1.452456D+00
MO Center= -4.7D-01, 3.0D-01, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.928236 1 C s 99 5.770060 4 C py
68 4.814314 3 N s 126 -4.489451 5 O s
216 -4.057710 9 H s 72 3.473708 3 N s
226 3.036397 10 H s 73 -2.765358 3 N px
130 -2.481773 5 O s 98 2.387689 4 C px
Vector 119 Occ=0.000000D+00 E= 1.508442D+00
MO Center= -2.6D-01, 3.2D-01, -2.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.253688 5 O s 184 8.320081 7 N s
155 -8.248658 6 N s 99 -7.931265 4 C py
159 -6.395940 6 N s 98 3.471607 4 C px
157 3.148708 6 N py 12 -3.108800 1 C py
11 -2.793862 1 C px 128 -2.721596 5 O py
Vector 120 Occ=0.000000D+00 E= 1.527369D+00
MO Center= 6.0D-02, -6.5D-02, 6.9D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.538527 4 C s 156 -4.522446 6 N px
101 4.158780 4 C s 93 -4.056404 4 C s
10 3.958803 1 C s 72 -3.791136 3 N s
98 -3.670112 4 C px 114 -3.287901 4 C dyy
111 -3.240863 4 C dxx 130 -2.972959 5 O s
Vector 121 Occ=0.000000D+00 E= 1.559856D+00
MO Center= -1.4D-01, 5.3D-01, 5.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.000632 6 N s 126 6.698911 5 O s
101 5.417883 4 C s 70 5.362844 3 N py
97 5.127449 4 C s 188 4.996099 7 N s
93 -4.568559 4 C s 11 -4.538142 1 C px
39 -4.168377 2 O s 111 -3.768244 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.573989D+00
MO Center= -3.8D-01, 2.8D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.689475 4 C s 159 -5.587928 6 N s
126 5.415420 5 O s 188 4.601275 7 N s
70 4.499183 3 N py 101 4.447316 4 C s
99 -3.904384 4 C py 14 -3.536897 1 C s
93 -3.541218 4 C s 155 -3.290665 6 N s
Vector 123 Occ=0.000000D+00 E= 1.582296D+00
MO Center= -1.5D-01, -4.5D-01, 5.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.535267 4 C s 68 -12.046065 3 N s
10 11.064715 1 C s 99 -9.702650 4 C py
72 -9.510944 3 N s 69 -7.796783 3 N px
155 -6.755244 6 N s 156 5.978860 6 N px
14 5.514176 1 C s 126 4.437505 5 O s
Vector 124 Occ=0.000000D+00 E= 1.586140D+00
MO Center= 2.3D-01, -1.6D-01, 3.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.297361 1 C s 72 -2.419698 3 N s
68 -2.248876 3 N s 97 1.978363 4 C s
200 1.603445 7 N dxz 11 -1.399873 1 C px
39 -1.324164 2 O s 14 1.315459 1 C s
26 1.198389 1 C dxz 159 -1.191390 6 N s
Vector 125 Occ=0.000000D+00 E= 1.601511D+00
MO Center= 1.7D-01, 4.0D-01, -3.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.170216 4 C s 99 -7.999332 4 C py
156 7.039380 6 N px 126 6.859937 5 O s
155 -6.861202 6 N s 188 6.089966 7 N s
159 -5.890996 6 N s 10 -5.124866 1 C s
160 5.026222 6 N px 225 -4.961824 10 H s
Vector 126 Occ=0.000000D+00 E= 1.646063D+00
MO Center= 7.9D-02, -6.3D-03, 4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.076912 3 N s 155 -6.277276 6 N s
184 -5.670160 7 N s 69 5.007011 3 N px
11 3.918170 1 C px 156 3.931263 6 N px
126 -3.430944 5 O s 101 -3.210950 4 C s
215 3.029117 9 H s 64 -2.922670 3 N s
Vector 127 Occ=0.000000D+00 E= 1.718402D+00
MO Center= 6.3D-01, 1.1D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.568687 7 N dyz 173 1.495603 6 N dyz
155 1.387445 6 N s 171 1.364412 6 N dxz
187 1.283649 7 N pz 99 1.223892 4 C py
184 -1.121783 7 N s 97 -1.019862 4 C s
158 -1.018329 6 N pz 126 -0.995081 5 O s
Vector 128 Occ=0.000000D+00 E= 1.746989D+00
MO Center= -1.5D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.276846 3 N s 12 -6.461922 1 C py
69 5.609860 3 N px 10 -4.274722 1 C s
39 -4.213593 2 O s 184 4.047755 7 N s
72 3.605711 3 N s 156 -3.408201 6 N px
155 3.133624 6 N s 97 -2.940228 4 C s
Vector 129 Occ=0.000000D+00 E= 1.827685D+00
MO Center= 1.6D-01, 2.7D-01, 2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.361712 3 N s 97 -7.959253 4 C s
10 -5.200644 1 C s 159 4.463243 6 N s
70 -3.232462 3 N py 184 3.084126 7 N s
155 3.005343 6 N s 98 -2.986969 4 C px
69 2.605142 3 N px 188 -2.580349 7 N s
Vector 130 Occ=0.000000D+00 E= 1.849804D+00
MO Center= -4.9D-01, -2.4D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.800835 4 C s 155 -1.342125 6 N s
68 -1.335088 3 N s 55 1.187837 2 O dxz
113 -1.174763 4 C dxz 142 1.061614 5 O dxz
159 -0.799920 6 N s 57 -0.744988 2 O dyz
99 -0.730722 4 C py 71 -0.717080 3 N pz
Vector 131 Occ=0.000000D+00 E= 1.885498D+00
MO Center= -2.4D-02, 4.9D-02, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.060540 7 N s 10 -9.735503 1 C s
68 6.833438 3 N s 14 -5.932052 1 C s
69 5.348935 3 N px 101 4.944348 4 C s
11 -4.812516 1 C px 12 -4.129881 1 C py
72 4.004180 3 N s 97 -3.989036 4 C s
Vector 132 Occ=0.000000D+00 E= 1.938285D+00
MO Center= 3.5D-01, -5.2D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.815500 7 N s 155 -8.810322 6 N s
186 6.115372 7 N py 157 5.362539 6 N py
10 -4.956950 1 C s 99 -4.349097 4 C py
97 4.188803 4 C s 180 -3.703657 7 N s
68 -3.597733 3 N s 188 -3.568023 7 N s
Vector 133 Occ=0.000000D+00 E= 1.958614D+00
MO Center= -1.1D-01, 1.2D-01, 2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.091345 3 N s 155 4.802273 6 N s
87 -2.779172 3 N dzz 12 -2.681240 1 C py
72 -2.647792 3 N s 184 2.613127 7 N s
97 -2.279200 4 C s 215 -2.260943 9 H s
64 -2.169078 3 N s 27 -2.041989 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.012475D+00
MO Center= 2.3D-01, -4.9D-02, 6.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.223739 7 N s 155 10.509937 6 N s
11 5.636093 1 C px 185 4.778798 7 N px
68 3.946496 3 N s 98 -3.105962 4 C px
156 -3.040907 6 N px 97 -2.384067 4 C s
10 2.303274 1 C s 188 -2.213724 7 N s
Vector 135 Occ=0.000000D+00 E= 2.022053D+00
MO Center= -1.7D-01, -9.0D-02, 4.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.832173 6 N s 68 1.778678 3 N s
113 1.603460 4 C dxz 155 -1.580226 6 N s
26 -1.509014 1 C dxz 86 1.398589 3 N dyz
188 -1.242817 7 N s 173 -1.149608 6 N dyz
184 1.138209 7 N s 202 -1.116744 7 N dyz
Vector 136 Occ=0.000000D+00 E= 2.036237D+00
MO Center= 3.3D-01, 9.3D-02, 8.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.794870 6 N s 159 -13.249888 6 N s
188 7.789873 7 N s 68 -6.702399 3 N s
101 5.532919 4 C s 72 4.921808 3 N s
14 -4.215623 1 C s 225 -3.959155 10 H s
161 3.687710 6 N py 160 3.562332 6 N px
Vector 137 Occ=0.000000D+00 E= 2.050225D+00
MO Center= -4.6D-01, -9.7D-01, 3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.709110 6 N s 159 -4.546763 6 N s
188 2.696795 7 N s 28 2.221965 1 C dyz
160 1.833503 6 N px 57 1.662327 2 O dyz
73 1.602454 3 N px 101 1.602042 4 C s
161 1.490080 6 N py 184 1.472959 7 N s
Vector 138 Occ=0.000000D+00 E= 2.114191D+00
MO Center= 1.5D-01, -4.2D-01, 8.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.963952 3 N s 10 -4.837983 1 C s
99 3.644772 4 C py 157 -3.312457 6 N py
159 -3.012413 6 N s 186 -3.007747 7 N py
155 2.787266 6 N s 201 -2.693398 7 N dyy
184 2.665543 7 N s 185 -2.638981 7 N px
Vector 139 Occ=0.000000D+00 E= 2.145305D+00
MO Center= -5.0D-03, 4.3D-02, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.772960 9 H s 72 5.882280 3 N s
39 -5.401698 2 O s 159 5.231174 6 N s
188 -5.079720 7 N s 225 4.708037 10 H s
114 4.501949 4 C dyy 184 3.954903 7 N s
126 -3.848032 5 O s 82 -3.802437 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.174774D+00
MO Center= -2.1D-01, -4.6D-01, 5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.580101 2 O s 184 5.344268 7 N s
205 -4.451515 8 H s 114 4.427511 4 C dyy
225 3.509240 10 H s 68 3.351587 3 N s
40 3.171004 2 O px 27 -3.015702 1 C dyy
25 -2.836864 1 C dxy 155 -2.754868 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209364D+00
MO Center= 2.2D-01, -7.8D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.880345 7 N s 188 -8.286925 7 N s
155 -6.439089 6 N s 159 4.312883 6 N s
25 3.919336 1 C dxy 68 -3.826876 3 N s
180 -3.688214 7 N s 14 3.541955 1 C s
203 -3.039503 7 N dzz 198 -2.951317 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.226546D+00
MO Center= -1.5D-01, 1.5D+00, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.816662 4 C dyz 144 2.040212 5 O dyz
184 -1.457716 7 N s 129 -1.329867 5 O pz
155 1.293695 6 N s 171 -0.930600 6 N dxz
159 -0.823312 6 N s 188 0.745540 7 N s
26 0.739860 1 C dxz 158 0.705271 6 N pz
Vector 143 Occ=0.000000D+00 E= 2.244890D+00
MO Center= 3.4D-01, -1.6D-01, 9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.629046 7 N s 184 -5.011759 7 N s
215 3.181001 9 H s 14 -3.060210 1 C s
130 -2.662002 5 O s 12 -2.604236 1 C py
43 -2.562477 2 O s 225 2.501429 10 H s
159 -2.329932 6 N s 99 2.250361 4 C py
Vector 144 Occ=0.000000D+00 E= 2.386437D+00
MO Center= 1.4D-01, 5.1D-01, 6.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.068501 6 N s 188 -5.038976 7 N s
155 -4.931818 6 N s 225 -4.596084 10 H s
39 -4.170462 2 O s 72 -4.036813 3 N s
215 3.929334 9 H s 169 3.891908 6 N dxx
112 3.870120 4 C dxy 151 3.462829 6 N s
Vector 145 Occ=0.000000D+00 E= 2.399203D+00
MO Center= -4.6D-01, -1.0D+00, 5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.540915 8 H s 155 -4.338523 6 N s
159 4.198670 6 N s 39 -4.127711 2 O s
215 -4.046182 9 H s 68 -3.342647 3 N s
188 -3.201758 7 N s 69 -3.076569 3 N px
70 2.831758 3 N py 82 2.787256 3 N dxx
Vector 146 Occ=0.000000D+00 E= 2.546803D+00
MO Center= -2.4D-01, -9.8D-01, 9.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.667898 2 O s 12 3.986340 1 C py
225 -3.993657 10 H s 41 3.375718 2 O py
156 2.775181 6 N px 157 2.603089 6 N py
11 2.517456 1 C px 6 -2.455333 1 C s
27 -2.445186 1 C dyy 40 2.381374 2 O px
Vector 147 Occ=0.000000D+00 E= 2.597524D+00
MO Center= -4.2D-01, -1.2D+00, 8.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.132073 2 O s 25 -4.160319 1 C dxy
12 3.089722 1 C py 14 2.175331 1 C s
184 2.177486 7 N s 205 -2.181464 8 H s
41 2.061849 2 O py 24 -1.963193 1 C dxx
68 -1.803274 3 N s 6 -1.697288 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668292D+00
MO Center= 4.2D-02, 1.3D+00, -8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.110828 4 C dxy 159 -3.766002 6 N s
188 2.994850 7 N s 25 2.946883 1 C dxy
126 2.723849 5 O s 14 -2.317933 1 C s
101 2.277830 4 C s 155 2.233262 6 N s
39 -2.103615 2 O s 172 -1.866805 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714779D+00
MO Center= -2.5D-01, 1.9D+00, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.030894 5 O s 99 -7.403936 4 C py
128 -6.213949 5 O py 39 -6.087597 2 O s
184 5.041276 7 N s 93 -4.631093 4 C s
12 -4.573255 1 C py 155 -4.488896 6 N s
114 -4.120781 4 C dyy 97 -3.419173 4 C s
Vector 150 Occ=0.000000D+00 E= 2.807981D+00
MO Center= -6.3D-01, -1.9D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.566661 4 C s 68 -4.509735 3 N s
14 -4.375195 1 C s 16 -4.206584 1 C py
39 3.502300 2 O s 43 -3.442310 2 O s
10 2.920072 1 C s 188 2.896816 7 N s
72 2.453067 3 N s 159 -2.384017 6 N s
Vector 151 Occ=0.000000D+00 E= 2.886288D+00
MO Center= -2.5D-01, -5.8D-01, 5.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.687887 1 C pz 5 -1.191110 1 C pz
160 -0.786498 6 N px 96 0.751410 4 C pz
226 0.647202 10 H s 73 -0.620512 3 N px
13 -0.608213 1 C pz 92 -0.537966 4 C pz
68 0.505143 3 N s 84 -0.500715 3 N dxz
Vector 152 Occ=0.000000D+00 E= 2.910204D+00
MO Center= -1.8D-01, 7.7D-01, -6.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.708557 4 C pz 92 -1.161730 4 C pz
9 -0.788021 1 C pz 100 -0.776324 4 C pz
144 0.604022 5 O dyz 160 -0.541949 6 N px
5 0.534403 1 C pz 115 0.465950 4 C dyz
226 0.429190 10 H s 129 -0.405981 5 O pz
Vector 153 Occ=0.000000D+00 E= 3.082385D+00
MO Center= 3.8D-02, 5.3D-01, -9.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.159167 7 N s 69 4.870654 3 N px
215 4.777257 9 H s 225 -4.647045 10 H s
156 3.997363 6 N px 159 -3.996824 6 N s
188 2.559639 7 N s 11 -2.495422 1 C px
72 2.317697 3 N s 14 -2.159187 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197005D+00
MO Center= -5.7D-01, 5.8D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.403191 5 O s 39 5.303267 2 O s
43 -3.262658 2 O s 99 -2.187441 4 C py
143 -2.182141 5 O dyy 140 -2.051165 5 O dxx
145 -2.039300 5 O dzz 130 -1.859952 5 O s
155 -1.754077 6 N s 184 -1.746731 7 N s
Vector 155 Occ=0.000000D+00 E= 3.231181D+00
MO Center= -6.1D-01, -1.7D-01, -4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.303779 5 O s 39 -7.064065 2 O s
12 -3.270243 1 C py 184 2.614921 7 N s
99 -2.474780 4 C py 159 2.428085 6 N s
188 -2.143238 7 N s 53 2.000287 2 O dxx
155 -1.953526 6 N s 69 1.918960 3 N px
Vector 156 Occ=0.000000D+00 E= 3.248528D+00
MO Center= -2.1D-01, -2.0D-01, 2.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.881807 5 O s 69 -1.624327 3 N px
72 -1.519308 3 N s 99 -1.495254 4 C py
20 1.483610 1 C dxz 39 -1.314377 2 O s
155 -1.173584 6 N s 215 -1.140001 9 H s
114 1.107554 4 C dyy 14 1.066397 1 C s
Vector 157 Occ=0.000000D+00 E= 3.277545D+00
MO Center= -2.8D-01, 1.4D-01, -8.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.275347 3 N px 39 3.155558 2 O s
72 3.037947 3 N s 99 3.027120 4 C py
184 -3.006812 7 N s 126 -2.911603 5 O s
155 2.700029 6 N s 114 -2.293200 4 C dyy
215 2.278929 9 H s 68 2.228389 3 N s
Vector 158 Occ=0.000000D+00 E= 3.284264D+00
MO Center= -1.1D-01, 3.6D-01, -2.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.543196 7 N s 126 4.082302 5 O s
99 -3.806520 4 C py 39 -3.415851 2 O s
155 -3.310522 6 N s 72 -2.951284 3 N s
68 -2.803583 3 N s 156 2.680194 6 N px
225 -2.369783 10 H s 157 2.355683 6 N py
Vector 159 Occ=0.000000D+00 E= 3.330189D+00
MO Center= -1.9D-01, 4.6D-01, -4.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.032290 7 N s 39 -1.753984 2 O s
155 -1.730692 6 N s 99 -1.628117 4 C py
126 1.511174 5 O s 107 1.346292 4 C dxz
157 1.332597 6 N py 11 -1.262685 1 C px
113 -1.169215 4 C dxz 68 -1.128924 3 N s
Vector 160 Occ=0.000000D+00 E= 3.401153D+00
MO Center= -2.9D-01, 4.2D-01, -4.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.292035 4 C s 68 -3.922159 3 N s
155 -3.429303 6 N s 99 -3.335914 4 C py
184 3.212133 7 N s 10 -2.439643 1 C s
11 -2.096677 1 C px 130 1.584743 5 O s
159 -1.500385 6 N s 95 1.484725 4 C py
Vector 161 Occ=0.000000D+00 E= 3.440706D+00
MO Center= -1.6D-01, 4.5D-01, -3.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.443230 1 C s 109 -1.435000 4 C dyz
184 -1.276706 7 N s 115 1.167663 4 C dyz
28 0.966147 1 C dyz 22 -0.948776 1 C dyz
126 -0.923389 5 O s 97 0.827610 4 C s
26 0.821174 1 C dxz 20 -0.623832 1 C dxz
Vector 162 Occ=0.000000D+00 E= 3.447748D+00
MO Center= -1.3D-01, -4.1D-02, 1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.283955 7 N s 10 3.935788 1 C s
126 -3.506566 5 O s 155 2.959242 6 N s
159 -1.969359 6 N s 39 1.915252 2 O s
11 1.839366 1 C px 99 1.731265 4 C py
12 1.635009 1 C py 101 1.626217 4 C s
Vector 163 Occ=0.000000D+00 E= 3.465002D+00
MO Center= -2.7D-01, 2.3D-01, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.569723 6 N s 97 -3.217573 4 C s
156 -2.474825 6 N px 10 -2.078643 1 C s
112 1.706056 4 C dxy 98 -1.688047 4 C px
225 1.661959 10 H s 39 -1.595175 2 O s
25 1.474104 1 C dxy 99 1.352978 4 C py
Vector 164 Occ=0.000000D+00 E= 3.531693D+00
MO Center= -2.2D-01, 4.7D-01, -4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.917483 3 N s 97 -2.788175 4 C s
112 -2.545146 4 C dxy 69 2.451482 3 N px
94 2.121842 4 C px 99 2.099307 4 C py
98 2.058653 4 C px 70 1.732538 3 N py
27 -1.609328 1 C dyy 72 1.490203 3 N s
Vector 165 Occ=0.000000D+00 E= 3.574130D+00
MO Center= 1.0D-02, 1.5D-01, 1.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.985601 3 N s 155 3.885818 6 N s
69 3.320273 3 N px 10 -3.126898 1 C s
215 2.882266 9 H s 68 2.745415 3 N s
126 -2.663805 5 O s 99 2.319588 4 C py
112 -2.090708 4 C dxy 184 -2.004523 7 N s
Vector 166 Occ=0.000000D+00 E= 3.619483D+00
MO Center= -1.7D-01, -3.2D-01, 4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.202434 1 C s 97 -3.368189 4 C s
70 2.846471 3 N py 99 2.230771 4 C py
215 2.130944 9 H s 69 1.728958 3 N px
184 1.690598 7 N s 7 -1.572157 1 C px
72 1.421754 3 N s 12 1.374265 1 C py
Vector 167 Occ=0.000000D+00 E= 3.663652D+00
MO Center= 1.9D-01, 1.2D-02, 7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.626719 2 O s 184 -4.287677 7 N s
159 3.675909 6 N s 126 -3.192263 5 O s
188 -3.104896 7 N s 25 -2.995353 1 C dxy
10 2.919032 1 C s 155 2.884497 6 N s
12 2.856174 1 C py 185 2.021406 7 N px
Vector 168 Occ=0.000000D+00 E= 3.677018D+00
MO Center= -4.6D-02, -3.7D-02, 2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.775831 1 C s 184 -4.438065 7 N s
159 3.572811 6 N s 39 3.385889 2 O s
188 -3.369919 7 N s 126 -2.985833 5 O s
155 2.822072 6 N s 12 2.630830 1 C py
25 -2.124032 1 C dxy 185 1.910346 7 N px
Vector 169 Occ=0.000000D+00 E= 3.703458D+00
MO Center= -2.7D-01, -7.8D-03, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.332210 2 O s 10 -2.917470 1 C s
8 2.042855 1 C py 126 1.972586 5 O s
25 -1.793696 1 C dxy 97 -1.696966 4 C s
215 1.673348 9 H s 68 -1.596791 3 N s
95 -1.583525 4 C py 85 -1.379354 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.756754D+00
MO Center= -2.8D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.205770 8 H pz 213 -0.707899 8 H pz
26 0.588751 1 C dxz 184 -0.354523 7 N s
69 -0.317430 3 N px 17 -0.315138 1 C pz
46 0.316375 2 O pz 191 0.307417 7 N pz
57 0.299257 2 O dyz 28 -0.294246 1 C dyz
Vector 171 Occ=0.000000D+00 E= 3.788647D+00
MO Center= -3.5D-01, 3.9D-01, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 1.214552 6 N s 159 1.105379 6 N s
97 -1.090363 4 C s 184 -1.088908 7 N s
115 -0.803424 4 C dyz 39 0.797505 2 O s
220 -0.791030 9 H pz 25 -0.762711 1 C dxy
99 0.759704 4 C py 156 -0.762079 6 N px
Vector 172 Occ=0.000000D+00 E= 3.832723D+00
MO Center= -1.6D-01, -6.3D-03, 4.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.974698 3 N s 97 -5.163773 4 C s
99 5.017744 4 C py 155 4.513000 6 N s
69 4.443726 3 N px 126 -4.342554 5 O s
10 -4.016782 1 C s 72 3.607145 3 N s
156 -2.700692 6 N px 12 -2.451334 1 C py
Vector 173 Occ=0.000000D+00 E= 3.928300D+00
MO Center= 3.4D-01, 3.7D-01, 3.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.562625 7 N s 97 2.823688 4 C s
39 -2.769541 2 O s 10 -2.209687 1 C s
12 -2.203480 1 C py 188 2.023221 7 N s
111 -1.831219 4 C dxx 226 -1.686104 10 H s
93 -1.653226 4 C s 112 -1.644156 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.960021D+00
MO Center= 1.0D+00, -1.3D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.031679 4 C s 99 -1.499303 4 C py
155 -1.342856 6 N s 126 1.171324 5 O s
156 1.096957 6 N px 183 -1.086515 7 N pz
184 1.028625 7 N s 157 0.948762 6 N py
225 -0.869129 10 H s 68 -0.864439 3 N s
Vector 175 Occ=0.000000D+00 E= 4.037088D+00
MO Center= -3.4D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.546298 3 N s 184 -3.201543 7 N s
155 2.926161 6 N s 99 2.254168 4 C py
11 2.050034 1 C px 12 -1.947855 1 C py
70 -1.955886 3 N py 188 -1.834468 7 N s
69 1.751522 3 N px 97 -1.588809 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052617D+00
MO Center= -7.4D-01, 1.8D-01, -6.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.783338 3 N s 71 1.359467 3 N pz
39 -1.116271 2 O s 67 -1.087528 3 N pz
73 1.024981 3 N px 216 1.028893 9 H s
12 -1.012156 1 C py 69 0.975305 3 N px
25 0.921520 1 C dxy 97 -0.874325 4 C s
Vector 177 Occ=0.000000D+00 E= 4.066688D+00
MO Center= -1.2D-01, -1.9D-01, 2.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.668341 1 C dxy 39 -1.703752 2 O s
226 -1.610568 10 H s 10 1.572718 1 C s
156 1.347267 6 N px 216 1.258212 9 H s
155 -1.190575 6 N s 14 1.172702 1 C s
160 1.117282 6 N px 97 1.069259 4 C s
Vector 178 Occ=0.000000D+00 E= 4.099885D+00
MO Center= 8.2D-01, 1.6D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.366706 3 N s 155 1.291192 6 N s
158 -1.243498 6 N pz 12 -1.207473 1 C py
156 -1.174920 6 N px 98 -1.149264 4 C px
39 -1.090383 2 O s 154 1.085630 6 N pz
99 0.994819 4 C py 97 -0.970124 4 C s
Vector 179 Occ=0.000000D+00 E= 4.125144D+00
MO Center= 3.3D-01, 1.6D-01, 4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.229416 7 N s 157 2.809241 6 N py
39 -2.301000 2 O s 98 -2.025575 4 C px
12 -2.001280 1 C py 70 -1.634950 3 N py
25 1.486372 1 C dxy 186 1.474386 7 N py
82 -1.208006 3 N dxx 188 1.210236 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174839D+00
MO Center= -4.5D-01, -9.7D-01, 6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.806392 4 C py 68 3.771748 3 N s
184 -3.493635 7 N s 155 3.369458 6 N s
159 3.257158 6 N s 126 -3.095919 5 O s
97 -2.889140 4 C s 188 -2.584200 7 N s
72 2.030982 3 N s 11 1.875726 1 C px
Vector 181 Occ=0.000000D+00 E= 4.220714D+00
MO Center= 4.4D-01, 1.7D-01, 7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.888683 6 N s 68 3.359496 3 N s
184 2.237037 7 N s 93 -2.088014 4 C s
114 -2.012978 4 C dyy 69 1.997811 3 N px
156 -1.962601 6 N px 111 -1.937228 4 C dxx
101 1.869387 4 C s 159 -1.843121 6 N s
Vector 182 Occ=0.000000D+00 E= 4.317381D+00
MO Center= -1.1D-01, -5.2D-01, 7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.935170 3 N s 97 -3.335818 4 C s
69 2.675722 3 N px 70 -2.652392 3 N py
11 2.589820 1 C px 39 2.415036 2 O s
155 2.161628 6 N s 10 -2.106005 1 C s
72 2.018264 3 N s 98 -1.887233 4 C px
Vector 183 Occ=0.000000D+00 E= 4.326583D+00
MO Center= -3.1D-01, 2.7D-01, -3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.926806 4 C s 68 -4.237693 3 N s
69 -3.187746 3 N px 114 3.160992 4 C dyy
156 3.169745 6 N px 99 -2.812003 4 C py
155 -2.809520 6 N s 184 -2.083808 7 N s
11 1.733268 1 C px 39 1.490908 2 O s
Vector 184 Occ=0.000000D+00 E= 4.868060D+00
MO Center= 6.4D-02, -2.1D-02, 4.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.339331 3 N dyz 167 0.917142 6 N dyz
86 -0.909620 3 N dyz 196 0.825873 7 N dyz
173 -0.781587 6 N dyz 194 0.704712 7 N dxz
202 -0.703528 7 N dyz 200 -0.504877 7 N dxz
184 -0.311511 7 N s 11 0.282094 1 C px
Vector 185 Occ=0.000000D+00 E= 4.903463D+00
MO Center= 1.0D+00, 1.1D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.183242 6 N dxz 194 1.038814 7 N dxz
167 -0.976907 6 N dyz 171 -0.879873 6 N dxz
200 -0.729128 7 N dxz 184 -0.715619 7 N s
173 0.660830 6 N dyz 155 -0.581913 6 N s
196 0.528734 7 N dyz 26 -0.460753 1 C dxz
Vector 186 Occ=0.000000D+00 E= 4.914155D+00
MO Center= 6.3D-01, -5.7D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.726708 7 N s 6 -3.214967 1 C s
24 -2.606399 1 C dxx 27 -2.097733 1 C dyy
185 -2.016117 7 N px 181 -1.932329 7 N px
68 -1.804664 3 N s 7 -1.719053 1 C px
198 1.702681 7 N dxx 10 1.528772 1 C s
Vector 187 Occ=0.000000D+00 E= 4.950594D+00
MO Center= 6.6D-01, -6.4D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.614000 7 N dyz 202 -1.233225 7 N dyz
194 -0.783804 7 N dxz 80 -0.635171 3 N dyz
86 0.595099 3 N dyz 200 0.555147 7 N dxz
28 0.541057 1 C dyz 187 -0.463623 7 N pz
158 0.437566 6 N pz 10 -0.424964 1 C s
Vector 188 Occ=0.000000D+00 E= 4.977470D+00
MO Center= 5.8D-02, 1.0D-01, 2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -3.213384 4 C s 10 3.172532 1 C s
155 2.616449 6 N s 184 -2.421054 7 N s
93 1.590773 4 C s 66 -1.378282 3 N py
95 -1.281949 4 C py 83 -1.195229 3 N dxy
39 -1.170755 2 O s 157 -1.174235 6 N py
Vector 189 Occ=0.000000D+00 E= 4.997151D+00
MO Center= 2.6D-01, 3.0D-01, 4.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.466936 1 C s 167 1.238529 6 N dyz
173 -1.017052 6 N dyz 80 -0.987738 3 N dyz
97 -0.952120 4 C s 86 0.820929 3 N dyz
165 0.637084 6 N dxz 84 0.608682 3 N dxz
171 -0.602594 6 N dxz 26 -0.594602 1 C dxz
Vector 190 Occ=0.000000D+00 E= 5.026484D+00
MO Center= -7.9D-01, -4.4D-02, -7.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.597210 3 N dxz 84 -1.448901 3 N dxz
68 -0.741529 3 N s 10 0.734835 1 C s
184 -0.664818 7 N s 80 -0.629631 3 N dyz
28 0.600196 1 C dyz 69 -0.558704 3 N px
86 0.559830 3 N dyz 115 -0.554988 4 C dyz
Vector 191 Occ=0.000000D+00 E= 5.072062D+00
MO Center= 6.4D-01, 2.8D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.370834 6 N dxz 171 -1.292220 6 N dxz
194 -1.044692 7 N dxz 200 1.047109 7 N dxz
10 0.848474 1 C s 68 -0.806560 3 N s
26 0.709245 1 C dxz 184 -0.655091 7 N s
78 0.541317 3 N dxz 80 0.534912 3 N dyz
Vector 192 Occ=0.000000D+00 E= 5.091238D+00
MO Center= 1.6D-01, 3.5D-01, 2.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.227835 3 N s 184 3.864804 7 N s
97 -2.593844 4 C s 188 -2.433619 7 N s
10 -2.376802 1 C s 157 2.294252 6 N py
159 2.238322 6 N s 186 1.894868 7 N py
126 1.531474 5 O s 155 -1.458992 6 N s
Vector 193 Occ=0.000000D+00 E= 5.109666D+00
MO Center= -7.9D-01, -1.6D+00, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.352334 2 O pz 34 -1.096895 2 O pz
42 -0.865957 2 O pz 84 -0.752963 3 N dxz
155 -0.749638 6 N s 78 0.735483 3 N dxz
10 0.626448 1 C s 188 -0.492347 7 N s
184 -0.437516 7 N s 46 0.411338 2 O pz
Vector 194 Occ=0.000000D+00 E= 5.121040D+00
MO Center= -1.1D-01, 3.3D-01, -2.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.715848 1 C s 184 -2.719004 7 N s
155 -1.923758 6 N s 215 1.637620 9 H s
65 1.197577 3 N px 25 1.130035 1 C dxy
82 -1.056053 3 N dxx 97 0.936620 4 C s
185 0.888317 7 N px 6 -0.838024 1 C s
Vector 195 Occ=0.000000D+00 E= 5.154282D+00
MO Center= 6.7D-01, 1.4D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.515831 3 N s 170 2.203713 6 N dxy
155 -2.015497 6 N s 157 -2.013091 6 N py
126 -1.792768 5 O s 101 -1.729460 4 C s
14 1.660933 1 C s 98 1.572631 4 C px
39 1.522835 2 O s 93 1.384198 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206022D+00
MO Center= -2.8D-01, 2.1D+00, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.476212 5 O pz 121 -1.193435 5 O pz
129 -0.880582 5 O pz 184 -0.511719 7 N s
133 0.506715 5 O pz 104 -0.476057 4 C pz
171 0.458964 6 N dxz 84 -0.383333 3 N dxz
165 -0.377683 6 N dxz 68 -0.333246 3 N s
Vector 197 Occ=0.000000D+00 E= 5.228890D+00
MO Center= 1.8D-01, 3.3D-02, 5.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.713347 7 N s 68 2.237124 3 N s
126 1.948968 5 O s 12 -1.938118 1 C py
170 -1.884052 6 N dxy 185 -1.836506 7 N px
83 -1.554296 3 N dxy 199 -1.527865 7 N dxy
11 -1.416391 1 C px 6 -1.406977 1 C s
Vector 198 Occ=0.000000D+00 E= 5.277836D+00
MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.867208 6 N s 184 -5.710141 7 N s
186 -2.385070 7 N py 39 1.947012 2 O s
12 1.916087 1 C py 159 -1.777569 6 N s
11 1.686384 1 C px 199 1.577465 7 N dxy
193 -1.313246 7 N dxy 97 -1.208352 4 C s
Vector 199 Occ=0.000000D+00 E= 5.297319D+00
MO Center= -4.9D-01, -3.6D-02, -3.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.694501 6 N s 188 -3.473923 7 N s
101 -3.319980 4 C s 68 -3.105496 3 N s
155 -3.103428 6 N s 83 -2.979946 3 N dxy
14 2.860680 1 C s 99 -2.167784 4 C py
93 1.987473 4 C s 186 1.669084 7 N py
Vector 200 Occ=0.000000D+00 E= 5.327976D+00
MO Center= 5.9D-01, 2.1D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.320756 6 N s 184 -2.145278 7 N s
99 1.911291 4 C py 126 -1.444140 5 O s
156 -1.260649 6 N px 130 -1.042806 5 O s
170 -0.979462 6 N dxy 186 -0.966288 7 N py
98 -0.956890 4 C px 112 0.956935 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.395757D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.142267 7 N s 10 2.106300 1 C s
159 1.631742 6 N s 14 1.373064 1 C s
216 -1.270733 9 H s 73 -1.173087 3 N px
6 -1.120755 1 C s 85 1.100852 3 N dyy
24 -1.090941 1 C dxx 11 1.079010 1 C px
Vector 202 Occ=0.000000D+00 E= 5.594068D+00
MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.549614 7 N s 155 -3.789901 6 N s
159 2.986978 6 N s 188 -2.676504 7 N s
25 2.657872 1 C dxy 180 -1.899642 7 N s
97 -1.772327 4 C s 101 -1.713266 4 C s
225 1.696534 10 H s 203 -1.463906 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.757427D+00
MO Center= -3.4D-02, 2.6D-01, 5.2D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.716906 7 N s 159 -2.495686 6 N s
72 2.364514 3 N s 215 2.339311 9 H s
112 -2.287057 4 C dxy 65 1.755836 3 N px
225 -1.673542 10 H s 152 1.657567 6 N px
69 1.406337 3 N px 68 -1.388274 3 N s
Vector 204 Occ=0.000000D+00 E= 5.794243D+00
MO Center= 2.9D-01, 1.9D-01, 5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.023692 4 C s 114 -1.632619 4 C dyy
126 1.441394 5 O s 99 -1.417522 4 C py
156 1.374967 6 N px 12 1.206141 1 C py
82 1.186594 3 N dxx 226 -1.137384 10 H s
160 1.099841 6 N px 215 -1.079878 9 H s
Vector 205 Occ=0.000000D+00 E= 5.801569D+00
MO Center= -3.2D-01, -8.7D-01, 6.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.310005 7 N s 112 2.200217 4 C dxy
68 -1.965442 3 N s 69 -1.727673 3 N px
10 1.662781 1 C s 12 1.560697 1 C py
159 1.547441 6 N s 72 -1.523451 3 N s
25 1.444735 1 C dxy 83 -1.431056 3 N dxy
Vector 206 Occ=0.000000D+00 E= 5.963889D+00
MO Center= -1.8D-01, -5.9D-01, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.524195 6 N s 27 -2.163127 1 C dyy
68 1.852902 3 N s 7 1.603372 1 C px
112 1.435971 4 C dxy 11 1.416624 1 C px
114 -1.411593 4 C dyy 184 -1.418085 7 N s
72 1.314205 3 N s 69 1.288718 3 N px
Vector 207 Occ=0.000000D+00 E= 6.007187D+00
MO Center= -5.9D-02, 3.2D-01, -3.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.694976 3 N s 215 -3.504553 9 H s
225 3.010586 10 H s 155 -2.558943 6 N s
82 2.191137 3 N dxx 170 -1.844878 6 N dxy
159 1.778350 6 N s 72 -1.712499 3 N s
156 -1.618980 6 N px 221 -1.572292 9 H px
Vector 208 Occ=0.000000D+00 E= 6.284524D+00
MO Center= -5.9D-01, -1.4D+00, 8.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.526701 1 C dxy 37 -2.001256 2 O py
8 -1.570902 1 C py 27 1.443278 1 C dyy
54 -1.358814 2 O dxy 7 -1.242247 1 C px
93 1.238825 4 C s 155 -1.235401 6 N s
101 -1.171244 4 C s 33 1.132845 2 O py
Vector 209 Occ=0.000000D+00 E= 6.613752D+00
MO Center= -2.9D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.513950 4 C dyy 95 2.864714 4 C py
124 2.376470 5 O py 93 2.076024 4 C s
25 -1.777888 1 C dxy 143 -1.697025 5 O dyy
155 -1.688852 6 N s 126 -1.626580 5 O s
112 -1.518156 4 C dxy 128 1.477287 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841835D+00
MO Center= -4.2D-01, 1.7D+00, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.699882 5 O dxz 142 -0.884536 5 O dxz
49 0.619437 2 O dxz 113 0.428508 4 C dxz
138 0.400116 5 O dyz 51 -0.385073 2 O dyz
55 -0.366101 2 O dxz 134 -0.247656 5 O dxx
57 0.231167 2 O dyz 144 -0.210243 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863894D+00
MO Center= -8.3D-01, -1.5D+00, 4.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.619528 2 O dxz 55 -0.980319 2 O dxz
136 -0.727049 5 O dxz 51 -0.616245 2 O dyz
142 0.389643 5 O dxz 57 0.386267 2 O dyz
26 0.341664 1 C dxz 52 0.304827 2 O dzz
28 -0.285603 1 C dyz 48 0.250120 2 O dxy
Vector 212 Occ=0.000000D+00 E= 6.910515D+00
MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.412270 4 C dyy 126 -0.993907 5 O s
134 -0.928342 5 O dxx 95 0.878111 4 C py
139 0.868973 5 O dzz 112 -0.862506 4 C dxy
93 0.674789 4 C s 99 0.674810 4 C py
124 0.653789 5 O py 159 0.656002 6 N s
Vector 213 Occ=0.000000D+00 E= 6.930453D+00
MO Center= -9.1D-01, -2.0D+00, 9.4D-02, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.798146 2 O dyz 57 -1.214559 2 O dyz
49 0.780348 2 O dxz 28 -0.631682 1 C dyz
55 -0.514443 2 O dxz 26 -0.441904 1 C dxz
42 -0.344776 2 O pz 84 0.252111 3 N dxz
215 0.197027 9 H s 48 -0.192995 2 O dxy
Vector 214 Occ=0.000000D+00 E= 7.086800D+00
MO Center= -3.4D-01, 2.3D+00, -2.5D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.905151 5 O dyz 144 -1.416837 5 O dyz
115 -0.997083 4 C dyz 129 0.529749 5 O pz
135 -0.326149 5 O dxy 136 -0.322707 5 O dxz
171 0.268627 6 N dxz 139 -0.246333 5 O dzz
141 0.242212 5 O dxy 142 0.241812 5 O dxz
Vector 215 Occ=0.000000D+00 E= 7.182786D+00
MO Center= -9.0D-01, -2.0D+00, 9.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.546540 2 O s 40 1.895180 2 O px
27 -1.659489 1 C dyy 205 -1.601453 8 H s
184 1.456864 7 N s 47 -1.066184 2 O dxx
25 1.044709 1 C dxy 6 -1.017802 1 C s
159 -0.986172 6 N s 58 -0.943662 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.294670D+00
MO Center= -6.9D-01, -4.4D-01, -3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.152382 2 O s 126 3.099527 5 O s
41 1.482469 2 O py 159 -1.463851 6 N s
128 -1.440479 5 O py 24 -1.363489 1 C dxx
111 -1.268238 4 C dxx 114 -1.274325 4 C dyy
6 -1.160149 1 C s 25 -1.125098 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308764D+00
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.655367 4 C dxy 135 -1.809462 5 O dxy
141 1.724279 5 O dxy 127 -1.001151 5 O px
184 -0.943692 7 N s 159 0.692519 6 N s
151 0.680452 6 N s 111 -0.616929 4 C dxx
39 -0.590929 2 O s 64 -0.586094 3 N s
Vector 218 Occ=0.000000D+00 E= 7.361462D+00
MO Center= -5.9D-01, 2.4D-01, -8.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.954887 5 O s 39 5.465202 2 O s
99 2.752399 4 C py 114 2.669345 4 C dyy
12 2.559360 1 C py 128 2.540652 5 O py
184 -1.696109 7 N s 93 1.500043 4 C s
24 -1.461690 1 C dxx 6 -1.345754 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445697D+00
MO Center= -8.9D-01, -1.8D+00, 7.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.161130 7 N s 126 2.890482 5 O s
159 -2.721816 6 N s 101 2.577371 4 C s
41 -2.476161 2 O py 54 -2.270609 2 O dxy
11 -2.228622 1 C px 14 -2.220330 1 C s
184 2.074087 7 N s 48 1.972256 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782490D+00
MO Center= -2.8D-01, -7.8D-01, 6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.232643 1 C s 6 5.564880 1 C s
97 3.545324 4 C s 18 -3.078940 1 C dxx
23 -3.080164 1 C dzz 21 -3.044732 1 C dyy
24 -2.962550 1 C dxx 27 -2.931086 1 C dyy
29 -2.896390 1 C dzz 93 1.770483 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874485D+00
MO Center= -1.2D-01, 1.1D+00, -9.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.041437 4 C s 93 5.454799 4 C s
159 -3.580878 6 N s 114 -3.201241 4 C dyy
188 3.100118 7 N s 108 -3.056367 4 C dyy
110 -3.017467 4 C dzz 105 -2.987608 4 C dxx
116 -2.844469 4 C dzz 111 -2.789214 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273182D+01
MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.207638 7 N s 155 -5.948005 6 N s
188 -5.051159 7 N s 180 4.934236 7 N s
159 4.486043 6 N s 151 -3.821921 6 N s
14 2.712087 1 C s 197 -2.513100 7 N dzz
192 -2.499570 7 N dxx 195 -2.440515 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281627D+01
MO Center= -9.8D-01, 1.7D-01, -1.2D-01, r^2= 5.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.702073 3 N s 64 6.410569 3 N s
81 -3.275942 3 N dzz 79 -3.229431 3 N dyy
76 -3.200708 3 N dxx 82 -3.054897 3 N dxx
85 -2.962296 3 N dyy 87 -2.817481 3 N dzz
72 -1.999454 3 N s 60 -1.883591 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288326D+01
MO Center= 1.0D+00, 4.0D-02, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.341325 6 N s 151 5.227187 6 N s
180 4.590363 7 N s 184 3.897300 7 N s
166 -2.555719 6 N dyy 168 -2.512067 6 N dzz
163 -2.470777 6 N dxx 172 -2.186189 6 N dyy
169 -2.117086 6 N dxx 195 -2.124562 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767256D+01
MO Center= -8.6D-01, -1.6D+00, 5.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.178407 2 O s 39 6.151723 2 O s
47 -3.115368 2 O dxx 50 -3.107658 2 O dyy
52 -3.122567 2 O dzz 122 2.806206 5 O s
56 -2.640763 2 O dyy 58 -2.619713 2 O dzz
43 -2.601107 2 O s 53 -2.609138 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777570D+01
MO Center= -4.1D-01, 1.8D+00, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.972604 5 O s 122 6.940910 5 O s
39 -3.225496 2 O s 137 -3.128824 5 O dyy
134 -3.107699 5 O dxx 139 -3.114556 5 O dzz
99 -3.024655 4 C py 140 -2.776780 5 O dxx
145 -2.762531 5 O dzz 155 -2.713859 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579191D+01
MO Center= -1.0D-01, 1.2D+00, -9.6D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.460566 4 C s 93 5.115096 4 C s
89 -4.527903 4 C s 159 -4.012696 6 N s
111 -3.372760 4 C dxx 116 -3.365565 4 C dzz
114 -3.271809 4 C dyy 188 3.228382 7 N s
110 -2.852733 4 C dzz 105 -2.760717 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588021D+01
MO Center= -2.9D-01, -8.9D-01, 7.9D-02, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.855031 1 C s 6 5.283770 1 C s
2 -4.539998 1 C s 97 3.393067 4 C s
29 -3.338592 1 C dzz 27 -3.242078 1 C dyy
24 -3.172729 1 C dxx 23 -2.864538 1 C dzz
18 -2.745134 1 C dxx 21 -2.731205 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024760D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.937197 7 N s 180 4.265709 7 N s
188 -3.758374 7 N s 176 -3.550603 7 N s
68 3.291249 3 N s 155 3.112138 6 N s
151 2.573844 6 N s 201 -2.208943 7 N dyy
203 -2.148005 7 N dzz 175 2.113480 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118128D+01
MO Center= 7.5D-01, 5.1D-02, 1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.266352 6 N s 184 -6.919419 7 N s
188 5.265135 7 N s 159 -4.887110 6 N s
68 3.957105 3 N s 147 -3.228859 6 N s
151 3.148650 6 N s 180 -2.742795 7 N s
176 2.656605 7 N s 101 2.618465 4 C s
Vector 231 Occ=0.000000D+00 E= 5.135482D+01
MO Center= -4.2D-01, 2.8D-01, -5.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.075720 3 N s 155 -4.448713 6 N s
64 4.115808 3 N s 159 4.000607 6 N s
60 -3.843310 3 N s 82 -2.910555 3 N dxx
72 -2.872050 3 N s 85 -2.726707 3 N dyy
151 -2.555977 6 N s 87 -2.540517 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707150D+01
MO Center= -5.7D-01, 6.2D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.737087 5 O s 122 3.982417 5 O s
39 3.612502 2 O s 118 -3.376156 5 O s
35 3.353140 2 O s 31 -2.731445 2 O s
117 2.112844 5 O s 140 -1.989087 5 O dxx
145 -1.985457 5 O dzz 43 -1.975159 2 O s
Vector 233 Occ=0.000000D+00 E= 6.741667D+01
MO Center= -7.0D-01, -3.5D-01, -4.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.861320 2 O s 126 -5.862631 5 O s
35 3.981208 2 O s 31 -3.403764 2 O s
122 -3.046784 5 O s 184 -3.055936 7 N s
118 2.744521 5 O s 99 2.711991 4 C py
155 2.575165 6 N s 30 2.118981 2 O s
center of mass
--------------
x = -0.19931323 y = 0.10970893 z = 0.01681621
moments of inertia (a.u.)
------------------
796.206075341179 -71.601277074531 -26.314164961696
-71.601277074531 249.536565268864 65.739474622479
-26.314164961696 65.739474622479 1025.707054506796
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.046947 5.147367 5.147367 -10.341682
1 0 1 0 -1.291863 -2.700591 -2.700591 4.109319
1 0 0 1 0.126448 -0.453662 -0.453662 1.033772
2 2 0 0 -25.450234 -80.699704 -80.699704 135.949174
2 1 1 0 2.239636 -18.247785 -18.247785 38.735206
2 1 0 1 0.068409 -7.038464 -7.038464 14.145337
2 0 2 0 -33.166390 -221.609381 -221.609381 410.052372
2 0 1 1 0.448180 17.198066 17.198066 -33.947952
2 0 0 2 -30.206761 -17.738275 -17.738275 5.269790
Line search:
step= 1.00 grad=-6.3D-05 hess= 2.1D-05 energy= -392.709101 mode=downhill
new step= 1.49 predicted energy= -392.709106
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 22
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.29824917 -0.97433624 0.08737080
2 O 8.0000 -0.92551362 -2.14985757 0.10403242
3 N 7.0000 -1.00598103 0.17089049 -0.11663213
4 C 6.0000 -0.09924359 1.24319703 -0.10290051
5 O 8.0000 -0.33265468 2.41634884 -0.26305880
6 N 7.0000 1.08145860 0.59978144 0.13526580
7 N 7.0000 0.96147565 -0.77828870 0.22987339
8 H 1.0000 -0.26649704 -2.83486977 0.26075069
9 H 1.0000 -1.99988291 0.27143323 -0.21811830
10 H 1.0000 1.98409373 1.03594936 0.15106545
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.7979998288
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3442025997 4.0899157090 1.0730959780
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2266.8
Time prior to 1st pass: 2266.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7090392298 -6.96D+02 1.70D-04 4.06D-04 2273.8
d= 0,ls=0.0,diis 2 -392.7091026470 -6.34D-05 2.25D-05 1.12D-05 2280.5
d= 0,ls=0.0,diis 3 -392.7091054816 -2.83D-06 4.96D-06 1.36D-06 2287.4
d= 0,ls=0.0,diis 4 -392.7091055555 -7.39D-08 2.53D-06 1.02D-06 2294.5
Total DFT energy = -392.709105555487
One electron energy = -1134.693635825824
Coulomb energy = 489.011421035527
Exchange-Corr. energy = -49.824890593976
Nuclear repulsion energy = 302.797999828786
Numeric. integr. density = 51.999986723177
Total iterative time = 27.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970449D+01
MO Center= -9.3D-01, -2.1D+00, 1.0D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025264 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960224D+01
MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464457 5 O s
126 0.029917 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482392D+01
MO Center= 1.1D+00, 6.0D-01, 1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458880 6 N s
155 0.039761 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481972D+01
MO Center= -1.0D+00, 1.7D-01, -1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458889 3 N s
68 0.038185 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479211D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.041059 7 N s 188 -0.029130 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069552D+01
MO Center= -3.0D-01, -9.7D-01, 8.7D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453216 1 C s
10 0.069926 1 C s 6 0.028098 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069081D+01
MO Center= -9.9D-02, 1.2D+00, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566502 4 C s 89 0.453285 4 C s
97 0.068653 4 C s 93 0.026717 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260700D+00
MO Center= -4.6D-01, -1.4D+00, 9.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404301 2 O s 39 0.249944 2 O s
6 0.212146 1 C s 64 0.153649 3 N s
180 0.143261 7 N s 31 -0.138023 2 O s
151 0.129453 6 N s 10 0.099306 1 C s
93 0.091131 4 C s 2 -0.088605 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209691D+00
MO Center= -1.1D-01, 1.3D-01, -3.9D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.274565 2 O s 151 -0.231850 6 N s
122 -0.222209 5 O s 93 -0.208883 4 C s
39 0.198625 2 O s 126 -0.171284 5 O s
64 -0.164676 3 N s 180 -0.131671 7 N s
97 -0.095552 4 C s 31 -0.093774 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147414D+00
MO Center= -3.0D-02, 1.2D+00, -9.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397810 5 O s 126 0.264919 5 O s
180 -0.198005 7 N s 151 -0.162828 6 N s
118 -0.137011 5 O s 35 0.124428 2 O s
93 0.116439 4 C s 95 0.113455 4 C py
91 0.096221 4 C py 124 -0.089492 5 O py
Vector 11 Occ=2.000000D+00 E=-1.047899D+00
MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419859 3 N s 151 -0.234875 6 N s
68 0.183968 3 N s 180 -0.171970 7 N s
60 -0.144209 3 N s 155 -0.123964 6 N s
184 -0.097864 7 N s 59 -0.092905 3 N s
147 0.082816 6 N s 6 0.075824 1 C s
Vector 12 Occ=2.000000D+00 E=-9.402998D-01
MO Center= 5.3D-01, 3.3D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301157 6 N s 180 -0.297977 7 N s
6 -0.216220 1 C s 122 -0.140109 5 O s
155 0.138984 6 N s 93 0.135499 4 C s
184 -0.119826 7 N s 35 0.112410 2 O s
147 -0.101149 6 N s 176 0.100523 7 N s
Vector 13 Occ=2.000000D+00 E=-7.754635D-01
MO Center= -2.0D-01, -3.9D-01, 4.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.212727 4 C s 37 -0.179581 2 O py
66 0.153848 3 N py 152 -0.140475 6 N px
6 -0.137757 1 C s 7 0.130370 1 C px
33 -0.120942 2 O py 41 -0.118074 2 O py
225 -0.116936 10 H s 151 -0.114477 6 N s
Vector 14 Occ=2.000000D+00 E=-7.564060D-01
MO Center= -3.0D-01, -1.6D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.237544 1 C s 180 -0.167952 7 N s
65 0.156715 3 N px 93 0.152192 4 C s
215 -0.145786 9 H s 37 0.140674 2 O py
64 -0.139112 3 N s 152 -0.129420 6 N px
68 -0.115198 3 N s 153 0.114064 6 N py
Vector 15 Occ=2.000000D+00 E=-6.635398D-01
MO Center= -2.8D-01, -4.2D-01, 3.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197149 1 C py 66 -0.155857 3 N py
93 -0.149268 4 C s 182 0.147854 7 N py
153 -0.144284 6 N py 65 0.128829 3 N px
4 0.127793 1 C py 37 -0.127930 2 O py
126 0.123342 5 O s 215 -0.121489 9 H s
Vector 16 Occ=2.000000D+00 E=-6.350512D-01
MO Center= -1.2D-01, -6.5D-01, 7.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.215066 2 O py 153 -0.162259 6 N py
66 0.146338 3 N py 33 0.144583 2 O py
41 0.143294 2 O py 205 -0.133926 8 H s
8 -0.126643 1 C py 93 0.115634 4 C s
94 -0.110672 4 C px 149 -0.106411 6 N py
Vector 17 Occ=2.000000D+00 E=-5.997312D-01
MO Center= -1.9D-02, 2.6D-01, -1.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.195894 6 N px 65 0.181153 3 N px
225 0.141321 10 H s 94 -0.137456 4 C px
148 0.131379 6 N px 215 -0.129495 9 H s
9 -0.120963 1 C pz 61 0.120325 3 N px
96 -0.112426 4 C pz 156 0.102729 6 N px
Vector 18 Occ=2.000000D+00 E=-5.930420D-01
MO Center= -7.5D-02, 5.1D-02, 2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.147405 1 C pz 67 0.143846 3 N pz
94 -0.139408 4 C px 152 0.139242 6 N px
38 0.129343 2 O pz 154 0.127186 6 N pz
65 0.125329 3 N px 71 0.113838 3 N pz
183 0.113601 7 N pz 42 0.111055 2 O pz
Vector 19 Occ=2.000000D+00 E=-5.334386D-01
MO Center= -5.0D-01, 7.4D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265064 5 O s 124 0.251270 5 O py
36 0.222595 2 O px 122 0.206300 5 O s
120 0.177925 5 O py 95 -0.174692 4 C py
40 0.172905 2 O px 128 0.159948 5 O py
32 0.151791 2 O px 93 -0.146278 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119248D-01
MO Center= -4.1D-01, -4.6D-01, 2.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.294795 2 O pz 42 0.257483 2 O pz
34 0.197065 2 O pz 96 -0.177525 4 C pz
125 -0.138311 5 O pz 154 -0.126863 6 N pz
129 -0.118795 5 O pz 92 -0.112061 4 C pz
9 0.109765 1 C pz 158 -0.108029 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.111654D-01
MO Center= -4.5D-01, -2.9D-01, 2.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.267342 2 O px 40 0.210239 2 O px
39 -0.192189 2 O s 32 0.182070 2 O px
124 -0.175647 5 O py 126 -0.146769 5 O s
95 0.130423 4 C py 122 -0.129014 5 O s
120 -0.125075 5 O py 35 -0.124141 2 O s
Vector 22 Occ=2.000000D+00 E=-4.296164D-01
MO Center= 2.1D-01, 4.1D-01, 7.8D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.224976 5 O pz 183 -0.214054 7 N pz
129 0.190640 5 O pz 154 -0.182455 6 N pz
187 -0.175911 7 N pz 38 0.157934 2 O pz
158 -0.153693 6 N pz 121 0.150666 5 O pz
42 0.144907 2 O pz 179 -0.138236 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.258136D-01
MO Center= 7.9D-01, -3.1D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.252405 7 N s 181 0.250260 7 N px
184 0.211576 7 N s 185 0.212084 7 N px
177 0.175882 7 N px 182 -0.171862 7 N py
186 -0.151636 7 N py 6 -0.140909 1 C s
123 0.138265 5 O px 151 -0.127665 6 N s
Vector 24 Occ=2.000000D+00 E=-3.944690D-01
MO Center= -5.3D-01, 9.2D-02, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323790 3 N pz 71 0.297481 3 N pz
63 0.207995 3 N pz 38 -0.174971 2 O pz
154 -0.173959 6 N pz 42 -0.164189 2 O pz
158 -0.159661 6 N pz 125 -0.132765 5 O pz
34 -0.117035 2 O pz 129 -0.115112 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.570959D-01
MO Center= -1.2D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.363773 5 O px 127 0.330772 5 O px
119 0.246941 5 O px 184 -0.146856 7 N s
159 -0.144491 6 N s 112 0.143433 4 C dxy
66 0.127794 3 N py 182 0.107823 7 N py
153 -0.093582 6 N py 152 0.089573 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906605D-01
MO Center= 3.1D-01, 2.9D-01, 5.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.244806 6 N pz 154 0.235995 6 N pz
183 -0.228878 7 N pz 187 -0.225260 7 N pz
125 -0.214464 5 O pz 129 -0.199146 5 O pz
9 -0.164219 1 C pz 13 -0.155683 1 C pz
150 0.154097 6 N pz 179 -0.150743 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.149668D-02
MO Center= -6.8D-01, -2.3D+00, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.830417 4 C s 207 -1.715486 8 H s
188 1.540629 7 N s 16 -1.473445 1 C py
14 -1.420310 1 C s 72 1.233540 3 N s
217 -0.969993 9 H s 103 -0.604176 4 C py
73 -0.456649 3 N px 227 -0.449780 10 H s
Vector 28 Occ=0.000000D+00 E= 6.621261D-03
MO Center= 2.9D-01, -4.0D-01, 8.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.602434 8 H s 227 -1.485806 10 H s
217 -1.318611 9 H s 16 1.080648 1 C py
188 1.007127 7 N s 160 0.698688 6 N px
161 0.530951 6 N py 226 -0.521536 10 H s
73 -0.481875 3 N px 130 0.455267 5 O s
Vector 29 Occ=0.000000D+00 E= 1.166976D-02
MO Center= 1.8D-01, 4.5D-01, -1.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.190231 9 H s 227 -2.172361 10 H s
188 1.967911 7 N s 14 -1.612272 1 C s
160 1.543161 6 N px 73 1.528655 3 N px
101 1.530467 4 C s 159 -1.485173 6 N s
16 -0.957548 1 C py 216 0.764088 9 H s
Vector 30 Occ=0.000000D+00 E= 4.181173D-02
MO Center= -2.9D-01, -3.9D-01, 2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.599434 1 C pz 104 0.981041 4 C pz
75 -0.695511 3 N pz 160 0.539904 6 N px
73 0.501827 3 N px 191 -0.437519 7 N pz
16 0.312990 1 C py 226 -0.301917 10 H s
216 0.257343 9 H s 46 -0.240617 2 O pz
Vector 31 Occ=0.000000D+00 E= 5.159687D-02
MO Center= -9.2D-02, -4.1D-02, 5.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.391511 1 C s 101 5.041609 4 C s
72 -3.458215 3 N s 188 -3.138024 7 N s
97 1.905360 4 C s 10 1.878442 1 C s
217 -1.664972 9 H s 227 -1.582169 10 H s
159 -1.497520 6 N s 73 -1.456194 3 N px
Vector 32 Occ=0.000000D+00 E= 5.983846D-02
MO Center= -1.2D+00, 8.1D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.681705 4 C s 103 -3.657267 4 C py
16 -2.947810 1 C py 159 -2.741292 6 N s
15 -2.446196 1 C px 72 -2.405448 3 N s
130 2.115466 5 O s 43 -2.091772 2 O s
207 -1.883430 8 H s 188 1.509187 7 N s
Vector 33 Occ=0.000000D+00 E= 6.225123D-02
MO Center= 4.4D-01, -2.9D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.916273 7 N s 15 -4.255394 1 C px
159 -2.729647 6 N s 16 2.152898 1 C py
72 -2.119109 3 N s 101 1.688025 4 C s
102 1.682366 4 C px 130 -1.621991 5 O s
217 -1.602656 9 H s 103 1.392713 4 C py
Vector 34 Occ=0.000000D+00 E= 7.022198D-02
MO Center= 2.0D-01, -4.1D-01, 5.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.942728 4 C s 13 -0.676056 1 C pz
191 0.554201 7 N pz 72 -0.504032 3 N s
159 -0.495357 6 N s 187 0.372709 7 N pz
162 -0.332900 6 N pz 9 -0.327229 1 C pz
104 -0.327581 4 C pz 14 0.315472 1 C s
Vector 35 Occ=0.000000D+00 E= 8.391225D-02
MO Center= -3.6D-01, 3.6D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.083081 1 C pz 104 -1.722872 4 C pz
191 -0.755454 7 N pz 160 -0.712050 6 N px
100 0.463169 4 C pz 162 0.389582 6 N pz
46 -0.384626 2 O pz 75 -0.385178 3 N pz
226 0.382113 10 H s 159 0.316766 6 N s
Vector 36 Occ=0.000000D+00 E= 9.150256D-02
MO Center= -2.7D-01, 9.5D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.870035 4 C pz 17 -0.982474 1 C pz
162 -0.763818 6 N pz 133 -0.658743 5 O pz
100 0.589321 4 C pz 75 -0.530948 3 N pz
191 0.518123 7 N pz 102 -0.394298 4 C px
13 0.313198 1 C pz 96 0.283757 4 C pz
Vector 37 Occ=0.000000D+00 E= 9.648322D-02
MO Center= 2.4D-02, -8.0D-01, 5.6D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.285059 7 N s 72 6.667840 3 N s
14 5.323687 1 C s 159 4.704284 6 N s
16 -4.452947 1 C py 101 -3.868559 4 C s
207 -3.722116 8 H s 103 3.521864 4 C py
43 -3.056765 2 O s 102 2.906198 4 C px
Vector 38 Occ=0.000000D+00 E= 1.089051D-01
MO Center= -1.4D-01, 9.5D-01, -1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.529560 6 N s 14 8.356564 1 C s
101 -7.782245 4 C s 102 -6.508818 4 C px
72 -3.436367 3 N s 227 3.116338 10 H s
103 3.058007 4 C py 217 -3.024488 9 H s
188 -2.697522 7 N s 15 -2.355066 1 C px
Vector 39 Occ=0.000000D+00 E= 1.179936D-01
MO Center= 8.6D-02, -9.9D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.127663 4 C s 14 -17.312705 1 C s
188 11.933125 7 N s 16 -10.622607 1 C py
159 -8.536129 6 N s 103 -7.761430 4 C py
207 -3.229409 8 H s 74 -2.770532 3 N py
190 2.732414 7 N py 161 2.639834 6 N py
Vector 40 Occ=0.000000D+00 E= 1.365698D-01
MO Center= 1.9D-01, 1.7D-01, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.355288 6 N s 188 -1.750169 7 N s
75 1.139267 3 N pz 161 -1.110853 6 N py
73 -1.080630 3 N px 160 -1.056714 6 N px
162 -0.994718 6 N pz 16 0.978977 1 C py
101 -0.929353 4 C s 190 -0.777663 7 N py
Vector 41 Occ=0.000000D+00 E= 1.382901D-01
MO Center= -2.6D+00, 2.1D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.486335 1 C s 159 9.470646 6 N s
101 -7.414187 4 C s 16 7.302061 1 C py
73 -6.328224 3 N px 188 -5.789646 7 N s
217 -5.003047 9 H s 72 -4.938647 3 N s
103 3.379165 4 C py 10 3.143231 1 C s
Vector 42 Occ=0.000000D+00 E= 1.439932D-01
MO Center= 1.0D+00, 4.5D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.548898 7 N s 14 6.943610 1 C s
159 -6.851028 6 N s 161 5.261392 6 N py
101 -4.146594 4 C s 190 3.853762 7 N py
160 3.527940 6 N px 72 2.499035 3 N s
227 -2.443378 10 H s 74 1.859985 3 N py
Vector 43 Occ=0.000000D+00 E= 1.530137D-01
MO Center= 1.7D+00, 5.1D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.081046 7 N s 159 -6.822879 6 N s
160 -4.383788 6 N px 190 4.172894 7 N py
227 3.443872 10 H s 73 -3.289463 3 N px
101 -2.958385 4 C s 161 2.500635 6 N py
97 -1.927015 4 C s 16 -1.896721 1 C py
Vector 44 Occ=0.000000D+00 E= 1.724389D-01
MO Center= -4.0D-01, -1.2D+00, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.920192 4 C s 16 -12.239994 1 C py
14 -9.657411 1 C s 159 -6.696344 6 N s
10 5.242655 1 C s 103 -5.124184 4 C py
188 4.686441 7 N s 207 -4.040732 8 H s
190 3.687752 7 N py 160 -2.459220 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854113D-01
MO Center= 3.8D-01, -5.2D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.918036 4 C s 97 -3.315752 4 C s
15 -2.617188 1 C px 103 -2.419653 4 C py
189 2.410490 7 N px 188 -2.346550 7 N s
160 -2.156279 6 N px 16 -2.095040 1 C py
72 -2.055477 3 N s 43 -2.001225 2 O s
Vector 46 Occ=0.000000D+00 E= 2.003971D-01
MO Center= -1.7D-01, 3.5D-01, 9.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.406157 4 C s 72 -4.401481 3 N s
16 -4.069959 1 C py 159 -3.946274 6 N s
14 -3.654788 1 C s 97 2.840568 4 C s
103 -2.616158 4 C py 75 -1.812261 3 N pz
104 1.778421 4 C pz 162 -1.564759 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.008461D-01
MO Center= 1.1D-01, 4.5D-02, -9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.893340 4 C s 159 -6.583380 6 N s
72 -6.224393 3 N s 16 -5.567539 1 C py
14 -4.570281 1 C s 97 4.379763 4 C s
103 -4.110413 4 C py 188 1.946872 7 N s
73 -1.703038 3 N px 162 1.669590 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.079066D-01
MO Center= 6.4D-01, -8.2D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.819156 7 N pz 162 -2.097007 6 N pz
101 1.756491 4 C s 17 -1.100458 1 C pz
16 -1.013495 1 C py 75 0.879624 3 N pz
14 -0.843448 1 C s 46 -0.695121 2 O pz
187 -0.583575 7 N pz 189 -0.534783 7 N px
Vector 49 Occ=0.000000D+00 E= 2.181625D-01
MO Center= 1.2D-01, -1.1D+00, 2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.947123 1 C s 72 -8.786855 3 N s
16 6.160975 1 C py 188 -4.175032 7 N s
10 4.102533 1 C s 97 3.732322 4 C s
101 -3.628620 4 C s 206 2.982747 8 H s
159 -2.692178 6 N s 184 1.874657 7 N s
Vector 50 Occ=0.000000D+00 E= 2.294236D-01
MO Center= -4.9D-01, 7.8D-02, -2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.931442 1 C s 74 5.351850 3 N py
16 5.298016 1 C py 15 -3.895912 1 C px
102 3.553111 4 C px 101 -3.174492 4 C s
190 -3.144951 7 N py 160 2.796459 6 N px
161 -2.368828 6 N py 159 -2.232730 6 N s
Vector 51 Occ=0.000000D+00 E= 2.425572D-01
MO Center= -1.7D-01, -4.4D-01, 1.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.653308 6 N s 101 -11.267270 4 C s
14 8.258643 1 C s 72 -7.939279 3 N s
16 7.004787 1 C py 190 -6.274441 7 N py
188 -5.031965 7 N s 74 4.148221 3 N py
15 -3.909410 1 C px 43 -3.532741 2 O s
Vector 52 Occ=0.000000D+00 E= 2.483040D-01
MO Center= -1.9D-01, -9.4D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.867408 1 C s 101 -8.449780 4 C s
16 8.329165 1 C py 72 -5.923855 3 N s
161 5.916993 6 N py 10 5.847388 1 C s
188 5.593330 7 N s 159 -3.328000 6 N s
73 -2.911487 3 N px 97 2.580286 4 C s
Vector 53 Occ=0.000000D+00 E= 2.506054D-01
MO Center= -5.6D-01, -1.2D+00, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.917273 1 C pz 188 -2.290904 7 N s
14 -2.224560 1 C s 159 2.206041 6 N s
46 -1.902284 2 O pz 161 -1.833355 6 N py
191 -1.576840 7 N pz 16 -1.510146 1 C py
72 1.236749 3 N s 75 -1.214203 3 N pz
Vector 54 Occ=0.000000D+00 E= 2.700478D-01
MO Center= -4.9D-02, 2.5D-01, 4.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.014276 1 C s 159 6.161015 6 N s
188 -5.841475 7 N s 73 -4.575682 3 N px
216 -4.146692 9 H s 226 -3.821028 10 H s
10 3.757955 1 C s 74 3.728610 3 N py
101 -2.884976 4 C s 97 2.422530 4 C s
Vector 55 Occ=0.000000D+00 E= 2.823299D-01
MO Center= -4.5D-02, 2.7D-01, -2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.091616 7 N s 14 10.256562 1 C s
101 -8.829390 4 C s 226 4.506117 10 H s
160 -4.152394 6 N px 74 4.127212 3 N py
73 4.067566 3 N px 43 -3.983342 2 O s
216 3.815432 9 H s 161 -3.674762 6 N py
Vector 56 Occ=0.000000D+00 E= 2.936622D-01
MO Center= 8.9D-03, -4.7D-02, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.304465 7 N s 72 -12.383139 3 N s
161 8.879690 6 N py 159 -8.381131 6 N s
216 6.168603 9 H s 73 5.327663 3 N px
190 4.991243 7 N py 101 -4.913725 4 C s
102 -4.793540 4 C px 14 4.098728 1 C s
Vector 57 Occ=0.000000D+00 E= 3.040559D-01
MO Center= -5.9D-01, -4.4D-01, 1.2D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.483574 6 N s 188 -6.574874 7 N s
72 5.539997 3 N s 101 -4.306748 4 C s
160 -3.590892 6 N px 16 -2.782259 1 C py
45 -2.633465 2 O py 206 -2.343573 8 H s
130 -2.265838 5 O s 189 2.232769 7 N px
Vector 58 Occ=0.000000D+00 E= 3.183348D-01
MO Center= 7.1D-02, 5.1D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.186358 7 N s 159 -15.527354 6 N s
190 8.486727 7 N py 101 -7.331299 4 C s
14 6.004798 1 C s 206 4.407302 8 H s
103 3.913343 4 C py 161 3.817836 6 N py
43 -3.761069 2 O s 97 -3.464985 4 C s
Vector 59 Occ=0.000000D+00 E= 3.207297D-01
MO Center= -3.0D-01, 1.6D+00, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.845826 7 N s 159 -4.215571 6 N s
104 2.885372 4 C pz 190 2.435485 7 N py
133 -2.375884 5 O pz 17 -2.216759 1 C pz
101 -1.849970 4 C s 14 1.601303 1 C s
162 -1.379103 6 N pz 46 1.136539 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.347180D-01
MO Center= 6.5D-03, 7.6D-01, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -14.488199 4 C s 14 14.412013 1 C s
188 -10.190342 7 N s 72 7.074960 3 N s
73 6.793065 3 N px 103 6.187807 4 C py
16 5.352624 1 C py 97 -4.475533 4 C s
216 3.578068 9 H s 206 2.853283 8 H s
Vector 61 Occ=0.000000D+00 E= 3.395245D-01
MO Center= -7.2D-02, 1.4D+00, -9.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.054638 6 N s 188 -28.893149 7 N s
14 14.690629 1 C s 101 -14.656942 4 C s
190 -9.228396 7 N py 161 -7.453769 6 N py
103 7.367514 4 C py 97 -5.282916 4 C s
16 4.612545 1 C py 226 -4.348432 10 H s
Vector 62 Occ=0.000000D+00 E= 3.480574D-01
MO Center= 7.5D-02, 1.2D+00, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 24.654286 6 N s 188 -17.898384 7 N s
14 12.507743 1 C s 101 -12.393127 4 C s
160 -8.690045 6 N px 73 -7.013242 3 N px
103 6.643035 4 C py 161 -6.561047 6 N py
16 5.899621 1 C py 72 -5.706400 3 N s
Vector 63 Occ=0.000000D+00 E= 3.643805D-01
MO Center= 3.5D-02, 3.6D-01, -2.2D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.716014 6 N s 188 -22.680570 7 N s
101 -20.404451 4 C s 14 18.002811 1 C s
16 15.367511 1 C py 72 -11.588866 3 N s
190 -10.633533 7 N py 161 -9.002437 6 N py
103 7.892838 4 C py 130 7.019271 5 O s
Vector 64 Occ=0.000000D+00 E= 3.759000D-01
MO Center= -3.3D-01, -1.1D+00, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.166716 7 N s 43 -12.822974 2 O s
101 8.983248 4 C s 159 -8.394744 6 N s
16 -5.955929 1 C py 97 5.736962 4 C s
160 5.469775 6 N px 74 -3.955108 3 N py
161 3.759730 6 N py 14 -3.448186 1 C s
Vector 65 Occ=0.000000D+00 E= 3.865977D-01
MO Center= -5.7D-02, -3.9D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.237885 4 C s 16 -9.752163 1 C py
188 7.956444 7 N s 159 -7.577487 6 N s
14 -7.262741 1 C s 160 -7.218086 6 N px
190 6.109686 7 N py 103 -5.544304 4 C py
10 5.398348 1 C s 43 -5.399586 2 O s
Vector 66 Occ=0.000000D+00 E= 4.034416D-01
MO Center= -6.3D-01, 1.2D+00, -1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.996382 5 O s 188 -9.855770 7 N s
74 -6.474288 3 N py 161 -4.983009 6 N py
159 4.492136 6 N s 97 -4.303178 4 C s
132 -4.227066 5 O py 190 -3.097202 7 N py
101 -3.042213 4 C s 45 -3.005676 2 O py
Vector 67 Occ=0.000000D+00 E= 4.761638D-01
MO Center= -4.9D-01, -3.0D-02, -1.4D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.317307 6 N s 101 -7.664344 4 C s
216 -6.527453 9 H s 73 -5.339102 3 N px
16 4.951640 1 C py 188 -4.347069 7 N s
130 4.070721 5 O s 14 3.911274 1 C s
12 3.402089 1 C py 43 3.194615 2 O s
Vector 68 Occ=0.000000D+00 E= 5.052318D-01
MO Center= -5.1D-04, 3.6D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.570646 6 N s 188 -12.942935 7 N s
97 -11.463966 4 C s 101 -10.008464 4 C s
14 7.925689 1 C s 10 7.600163 1 C s
190 -5.414504 7 N py 130 4.442837 5 O s
226 -3.958819 10 H s 74 3.901902 3 N py
Vector 69 Occ=0.000000D+00 E= 5.218438D-01
MO Center= -2.3D-01, -6.4D-01, 6.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.611094 6 N s 10 5.793581 1 C s
97 -4.682348 4 C s 188 -4.287150 7 N s
206 -3.387514 8 H s 16 -2.992111 1 C py
130 2.478658 5 O s 101 2.380172 4 C s
190 -2.355197 7 N py 43 -2.310382 2 O s
Vector 70 Occ=0.000000D+00 E= 5.400078D-01
MO Center= -1.8D-01, -5.5D-02, -9.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.390888 4 C s 159 -3.814564 6 N s
72 -3.412481 3 N s 188 3.265366 7 N s
101 2.101452 4 C s 73 -2.008570 3 N px
190 1.685337 7 N py 13 -1.422987 1 C pz
68 -1.305348 3 N s 93 -1.298883 4 C s
Vector 71 Occ=0.000000D+00 E= 5.591411D-01
MO Center= 4.8D-02, -7.1D-01, 2.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.538650 1 C s 97 12.579015 4 C s
14 5.974823 1 C s 101 5.776020 4 C s
6 -5.085195 1 C s 188 -5.104436 7 N s
72 -5.016759 3 N s 43 -4.474099 2 O s
73 -4.437308 3 N px 184 -4.275867 7 N s
Vector 72 Occ=0.000000D+00 E= 5.795193D-01
MO Center= -3.4D-01, -1.3D+00, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.729583 3 N s 10 11.901014 1 C s
14 9.448555 1 C s 68 -6.145943 3 N s
16 5.775645 1 C py 206 5.588775 8 H s
74 4.635537 3 N py 12 4.590064 1 C py
97 4.014065 4 C s 216 3.699051 9 H s
Vector 73 Occ=0.000000D+00 E= 6.012442D-01
MO Center= -2.9D-01, 9.0D-02, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.709479 7 N s 14 -2.772588 1 C s
159 -2.726851 6 N s 10 -2.697888 1 C s
101 1.932800 4 C s 72 1.911673 3 N s
100 -1.766572 4 C pz 16 -1.740672 1 C py
190 1.599080 7 N py 13 1.405919 1 C pz
Vector 74 Occ=0.000000D+00 E= 6.074929D-01
MO Center= 5.8D-01, -3.2D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.169778 7 N s 72 8.688136 3 N s
68 6.713107 3 N s 14 -6.431941 1 C s
16 -5.325978 1 C py 99 5.296269 4 C py
159 -5.196557 6 N s 130 -4.989860 5 O s
190 5.001372 7 N py 226 -4.611566 10 H s
Vector 75 Occ=0.000000D+00 E= 6.288813D-01
MO Center= -1.9D-01, -7.1D-01, 5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.310057 1 C pz 72 -1.166399 3 N s
68 -1.126638 3 N s 99 -1.039764 4 C py
28 -0.949396 1 C dyz 16 0.941064 1 C py
75 -0.919646 3 N pz 97 0.911427 4 C s
100 0.766294 4 C pz 184 0.703431 7 N s
Vector 76 Occ=0.000000D+00 E= 6.312538D-01
MO Center= 1.1D-02, -2.9D-01, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.184741 4 C s 159 -10.180016 6 N s
188 9.297549 7 N s 10 -8.473922 1 C s
99 -5.963148 4 C py 43 5.766267 2 O s
160 5.420497 6 N px 155 -5.093867 6 N s
93 -4.546386 4 C s 68 -4.459327 3 N s
Vector 77 Occ=0.000000D+00 E= 6.594907D-01
MO Center= -2.4D-01, 8.8D-01, -9.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.865746 6 N s 216 7.486862 9 H s
72 -6.432696 3 N s 73 5.863461 3 N px
226 -5.849171 10 H s 102 -5.505407 4 C px
101 -4.486860 4 C s 161 4.470966 6 N py
10 -4.141834 1 C s 98 -4.003711 4 C px
Vector 78 Occ=0.000000D+00 E= 6.628331D-01
MO Center= 7.2D-02, -2.3D-01, 9.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.021478 4 C s 11 -6.284420 1 C px
72 -5.332432 3 N s 184 5.119601 7 N s
43 -3.151755 2 O s 188 3.046739 7 N s
93 -2.879547 4 C s 39 -2.746219 2 O s
98 2.617519 4 C px 189 -2.548700 7 N px
Vector 79 Occ=0.000000D+00 E= 6.935990D-01
MO Center= -1.7D-01, -5.3D-01, 4.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.412732 6 N s 72 -2.022632 3 N s
98 -1.311633 4 C px 100 1.290766 4 C pz
102 -1.133499 4 C px 26 -0.894328 1 C dxz
162 -0.886494 6 N pz 14 0.877585 1 C s
226 -0.833775 10 H s 101 -0.812719 4 C s
Vector 80 Occ=0.000000D+00 E= 7.226080D-01
MO Center= -5.7D-01, 4.9D-01, -3.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.686739 3 N s 155 -5.444975 6 N s
101 -4.546059 4 C s 73 4.448794 3 N px
12 -4.284916 1 C py 69 3.649916 3 N px
98 3.602566 4 C px 184 -3.514986 7 N s
10 -3.312267 1 C s 159 -3.191534 6 N s
Vector 81 Occ=0.000000D+00 E= 7.265802D-01
MO Center= 1.7D-01, 4.7D-01, 4.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 2.073121 1 C py 101 1.796124 4 C s
14 -1.727069 1 C s 43 1.602735 2 O s
159 1.415953 6 N s 190 -1.352438 7 N py
160 1.345110 6 N px 189 -1.126531 7 N px
70 1.101956 3 N py 155 1.083108 6 N s
Vector 82 Occ=0.000000D+00 E= 7.328083D-01
MO Center= -1.2D-02, -4.5D-01, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.145734 1 C s 101 -9.900253 4 C s
99 -6.851358 4 C py 72 -5.101932 3 N s
130 4.771304 5 O s 184 4.731900 7 N s
16 4.008350 1 C py 126 2.890948 5 O s
12 -2.830887 1 C py 161 2.826755 6 N py
Vector 83 Occ=0.000000D+00 E= 7.347521D-01
MO Center= -2.4D-01, 1.2D+00, -2.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.027364 4 C s 101 8.013077 4 C s
130 -6.529138 5 O s 10 5.136874 1 C s
98 -5.072040 4 C px 99 4.384807 4 C py
14 -4.288987 1 C s 160 -3.814167 6 N px
16 -3.609833 1 C py 132 3.333596 5 O py
Vector 84 Occ=0.000000D+00 E= 7.727476D-01
MO Center= 8.3D-02, 5.3D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.558068 6 N s 155 -2.916156 6 N s
101 -2.390210 4 C s 68 -2.200723 3 N s
160 -2.097281 6 N px 188 1.813800 7 N s
11 -1.677609 1 C px 98 -1.279476 4 C px
73 -1.217665 3 N px 151 1.152689 6 N s
Vector 85 Occ=0.000000D+00 E= 7.753677D-01
MO Center= 4.6D-01, 1.3D-01, -3.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.544768 6 N s 155 -6.314326 6 N s
101 -4.783795 4 C s 68 -3.900253 3 N s
72 -3.431298 3 N s 160 -3.254674 6 N px
11 -3.201115 1 C px 73 -3.215321 3 N px
188 2.723736 7 N s 98 -2.248750 4 C px
Vector 86 Occ=0.000000D+00 E= 8.217884D-01
MO Center= 6.1D-01, 1.6D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.464468 4 C s 188 10.381705 7 N s
159 -9.213904 6 N s 10 7.281371 1 C s
68 -6.651146 3 N s 43 -6.099640 2 O s
161 5.332808 6 N py 160 4.902051 6 N px
226 -4.785072 10 H s 156 3.616188 6 N px
Vector 87 Occ=0.000000D+00 E= 8.314981D-01
MO Center= 2.0D-01, -1.3D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.583826 3 N s 72 -2.325294 3 N s
97 -1.890169 4 C s 159 1.721147 6 N s
160 -1.604685 6 N px 10 -1.485978 1 C s
226 1.348043 10 H s 162 -1.248161 6 N pz
155 -1.174303 6 N s 187 -1.139043 7 N pz
Vector 88 Occ=0.000000D+00 E= 8.368278D-01
MO Center= -2.8D-01, 6.7D-03, -1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.056665 3 N s 72 -10.633878 3 N s
184 -7.498907 7 N s 188 7.201153 7 N s
73 -5.266173 3 N px 155 -4.968590 6 N s
160 -4.286808 6 N px 64 -3.441446 3 N s
226 3.308008 10 H s 99 -3.041904 4 C py
Vector 89 Occ=0.000000D+00 E= 8.453283D-01
MO Center= 7.3D-01, -4.7D-01, 1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.852214 6 N s 188 -18.024001 7 N s
10 10.192838 1 C s 14 10.232837 1 C s
101 -8.717828 4 C s 160 -5.729704 6 N px
155 -5.473618 6 N s 73 -3.994430 3 N px
216 -3.213322 9 H s 161 -3.018771 6 N py
Vector 90 Occ=0.000000D+00 E= 8.577509D-01
MO Center= 4.5D-01, -1.9D-01, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.416622 7 N s 159 10.180321 6 N s
101 -6.235078 4 C s 14 5.246516 1 C s
68 4.359856 3 N s 97 -4.279417 4 C s
184 3.327528 7 N s 155 -3.302657 6 N s
161 -2.633376 6 N py 190 -2.366253 7 N py
Vector 91 Occ=0.000000D+00 E= 8.617331D-01
MO Center= -3.2D-01, -4.6D-01, 1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.690059 7 N s 10 7.209504 1 C s
68 -7.185024 3 N s 101 7.106381 4 C s
184 -6.685936 7 N s 14 -6.087777 1 C s
159 -5.503680 6 N s 73 -5.155196 3 N px
12 4.468362 1 C py 16 -4.081726 1 C py
Vector 92 Occ=0.000000D+00 E= 8.693966D-01
MO Center= -2.9D-01, -9.4D-01, 7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.109538 1 C dxz 73 -0.872424 3 N px
160 -0.770866 6 N px 213 -0.733560 8 H pz
10 0.721072 1 C s 226 0.695415 10 H s
71 -0.668295 3 N pz 101 0.624423 4 C s
11 -0.617393 1 C px 191 0.619452 7 N pz
Vector 93 Occ=0.000000D+00 E= 9.228690D-01
MO Center= 1.7D-01, -4.4D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.297911 6 N s 159 -10.625952 6 N s
101 9.102862 4 C s 16 -7.571058 1 C py
14 -7.478561 1 C s 43 -7.332440 2 O s
188 6.186909 7 N s 97 -5.891419 4 C s
184 -5.602208 7 N s 72 4.991747 3 N s
Vector 94 Occ=0.000000D+00 E= 9.500045D-01
MO Center= -2.9D-01, -1.2D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.332354 7 N s 10 -9.090109 1 C s
11 -6.542186 1 C px 155 -6.203671 6 N s
68 6.164777 3 N s 12 -5.459863 1 C py
43 -5.189249 2 O s 188 -4.213440 7 N s
185 -4.066632 7 N px 97 -3.857206 4 C s
Vector 95 Occ=0.000000D+00 E= 9.561758D-01
MO Center= 1.9D-01, -2.1D-01, 2.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.617989 7 N s 188 -3.770100 7 N s
159 2.791379 6 N s 155 -2.734282 6 N s
43 -2.657268 2 O s 11 -2.495845 1 C px
12 -2.200591 1 C py 97 -2.085390 4 C s
130 2.026022 5 O s 10 -1.761197 1 C s
Vector 96 Occ=0.000000D+00 E= 9.702160D-01
MO Center= 6.7D-01, -1.4D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.869485 6 N s 188 -17.823512 7 N s
155 -10.529803 6 N s 10 8.020077 1 C s
99 -7.673503 4 C py 14 7.305732 1 C s
101 -6.819303 4 C s 190 -6.675775 7 N py
130 6.413164 5 O s 68 -6.033014 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008548D+00
MO Center= -3.3D-01, -7.5D-01, 7.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.392595 7 N s 10 7.012460 1 C s
69 -5.564055 3 N px 97 5.165358 4 C s
68 -4.225049 3 N s 99 -3.991152 4 C py
39 -3.382981 2 O s 159 -3.370967 6 N s
155 -3.127191 6 N s 11 3.098614 1 C px
Vector 98 Occ=0.000000D+00 E= 1.031182D+00
MO Center= -4.6D-02, 1.9D-01, 1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.318515 1 C dyz 71 -1.196807 3 N pz
158 -1.049006 6 N pz 156 0.984507 6 N px
68 -0.886298 3 N s 10 0.843318 1 C s
115 0.773164 4 C dyz 100 0.651440 4 C pz
184 -0.629397 7 N s 39 -0.625239 2 O s
Vector 99 Occ=0.000000D+00 E= 1.064660D+00
MO Center= 1.7D-02, 9.0D-02, 2.3D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.681817 2 O s 101 -5.313242 4 C s
97 -4.651100 4 C s 126 -4.429298 5 O s
39 -4.354042 2 O s 99 4.300457 4 C py
16 3.505622 1 C py 155 3.129431 6 N s
93 3.052854 4 C s 14 3.004215 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071937D+00
MO Center= -9.2D-02, 5.3D-01, -4.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.976252 5 O s 99 5.828137 4 C py
43 -5.282312 2 O s 126 -3.322411 5 O s
188 3.155958 7 N s 128 3.073788 5 O py
160 -2.762483 6 N px 68 2.612636 3 N s
12 -2.519441 1 C py 226 2.414715 10 H s
Vector 101 Occ=0.000000D+00 E= 1.091417D+00
MO Center= -4.2D-01, -2.2D-02, -1.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.567790 7 N s 188 4.243441 7 N s
159 -3.703783 6 N s 11 -3.386159 1 C px
97 3.320467 4 C s 68 -2.960779 3 N s
156 2.954937 6 N px 101 2.847341 4 C s
99 -2.366552 4 C py 185 -2.303158 7 N px
Vector 102 Occ=0.000000D+00 E= 1.100120D+00
MO Center= -6.7D-01, -6.4D-01, -7.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.572431 7 N s 101 7.229262 4 C s
159 -6.935235 6 N s 184 6.657264 7 N s
14 -5.323246 1 C s 43 -5.318315 2 O s
16 -4.914505 1 C py 11 -4.670939 1 C px
68 -4.129545 3 N s 97 3.744062 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113719D+00
MO Center= -4.8D-01, -4.2D-01, -2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.041400 7 N s 10 -6.990352 1 C s
101 -5.120682 4 C s 97 4.725741 4 C s
69 4.505755 3 N px 14 4.281760 1 C s
16 3.734862 1 C py 188 -2.839570 7 N s
185 -2.779328 7 N px 103 2.659118 4 C py
Vector 104 Occ=0.000000D+00 E= 1.152646D+00
MO Center= -7.5D-01, -1.3D+00, 8.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.865136 2 O pz 71 1.361915 3 N pz
17 1.250544 1 C pz 46 -1.169340 2 O pz
188 1.059297 7 N s 115 0.971962 4 C dyz
159 -0.894902 6 N s 101 0.864170 4 C s
100 -0.822930 4 C pz 14 -0.783906 1 C s
Vector 105 Occ=0.000000D+00 E= 1.181892D+00
MO Center= -4.8D-01, 7.0D-01, -8.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.258553 2 O s 184 -6.611526 7 N s
11 4.714155 1 C px 126 4.221874 5 O s
130 -3.689339 5 O s 12 3.285734 1 C py
155 2.348044 6 N s 72 2.229087 3 N s
14 2.206445 1 C s 226 -2.051703 10 H s
Vector 106 Occ=0.000000D+00 E= 1.200876D+00
MO Center= -3.6D-01, -1.2D-01, -8.3D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.351908 4 C s 68 -12.957543 3 N s
155 -8.822348 6 N s 184 7.975189 7 N s
11 -6.521532 1 C px 72 -5.604627 3 N s
99 -5.559929 4 C py 69 -4.963443 3 N px
156 4.358925 6 N px 12 3.437738 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216440D+00
MO Center= -1.0D-01, 1.1D+00, 4.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.870209 1 C s 184 -2.754616 7 N s
157 -2.501930 6 N py 97 1.667855 4 C s
12 1.605055 1 C py 6 -1.589841 1 C s
68 -1.591201 3 N s 74 1.447110 3 N py
29 -1.380682 1 C dzz 129 1.328381 5 O pz
Vector 108 Occ=0.000000D+00 E= 1.224716D+00
MO Center= -1.2D-01, 9.8D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.419589 1 C s 68 -2.827171 3 N s
188 -2.182088 7 N s 157 -2.092339 6 N py
6 -1.887611 1 C s 29 -1.851031 1 C dzz
97 1.845132 4 C s 74 1.746145 3 N py
184 -1.726961 7 N s 14 1.697493 1 C s
Vector 109 Occ=0.000000D+00 E= 1.247251D+00
MO Center= 1.0D-01, 1.3D+00, -5.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.198875 7 N s 184 -2.797125 7 N s
157 -2.694348 6 N py 14 -2.639944 1 C s
101 2.514485 4 C s 68 2.389571 3 N s
126 -2.297353 5 O s 10 -2.141114 1 C s
97 2.032884 4 C s 159 -1.900039 6 N s
Vector 110 Occ=0.000000D+00 E= 1.258774D+00
MO Center= 9.6D-03, 8.1D-01, -6.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.091401 4 C s 101 2.679476 4 C s
10 2.524911 1 C s 72 -2.388162 3 N s
126 -2.141795 5 O s 188 1.990468 7 N s
157 -1.978690 6 N py 127 -1.697236 5 O px
39 1.651604 2 O s 155 -1.607921 6 N s
Vector 111 Occ=0.000000D+00 E= 1.306427D+00
MO Center= -5.7D-01, -9.7D-02, -3.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.692594 2 O s 126 -9.420208 5 O s
159 -8.919004 6 N s 12 7.880103 1 C py
97 7.824433 4 C s 188 7.445844 7 N s
184 -6.662057 7 N s 10 -6.008481 1 C s
11 5.928894 1 C px 155 5.388200 6 N s
Vector 112 Occ=0.000000D+00 E= 1.332378D+00
MO Center= -5.7D-02, -1.1D-01, 5.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.668511 1 C s 97 -12.412355 4 C s
12 9.083301 1 C py 159 8.588390 6 N s
188 -7.737460 7 N s 39 6.763923 2 O s
68 -6.558306 3 N s 70 5.023605 3 N py
72 -4.746384 3 N s 157 4.394727 6 N py
Vector 113 Occ=0.000000D+00 E= 1.360041D+00
MO Center= 6.2D-02, 3.9D-02, 2.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.245597 7 N s 157 4.959595 6 N py
10 3.943910 1 C s 99 -3.828987 4 C py
12 -3.719774 1 C py 126 3.688637 5 O s
98 -3.280252 4 C px 70 -3.052779 3 N py
43 -2.709468 2 O s 186 2.508470 7 N py
Vector 114 Occ=0.000000D+00 E= 1.373910D+00
MO Center= 3.3D-01, 6.9D-02, 9.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.642750 7 N s 157 5.055199 6 N py
98 -4.037619 4 C px 12 -3.939094 1 C py
159 3.447602 6 N s 70 -2.650516 3 N py
126 2.658697 5 O s 97 -2.533853 4 C s
186 2.519400 7 N py 43 -2.370245 2 O s
Vector 115 Occ=0.000000D+00 E= 1.417415D+00
MO Center= -2.1D-01, -1.5D+00, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.617334 1 C s 39 6.778094 2 O s
97 6.176395 4 C s 6 -4.949227 1 C s
11 4.161450 1 C px 101 4.104397 4 C s
184 -4.099281 7 N s 27 -3.959977 1 C dyy
24 -3.382913 1 C dxx 29 -3.174699 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.432443D+00
MO Center= -3.7D-01, -9.4D-02, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.917482 1 C s 99 5.119807 4 C py
126 -4.660520 5 O s 97 2.700771 4 C s
130 -2.675454 5 O s 68 2.656326 3 N s
216 -2.379584 9 H s 43 -2.173305 2 O s
6 -1.895000 1 C s 101 1.784275 4 C s
Vector 117 Occ=0.000000D+00 E= 1.437615D+00
MO Center= -2.1D-03, 6.5D-01, -1.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.097858 4 C py 126 -8.428164 5 O s
10 7.548482 1 C s 97 7.161847 4 C s
155 6.650517 6 N s 130 -5.476966 5 O s
68 4.965867 3 N s 69 4.892918 3 N px
184 -4.317030 7 N s 216 3.441578 9 H s
Vector 118 Occ=0.000000D+00 E= 1.451081D+00
MO Center= -5.6D-01, 3.0D-01, 2.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.817343 1 C s 99 4.942332 4 C py
216 -4.733065 9 H s 68 4.435806 3 N s
126 -3.850405 5 O s 72 3.629527 3 N s
226 3.389784 10 H s 73 -3.309788 3 N px
98 2.593403 4 C px 159 -2.477335 6 N s
Vector 119 Occ=0.000000D+00 E= 1.508401D+00
MO Center= -2.5D-01, 3.5D-01, -2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.156948 5 O s 184 8.351171 7 N s
155 -8.077546 6 N s 99 -7.770285 4 C py
159 -6.307659 6 N s 98 3.336244 4 C px
157 3.211012 6 N py 12 -3.175384 1 C py
11 -2.762551 1 C px 128 -2.700393 5 O py
Vector 120 Occ=0.000000D+00 E= 1.527532D+00
MO Center= 4.9D-02, -1.1D-01, 6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.400704 4 C s 156 -4.589788 6 N px
101 4.156326 4 C s 10 4.017245 1 C s
93 -3.974877 4 C s 98 -3.682585 4 C px
72 -3.648865 3 N s 114 -3.211999 4 C dyy
111 -3.193930 4 C dxx 130 -3.033434 5 O s
Vector 121 Occ=0.000000D+00 E= 1.559788D+00
MO Center= -1.3D-01, 5.4D-01, 6.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.887765 6 N s 126 6.560632 5 O s
97 5.444653 4 C s 101 5.428959 4 C s
70 5.254970 3 N py 188 4.908975 7 N s
93 -4.582186 4 C s 11 -4.491725 1 C px
39 -4.104297 2 O s 111 -3.779497 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.572796D+00
MO Center= -3.9D-01, 2.9D-01, -5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.162404 4 C s 159 -5.576566 6 N s
126 5.543035 5 O s 188 4.538970 7 N s
70 4.508593 3 N py 101 4.230470 4 C s
99 -3.972163 4 C py 93 -3.431299 4 C s
14 -3.350558 1 C s 155 -3.325917 6 N s
Vector 123 Occ=0.000000D+00 E= 1.582122D+00
MO Center= -1.3D-01, -4.7D-01, 7.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.085880 4 C s 68 -11.650840 3 N s
10 10.411486 1 C s 99 -9.557656 4 C py
72 -9.094995 3 N s 69 -7.678851 3 N px
155 -6.798061 6 N s 156 5.992095 6 N px
14 5.388325 1 C s 126 4.313355 5 O s
Vector 124 Occ=0.000000D+00 E= 1.586898D+00
MO Center= 1.8D-01, -1.6D-01, 3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.476753 1 C s 97 4.660899 4 C s
68 -4.005153 3 N s 72 -3.651851 3 N s
99 -2.254936 4 C py 69 -2.168441 3 N px
14 1.853847 1 C s 159 -1.758987 6 N s
11 -1.639766 1 C px 200 1.558164 7 N dxz
Vector 125 Occ=0.000000D+00 E= 1.600515D+00
MO Center= 1.9D-01, 4.0D-01, -3.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.413114 4 C s 99 -8.100007 4 C py
126 7.063946 5 O s 156 7.072106 6 N px
155 -6.873269 6 N s 188 6.292765 7 N s
159 -6.106040 6 N s 10 -5.272538 1 C s
160 5.072426 6 N px 225 -5.046406 10 H s
Vector 126 Occ=0.000000D+00 E= 1.646534D+00
MO Center= 8.4D-02, -8.4D-03, 5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.043056 3 N s 155 -6.359840 6 N s
184 -5.630913 7 N s 69 4.976313 3 N px
156 4.031302 6 N px 11 3.912577 1 C px
126 -3.323624 5 O s 101 -3.221245 4 C s
215 2.992385 9 H s 64 -2.914326 3 N s
Vector 127 Occ=0.000000D+00 E= 1.718039D+00
MO Center= 6.3D-01, 1.1D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.573288 7 N dyz 173 1.496952 6 N dyz
171 1.367595 6 N dxz 155 1.359006 6 N s
187 1.284361 7 N pz 99 1.125893 4 C py
158 -1.021464 6 N pz 184 -1.008990 7 N s
157 -0.900273 6 N py 97 -0.862141 4 C s
Vector 128 Occ=0.000000D+00 E= 1.747528D+00
MO Center= -1.4D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.313746 3 N s 12 -6.480701 1 C py
69 5.647513 3 N px 10 -4.301038 1 C s
39 -4.233588 2 O s 184 4.052196 7 N s
72 3.622441 3 N s 156 -3.434781 6 N px
155 3.160310 6 N s 97 -3.006266 4 C s
Vector 129 Occ=0.000000D+00 E= 1.827462D+00
MO Center= 1.5D-01, 2.7D-01, 3.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.338468 3 N s 97 -7.929534 4 C s
10 -5.198905 1 C s 159 4.437370 6 N s
70 -3.207852 3 N py 184 3.112639 7 N s
155 2.986485 6 N s 98 -2.962274 4 C px
69 2.604438 3 N px 188 -2.570525 7 N s
Vector 130 Occ=0.000000D+00 E= 1.850001D+00
MO Center= -4.9D-01, -2.4D-01, -2.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.955408 4 C s 68 -1.474673 3 N s
155 -1.375716 6 N s 55 1.189473 2 O dxz
113 -1.164325 4 C dxz 142 1.053766 5 O dxz
159 -0.871931 6 N s 99 -0.754065 4 C py
57 -0.748382 2 O dyz 71 -0.729384 3 N pz
Vector 131 Occ=0.000000D+00 E= 1.885958D+00
MO Center= -3.4D-02, 5.2D-02, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.977629 7 N s 10 -9.785023 1 C s
68 6.986511 3 N s 14 -5.953991 1 C s
69 5.393070 3 N px 101 4.944372 4 C s
11 -4.783209 1 C px 12 -4.158140 1 C py
97 -4.055347 4 C s 72 4.021242 3 N s
Vector 132 Occ=0.000000D+00 E= 1.939105D+00
MO Center= 3.6D-01, -5.3D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 19.987568 7 N s 155 -8.943707 6 N s
186 6.180381 7 N py 157 5.413849 6 N py
10 -5.134131 1 C s 99 -4.330948 4 C py
97 4.096306 4 C s 180 -3.724892 7 N s
188 -3.613644 7 N s 12 -3.476051 1 C py
Vector 133 Occ=0.000000D+00 E= 1.959140D+00
MO Center= -1.0D-01, 1.2D-01, 2.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.046614 3 N s 155 4.895139 6 N s
87 -2.769761 3 N dzz 12 -2.664474 1 C py
72 -2.650725 3 N s 184 2.540754 7 N s
97 -2.281232 4 C s 215 -2.262689 9 H s
64 -2.157708 3 N s 27 -2.045186 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.012621D+00
MO Center= 2.3D-01, -5.5D-02, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.181437 7 N s 155 10.448581 6 N s
11 5.642389 1 C px 185 4.787862 7 N px
68 4.010644 3 N s 98 -3.108858 4 C px
156 -3.049093 6 N px 97 -2.398004 4 C s
10 2.307063 1 C s 188 -2.256132 7 N s
Vector 135 Occ=0.000000D+00 E= 2.022024D+00
MO Center= -1.7D-01, -8.8D-02, 2.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 -1.636056 4 C dxz 155 1.554166 6 N s
26 1.528404 1 C dxz 184 -1.502646 7 N s
68 -1.484070 3 N s 159 -1.449802 6 N s
86 -1.411943 3 N dyz 173 1.152604 6 N dyz
202 1.109014 7 N dyz 28 -1.078899 1 C dyz
Vector 136 Occ=0.000000D+00 E= 2.037989D+00
MO Center= 3.0D-01, 6.7D-02, 8.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.638167 6 N s 159 -13.169295 6 N s
188 7.736011 7 N s 68 -6.653204 3 N s
101 5.443757 4 C s 72 4.968014 3 N s
14 -4.190687 1 C s 225 -3.938519 10 H s
161 3.680860 6 N py 160 3.647246 6 N px
Vector 137 Occ=0.000000D+00 E= 2.050237D+00
MO Center= -4.4D-01, -9.4D-01, 4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.153519 6 N s 159 -5.087752 6 N s
188 3.070706 7 N s 28 2.195209 1 C dyz
160 1.970731 6 N px 68 -1.941705 3 N s
101 1.841864 4 C s 73 1.663522 3 N px
57 1.648204 2 O dyz 161 1.631803 6 N py
Vector 138 Occ=0.000000D+00 E= 2.114499D+00
MO Center= 1.4D-01, -4.2D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.995377 3 N s 10 -4.815175 1 C s
99 3.632027 4 C py 157 -3.318570 6 N py
159 -3.060386 6 N s 186 -3.026506 7 N py
155 2.831710 6 N s 201 -2.692152 7 N dyy
185 -2.640899 7 N px 184 2.626548 7 N s
Vector 139 Occ=0.000000D+00 E= 2.145234D+00
MO Center= 1.5D-03, 5.1D-02, 3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.796198 9 H s 72 5.915290 3 N s
39 -5.361370 2 O s 159 5.146382 6 N s
188 -4.998917 7 N s 225 4.734556 10 H s
114 4.507206 4 C dyy 184 4.056142 7 N s
126 -3.869391 5 O s 82 -3.817185 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.174462D+00
MO Center= -2.1D-01, -4.5D-01, 6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.606570 2 O s 184 5.235010 7 N s
205 -4.454395 8 H s 114 4.369139 4 C dyy
225 3.479159 10 H s 68 3.386009 3 N s
40 3.178086 2 O px 27 -3.028187 1 C dyy
25 -2.873477 1 C dxy 155 -2.734962 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209334D+00
MO Center= 2.2D-01, -7.9D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.961705 7 N s 188 -8.328129 7 N s
155 -6.443140 6 N s 159 4.339955 6 N s
25 3.896911 1 C dxy 68 -3.811586 3 N s
180 -3.704405 7 N s 14 3.557664 1 C s
203 -3.054632 7 N dzz 198 -2.969864 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.226658D+00
MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.727778 4 C dyz 144 2.034503 5 O dyz
184 -1.351912 7 N s 129 -1.338548 5 O pz
155 1.108362 6 N s 171 -0.936986 6 N dxz
188 0.782738 7 N s 114 0.774150 4 C dyy
68 0.768301 3 N s 26 0.744134 1 C dxz
Vector 143 Occ=0.000000D+00 E= 2.245172D+00
MO Center= 3.4D-01, -1.5D-01, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.606699 7 N s 184 -4.941224 7 N s
215 3.179700 9 H s 14 -3.045042 1 C s
130 -2.673846 5 O s 12 -2.622001 1 C py
43 -2.571248 2 O s 225 2.508897 10 H s
159 -2.310663 6 N s 99 2.260433 4 C py
Vector 144 Occ=0.000000D+00 E= 2.387873D+00
MO Center= 1.5D-01, 5.1D-01, 9.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.323457 6 N s 188 -5.222833 7 N s
155 -5.182351 6 N s 39 -4.495957 2 O s
225 -4.487734 10 H s 72 -3.979067 3 N s
169 3.904221 6 N dxx 112 3.868706 4 C dxy
215 3.686029 9 H s 151 3.495513 6 N s
Vector 145 Occ=0.000000D+00 E= 2.400053D+00
MO Center= -4.7D-01, -1.0D+00, 5.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.469065 8 H s 215 -4.306981 9 H s
155 -4.033403 6 N s 39 -3.819268 2 O s
159 3.773842 6 N s 68 -3.365940 3 N s
69 -3.195529 3 N px 82 2.978312 3 N dxx
188 -2.891028 7 N s 70 2.793081 3 N py
Vector 146 Occ=0.000000D+00 E= 2.547863D+00
MO Center= -2.4D-01, -9.8D-01, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.673420 2 O s 225 -4.048565 10 H s
12 3.969457 1 C py 41 3.363914 2 O py
156 2.813743 6 N px 157 2.641380 6 N py
11 2.501624 1 C px 6 -2.458974 1 C s
27 -2.434827 1 C dyy 40 2.384355 2 O px
Vector 147 Occ=0.000000D+00 E= 2.597597D+00
MO Center= -4.2D-01, -1.2D+00, 8.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.132022 2 O s 25 -4.168152 1 C dxy
12 3.097391 1 C py 14 2.174494 1 C s
205 -2.179642 8 H s 184 2.164777 7 N s
41 2.062588 2 O py 24 -1.960549 1 C dxx
68 -1.801761 3 N s 6 -1.696632 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668405D+00
MO Center= 4.1D-02, 1.3D+00, -8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.107042 4 C dxy 159 -3.770790 6 N s
188 2.996515 7 N s 25 2.949560 1 C dxy
126 2.758524 5 O s 14 -2.322412 1 C s
101 2.284844 4 C s 155 2.215035 6 N s
39 -2.142116 2 O s 172 -1.868112 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714618D+00
MO Center= -2.5D-01, 1.9D+00, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.013855 5 O s 99 -7.387594 4 C py
128 -6.200939 5 O py 39 -6.076911 2 O s
184 5.050592 7 N s 93 -4.626199 4 C s
12 -4.566299 1 C py 155 -4.482289 6 N s
114 -4.115696 4 C dyy 97 -3.409838 4 C s
Vector 150 Occ=0.000000D+00 E= 2.808050D+00
MO Center= -6.3D-01, -1.9D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.565754 4 C s 68 -4.495692 3 N s
14 -4.372114 1 C s 16 -4.207213 1 C py
39 3.499499 2 O s 43 -3.436524 2 O s
10 2.935820 1 C s 188 2.891950 7 N s
72 2.447688 3 N s 159 -2.378667 6 N s
Vector 151 Occ=0.000000D+00 E= 2.885600D+00
MO Center= -2.4D-01, -5.6D-01, 5.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.678619 1 C pz 5 -1.185667 1 C pz
96 0.771619 4 C pz 160 -0.734498 6 N px
226 0.606116 10 H s 13 -0.591775 1 C pz
68 0.572095 3 N s 92 -0.551699 4 C pz
84 -0.508925 3 N dxz 73 -0.496677 3 N px
Vector 152 Occ=0.000000D+00 E= 2.909769D+00
MO Center= -1.9D-01, 7.5D-01, -6.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.700225 4 C pz 92 -1.154626 4 C pz
9 -0.809050 1 C pz 100 -0.761007 4 C pz
144 0.598895 5 O dyz 5 0.549226 1 C pz
160 -0.504773 6 N px 115 0.476752 4 C dyz
226 0.409976 10 H s 13 0.403745 1 C pz
Vector 153 Occ=0.000000D+00 E= 3.085354D+00
MO Center= 4.7D-02, 5.3D-01, -4.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.292622 7 N s 69 4.927679 3 N px
215 4.831939 9 H s 225 -4.693005 10 H s
156 4.042603 6 N px 159 -3.997901 6 N s
188 2.563818 7 N s 11 -2.542725 1 C px
72 2.314440 3 N s 14 -2.158966 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197140D+00
MO Center= -5.7D-01, 5.9D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.409820 5 O s 39 5.318871 2 O s
43 -3.261542 2 O s 99 -2.194738 4 C py
143 -2.182820 5 O dyy 140 -2.051916 5 O dxx
145 -2.041483 5 O dzz 130 -1.861391 5 O s
155 -1.754504 6 N s 184 -1.742757 7 N s
Vector 155 Occ=0.000000D+00 E= 3.231724D+00
MO Center= -6.3D-01, -1.8D-01, -4.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.407293 5 O s 39 -7.168802 2 O s
12 -3.286050 1 C py 184 2.799360 7 N s
99 -2.584632 4 C py 159 2.368563 6 N s
188 -2.123814 7 N s 155 -2.057325 6 N s
53 2.022169 2 O dxx 69 1.896872 3 N px
Vector 156 Occ=0.000000D+00 E= 3.248756D+00
MO Center= -2.0D-01, -2.4D-01, 3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.809455 5 O s 20 1.516269 1 C dxz
69 -1.378633 3 N px 99 -1.315138 4 C py
72 -1.272420 3 N s 39 -1.206871 2 O s
26 -1.032149 1 C dxz 155 -1.026583 6 N s
215 -0.979072 9 H s 14 0.943332 1 C s
Vector 157 Occ=0.000000D+00 E= 3.275526D+00
MO Center= -2.8D-01, 9.9D-02, -4.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.859367 3 N px 39 2.629483 2 O s
72 2.599350 3 N s 99 2.481079 4 C py
126 -2.401530 5 O s 184 -2.395346 7 N s
155 2.240854 6 N s 114 -2.003761 4 C dyy
215 2.004972 9 H s 68 1.824281 3 N s
Vector 158 Occ=0.000000D+00 E= 3.286566D+00
MO Center= -1.1D-01, 4.5D-01, -3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.788623 7 N s 126 4.183305 5 O s
99 -4.125196 4 C py 39 -3.691686 2 O s
155 -3.601101 6 N s 72 -3.500496 3 N s
68 -3.131865 3 N s 69 -2.844312 3 N px
156 2.850943 6 N px 157 2.593164 6 N py
Vector 159 Occ=0.000000D+00 E= 3.329019D+00
MO Center= -1.9D-01, 4.6D-01, -4.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.934350 7 N s 155 -1.739556 6 N s
99 -1.693561 4 C py 39 -1.659468 2 O s
126 1.562695 5 O s 157 1.360117 6 N py
107 1.343200 4 C dxz 11 -1.177664 1 C px
113 -1.169913 4 C dxz 68 -1.153261 3 N s
Vector 160 Occ=0.000000D+00 E= 3.401299D+00
MO Center= -2.9D-01, 4.1D-01, -4.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.250433 4 C s 68 -3.933626 3 N s
155 -3.469378 6 N s 99 -3.374027 4 C py
184 3.279779 7 N s 10 -2.489371 1 C s
11 -2.123287 1 C px 130 1.609424 5 O s
95 1.494816 4 C py 159 -1.485069 6 N s
Vector 161 Occ=0.000000D+00 E= 3.440540D+00
MO Center= -1.6D-01, 4.4D-01, -3.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.482446 1 C s 109 -1.412556 4 C dyz
184 -1.211539 7 N s 115 1.119891 4 C dyz
97 1.016617 4 C s 28 0.969344 1 C dyz
22 -0.947795 1 C dyz 126 -0.862084 5 O s
26 0.820158 1 C dxz 68 -0.656207 3 N s
Vector 162 Occ=0.000000D+00 E= 3.448251D+00
MO Center= -1.3D-01, -2.5D-02, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.251155 7 N s 10 3.894176 1 C s
126 -3.541245 5 O s 155 2.944297 6 N s
159 -1.944863 6 N s 39 1.929866 2 O s
11 1.825113 1 C px 99 1.750244 4 C py
12 1.653171 1 C py 101 1.606702 4 C s
Vector 163 Occ=0.000000D+00 E= 3.465067D+00
MO Center= -2.7D-01, 2.3D-01, -2.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.561114 6 N s 97 -3.230669 4 C s
156 -2.476156 6 N px 10 -2.096767 1 C s
112 1.714005 4 C dxy 98 -1.689196 4 C px
225 1.665760 10 H s 39 -1.606203 2 O s
25 1.474387 1 C dxy 99 1.345441 4 C py
Vector 164 Occ=0.000000D+00 E= 3.531920D+00
MO Center= -2.2D-01, 4.7D-01, -4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.931170 3 N s 97 -2.796992 4 C s
112 -2.554227 4 C dxy 69 2.478559 3 N px
94 2.121611 4 C px 99 2.111316 4 C py
98 2.057252 4 C px 70 1.723508 3 N py
27 -1.611881 1 C dyy 72 1.506015 3 N s
Vector 165 Occ=0.000000D+00 E= 3.574903D+00
MO Center= 1.1D-02, 1.4D-01, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.999336 3 N s 155 3.912363 6 N s
69 3.331839 3 N px 10 -3.136999 1 C s
215 2.893467 9 H s 68 2.750295 3 N s
126 -2.668026 5 O s 99 2.322607 4 C py
112 -2.074923 4 C dxy 184 -2.018853 7 N s
Vector 166 Occ=0.000000D+00 E= 3.619982D+00
MO Center= -1.7D-01, -3.3D-01, 4.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.189961 1 C s 97 -3.370255 4 C s
70 2.823614 3 N py 99 2.241323 4 C py
215 2.171208 9 H s 69 1.780341 3 N px
184 1.709575 7 N s 7 -1.567324 1 C px
72 1.474928 3 N s 29 -1.385228 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.662741D+00
MO Center= 2.0D-01, 4.1D-02, 7.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.491234 2 O s 184 -4.076245 7 N s
159 3.525696 6 N s 126 -3.029988 5 O s
188 -2.999509 7 N s 25 -2.914078 1 C dxy
10 2.838700 1 C s 12 2.755346 1 C py
155 2.767330 6 N s 185 1.934366 7 N px
Vector 168 Occ=0.000000D+00 E= 3.677629D+00
MO Center= -6.6D-02, -5.2D-02, 2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.874431 1 C s 184 -4.625862 7 N s
159 3.758678 6 N s 39 3.521523 2 O s
188 -3.480170 7 N s 126 -3.169879 5 O s
155 2.931541 6 N s 12 2.764280 1 C py
25 -2.260459 1 C dxy 185 1.990301 7 N px
Vector 169 Occ=0.000000D+00 E= 3.704772D+00
MO Center= -2.5D-01, -1.6D-02, -1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.387634 2 O s 10 -2.917963 1 C s
8 2.060198 1 C py 126 1.901258 5 O s
25 -1.835237 1 C dxy 97 -1.765144 4 C s
215 1.667920 9 H s 68 -1.606233 3 N s
95 -1.553514 4 C py 85 -1.388673 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.756698D+00
MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.207425 8 H pz 213 -0.708576 8 H pz
26 0.598349 1 C dxz 184 -0.361899 7 N s
17 -0.316709 1 C pz 46 0.315715 2 O pz
191 0.309271 7 N pz 57 0.300610 2 O dyz
28 -0.294634 1 C dyz 69 -0.290292 3 N px
Vector 171 Occ=0.000000D+00 E= 3.787699D+00
MO Center= -4.0D-01, 3.9D-01, -4.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.026945 7 N s 159 -0.968167 6 N s
155 -0.888904 6 N s 115 0.820808 4 C dyz
220 0.805745 9 H pz 39 -0.776653 2 O s
97 0.725074 4 C s 25 0.634731 1 C dxy
67 0.632087 3 N pz 154 0.631735 6 N pz
Vector 172 Occ=0.000000D+00 E= 3.832650D+00
MO Center= -1.3D-01, -1.4D-02, 8.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.058880 3 N s 97 -5.332334 4 C s
99 5.132214 4 C py 155 4.640832 6 N s
69 4.535450 3 N px 126 -4.423012 5 O s
10 -4.105134 1 C s 72 3.664421 3 N s
156 -2.786279 6 N px 12 -2.491745 1 C py
Vector 173 Occ=0.000000D+00 E= 3.928715D+00
MO Center= 3.4D-01, 3.7D-01, 3.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.577317 7 N s 97 2.829294 4 C s
39 -2.749282 2 O s 10 -2.205765 1 C s
12 -2.185440 1 C py 188 2.026100 7 N s
111 -1.834923 4 C dxx 226 -1.705523 10 H s
93 -1.656669 4 C s 112 -1.642882 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.958899D+00
MO Center= 9.9D-01, -1.1D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.916021 4 C s 99 -1.402588 4 C py
155 -1.250627 6 N s 126 1.116119 5 O s
183 -1.080815 7 N pz 184 1.083670 7 N s
156 1.041798 6 N px 157 0.915351 6 N py
179 0.858084 7 N pz 225 -0.830895 10 H s
Vector 175 Occ=0.000000D+00 E= 4.037471D+00
MO Center= -3.4D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.613600 3 N s 184 -3.219010 7 N s
155 2.967319 6 N s 99 2.302161 4 C py
11 2.056960 1 C px 12 -1.975587 1 C py
70 -1.952983 3 N py 188 -1.845590 7 N s
69 1.795871 3 N px 97 -1.643000 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052507D+00
MO Center= -8.5D-01, 1.5D-01, -7.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.587108 3 N s 71 1.406736 3 N pz
67 -1.165295 3 N pz 63 0.913802 3 N pz
39 -0.868067 2 O s 12 -0.848564 1 C py
73 0.786229 3 N px 216 0.777184 9 H s
69 0.770304 3 N px 99 0.770083 4 C py
Vector 177 Occ=0.000000D+00 E= 4.065942D+00
MO Center= -2.4D-02, -1.7D-01, 4.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.747147 1 C dxy 39 -1.830094 2 O s
226 -1.685039 10 H s 216 1.437512 9 H s
10 1.429569 1 C s 156 1.344259 6 N px
160 1.187704 6 N px 14 1.159713 1 C s
73 1.142036 3 N px 155 -1.050850 6 N s
Vector 178 Occ=0.000000D+00 E= 4.100028D+00
MO Center= 8.2D-01, 1.6D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.310448 3 N s 158 -1.236154 6 N pz
155 1.219467 6 N s 12 -1.149223 1 C py
156 -1.105433 6 N px 154 1.090943 6 N pz
98 -1.072619 4 C px 39 -1.013881 2 O s
97 -0.958588 4 C s 99 0.908526 4 C py
Vector 179 Occ=0.000000D+00 E= 4.124738D+00
MO Center= 3.4D-01, 1.7D-01, 4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.235947 7 N s 157 2.849523 6 N py
39 -2.348764 2 O s 98 -2.081250 4 C px
12 -2.032796 1 C py 70 -1.682623 3 N py
25 1.534618 1 C dxy 186 1.502679 7 N py
188 1.218197 7 N s 82 -1.203918 3 N dxx
Vector 180 Occ=0.000000D+00 E= 4.175124D+00
MO Center= -4.5D-01, -9.8D-01, 6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.792983 4 C py 68 3.752632 3 N s
184 -3.491136 7 N s 155 3.362216 6 N s
159 3.258610 6 N s 126 -3.079243 5 O s
97 -2.876750 4 C s 188 -2.586746 7 N s
72 2.010354 3 N s 11 1.878085 1 C px
Vector 181 Occ=0.000000D+00 E= 4.220820D+00
MO Center= 4.4D-01, 1.8D-01, 7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.912452 6 N s 68 3.384889 3 N s
184 2.270139 7 N s 93 -2.091334 4 C s
69 2.030407 3 N px 114 -2.013409 4 C dyy
156 -1.986501 6 N px 111 -1.941642 4 C dxx
101 1.868594 4 C s 159 -1.847019 6 N s
Vector 182 Occ=0.000000D+00 E= 4.318156D+00
MO Center= -1.7D-01, -5.6D-01, 6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.782059 3 N s 97 -3.145587 4 C s
70 -2.717976 3 N py 11 2.655937 1 C px
69 2.577407 3 N px 39 2.465785 2 O s
10 -2.083412 1 C s 155 2.058096 6 N s
72 2.015702 3 N s 98 -1.883395 4 C px
Vector 183 Occ=0.000000D+00 E= 4.327448D+00
MO Center= -2.6D-01, 3.1D-01, -2.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.060888 4 C s 68 -4.363661 3 N s
69 -3.294856 3 N px 156 3.219319 6 N px
114 3.167380 4 C dyy 99 -2.861849 4 C py
155 -2.871421 6 N s 184 -2.049986 7 N s
11 1.643450 1 C px 12 1.505514 1 C py
Vector 184 Occ=0.000000D+00 E= 4.867874D+00
MO Center= 5.3D-02, -1.3D-02, 4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.345658 3 N dyz 167 0.918537 6 N dyz
86 -0.910953 3 N dyz 196 0.825464 7 N dyz
173 -0.779704 6 N dyz 202 -0.706900 7 N dyz
194 0.696785 7 N dxz 200 -0.484408 7 N dxz
99 -0.204168 4 C py 115 0.200126 4 C dyz
Vector 185 Occ=0.000000D+00 E= 4.902620D+00
MO Center= 1.0D+00, 1.1D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.186869 6 N dxz 194 1.044114 7 N dxz
167 -0.968443 6 N dyz 171 -0.879230 6 N dxz
200 -0.724080 7 N dxz 173 0.653119 6 N dyz
184 -0.626689 7 N s 196 0.532631 7 N dyz
155 -0.499191 6 N s 26 -0.466107 1 C dxz
Vector 186 Occ=0.000000D+00 E= 4.914137D+00
MO Center= 6.3D-01, -5.7D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.747826 7 N s 6 -3.231141 1 C s
24 -2.620655 1 C dxx 27 -2.114012 1 C dyy
185 -2.029209 7 N px 181 -1.943383 7 N px
68 -1.783711 3 N s 7 -1.729303 1 C px
198 1.709187 7 N dxx 10 1.515435 1 C s
Vector 187 Occ=0.000000D+00 E= 4.950421D+00
MO Center= 6.6D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.621150 7 N dyz 202 -1.235984 7 N dyz
194 -0.783575 7 N dxz 80 -0.631069 3 N dyz
86 0.580941 3 N dyz 200 0.560016 7 N dxz
28 0.543042 1 C dyz 187 -0.462504 7 N pz
158 0.442365 6 N pz 78 -0.386523 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.978609D+00
MO Center= 3.1D-02, 9.4D-02, 2.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.280586 1 C s 97 -3.244578 4 C s
155 2.630265 6 N s 184 -2.465857 7 N s
93 1.620549 4 C s 66 -1.400531 3 N py
95 -1.306047 4 C py 39 -1.214183 2 O s
83 -1.213932 3 N dxy 157 -1.174244 6 N py
Vector 189 Occ=0.000000D+00 E= 4.995841D+00
MO Center= 3.0D-01, 3.1D-01, 5.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.330804 1 C s 167 1.274001 6 N dyz
173 -1.042016 6 N dyz 80 -0.996457 3 N dyz
86 0.836401 3 N dyz 97 -0.791290 4 C s
165 0.644053 6 N dxz 26 -0.610340 1 C dxz
171 -0.591656 6 N dxz 84 0.574743 3 N dxz
Vector 190 Occ=0.000000D+00 E= 5.025212D+00
MO Center= -8.1D-01, -3.8D-02, -7.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.613628 3 N dxz 84 -1.458654 3 N dxz
28 0.616903 1 C dyz 80 -0.610941 3 N dyz
68 -0.577812 3 N s 10 0.568978 1 C s
115 -0.558117 4 C dyz 86 0.546502 3 N dyz
38 -0.505506 2 O pz 184 -0.465100 7 N s
Vector 191 Occ=0.000000D+00 E= 5.071918D+00
MO Center= 6.5D-01, 2.7D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.369498 6 N dxz 171 -1.294296 6 N dxz
194 -1.061466 7 N dxz 200 1.060301 7 N dxz
26 0.721097 1 C dxz 10 0.709071 1 C s
68 -0.649131 3 N s 184 -0.545295 7 N s
80 0.542535 3 N dyz 78 0.529095 3 N dxz
Vector 192 Occ=0.000000D+00 E= 5.091366D+00
MO Center= 1.7D-01, 3.5D-01, 2.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.250999 3 N s 184 3.905045 7 N s
97 -2.601693 4 C s 10 -2.424780 1 C s
188 -2.434792 7 N s 157 2.300730 6 N py
159 2.236020 6 N s 186 1.903946 7 N py
126 1.531702 5 O s 155 -1.443719 6 N s
Vector 193 Occ=0.000000D+00 E= 5.109810D+00
MO Center= -8.2D-01, -1.6D+00, 7.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.375395 2 O pz 34 -1.115534 2 O pz
42 -0.878752 2 O pz 84 -0.764494 3 N dxz
78 0.748656 3 N dxz 155 -0.614799 6 N s
10 0.528868 1 C s 46 0.421337 2 O pz
188 -0.405339 7 N s 17 -0.397739 1 C pz
Vector 194 Occ=0.000000D+00 E= 5.120846D+00
MO Center= -8.9D-02, 3.8D-01, -2.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.776893 1 C s 184 -2.749381 7 N s
155 -1.971718 6 N s 215 1.630611 9 H s
65 1.203632 3 N px 25 1.175482 1 C dxy
82 -1.051289 3 N dxx 97 0.936828 4 C s
185 0.933752 7 N px 6 -0.828490 1 C s
Vector 195 Occ=0.000000D+00 E= 5.154130D+00
MO Center= 6.7D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.513734 3 N s 170 2.204786 6 N dxy
155 -2.051430 6 N s 157 -2.024138 6 N py
126 -1.799522 5 O s 101 -1.724138 4 C s
14 1.661900 1 C s 98 1.589256 4 C px
39 1.511174 2 O s 93 1.378604 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206072D+00
MO Center= -2.8D-01, 2.2D+00, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.481486 5 O pz 121 -1.197776 5 O pz
129 -0.884863 5 O pz 133 0.508134 5 O pz
104 -0.476649 4 C pz 171 0.456688 6 N dxz
184 -0.394361 7 N s 84 -0.376367 3 N dxz
165 -0.372860 6 N dxz 78 0.312946 3 N dxz
Vector 197 Occ=0.000000D+00 E= 5.229178D+00
MO Center= 1.8D-01, 1.6D-02, 5.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.753208 7 N s 68 2.277102 3 N s
12 -1.957325 1 C py 126 1.945860 5 O s
170 -1.895500 6 N dxy 185 -1.857460 7 N px
83 -1.534771 3 N dxy 199 -1.537673 7 N dxy
11 -1.439389 1 C px 6 -1.418319 1 C s
Vector 198 Occ=0.000000D+00 E= 5.278312D+00
MO Center= 6.8D-01, -1.9D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.881203 6 N s 184 -5.701421 7 N s
186 -2.390403 7 N py 39 1.944434 2 O s
12 1.913877 1 C py 159 -1.774916 6 N s
11 1.674909 1 C px 199 1.570159 7 N dxy
193 -1.310342 7 N dxy 97 -1.206479 4 C s
Vector 199 Occ=0.000000D+00 E= 5.297235D+00
MO Center= -5.0D-01, -3.5D-02, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.686957 6 N s 188 -3.466022 7 N s
101 -3.318044 4 C s 68 -3.096196 3 N s
155 -3.086900 6 N s 83 -2.996059 3 N dxy
14 2.861176 1 C s 99 -2.168209 4 C py
93 1.981674 4 C s 186 1.676326 7 N py
Vector 200 Occ=0.000000D+00 E= 5.328036D+00
MO Center= 6.0D-01, 2.1D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.300480 6 N s 184 -2.126903 7 N s
99 1.926402 4 C py 126 -1.449384 5 O s
156 -1.266537 6 N px 130 -1.053262 5 O s
170 -0.987573 6 N dxy 186 -0.966518 7 N py
112 0.960029 4 C dxy 98 -0.940982 4 C px
Vector 201 Occ=0.000000D+00 E= 5.396684D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.149904 1 C s 188 -2.156118 7 N s
159 1.653122 6 N s 14 1.380898 1 C s
216 -1.292441 9 H s 73 -1.201367 3 N px
6 -1.122320 1 C s 24 -1.095177 1 C dxx
85 1.096071 3 N dyy 11 1.083634 1 C px
Vector 202 Occ=0.000000D+00 E= 5.594645D+00
MO Center= 7.8D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.541311 7 N s 155 -3.784208 6 N s
159 2.997390 6 N s 188 -2.682599 7 N s
25 2.663107 1 C dxy 180 -1.898272 7 N s
97 -1.774420 4 C s 101 -1.713550 4 C s
225 1.697962 10 H s 203 -1.462180 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.759137D+00
MO Center= -4.8D-02, 2.3D-01, 3.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.697669 7 N s 159 -2.458756 6 N s
72 2.336124 3 N s 215 2.310271 9 H s
112 -2.261487 4 C dxy 65 1.752821 3 N px
225 -1.654214 10 H s 152 1.636287 6 N px
68 -1.386805 3 N s 69 1.381454 3 N px
Vector 204 Occ=0.000000D+00 E= 5.794873D+00
MO Center= 2.9D-01, 1.8D-01, 5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.043413 4 C s 114 -1.628746 4 C dyy
126 1.443678 5 O s 99 -1.431454 4 C py
156 1.367334 6 N px 12 1.234698 1 C py
82 1.196247 3 N dxx 226 -1.146100 10 H s
160 1.103419 6 N px 215 -1.107075 9 H s
Vector 205 Occ=0.000000D+00 E= 5.802426D+00
MO Center= -3.0D-01, -8.4D-01, 6.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.371014 7 N s 112 2.249241 4 C dxy
68 -1.960182 3 N s 69 -1.738828 3 N px
10 1.680521 1 C s 159 1.599976 6 N s
12 1.557359 1 C py 72 -1.551202 3 N s
83 -1.451772 3 N dxy 25 1.441668 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.964603D+00
MO Center= -1.8D-01, -6.0D-01, 6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.513000 6 N s 27 -2.167849 1 C dyy
68 1.873736 3 N s 7 1.600762 1 C px
112 1.433152 4 C dxy 11 1.418500 1 C px
184 -1.421982 7 N s 114 -1.411920 4 C dyy
72 1.310629 3 N s 69 1.291354 3 N px
Vector 207 Occ=0.000000D+00 E= 6.011670D+00
MO Center= -5.7D-02, 3.2D-01, 1.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.694806 3 N s 215 -3.577043 9 H s
225 3.061436 10 H s 155 -2.584419 6 N s
82 2.207583 3 N dxx 170 -1.876454 6 N dxy
159 1.841586 6 N s 72 -1.791142 3 N s
156 -1.652064 6 N px 69 -1.611929 3 N px
Vector 208 Occ=0.000000D+00 E= 6.285005D+00
MO Center= -5.9D-01, -1.4D+00, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.529470 1 C dxy 37 -2.001671 2 O py
8 -1.570409 1 C py 27 1.448712 1 C dyy
54 -1.360464 2 O dxy 7 -1.245764 1 C px
155 -1.246933 6 N s 93 1.238034 4 C s
101 -1.169337 4 C s 33 1.132785 2 O py
Vector 209 Occ=0.000000D+00 E= 6.613254D+00
MO Center= -2.9D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.510371 4 C dyy 95 2.860099 4 C py
124 2.373681 5 O py 93 2.071568 4 C s
25 -1.779556 1 C dxy 143 -1.694269 5 O dyy
155 -1.691610 6 N s 126 -1.622917 5 O s
112 -1.511108 4 C dxy 128 1.474053 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841889D+00
MO Center= -4.2D-01, 1.7D+00, -2.1D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.700702 5 O dxz 142 -0.884965 5 O dxz
49 0.624105 2 O dxz 113 0.427987 4 C dxz
138 0.399671 5 O dyz 51 -0.388181 2 O dyz
55 -0.369020 2 O dxz 134 -0.243467 5 O dxx
57 0.233154 2 O dyz 144 -0.209778 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863857D+00
MO Center= -8.3D-01, -1.5D+00, 5.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.626332 2 O dxz 55 -0.984722 2 O dxz
136 -0.728956 5 O dxz 51 -0.619470 2 O dyz
142 0.390729 5 O dxz 57 0.388551 2 O dyz
26 0.346126 1 C dxz 52 0.293055 2 O dzz
28 -0.286435 1 C dyz 113 -0.243128 4 C dxz
Vector 212 Occ=0.000000D+00 E= 6.910583D+00
MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.407248 4 C dyy 126 -0.989964 5 O s
134 -0.929152 5 O dxx 95 0.874076 4 C py
139 0.868815 5 O dzz 112 -0.857651 4 C dxy
93 0.671735 4 C s 99 0.673836 4 C py
159 0.656692 6 N s 124 0.651320 5 O py
Vector 213 Occ=0.000000D+00 E= 6.930240D+00
MO Center= -9.1D-01, -2.0D+00, 9.5D-02, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.798836 2 O dyz 57 -1.214888 2 O dyz
49 0.779305 2 O dxz 28 -0.633007 1 C dyz
55 -0.513561 2 O dxz 26 -0.440371 1 C dxz
42 -0.344585 2 O pz 84 0.258612 3 N dxz
138 -0.191761 5 O dyz 136 0.187379 5 O dxz
Vector 214 Occ=0.000000D+00 E= 7.086669D+00
MO Center= -3.4D-01, 2.3D+00, -2.6D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.899705 5 O dyz 144 -1.413616 5 O dyz
115 -0.986118 4 C dyz 129 0.529649 5 O pz
135 -0.322177 5 O dxy 136 -0.319022 5 O dxz
171 0.268675 6 N dxz 139 -0.259325 5 O dzz
142 0.239231 5 O dxz 141 0.237430 5 O dxy
Vector 215 Occ=0.000000D+00 E= 7.183068D+00
MO Center= -9.0D-01, -2.0D+00, 9.5D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.549367 2 O s 40 1.898470 2 O px
27 -1.662401 1 C dyy 205 -1.602685 8 H s
184 1.466203 7 N s 47 -1.069441 2 O dxx
25 1.047840 1 C dxy 6 -1.017452 1 C s
159 -0.994799 6 N s 58 -0.946687 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.294817D+00
MO Center= -6.9D-01, -4.5D-01, -3.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.167628 2 O s 126 3.092086 5 O s
41 1.486092 2 O py 159 -1.462034 6 N s
128 -1.437636 5 O py 24 -1.367604 1 C dxx
111 -1.267927 4 C dxx 114 -1.268150 4 C dyy
6 -1.162908 1 C s 25 -1.126127 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308902D+00
MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.658582 4 C dxy 135 -1.811951 5 O dxy
141 1.726680 5 O dxy 127 -1.003289 5 O px
184 -0.957329 7 N s 159 0.707658 6 N s
151 0.680817 6 N s 111 -0.609263 4 C dxx
39 -0.604387 2 O s 64 -0.585745 3 N s
Vector 218 Occ=0.000000D+00 E= 7.361719D+00
MO Center= -5.9D-01, 2.4D-01, -8.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.956064 5 O s 39 5.460008 2 O s
99 2.747581 4 C py 114 2.670956 4 C dyy
12 2.562015 1 C py 128 2.541367 5 O py
184 -1.705833 7 N s 93 1.502447 4 C s
24 -1.461319 1 C dxx 6 -1.343246 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445713D+00
MO Center= -8.9D-01, -1.8D+00, 7.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.160754 7 N s 126 2.891911 5 O s
159 -2.721621 6 N s 101 2.578282 4 C s
41 -2.477213 2 O py 54 -2.272954 2 O dxy
11 -2.230132 1 C px 14 -2.221761 1 C s
184 2.075025 7 N s 48 1.974415 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782583D+00
MO Center= -2.8D-01, -7.8D-01, 7.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.239693 1 C s 6 5.561337 1 C s
97 3.559412 4 C s 18 -3.077454 1 C dxx
23 -3.078673 1 C dzz 21 -3.043188 1 C dyy
24 -2.962576 1 C dxx 27 -2.928644 1 C dyy
29 -2.895863 1 C dzz 93 1.779470 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874313D+00
MO Center= -1.2D-01, 1.1D+00, -9.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.031581 4 C s 93 5.453198 4 C s
159 -3.583797 6 N s 114 -3.199352 4 C dyy
188 3.103214 7 N s 108 -3.054724 4 C dyy
110 -3.016350 4 C dzz 105 -2.986316 4 C dxx
116 -2.842987 4 C dzz 111 -2.787566 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273198D+01
MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.216554 7 N s 155 -5.945513 6 N s
188 -5.056576 7 N s 180 4.941441 7 N s
159 4.486278 6 N s 151 -3.812806 6 N s
14 2.711549 1 C s 197 -2.516380 7 N dzz
192 -2.502762 7 N dxx 195 -2.443843 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281687D+01
MO Center= -9.8D-01, 1.7D-01, -1.1D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.713721 3 N s 64 6.412437 3 N s
81 -3.278075 3 N dzz 79 -3.231824 3 N dyy
76 -3.203273 3 N dxx 82 -3.057520 3 N dxx
85 -2.965905 3 N dyy 87 -2.821874 3 N dzz
72 -1.998477 3 N s 60 -1.884918 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288369D+01
MO Center= 1.0D+00, 4.1D-02, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.358283 6 N s 151 5.232711 6 N s
180 4.587227 7 N s 184 3.899543 7 N s
166 -2.559726 6 N dyy 168 -2.516087 6 N dzz
163 -2.474682 6 N dxx 172 -2.191556 6 N dyy
169 -2.122960 6 N dxx 195 -2.123373 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767265D+01
MO Center= -8.6D-01, -1.6D+00, 5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.180901 2 O s 39 6.158230 2 O s
47 -3.116677 2 O dxx 50 -3.109021 2 O dyy
52 -3.123952 2 O dzz 122 2.798107 5 O s
56 -2.642063 2 O dyy 58 -2.621252 2 O dzz
43 -2.600957 2 O s 53 -2.610581 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777562D+01
MO Center= -4.1D-01, 1.8D+00, -2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.972732 5 O s 122 6.944228 5 O s
39 -3.214902 2 O s 137 -3.130136 5 O dyy
134 -3.109013 5 O dxx 139 -3.115886 5 O dzz
99 -3.025124 4 C py 140 -2.777715 5 O dxx
145 -2.763295 5 O dzz 155 -2.713712 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579220D+01
MO Center= -1.0D-01, 1.2D+00, -9.5D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.487078 4 C s 93 5.124428 4 C s
89 -4.536041 4 C s 159 -4.004407 6 N s
111 -3.378034 4 C dxx 116 -3.371885 4 C dzz
114 -3.274646 4 C dyy 188 3.204883 7 N s
110 -2.857791 4 C dzz 105 -2.765646 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588178D+01
MO Center= -2.9D-01, -9.0D-01, 8.2D-02, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.875339 1 C s 6 5.294152 1 C s
2 -4.548277 1 C s 29 -3.344143 1 C dzz
97 3.286963 4 C s 27 -3.249202 1 C dyy
24 -3.181177 1 C dxx 23 -2.870051 1 C dzz
18 -2.749694 1 C dxx 21 -2.736073 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024877D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.943055 7 N s 180 4.265203 7 N s
188 -3.760201 7 N s 176 -3.551030 7 N s
68 3.299654 3 N s 155 3.107656 6 N s
151 2.568864 6 N s 201 -2.209742 7 N dyy
203 -2.149117 7 N dzz 175 2.113696 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118230D+01
MO Center= 7.4D-01, 4.9D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.251861 6 N s 184 -6.919191 7 N s
188 5.260333 7 N s 159 -4.872343 6 N s
68 3.994397 3 N s 147 -3.218367 6 N s
151 3.136197 6 N s 180 -2.745639 7 N s
176 2.657479 7 N s 14 -2.595106 1 C s
Vector 231 Occ=0.000000D+00 E= 5.136058D+01
MO Center= -4.1D-01, 2.9D-01, -4.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.058291 3 N s 155 -4.497549 6 N s
64 4.102416 3 N s 159 4.039478 6 N s
60 -3.833367 3 N s 82 -2.906478 3 N dxx
72 -2.880161 3 N s 85 -2.721102 3 N dyy
151 -2.572376 6 N s 87 -2.536341 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707185D+01
MO Center= -5.7D-01, 6.2D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.745453 5 O s 122 3.986424 5 O s
39 3.608891 2 O s 118 -3.379894 5 O s
35 3.347113 2 O s 31 -2.726838 2 O s
117 2.115178 5 O s 140 -1.991553 5 O dxx
145 -1.987794 5 O dzz 43 -1.971364 2 O s
Vector 233 Occ=0.000000D+00 E= 6.741585D+01
MO Center= -7.0D-01, -3.5D-01, -4.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.864441 2 O s 126 -5.851344 5 O s
35 3.986010 2 O s 31 -3.407473 2 O s
122 -3.041534 5 O s 184 -3.054031 7 N s
118 2.739819 5 O s 99 2.707680 4 C py
155 2.572686 6 N s 30 2.121309 2 O s
center of mass
--------------
x = -0.19937160 y = 0.10929415 z = 0.01767915
moments of inertia (a.u.)
------------------
796.050757783758 -71.687161853650 -25.808758620665
-71.687161853650 249.656868276879 66.603567701947
-25.808758620665 66.603567701947 1025.596153177393
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.046389 5.148907 5.148907 -10.344203
1 0 1 0 -1.291917 -2.690916 -2.690916 4.089916
1 0 0 1 0.125280 -0.473908 -0.473908 1.073096
2 2 0 0 -25.453432 -80.719370 -80.719370 135.985307
2 1 1 0 2.232467 -18.270378 -18.270378 38.773223
2 1 0 1 0.104226 -6.900018 -6.900018 13.904261
2 0 2 0 -33.161792 -221.560577 -221.560577 409.959361
2 0 1 1 0.498954 17.423736 17.423736 -34.348518
2 0 0 2 -30.208272 -17.748676 -17.748676 5.289080
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.563609 -1.841229 0.165107 0.000040 0.000326 0.001312
2 O -1.748967 -4.062642 0.196593 0.000517 -0.000482 -0.000542
3 N -1.901029 0.322936 -0.220403 -0.000838 -0.001679 -0.000639
4 C -0.187543 2.349302 -0.194454 0.001035 -0.000209 0.000241
5 O -0.628626 4.566237 -0.497109 -0.000168 0.000775 -0.000592
6 N 2.043660 1.133423 0.255615 -0.000250 -0.000732 0.000580
7 N 1.816926 -1.470752 0.434398 0.000004 0.000490 -0.000798
8 H -0.503606 -5.357127 0.492747 -0.000409 0.000469 -0.000088
9 H -3.779231 0.512934 -0.412184 0.000257 0.000789 0.000501
10 H 3.749393 1.957660 0.285472 -0.000189 0.000253 0.000023
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 13.86 |
----------------------------------------
| WALL | 0.01 | 13.88 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 22 -392.70910556 -4.7D-05 0.00087 0.00025 0.01278 0.04532 2318.6
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33251 -0.00005
2 Stretch 1 3 1.36163 -0.00025
3 Stretch 1 7 1.28283 0.00004
4 Stretch 2 8 0.96338 -0.00062
5 Stretch 3 4 1.40435 0.00053
6 Stretch 3 9 1.00412 -0.00023
7 Stretch 4 5 1.20682 0.00087
8 Stretch 4 6 1.36556 -0.00032
9 Stretch 6 7 1.38651 -0.00033
10 Stretch 6 10 1.00262 -0.00006
11 Bend 1 2 8 107.89628 -0.00004
12 Bend 1 3 4 107.76701 -0.00026
13 Bend 1 3 9 127.86759 0.00051
14 Bend 1 7 6 103.25534 0.00024
15 Bend 2 1 3 119.94553 0.00006
16 Bend 2 1 7 126.56189 -0.00001
17 Bend 3 1 7 113.48526 -0.00005
18 Bend 3 4 5 128.03060 -0.00002
19 Bend 3 4 6 101.54831 -0.00006
20 Bend 4 3 9 124.30703 -0.00025
21 Bend 4 6 7 113.91507 0.00013
22 Bend 4 6 10 125.18225 -0.00023
23 Bend 5 4 6 130.42108 0.00008
24 Bend 7 6 10 120.61125 0.00008
25 Torsion 1 3 4 5 179.08903 -0.00011
26 Torsion 1 3 4 6 -0.90421 -0.00009
27 Torsion 1 7 6 4 -1.76075 -0.00019
28 Torsion 1 7 6 10 -175.87335 -0.00002
29 Torsion 2 1 3 4 -179.20990 0.00021
30 Torsion 2 1 3 9 3.50082 0.00023
31 Torsion 2 1 7 6 -179.90257 -0.00013
32 Torsion 3 1 2 8 -179.92986 -0.00012
33 Torsion 3 1 7 6 1.09107 0.00011
34 Torsion 3 4 6 7 1.65019 0.00017
35 Torsion 3 4 6 10 175.44956 0.00002
36 Torsion 4 3 1 7 -0.13096 -0.00001
37 Torsion 5 4 3 9 -3.50150 -0.00011
38 Torsion 5 4 6 7 -178.34281 0.00019
39 Torsion 5 4 6 10 -4.54345 0.00004
40 Torsion 6 4 3 9 176.50526 -0.00009
41 Torsion 7 1 2 8 1.12188 0.00013
42 Torsion 7 1 3 9 -177.42024 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2319.9
Time prior to 1st pass: 2319.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7091118244 -6.95D+02 7.42D-05 6.42D-05 2326.7
d= 0,ls=0.0,diis 2 -392.7091210952 -9.27D-06 9.01D-06 1.83D-06 2333.6
d= 0,ls=0.0,diis 3 -392.7091214316 -3.36D-07 1.93D-06 7.33D-07 2342.8
Total DFT energy = -392.709121431606
One electron energy = -1134.673892929797
Coulomb energy = 489.002739443555
Exchange-Corr. energy = -49.824703497316
Nuclear repulsion energy = 302.786735551952
Numeric. integr. density = 51.999986632372
Total iterative time = 22.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970454D+01
MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025273 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960220D+01
MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464457 5 O s
126 0.029931 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482377D+01
MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458879 6 N s
155 0.039742 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481974D+01
MO Center= -1.0D+00, 1.7D-01, -1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458888 3 N s
68 0.038193 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479212D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.041087 7 N s 188 -0.029106 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069547D+01
MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453216 1 C s
10 0.069948 1 C s 6 0.028093 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069090D+01
MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566502 4 C s 89 0.453284 4 C s
97 0.068629 4 C s 93 0.026718 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260728D+00
MO Center= -4.7D-01, -1.4D+00, 9.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404866 2 O s 39 0.250370 2 O s
6 0.212067 1 C s 64 0.153489 3 N s
180 0.142845 7 N s 31 -0.138218 2 O s
151 0.128799 6 N s 10 0.099343 1 C s
93 0.090828 4 C s 2 -0.088599 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209623D+00
MO Center= -1.2D-01, 1.4D-01, -6.9D-04, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.273686 2 O s 151 -0.231545 6 N s
122 -0.222910 5 O s 93 -0.209262 4 C s
39 0.198069 2 O s 126 -0.171880 5 O s
64 -0.165234 3 N s 180 -0.131547 7 N s
97 -0.095904 4 C s 31 -0.093475 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147366D+00
MO Center= -3.0D-02, 1.2D+00, -9.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397440 5 O s 126 0.264524 5 O s
180 -0.198248 7 N s 151 -0.163058 6 N s
118 -0.136878 5 O s 35 0.124694 2 O s
93 0.116038 4 C s 95 0.113509 4 C py
91 0.096262 4 C py 6 -0.089217 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047776D+00
MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419664 3 N s 151 -0.234923 6 N s
68 0.183918 3 N s 180 -0.172629 7 N s
60 -0.144144 3 N s 155 -0.124085 6 N s
184 -0.098159 7 N s 59 -0.092863 3 N s
147 0.082825 6 N s 6 0.075205 1 C s
Vector 12 Occ=2.000000D+00 E=-9.402645D-01
MO Center= 5.3D-01, 3.2D-03, 1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301574 6 N s 180 -0.297665 7 N s
6 -0.216443 1 C s 122 -0.140014 5 O s
155 0.139205 6 N s 93 0.135457 4 C s
184 -0.119600 7 N s 35 0.112458 2 O s
147 -0.101284 6 N s 176 0.100419 7 N s
Vector 13 Occ=2.000000D+00 E=-7.755961D-01
MO Center= -2.0D-01, -3.9D-01, 4.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.212226 4 C s 37 -0.179969 2 O py
66 0.154204 3 N py 152 -0.139822 6 N px
6 -0.138224 1 C s 7 0.130510 1 C px
33 -0.121211 2 O py 41 -0.118211 2 O py
225 -0.116640 10 H s 151 -0.114595 6 N s
Vector 14 Occ=2.000000D+00 E=-7.561895D-01
MO Center= -3.0D-01, -1.6D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.237034 1 C s 180 -0.167931 7 N s
65 0.156930 3 N px 93 0.152854 4 C s
215 -0.145889 9 H s 37 0.140611 2 O py
64 -0.139192 3 N s 152 -0.129887 6 N px
68 -0.115446 3 N s 153 0.113823 6 N py
Vector 15 Occ=2.000000D+00 E=-6.633860D-01
MO Center= -2.9D-01, -4.3D-01, 3.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197789 1 C py 66 -0.156533 3 N py
93 -0.149809 4 C s 182 0.147440 7 N py
153 -0.143540 6 N py 4 0.128219 1 C py
37 -0.128587 2 O py 65 0.128421 3 N px
126 0.123744 5 O s 215 -0.121043 9 H s
Vector 16 Occ=2.000000D+00 E=-6.350094D-01
MO Center= -1.1D-01, -6.5D-01, 7.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.214503 2 O py 153 -0.162791 6 N py
66 0.146241 3 N py 33 0.144205 2 O py
41 0.142928 2 O py 205 -0.133681 8 H s
8 -0.125654 1 C py 93 0.114697 4 C s
94 -0.111768 4 C px 149 -0.106753 6 N py
Vector 17 Occ=2.000000D+00 E=-5.994840D-01
MO Center= -1.6D-02, 2.7D-01, -1.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.197232 6 N px 65 0.182487 3 N px
225 0.142091 10 H s 94 -0.138480 4 C px
148 0.132245 6 N px 215 -0.129820 9 H s
61 0.121163 3 N px 9 -0.119835 1 C pz
96 -0.111226 4 C pz 156 0.103706 6 N px
Vector 18 Occ=2.000000D+00 E=-5.932472D-01
MO Center= -7.5D-02, 4.3D-02, 2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.148527 1 C pz 67 0.145092 3 N pz
94 -0.137519 4 C px 152 0.137815 6 N px
38 0.130170 2 O pz 154 0.127500 6 N pz
65 0.123260 3 N px 71 0.114776 3 N pz
183 0.114151 7 N pz 42 0.111773 2 O pz
Vector 19 Occ=2.000000D+00 E=-5.334507D-01
MO Center= -5.0D-01, 7.4D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265130 5 O s 124 0.251253 5 O py
36 0.222868 2 O px 122 0.206250 5 O s
120 0.177915 5 O py 95 -0.174491 4 C py
40 0.173157 2 O px 128 0.159907 5 O py
32 0.151975 2 O px 93 -0.146325 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119352D-01
MO Center= -4.1D-01, -4.7D-01, 6.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.298001 2 O pz 42 0.260609 2 O pz
34 0.199171 2 O pz 96 -0.179995 4 C pz
125 -0.143026 5 O pz 154 -0.129751 6 N pz
129 -0.122482 5 O pz 92 -0.113571 4 C pz
9 0.112881 1 C pz 158 -0.110476 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.111560D-01
MO Center= -4.5D-01, -2.7D-01, -2.1D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.269351 2 O px 40 0.211494 2 O px
39 -0.195919 2 O s 32 0.183482 2 O px
124 -0.180280 5 O py 126 -0.150131 5 O s
95 0.131568 4 C py 122 -0.131502 5 O s
120 -0.128325 5 O py 35 -0.126473 2 O s
Vector 22 Occ=2.000000D+00 E=-4.295579D-01
MO Center= 2.1D-01, 4.0D-01, 8.9D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.224974 5 O pz 183 -0.214820 7 N pz
129 0.190674 5 O pz 154 -0.182520 6 N pz
187 -0.176557 7 N pz 38 0.158514 2 O pz
158 -0.153764 6 N pz 121 0.150663 5 O pz
42 0.145477 2 O pz 179 -0.138758 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.258339D-01
MO Center= 7.9D-01, -3.1D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.252677 7 N s 181 0.250746 7 N px
184 0.211788 7 N s 185 0.212473 7 N px
177 0.176233 7 N px 182 -0.172061 7 N py
186 -0.151724 7 N py 6 -0.140897 1 C s
123 0.138450 5 O px 151 -0.128033 6 N s
Vector 24 Occ=2.000000D+00 E=-3.943632D-01
MO Center= -5.3D-01, 9.5D-02, -4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323841 3 N pz 71 0.297397 3 N pz
63 0.208014 3 N pz 38 -0.174443 2 O pz
154 -0.174412 6 N pz 42 -0.163691 2 O pz
158 -0.160039 6 N pz 125 -0.132853 5 O pz
34 -0.116676 2 O pz 129 -0.115131 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.570519D-01
MO Center= -1.2D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.363835 5 O px 127 0.330838 5 O px
119 0.246982 5 O px 184 -0.146837 7 N s
159 -0.144411 6 N s 112 0.143463 4 C dxy
66 0.127731 3 N py 182 0.107971 7 N py
153 -0.093689 6 N py 152 0.089617 6 N px
Vector 26 Occ=2.000000D+00 E=-2.907037D-01
MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245003 6 N pz 154 0.236221 6 N pz
183 -0.228716 7 N pz 187 -0.225024 7 N pz
125 -0.214543 5 O pz 129 -0.199178 5 O pz
9 -0.164272 1 C pz 13 -0.155714 1 C pz
150 0.154248 6 N pz 179 -0.150638 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.153798D-02
MO Center= -6.8D-01, -2.3D+00, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.833301 4 C s 207 -1.717032 8 H s
188 1.538542 7 N s 16 -1.474819 1 C py
14 -1.420442 1 C s 72 1.229177 3 N s
217 -0.969204 9 H s 103 -0.605328 4 C py
73 -0.456720 3 N px 227 -0.446391 10 H s
Vector 28 Occ=0.000000D+00 E= 6.612273D-03
MO Center= 2.8D-01, -3.9D-01, 7.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.599785 8 H s 227 -1.481894 10 H s
217 -1.323939 9 H s 16 1.078399 1 C py
188 1.001228 7 N s 160 0.696461 6 N px
161 0.528410 6 N py 226 -0.520503 10 H s
73 -0.485044 3 N px 130 0.456076 5 O s
Vector 29 Occ=0.000000D+00 E= 1.168064D-02
MO Center= 1.9D-01, 4.6D-01, -1.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.187703 9 H s 227 -2.176272 10 H s
188 1.971618 7 N s 14 -1.609233 1 C s
160 1.551683 6 N px 73 1.534302 3 N px
101 1.522674 4 C s 159 -1.483275 6 N s
16 -0.952394 1 C py 216 0.767059 9 H s
Vector 30 Occ=0.000000D+00 E= 4.183764D-02
MO Center= -2.9D-01, -3.9D-01, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.599408 1 C pz 104 0.978754 4 C pz
75 -0.700933 3 N pz 160 0.515591 6 N px
73 0.456899 3 N px 191 -0.438793 7 N pz
16 0.326343 1 C py 226 -0.290017 10 H s
46 -0.239634 2 O pz 216 0.227959 9 H s
Vector 31 Occ=0.000000D+00 E= 5.160502D-02
MO Center= -9.0D-02, -4.0D-02, 3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.389183 1 C s 101 5.040195 4 C s
72 -3.454290 3 N s 188 -3.152156 7 N s
97 1.907991 4 C s 10 1.877980 1 C s
217 -1.661430 9 H s 227 -1.582591 10 H s
159 -1.485382 6 N s 73 -1.459507 3 N px
Vector 32 Occ=0.000000D+00 E= 5.986492D-02
MO Center= -1.2D+00, 8.3D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.674862 4 C s 103 -3.672799 4 C py
16 -2.966300 1 C py 159 -2.714085 6 N s
15 -2.397497 1 C px 72 -2.401820 3 N s
130 2.129338 5 O s 43 -2.091222 2 O s
207 -1.901084 8 H s 10 1.434676 1 C s
Vector 33 Occ=0.000000D+00 E= 6.224751D-02
MO Center= 4.2D-01, -3.2D-01, 1.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.929002 7 N s 15 -4.283701 1 C px
159 -2.764234 6 N s 72 -2.162905 3 N s
16 2.130088 1 C py 101 1.732354 4 C s
102 1.695657 4 C px 217 -1.615989 9 H s
130 -1.599725 5 O s 103 1.347932 4 C py
Vector 34 Occ=0.000000D+00 E= 7.020683D-02
MO Center= 2.0D-01, -4.1D-01, 6.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.793750 4 C s 13 -0.674850 1 C pz
191 0.554797 7 N pz 72 -0.424249 3 N s
159 -0.399926 6 N s 187 0.373044 7 N pz
104 -0.336361 4 C pz 162 -0.335335 6 N pz
9 -0.327280 1 C pz 14 0.273737 1 C s
Vector 35 Occ=0.000000D+00 E= 8.399664D-02
MO Center= -3.6D-01, 3.5D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.085414 1 C pz 104 -1.736105 4 C pz
191 -0.761213 7 N pz 160 -0.673017 6 N px
100 0.460595 4 C pz 162 0.400906 6 N pz
46 -0.385603 2 O pz 75 -0.381093 3 N pz
226 0.363027 10 H s 133 0.281225 5 O pz
Vector 36 Occ=0.000000D+00 E= 9.158022D-02
MO Center= -2.7D-01, 9.5D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.858788 4 C pz 17 -0.959973 1 C pz
162 -0.757546 6 N pz 133 -0.657408 5 O pz
100 0.593527 4 C pz 75 -0.534806 3 N pz
191 0.508817 7 N pz 102 -0.374833 4 C px
13 0.317523 1 C pz 96 0.285318 4 C pz
Vector 37 Occ=0.000000D+00 E= 9.644146D-02
MO Center= 2.4D-02, -8.0D-01, 6.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.234594 7 N s 72 6.668186 3 N s
14 5.276625 1 C s 159 4.669864 6 N s
16 -4.471412 1 C py 101 -3.825849 4 C s
207 -3.723983 8 H s 103 3.508524 4 C py
43 -3.058307 2 O s 102 2.905398 4 C px
Vector 38 Occ=0.000000D+00 E= 1.088991D-01
MO Center= -1.4D-01, 9.5D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.525110 6 N s 14 8.359671 1 C s
101 -7.788437 4 C s 102 -6.502491 4 C px
72 -3.426598 3 N s 227 3.113622 10 H s
103 3.059333 4 C py 217 -3.021853 9 H s
188 -2.695972 7 N s 15 -2.361951 1 C px
Vector 39 Occ=0.000000D+00 E= 1.179147D-01
MO Center= 8.2D-02, -9.9D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.124534 4 C s 14 -17.303660 1 C s
188 11.925770 7 N s 16 -10.601595 1 C py
159 -8.515076 6 N s 103 -7.763682 4 C py
207 -3.219451 8 H s 74 -2.776049 3 N py
190 2.727115 7 N py 161 2.630615 6 N py
Vector 40 Occ=0.000000D+00 E= 1.366171D-01
MO Center= 1.8D-01, 1.7D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.353245 6 N s 188 -1.742170 7 N s
73 -1.148045 3 N px 75 1.129396 3 N pz
161 -1.103617 6 N py 160 -1.066852 6 N px
16 1.024002 1 C py 162 -0.995250 6 N pz
101 -0.968093 4 C s 190 -0.769623 7 N py
Vector 41 Occ=0.000000D+00 E= 1.382140D-01
MO Center= -2.6D+00, 2.0D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.451585 1 C s 159 9.484304 6 N s
101 -7.381363 4 C s 16 7.294201 1 C py
73 -6.335158 3 N px 188 -5.821737 7 N s
217 -4.996695 9 H s 72 -4.950469 3 N s
103 3.374386 4 C py 10 3.138394 1 C s
Vector 42 Occ=0.000000D+00 E= 1.439771D-01
MO Center= 1.0D+00, 4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.495514 7 N s 14 6.972223 1 C s
159 -6.798786 6 N s 161 5.245710 6 N py
101 -4.152426 4 C s 190 3.831115 7 N py
160 3.536191 6 N px 72 2.482866 3 N s
227 -2.451721 10 H s 74 1.858365 3 N py
Vector 43 Occ=0.000000D+00 E= 1.529774D-01
MO Center= 1.7D+00, 5.1D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.083840 7 N s 159 -6.803836 6 N s
160 -4.398347 6 N px 190 4.177168 7 N py
227 3.442313 10 H s 73 -3.308805 3 N px
101 -2.978629 4 C s 161 2.509774 6 N py
97 -1.925484 4 C s 16 -1.891544 1 C py
Vector 44 Occ=0.000000D+00 E= 1.725351D-01
MO Center= -4.0D-01, -1.2D+00, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.905352 4 C s 16 -12.241311 1 C py
14 -9.649869 1 C s 159 -6.684866 6 N s
10 5.254185 1 C s 103 -5.131339 4 C py
188 4.692799 7 N s 207 -4.044266 8 H s
190 3.689202 7 N py 160 -2.468889 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854114D-01
MO Center= 3.8D-01, -5.2D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.828654 4 C s 97 -3.323259 4 C s
15 -2.621743 1 C px 188 -2.403216 7 N s
189 2.409309 7 N px 103 -2.389762 4 C py
160 -2.152144 6 N px 16 -2.038833 1 C py
72 -2.029101 3 N s 43 -1.991345 2 O s
Vector 46 Occ=0.000000D+00 E= 2.005039D-01
MO Center= -1.8D-01, 2.6D-01, 1.0D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.353405 4 C s 72 -5.164173 3 N s
16 -4.843646 1 C py 159 -4.805696 6 N s
14 -4.276539 1 C s 97 3.342234 4 C s
103 -3.171634 4 C py 104 1.649842 4 C pz
74 -1.638236 3 N py 75 -1.640006 3 N pz
Vector 47 Occ=0.000000D+00 E= 2.006851D-01
MO Center= 1.2D-01, 1.3D-01, -9.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.438653 4 C s 159 -5.997090 6 N s
72 -5.557842 3 N s 16 -5.037416 1 C py
14 -4.141794 1 C s 97 3.953308 4 C s
103 -3.750102 4 C py 162 1.823088 6 N pz
188 1.795872 7 N s 73 -1.545791 3 N px
Vector 48 Occ=0.000000D+00 E= 2.078876D-01
MO Center= 6.4D-01, -8.1D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.828242 7 N pz 162 -2.111467 6 N pz
101 1.430009 4 C s 17 -1.112414 1 C pz
16 -0.874838 1 C py 75 0.871405 3 N pz
14 -0.727983 1 C s 46 -0.693850 2 O pz
187 -0.584693 7 N pz 189 -0.517539 7 N px
Vector 49 Occ=0.000000D+00 E= 2.180163D-01
MO Center= 1.3D-01, -1.1D+00, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.870171 1 C s 72 -8.815572 3 N s
16 6.077352 1 C py 188 -4.171209 7 N s
10 4.086091 1 C s 97 3.761745 4 C s
101 -3.511813 4 C s 206 2.986310 8 H s
159 -2.712966 6 N s 184 1.870939 7 N s
Vector 50 Occ=0.000000D+00 E= 2.294047D-01
MO Center= -5.0D-01, 8.5D-02, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.108045 1 C s 16 5.363434 1 C py
74 5.377581 3 N py 15 -3.882283 1 C px
102 3.560986 4 C px 101 -3.231404 4 C s
190 -3.108381 7 N py 160 2.792865 6 N px
161 -2.337712 6 N py 159 -2.320223 6 N s
Vector 51 Occ=0.000000D+00 E= 2.425896D-01
MO Center= -1.8D-01, -4.4D-01, 1.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.598598 6 N s 101 -11.382514 4 C s
14 8.464430 1 C s 72 -8.036015 3 N s
16 7.119620 1 C py 190 -6.277040 7 N py
188 -4.976354 7 N s 74 4.192793 3 N py
15 -3.893193 1 C px 43 -3.560485 2 O s
Vector 52 Occ=0.000000D+00 E= 2.482843D-01
MO Center= -1.7D-01, -9.4D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.863422 1 C s 16 8.325967 1 C py
101 -8.352536 4 C s 161 6.064362 6 N py
72 -5.900432 3 N s 10 5.869710 1 C s
188 5.778139 7 N s 159 -3.659293 6 N s
73 -2.945663 3 N px 97 2.654138 4 C s
Vector 53 Occ=0.000000D+00 E= 2.505775D-01
MO Center= -5.8D-01, -1.2D+00, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.903908 1 C pz 46 -1.937592 2 O pz
159 1.932385 6 N s 188 -1.815847 7 N s
191 -1.599146 7 N pz 161 -1.380225 6 N py
14 -1.282590 1 C s 75 -1.250278 3 N pz
16 -0.809723 1 C py 160 -0.751800 6 N px
Vector 54 Occ=0.000000D+00 E= 2.700539D-01
MO Center= -4.4D-02, 2.5D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.913107 1 C s 159 6.152559 6 N s
188 -5.810257 7 N s 73 -4.611083 3 N px
216 -4.172318 9 H s 226 -3.838785 10 H s
10 3.741190 1 C s 74 3.655248 3 N py
101 -2.792299 4 C s 97 2.456300 4 C s
Vector 55 Occ=0.000000D+00 E= 2.822606D-01
MO Center= -4.3D-02, 2.7D-01, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.110782 7 N s 14 10.326790 1 C s
101 -8.882491 4 C s 226 4.485039 10 H s
74 4.181509 3 N py 160 -4.127208 6 N px
73 4.027661 3 N px 43 -3.996152 2 O s
216 3.764162 9 H s 161 -3.659592 6 N py
Vector 56 Occ=0.000000D+00 E= 2.935915D-01
MO Center= 1.3D-02, -4.8D-02, 3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.249607 7 N s 72 -12.353559 3 N s
161 8.863215 6 N py 159 -8.337763 6 N s
216 6.160594 9 H s 73 5.334241 3 N px
101 -4.996827 4 C s 190 4.997700 7 N py
102 -4.790180 4 C px 14 4.168437 1 C s
Vector 57 Occ=0.000000D+00 E= 3.040687D-01
MO Center= -5.9D-01, -4.4D-01, 1.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.504335 6 N s 188 -6.654398 7 N s
72 5.652458 3 N s 101 -4.284094 4 C s
160 -3.558138 6 N px 16 -2.800418 1 C py
45 -2.642776 2 O py 206 -2.335344 8 H s
130 -2.271930 5 O s 189 2.217967 7 N px
Vector 58 Occ=0.000000D+00 E= 3.184187D-01
MO Center= 6.5D-02, 5.0D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 17.062570 7 N s 159 -15.498774 6 N s
190 8.470332 7 N py 101 -7.453216 4 C s
14 6.123832 1 C s 206 4.446403 8 H s
103 3.969258 4 C py 161 3.834351 6 N py
43 -3.805438 2 O s 97 -3.502579 4 C s
Vector 59 Occ=0.000000D+00 E= 3.207335D-01
MO Center= -3.1D-01, 1.6D+00, -3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.734655 7 N s 159 -4.145367 6 N s
104 2.898681 4 C pz 133 -2.383614 5 O pz
190 2.376768 7 N py 17 -2.214173 1 C pz
101 -1.780791 4 C s 14 1.529254 1 C s
162 -1.378308 6 N pz 46 1.137857 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.349228D-01
MO Center= 1.4D-02, 8.0D-01, -5.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.028791 1 C s 101 -14.095830 4 C s
188 -9.626447 7 N s 72 6.874041 3 N s
73 6.591364 3 N px 103 5.992149 4 C py
16 5.321138 1 C py 97 -4.323586 4 C s
216 3.481272 9 H s 161 2.787715 6 N py
Vector 61 Occ=0.000000D+00 E= 3.395334D-01
MO Center= -6.9D-02, 1.4D+00, -8.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.300898 6 N s 188 -29.410587 7 N s
14 15.305978 1 C s 101 -15.259638 4 C s
190 -9.288743 7 N py 103 7.643534 4 C py
161 -7.436580 6 N py 97 -5.481566 4 C s
16 4.845763 1 C py 226 -4.378749 10 H s
Vector 62 Occ=0.000000D+00 E= 3.483400D-01
MO Center= 7.0D-02, 1.1D+00, -8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 23.962135 6 N s 188 -17.144586 7 N s
14 12.007985 1 C s 101 -11.894512 4 C s
160 -8.779205 6 N px 73 -7.159858 3 N px
103 6.434226 4 C py 161 -6.430883 6 N py
72 -5.712449 3 N s 16 5.664948 1 C py
Vector 63 Occ=0.000000D+00 E= 3.643856D-01
MO Center= 3.1D-02, 3.6D-01, -4.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 28.967006 6 N s 188 -22.847951 7 N s
101 -20.558957 4 C s 14 18.133387 1 C s
16 15.462074 1 C py 72 -11.592499 3 N s
190 -10.713096 7 N py 161 -9.061925 6 N py
103 7.975053 4 C py 130 7.006162 5 O s
Vector 64 Occ=0.000000D+00 E= 3.759817D-01
MO Center= -3.3D-01, -1.1D+00, 1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.295121 7 N s 43 -12.894121 2 O s
101 9.161441 4 C s 159 -8.538535 6 N s
16 -6.087689 1 C py 97 5.737930 4 C s
160 5.421442 6 N px 74 -3.962815 3 N py
161 3.810691 6 N py 14 -3.567485 1 C s
Vector 65 Occ=0.000000D+00 E= 3.868104D-01
MO Center= -4.1D-02, -3.6D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.975661 4 C s 16 -9.563336 1 C py
188 7.582721 7 N s 160 -7.369655 6 N px
159 -7.171374 6 N s 14 -7.074365 1 C s
190 5.992909 7 N py 103 -5.456502 4 C py
10 5.410891 1 C s 43 -5.227282 2 O s
Vector 66 Occ=0.000000D+00 E= 4.034341D-01
MO Center= -6.3D-01, 1.2D+00, -1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.021053 5 O s 188 -9.889092 7 N s
74 -6.488809 3 N py 161 -4.990947 6 N py
159 4.523580 6 N s 97 -4.279527 4 C s
132 -4.245438 5 O py 190 -3.130028 7 N py
101 -3.105644 4 C s 45 -3.027470 2 O py
Vector 67 Occ=0.000000D+00 E= 4.763367D-01
MO Center= -4.8D-01, -2.5D-02, -1.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.456185 6 N s 101 -7.677560 4 C s
216 -6.543825 9 H s 73 -5.381376 3 N px
16 4.949020 1 C py 188 -4.435621 7 N s
130 4.110012 5 O s 14 3.919147 1 C s
12 3.408003 1 C py 43 3.175979 2 O s
Vector 68 Occ=0.000000D+00 E= 5.052698D-01
MO Center= -7.2D-03, 3.5D-01, -2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.465357 6 N s 188 -12.911795 7 N s
97 -11.455225 4 C s 101 -9.962857 4 C s
14 7.893140 1 C s 10 7.586987 1 C s
190 -5.400061 7 N py 130 4.422050 5 O s
226 -3.940496 10 H s 74 3.901869 3 N py
Vector 69 Occ=0.000000D+00 E= 5.217370D-01
MO Center= -2.3D-01, -6.5D-01, 6.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.590331 6 N s 10 5.839501 1 C s
97 -4.711431 4 C s 188 -4.309427 7 N s
206 -3.386946 8 H s 16 -3.024629 1 C py
130 2.478872 5 O s 101 2.421423 4 C s
43 -2.346934 2 O s 190 -2.357871 7 N py
Vector 70 Occ=0.000000D+00 E= 5.393760D-01
MO Center= -1.7D-01, -4.5D-02, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.552366 4 C s 159 -3.873848 6 N s
72 -3.446060 3 N s 188 3.052814 7 N s
101 2.280070 4 C s 73 -1.948008 3 N px
190 1.666015 7 N py 13 -1.408340 1 C pz
93 -1.337502 4 C s 68 -1.290238 3 N s
Vector 71 Occ=0.000000D+00 E= 5.593182D-01
MO Center= 4.7D-02, -7.1D-01, 2.4D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.511472 1 C s 97 12.475137 4 C s
14 5.967764 1 C s 101 5.735091 4 C s
188 -5.149685 7 N s 6 -5.077866 1 C s
72 -4.974253 3 N s 43 -4.489404 2 O s
73 -4.414715 3 N px 184 -4.265368 7 N s
Vector 72 Occ=0.000000D+00 E= 5.795550D-01
MO Center= -3.4D-01, -1.3D+00, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.711807 3 N s 10 11.906257 1 C s
14 9.489170 1 C s 68 -6.132488 3 N s
16 5.792612 1 C py 206 5.601954 8 H s
74 4.662221 3 N py 12 4.575672 1 C py
97 3.990185 4 C s 216 3.701402 9 H s
Vector 73 Occ=0.000000D+00 E= 6.011879D-01
MO Center= -2.9D-01, 9.1D-02, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.577772 7 N s 14 -2.600983 1 C s
159 -2.570210 6 N s 10 -2.532406 1 C s
72 1.795996 3 N s 101 1.789153 4 C s
100 -1.767769 4 C pz 16 -1.627476 1 C py
190 1.534505 7 N py 13 1.402049 1 C pz
Vector 74 Occ=0.000000D+00 E= 6.076102D-01
MO Center= 5.8D-01, -3.0D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.172060 7 N s 72 8.758397 3 N s
68 6.778193 3 N s 14 -6.516201 1 C s
16 -5.404218 1 C py 99 5.325379 4 C py
159 -5.196277 6 N s 130 -5.001401 5 O s
190 5.026339 7 N py 226 -4.599132 10 H s
Vector 75 Occ=0.000000D+00 E= 6.289977D-01
MO Center= -2.0D-01, -7.1D-01, 3.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.275205 4 C s 99 -1.410723 4 C py
68 -1.340406 3 N s 72 -1.330058 3 N s
13 1.293899 1 C pz 10 -1.187737 1 C s
16 1.038060 1 C py 43 0.993268 2 O s
155 -0.959559 6 N s 28 -0.939405 1 C dyz
Vector 76 Occ=0.000000D+00 E= 6.313606D-01
MO Center= 1.0D-02, -2.9D-01, 1.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.077977 4 C s 159 -10.138383 6 N s
188 9.296708 7 N s 10 -8.427665 1 C s
99 -5.867375 4 C py 43 5.704417 2 O s
160 5.409032 6 N px 155 -5.013337 6 N s
93 -4.517292 4 C s 68 -4.367426 3 N s
Vector 77 Occ=0.000000D+00 E= 6.594785D-01
MO Center= -2.4D-01, 8.9D-01, -9.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.950303 6 N s 216 7.509900 9 H s
72 -6.426927 3 N s 73 5.902936 3 N px
226 -5.855602 10 H s 102 -5.526921 4 C px
101 -4.543822 4 C s 161 4.469753 6 N py
10 -4.116467 1 C s 98 -4.033766 4 C px
Vector 78 Occ=0.000000D+00 E= 6.629154D-01
MO Center= 7.4D-02, -2.3D-01, 8.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.009842 4 C s 11 -6.282846 1 C px
72 -5.338317 3 N s 184 5.112885 7 N s
43 -3.160992 2 O s 188 3.069894 7 N s
93 -2.877468 4 C s 39 -2.751532 2 O s
98 2.614238 4 C px 189 -2.544777 7 N px
Vector 79 Occ=0.000000D+00 E= 6.935300D-01
MO Center= -1.7D-01, -5.3D-01, 5.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.212607 6 N s 72 -1.879787 3 N s
100 1.308804 4 C pz 98 -1.184867 4 C px
102 -1.023131 4 C px 26 -0.898493 1 C dxz
162 -0.868215 6 N pz 14 0.848389 1 C s
226 -0.768565 10 H s 101 -0.758700 4 C s
Vector 80 Occ=0.000000D+00 E= 7.225838D-01
MO Center= -5.8D-01, 4.8D-01, -4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.654053 3 N s 155 -5.461852 6 N s
101 -4.670960 4 C s 73 4.483041 3 N px
12 -4.360129 1 C py 69 3.641206 3 N px
98 3.565958 4 C px 184 -3.461683 7 N s
10 -3.294083 1 C s 159 -3.229962 6 N s
Vector 81 Occ=0.000000D+00 E= 7.265653D-01
MO Center= 1.7D-01, 4.8D-01, 4.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.887387 1 C py 101 1.683421 4 C s
14 -1.670736 1 C s 43 1.453823 2 O s
159 1.321761 6 N s 190 -1.252382 7 N py
160 1.234131 6 N px 189 -1.043311 7 N px
70 1.028879 3 N py 39 0.983666 2 O s
Vector 82 Occ=0.000000D+00 E= 7.326438D-01
MO Center= -1.5D-02, -4.6D-01, 5.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.106207 1 C s 101 -9.782546 4 C s
99 -6.841498 4 C py 72 -5.252814 3 N s
184 4.780917 7 N s 130 4.713221 5 O s
16 3.988640 1 C py 126 2.874541 5 O s
12 -2.834788 1 C py 161 2.839846 6 N py
Vector 83 Occ=0.000000D+00 E= 7.347530D-01
MO Center= -2.4D-01, 1.2D+00, -2.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.083072 4 C s 101 8.143367 4 C s
130 -6.592994 5 O s 10 5.130673 1 C s
98 -5.082181 4 C px 99 4.461005 4 C py
14 -4.431803 1 C s 160 -3.820818 6 N px
16 -3.669194 1 C py 132 3.360446 5 O py
Vector 84 Occ=0.000000D+00 E= 7.730739D-01
MO Center= 7.0D-02, 5.4D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.299366 6 N s 155 -2.688919 6 N s
101 -2.183593 4 C s 68 -2.097990 3 N s
160 -1.991316 6 N px 188 1.714506 7 N s
11 -1.584471 1 C px 98 -1.250600 4 C px
73 -1.144650 3 N px 43 -1.070046 2 O s
Vector 85 Occ=0.000000D+00 E= 7.754658D-01
MO Center= 4.7D-01, 1.2D-01, -3.2D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.605526 6 N s 155 -6.387904 6 N s
101 -4.820504 4 C s 68 -3.993181 3 N s
72 -3.404053 3 N s 160 -3.321754 6 N px
11 -3.264823 1 C px 73 -3.251954 3 N px
188 2.835704 7 N s 98 -2.291036 4 C px
Vector 86 Occ=0.000000D+00 E= 8.219964D-01
MO Center= 6.1D-01, 1.7D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.464612 4 C s 188 10.273920 7 N s
159 -9.057237 6 N s 10 7.400460 1 C s
68 -6.522603 3 N s 43 -6.083789 2 O s
161 5.325209 6 N py 160 4.822054 6 N px
226 -4.751360 10 H s 156 3.614437 6 N px
Vector 87 Occ=0.000000D+00 E= 8.315032D-01
MO Center= 2.1D-01, -1.4D-01, 2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.261452 3 N s 72 -2.044051 3 N s
97 -1.881543 4 C s 159 1.652861 6 N s
10 -1.566027 1 C s 160 -1.444646 6 N px
226 1.250596 10 H s 162 -1.240926 6 N pz
187 -1.148423 7 N pz 161 -1.112710 6 N py
Vector 88 Occ=0.000000D+00 E= 8.369488D-01
MO Center= -2.8D-01, 4.9D-03, -1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.181486 3 N s 72 -10.670978 3 N s
188 7.543655 7 N s 184 -7.485493 7 N s
73 -5.222493 3 N px 155 -4.862289 6 N s
160 -4.276047 6 N px 64 -3.475204 3 N s
226 3.375889 10 H s 99 -3.096605 4 C py
Vector 89 Occ=0.000000D+00 E= 8.455087D-01
MO Center= 7.3D-01, -4.7D-01, 1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.035083 6 N s 188 -18.061328 7 N s
14 10.310430 1 C s 10 10.029339 1 C s
101 -8.837317 4 C s 160 -5.955818 6 N px
155 -5.649853 6 N s 73 -4.137184 3 N px
216 -3.271827 9 H s 161 -3.126645 6 N py
Vector 90 Occ=0.000000D+00 E= 8.577579D-01
MO Center= 4.6D-01, -1.9D-01, 3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.111882 7 N s 159 9.907860 6 N s
101 -6.105379 4 C s 14 5.134007 1 C s
68 4.296244 3 N s 97 -4.188731 4 C s
184 3.219093 7 N s 155 -3.194433 6 N s
161 -2.560994 6 N py 190 -2.296221 7 N py
Vector 91 Occ=0.000000D+00 E= 8.620215D-01
MO Center= -3.2D-01, -4.6D-01, 1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.768918 7 N s 10 7.277351 1 C s
68 -7.196612 3 N s 101 7.170208 4 C s
184 -6.735850 7 N s 14 -6.123554 1 C s
159 -5.541086 6 N s 73 -5.226867 3 N px
12 4.469558 1 C py 16 -4.134616 1 C py
Vector 92 Occ=0.000000D+00 E= 8.695565D-01
MO Center= -3.0D-01, -9.4D-01, 7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.106751 1 C dxz 213 -0.734014 8 H pz
73 -0.674560 3 N px 71 -0.654682 3 N pz
160 -0.621356 6 N px 191 0.613557 7 N pz
162 -0.604832 6 N pz 226 0.570632 10 H s
17 -0.542958 1 C pz 11 -0.530727 1 C px
Vector 93 Occ=0.000000D+00 E= 9.228443D-01
MO Center= 1.7D-01, -4.4D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.257706 6 N s 159 -10.586844 6 N s
101 9.083458 4 C s 16 -7.571368 1 C py
14 -7.453884 1 C s 43 -7.367815 2 O s
188 6.129078 7 N s 97 -5.889880 4 C s
184 -5.538037 7 N s 72 5.012351 3 N s
Vector 94 Occ=0.000000D+00 E= 9.500160D-01
MO Center= -3.3D-01, -1.2D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.669595 7 N s 10 -9.187088 1 C s
11 -6.687987 1 C px 155 -6.269145 6 N s
68 6.175756 3 N s 12 -5.554828 1 C py
43 -5.330757 2 O s 188 -4.302307 7 N s
185 -4.164861 7 N px 97 -3.971074 4 C s
Vector 95 Occ=0.000000D+00 E= 9.559856D-01
MO Center= 2.3D-01, -2.1D-01, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.708393 7 N s 188 -3.614429 7 N s
159 2.835121 6 N s 155 -2.519668 6 N s
43 -2.278327 2 O s 11 -2.117528 1 C px
12 -1.869747 1 C py 130 1.862192 5 O s
97 -1.789905 4 C s 161 -1.628757 6 N py
Vector 96 Occ=0.000000D+00 E= 9.703856D-01
MO Center= 6.7D-01, -1.4D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.899942 6 N s 188 -17.838514 7 N s
155 -10.590820 6 N s 10 7.984389 1 C s
99 -7.668675 4 C py 14 7.333469 1 C s
101 -6.852582 4 C s 190 -6.688745 7 N py
130 6.420887 5 O s 68 -6.037822 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008363D+00
MO Center= -3.4D-01, -7.5D-01, 7.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.387748 7 N s 10 7.056758 1 C s
69 -5.579119 3 N px 97 5.198543 4 C s
68 -4.287585 3 N s 99 -4.028128 4 C py
39 -3.401720 2 O s 159 -3.278941 6 N s
155 -3.178219 6 N s 11 3.103265 1 C px
Vector 98 Occ=0.000000D+00 E= 1.031104D+00
MO Center= -4.4D-02, 1.9D-01, 1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.321975 1 C dyz 71 -1.197400 3 N pz
158 -1.062148 6 N pz 156 0.925911 6 N px
68 -0.792581 3 N s 115 0.773836 4 C dyz
10 0.745030 1 C s 100 0.652813 4 C pz
13 0.603997 1 C pz 187 0.582259 7 N pz
Vector 99 Occ=0.000000D+00 E= 1.064496D+00
MO Center= 1.6D-02, 9.2D-02, 2.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.695568 2 O s 101 -5.320434 4 C s
97 -4.633730 4 C s 126 -4.451853 5 O s
39 -4.348835 2 O s 99 4.320764 4 C py
16 3.510713 1 C py 155 3.146107 6 N s
93 3.063563 4 C s 14 3.013286 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071850D+00
MO Center= -9.2D-02, 5.3D-01, -5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.992363 5 O s 99 5.858415 4 C py
43 -5.277318 2 O s 126 -3.327958 5 O s
188 3.152279 7 N s 128 3.072720 5 O py
160 -2.765893 6 N px 68 2.655531 3 N s
12 -2.517930 1 C py 226 2.417129 10 H s
Vector 101 Occ=0.000000D+00 E= 1.091583D+00
MO Center= -4.3D-01, -2.3D-02, -9.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.379272 7 N s 188 4.153110 7 N s
159 -3.573526 6 N s 11 -3.296728 1 C px
97 3.133841 4 C s 156 2.853174 6 N px
68 -2.823726 3 N s 101 2.774512 4 C s
185 -2.236815 7 N px 99 -2.208019 4 C py
Vector 102 Occ=0.000000D+00 E= 1.099978D+00
MO Center= -6.5D-01, -6.1D-01, -6.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.586650 7 N s 101 7.198276 4 C s
159 -6.973795 6 N s 184 6.877133 7 N s
14 -5.296330 1 C s 43 -5.293016 2 O s
16 -4.879841 1 C py 11 -4.767531 1 C px
68 -4.192439 3 N s 97 3.878719 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113515D+00
MO Center= -4.8D-01, -4.4D-01, -1.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.027405 7 N s 10 -6.975292 1 C s
101 -5.212729 4 C s 97 4.669519 4 C s
69 4.511775 3 N px 14 4.342345 1 C s
16 3.797244 1 C py 188 -2.948803 7 N s
185 -2.766764 7 N px 103 2.700506 4 C py
Vector 104 Occ=0.000000D+00 E= 1.152454D+00
MO Center= -7.5D-01, -1.3D+00, 8.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.865301 2 O pz 71 1.365249 3 N pz
17 1.243442 1 C pz 46 -1.168307 2 O pz
115 0.970752 4 C dyz 188 0.909946 7 N s
100 -0.818629 4 C pz 159 -0.782154 6 N s
26 0.776404 1 C dxz 101 0.728102 4 C s
Vector 105 Occ=0.000000D+00 E= 1.181870D+00
MO Center= -4.8D-01, 7.1D-01, -8.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.263933 2 O s 184 -6.582386 7 N s
11 4.700332 1 C px 126 4.211786 5 O s
130 -3.688859 5 O s 12 3.299536 1 C py
155 2.297433 6 N s 14 2.221168 1 C s
72 2.200502 3 N s 226 -2.055243 10 H s
Vector 106 Occ=0.000000D+00 E= 1.200993D+00
MO Center= -3.6D-01, -1.3D-01, -6.4D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.341455 4 C s 68 -12.945825 3 N s
155 -8.820857 6 N s 184 8.061832 7 N s
11 -6.538168 1 C px 72 -5.590305 3 N s
99 -5.596686 4 C py 69 -4.961073 3 N px
156 4.347658 6 N px 12 3.391224 1 C py
Vector 107 Occ=0.000000D+00 E= 1.216753D+00
MO Center= -1.1D-01, 1.1D+00, 3.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.792253 1 C s 184 -2.528473 7 N s
157 -2.429424 6 N py 97 1.846702 4 C s
68 -1.773857 3 N s 12 1.610776 1 C py
6 -1.552219 1 C s 74 1.442178 3 N py
29 -1.352081 1 C dzz 129 1.342809 5 O pz
Vector 108 Occ=0.000000D+00 E= 1.224693D+00
MO Center= -1.2D-01, 9.6D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.531715 1 C s 68 -2.901559 3 N s
188 -2.167409 7 N s 157 -2.112353 6 N py
6 -1.900515 1 C s 97 1.894107 4 C s
29 -1.866607 1 C dzz 74 1.770429 3 N py
12 1.720984 1 C py 14 1.710157 1 C s
Vector 109 Occ=0.000000D+00 E= 1.247376D+00
MO Center= 1.1D-01, 1.3D+00, -5.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.138869 7 N s 184 -2.712204 7 N s
157 -2.648467 6 N py 14 -2.600442 1 C s
101 2.491935 4 C s 68 2.355939 3 N s
126 -2.277766 5 O s 10 -2.058487 1 C s
97 1.991872 4 C s 99 1.856031 4 C py
Vector 110 Occ=0.000000D+00 E= 1.258631D+00
MO Center= 7.8D-03, 8.1D-01, -7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.161721 4 C s 101 2.684913 4 C s
10 2.545984 1 C s 72 -2.412527 3 N s
126 -2.147025 5 O s 157 -2.036527 6 N py
188 2.010262 7 N s 127 -1.705567 5 O px
39 1.632802 2 O s 155 -1.603457 6 N s
Vector 111 Occ=0.000000D+00 E= 1.306680D+00
MO Center= -5.7D-01, -1.0D-01, -3.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.749227 2 O s 126 -9.469995 5 O s
159 -8.902017 6 N s 12 7.958499 1 C py
97 7.809667 4 C s 188 7.414477 7 N s
184 -6.728062 7 N s 10 -5.941922 1 C s
11 5.947326 1 C px 155 5.389684 6 N s
Vector 112 Occ=0.000000D+00 E= 1.332339D+00
MO Center= -5.5D-02, -1.0D-01, 5.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.681274 1 C s 97 -12.504864 4 C s
12 9.002735 1 C py 159 8.655398 6 N s
188 -7.781809 7 N s 39 6.693169 2 O s
68 -6.492913 3 N s 70 5.029473 3 N py
72 -4.713304 3 N s 157 4.426624 6 N py
Vector 113 Occ=0.000000D+00 E= 1.361216D+00
MO Center= 6.0D-02, 3.6D-02, 2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.039735 7 N s 157 4.852900 6 N py
10 3.751717 1 C s 12 -3.691883 1 C py
99 -3.689415 4 C py 126 3.504872 5 O s
98 -3.312696 4 C px 70 -3.097917 3 N py
43 -2.688557 2 O s 186 2.439712 7 N py
Vector 114 Occ=0.000000D+00 E= 1.374252D+00
MO Center= 3.2D-01, 6.6D-02, 9.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.766282 7 N s 157 5.116044 6 N py
98 -4.075393 4 C px 12 -3.944722 1 C py
159 3.432349 6 N s 126 2.723270 5 O s
70 -2.697956 3 N py 186 2.550314 7 N py
43 -2.432365 2 O s 97 -2.378642 4 C s
Vector 115 Occ=0.000000D+00 E= 1.417374D+00
MO Center= -2.1D-01, -1.5D+00, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.540589 1 C s 39 6.805772 2 O s
97 6.181952 4 C s 6 -4.926224 1 C s
11 4.179912 1 C px 184 -4.117085 7 N s
101 4.077709 4 C s 27 -3.936983 1 C dyy
24 -3.379429 1 C dxx 29 -3.152444 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.432911D+00
MO Center= -3.6D-01, -1.0D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.670761 1 C s 99 4.931909 4 C py
126 -4.489226 5 O s 68 2.543203 3 N s
130 -2.552193 5 O s 97 2.479760 4 C s
216 -2.266196 9 H s 43 -2.088473 2 O s
6 -1.820178 1 C s 70 1.705619 3 N py
Vector 117 Occ=0.000000D+00 E= 1.437816D+00
MO Center= 1.9D-02, 6.5D-01, -1.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.291586 4 C py 126 -8.569628 5 O s
10 7.803660 1 C s 97 7.185726 4 C s
155 6.697441 6 N s 130 -5.571814 5 O s
68 5.142538 3 N s 69 4.933977 3 N px
184 -4.324477 7 N s 216 3.313565 9 H s
Vector 118 Occ=0.000000D+00 E= 1.450329D+00
MO Center= -5.9D-01, 3.1D-01, -4.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.909208 1 C s 216 -4.949990 9 H s
99 4.744161 4 C py 68 4.360010 3 N s
126 -3.716889 5 O s 72 3.650530 3 N s
73 -3.501201 3 N px 226 3.487017 10 H s
98 2.640342 4 C px 159 -2.581648 6 N s
Vector 119 Occ=0.000000D+00 E= 1.508392D+00
MO Center= -2.5D-01, 3.4D-01, -2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.163441 5 O s 184 8.362321 7 N s
155 -8.037399 6 N s 99 -7.768569 4 C py
159 -6.264594 6 N s 98 3.311824 4 C px
157 3.213917 6 N py 12 -3.180705 1 C py
11 -2.782871 1 C px 128 -2.700343 5 O py
Vector 120 Occ=0.000000D+00 E= 1.527582D+00
MO Center= 5.0D-02, -1.1D-01, 6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.368248 4 C s 156 -4.593944 6 N px
101 4.152175 4 C s 10 3.956179 1 C s
93 -3.968658 4 C s 98 -3.679960 4 C px
72 -3.636813 3 N s 114 -3.211439 4 C dyy
111 -3.189471 4 C dxx 130 -3.024331 5 O s
Vector 121 Occ=0.000000D+00 E= 1.559905D+00
MO Center= -1.3D-01, 5.4D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.821661 6 N s 126 6.464393 5 O s
101 5.450423 4 C s 70 5.296273 3 N py
97 5.271655 4 C s 188 4.855562 7 N s
93 -4.563622 4 C s 11 -4.488124 1 C px
39 -4.110348 2 O s 111 -3.767722 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.572536D+00
MO Center= -3.9D-01, 3.0D-01, -5.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.620201 4 C s 159 -5.439162 6 N s
126 5.373914 5 O s 70 4.436126 3 N py
188 4.378007 7 N s 101 4.143176 4 C s
99 -3.702893 4 C py 14 -3.323512 1 C s
93 -3.313054 4 C s 155 -3.115347 6 N s
Vector 123 Occ=0.000000D+00 E= 1.581678D+00
MO Center= -1.2D-01, -4.5D-01, 5.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.124915 4 C s 68 -11.565374 3 N s
10 10.193118 1 C s 99 -9.600021 4 C py
72 -9.056638 3 N s 69 -7.613457 3 N px
155 -6.863592 6 N s 156 6.014933 6 N px
14 5.209650 1 C s 126 4.458545 5 O s
Vector 124 Occ=0.000000D+00 E= 1.586867D+00
MO Center= 1.6D-01, -1.7D-01, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.812902 1 C s 97 5.258299 4 C s
68 -4.433781 3 N s 72 -3.947343 3 N s
99 -2.581913 4 C py 69 -2.480103 3 N px
14 2.138072 1 C s 159 -1.670016 6 N s
24 -1.630160 1 C dxx 73 -1.576077 3 N px
Vector 125 Occ=0.000000D+00 E= 1.600268D+00
MO Center= 2.0D-01, 4.0D-01, -2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.555306 4 C s 99 -8.211048 4 C py
126 7.210408 5 O s 156 7.145024 6 N px
155 -6.967710 6 N s 188 6.380936 7 N s
159 -6.219973 6 N s 10 -5.339390 1 C s
160 5.099587 6 N px 225 -5.107292 10 H s
Vector 126 Occ=0.000000D+00 E= 1.646634D+00
MO Center= 8.2D-02, -9.7D-03, 5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.030261 3 N s 155 -6.347768 6 N s
184 -5.653611 7 N s 69 4.971051 3 N px
156 4.031839 6 N px 11 3.952430 1 C px
126 -3.370665 5 O s 101 -3.259864 4 C s
215 2.984144 9 H s 64 -2.909889 3 N s
Vector 127 Occ=0.000000D+00 E= 1.717676D+00
MO Center= 6.3D-01, 1.1D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.573990 7 N dyz 173 1.495823 6 N dyz
171 1.368022 6 N dxz 155 1.310817 6 N s
187 1.281977 7 N pz 99 1.085983 4 C py
158 -1.021790 6 N pz 184 -0.919399 7 N s
157 -0.858699 6 N py 200 -0.857655 7 N dxz
Vector 128 Occ=0.000000D+00 E= 1.747479D+00
MO Center= -1.4D-01, 1.4D+00, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.358208 3 N s 12 -6.489864 1 C py
69 5.669879 3 N px 10 -4.309461 1 C s
39 -4.228285 2 O s 184 4.021211 7 N s
72 3.644498 3 N s 156 -3.437224 6 N px
155 3.164541 6 N s 97 -3.031028 4 C s
Vector 129 Occ=0.000000D+00 E= 1.827558D+00
MO Center= 1.5D-01, 2.7D-01, 3.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.327173 3 N s 97 -7.916624 4 C s
10 -5.140847 1 C s 159 4.469644 6 N s
70 -3.238556 3 N py 184 3.011349 7 N s
98 -2.982960 4 C px 155 2.972545 6 N s
69 2.577850 3 N px 188 -2.590264 7 N s
Vector 130 Occ=0.000000D+00 E= 1.849905D+00
MO Center= -4.9D-01, -2.4D-01, -2.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.874681 4 C s 68 -1.407679 3 N s
155 -1.309700 6 N s 55 1.191874 2 O dxz
113 -1.170144 4 C dxz 142 1.056802 5 O dxz
159 -0.819395 6 N s 57 -0.748951 2 O dyz
71 -0.725712 3 N pz 99 -0.722664 4 C py
Vector 131 Occ=0.000000D+00 E= 1.885894D+00
MO Center= -2.9D-02, 5.1D-02, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.951499 7 N s 10 -9.813797 1 C s
68 6.998778 3 N s 14 -5.952037 1 C s
69 5.385756 3 N px 101 4.922872 4 C s
11 -4.789922 1 C px 12 -4.147169 1 C py
97 -4.089180 4 C s 72 4.026858 3 N s
Vector 132 Occ=0.000000D+00 E= 1.939679D+00
MO Center= 3.7D-01, -5.4D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.110864 7 N s 155 -9.014643 6 N s
186 6.222995 7 N py 157 5.445441 6 N py
10 -5.191438 1 C s 99 -4.337730 4 C py
97 4.056356 4 C s 180 -3.741063 7 N s
188 -3.649522 7 N s 12 -3.534729 1 C py
Vector 133 Occ=0.000000D+00 E= 1.959434D+00
MO Center= -1.0D-01, 1.3D-01, 2.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.120217 3 N s 155 5.031413 6 N s
87 -2.785192 3 N dzz 12 -2.652595 1 C py
72 -2.634268 3 N s 184 2.371599 7 N s
97 -2.355241 4 C s 215 -2.252527 9 H s
64 -2.175521 3 N s 24 -2.031182 1 C dxx
Vector 134 Occ=0.000000D+00 E= 2.012590D+00
MO Center= 2.3D-01, -5.8D-02, 6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.162281 7 N s 155 10.337726 6 N s
11 5.651123 1 C px 185 4.796775 7 N px
68 4.002671 3 N s 98 -3.104039 4 C px
156 -3.045573 6 N px 97 -2.394837 4 C s
10 2.318842 1 C s 188 -2.314557 7 N s
Vector 135 Occ=0.000000D+00 E= 2.021849D+00
MO Center= -1.7D-01, -9.0D-02, 2.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.687519 7 N s 113 1.651699 4 C dxz
155 -1.588020 6 N s 26 -1.523212 1 C dxz
86 1.420486 3 N dyz 68 1.274012 3 N s
159 1.263741 6 N s 173 -1.149105 6 N dyz
202 -1.107838 7 N dyz 28 1.090267 1 C dyz
Vector 136 Occ=0.000000D+00 E= 2.038965D+00
MO Center= 3.0D-01, 7.6D-02, 8.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.630184 6 N s 159 -13.207425 6 N s
188 7.744753 7 N s 68 -6.661110 3 N s
101 5.438469 4 C s 72 5.024210 3 N s
14 -4.192926 1 C s 225 -3.954543 10 H s
160 3.730275 6 N px 161 3.700459 6 N py
Vector 137 Occ=0.000000D+00 E= 2.050039D+00
MO Center= -4.4D-01, -9.5D-01, 4.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.137095 6 N s 159 -5.044274 6 N s
188 3.052568 7 N s 28 2.186208 1 C dyz
68 -2.048794 3 N s 160 1.970788 6 N px
101 1.824837 4 C s 57 1.652204 2 O dyz
73 1.636166 3 N px 161 1.612568 6 N py
Vector 138 Occ=0.000000D+00 E= 2.114840D+00
MO Center= 1.4D-01, -4.2D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.968057 3 N s 10 -4.811057 1 C s
99 3.669396 4 C py 157 -3.309710 6 N py
159 -3.041087 6 N s 186 -3.024747 7 N py
155 2.864448 6 N s 201 -2.692137 7 N dyy
184 2.616452 7 N s 185 -2.617688 7 N px
Vector 139 Occ=0.000000D+00 E= 2.144411D+00
MO Center= 2.3D-03, 6.4D-02, 3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.803786 9 H s 72 5.934517 3 N s
39 -5.354581 2 O s 159 5.140561 6 N s
188 -4.976023 7 N s 225 4.747028 10 H s
114 4.551705 4 C dyy 184 4.061263 7 N s
126 -3.897598 5 O s 82 -3.812500 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.174475D+00
MO Center= -2.2D-01, -4.6D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.658836 2 O s 184 5.247897 7 N s
205 -4.480510 8 H s 114 4.339558 4 C dyy
225 3.441503 10 H s 68 3.411662 3 N s
40 3.203093 2 O px 27 -3.045713 1 C dyy
25 -2.880389 1 C dxy 155 -2.725310 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209211D+00
MO Center= 2.2D-01, -7.9D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.959268 7 N s 188 -8.280596 7 N s
155 -6.434657 6 N s 159 4.318453 6 N s
25 3.910116 1 C dxy 68 -3.828330 3 N s
180 -3.702280 7 N s 14 3.546806 1 C s
203 -3.050000 7 N dzz 198 -2.960560 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.226721D+00
MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.731447 4 C dyz 144 2.037434 5 O dyz
129 -1.339509 5 O pz 184 -1.320332 7 N s
155 1.074957 6 N s 171 -0.936945 6 N dxz
114 0.775559 4 C dyy 26 0.743539 1 C dxz
68 0.745494 3 N s 188 0.729136 7 N s
Vector 143 Occ=0.000000D+00 E= 2.245128D+00
MO Center= 3.4D-01, -1.6D-01, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.649657 7 N s 184 -5.027523 7 N s
215 3.174551 9 H s 14 -3.076682 1 C s
130 -2.685161 5 O s 12 -2.612201 1 C py
43 -2.572801 2 O s 225 2.522687 10 H s
159 -2.328863 6 N s 99 2.292681 4 C py
Vector 144 Occ=0.000000D+00 E= 2.388361D+00
MO Center= 1.5D-01, 5.0D-01, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.373350 6 N s 155 -5.249511 6 N s
188 -5.249483 7 N s 39 -4.591147 2 O s
225 -4.451770 10 H s 72 -3.953709 3 N s
169 3.907263 6 N dxx 112 3.870462 4 C dxy
215 3.587938 9 H s 151 3.501617 6 N s
Vector 145 Occ=0.000000D+00 E= 2.400285D+00
MO Center= -4.7D-01, -1.0D+00, 5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.428777 8 H s 215 -4.384854 9 H s
155 -3.935592 6 N s 39 -3.656546 2 O s
159 3.598688 6 N s 68 -3.370963 3 N s
69 -3.225484 3 N px 82 3.052963 3 N dxx
188 -2.775329 7 N s 70 2.757058 3 N py
Vector 146 Occ=0.000000D+00 E= 2.547913D+00
MO Center= -2.4D-01, -9.8D-01, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.671685 2 O s 225 -4.055709 10 H s
12 3.962392 1 C py 41 3.352980 2 O py
156 2.815456 6 N px 157 2.639948 6 N py
11 2.512578 1 C px 6 -2.456094 1 C s
27 -2.417809 1 C dyy 40 2.386411 2 O px
Vector 147 Occ=0.000000D+00 E= 2.597303D+00
MO Center= -4.2D-01, -1.2D+00, 8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.142740 2 O s 25 -4.167846 1 C dxy
12 3.100862 1 C py 14 2.190432 1 C s
205 -2.182264 8 H s 184 2.168833 7 N s
41 2.066112 2 O py 24 -1.967833 1 C dxx
68 -1.790790 3 N s 6 -1.700351 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668463D+00
MO Center= 4.2D-02, 1.3D+00, -8.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.098546 4 C dxy 159 -3.765068 6 N s
188 2.993393 7 N s 25 2.941161 1 C dxy
126 2.724744 5 O s 14 -2.312035 1 C s
101 2.274153 4 C s 155 2.221011 6 N s
39 -2.127438 2 O s 172 -1.868969 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714610D+00
MO Center= -2.5D-01, 1.9D+00, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.019737 5 O s 99 -7.391284 4 C py
128 -6.205572 5 O py 39 -6.078221 2 O s
184 5.056708 7 N s 93 -4.628047 4 C s
12 -4.566471 1 C py 155 -4.468127 6 N s
114 -4.116184 4 C dyy 97 -3.415976 4 C s
Vector 150 Occ=0.000000D+00 E= 2.808329D+00
MO Center= -6.3D-01, -1.9D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.578105 4 C s 68 -4.492377 3 N s
14 -4.378251 1 C s 16 -4.212720 1 C py
39 3.509463 2 O s 43 -3.441655 2 O s
10 2.935640 1 C s 188 2.909895 7 N s
72 2.438800 3 N s 159 -2.393955 6 N s
Vector 151 Occ=0.000000D+00 E= 2.885318D+00
MO Center= -2.4D-01, -5.5D-01, 5.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.674341 1 C pz 5 -1.183043 1 C pz
96 0.780978 4 C pz 160 -0.709689 6 N px
13 -0.586839 1 C pz 226 0.587882 10 H s
68 0.569604 3 N s 92 -0.558115 4 C pz
84 -0.510981 3 N dxz 200 0.484431 7 N dxz
Vector 152 Occ=0.000000D+00 E= 2.909694D+00
MO Center= -1.9D-01, 7.4D-01, -6.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.696122 4 C pz 92 -1.151895 4 C pz
9 -0.818337 1 C pz 100 -0.758558 4 C pz
144 0.600246 5 O dyz 5 0.555620 1 C pz
115 0.478690 4 C dyz 160 -0.479145 6 N px
13 0.405570 1 C pz 129 -0.402701 5 O pz
Vector 153 Occ=0.000000D+00 E= 3.086141D+00
MO Center= 4.3D-02, 5.3D-01, -4.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.293812 7 N s 69 4.973000 3 N px
215 4.872921 9 H s 225 -4.709344 10 H s
156 4.052804 6 N px 159 -4.008606 6 N s
188 2.583915 7 N s 11 -2.546987 1 C px
72 2.336391 3 N s 14 -2.175007 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197282D+00
MO Center= -5.7D-01, 6.0D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.431756 5 O s 39 5.301148 2 O s
43 -3.249268 2 O s 99 -2.200166 4 C py
143 -2.187386 5 O dyy 140 -2.056300 5 O dxx
145 -2.045156 5 O dzz 130 -1.864262 5 O s
184 -1.764135 7 N s 155 -1.753904 6 N s
Vector 155 Occ=0.000000D+00 E= 3.231873D+00
MO Center= -6.3D-01, -1.9D-01, -4.4D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.395603 5 O s 39 -7.190061 2 O s
12 -3.281566 1 C py 184 2.855476 7 N s
99 -2.589011 4 C py 159 2.340100 6 N s
188 -2.108833 7 N s 155 -2.055200 6 N s
53 2.027716 2 O dxx 69 1.908279 3 N px
Vector 156 Occ=0.000000D+00 E= 3.248770D+00
MO Center= -1.9D-01, -2.6D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.862805 5 O s 20 1.527192 1 C dxz
39 -1.285613 2 O s 99 -1.262751 4 C py
69 -1.191720 3 N px 72 -1.102698 3 N s
26 -1.024226 1 C dxz 155 -0.988206 6 N s
14 0.871960 1 C s 215 -0.844691 9 H s
Vector 157 Occ=0.000000D+00 E= 3.275087D+00
MO Center= -2.8D-01, 8.2D-02, -2.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.630458 3 N px 39 2.566478 2 O s
72 2.386131 3 N s 99 2.334978 4 C py
126 -2.317004 5 O s 184 -2.280300 7 N s
155 2.117894 6 N s 114 -1.861439 4 C dyy
215 1.842672 9 H s 68 1.668123 3 N s
Vector 158 Occ=0.000000D+00 E= 3.287572D+00
MO Center= -1.1D-01, 4.9D-01, -3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.879938 7 N s 99 -4.265814 4 C py
126 4.218330 5 O s 39 -3.731156 2 O s
155 -3.716783 6 N s 72 -3.684782 3 N s
68 -3.274235 3 N s 69 -3.080116 3 N px
156 2.933548 6 N px 157 2.674687 6 N py
Vector 159 Occ=0.000000D+00 E= 3.328383D+00
MO Center= -1.9D-01, 4.7D-01, -4.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.856849 7 N s 155 -1.727980 6 N s
99 -1.708441 4 C py 39 -1.588990 2 O s
126 1.555401 5 O s 107 1.347366 4 C dxz
157 1.342104 6 N py 68 -1.192961 3 N s
72 -1.171962 3 N s 113 -1.172982 4 C dxz
Vector 160 Occ=0.000000D+00 E= 3.401121D+00
MO Center= -2.9D-01, 4.2D-01, -4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.279624 4 C s 68 -3.936888 3 N s
155 -3.435812 6 N s 99 -3.352780 4 C py
184 3.230735 7 N s 10 -2.466127 1 C s
11 -2.103714 1 C px 130 1.597129 5 O s
95 1.490803 4 C py 159 -1.486361 6 N s
Vector 161 Occ=0.000000D+00 E= 3.440541D+00
MO Center= -1.6D-01, 4.5D-01, -3.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.434782 4 C dyz 10 1.363672 1 C s
115 1.146235 4 C dyz 184 -1.111883 7 N s
28 0.980892 1 C dyz 22 -0.959533 1 C dyz
97 0.948842 4 C s 26 0.818340 1 C dxz
126 -0.781481 5 O s 20 -0.625334 1 C dxz
Vector 162 Occ=0.000000D+00 E= 3.448292D+00
MO Center= -1.3D-01, -3.8D-02, 1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.294010 7 N s 10 3.945976 1 C s
126 -3.552020 5 O s 155 2.955718 6 N s
159 -1.964769 6 N s 39 1.936625 2 O s
11 1.852951 1 C px 99 1.745044 4 C py
12 1.662178 1 C py 101 1.617121 4 C s
Vector 163 Occ=0.000000D+00 E= 3.465086D+00
MO Center= -2.7D-01, 2.3D-01, -2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.578071 6 N s 97 -3.239390 4 C s
156 -2.487416 6 N px 10 -2.087825 1 C s
112 1.714985 4 C dxy 98 -1.689319 4 C px
225 1.677471 10 H s 39 -1.595741 2 O s
25 1.480411 1 C dxy 99 1.370219 4 C py
Vector 164 Occ=0.000000D+00 E= 3.531709D+00
MO Center= -2.2D-01, 4.8D-01, -4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.875881 3 N s 97 -2.744493 4 C s
112 -2.523510 4 C dxy 69 2.436410 3 N px
94 2.143960 4 C px 98 2.063928 4 C px
99 2.069726 4 C py 70 1.732780 3 N py
27 -1.596935 1 C dyy 72 1.451399 3 N s
Vector 165 Occ=0.000000D+00 E= 3.574260D+00
MO Center= 7.3D-03, 1.4D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.036815 3 N s 155 3.895011 6 N s
69 3.368660 3 N px 10 -3.136553 1 C s
215 2.890424 9 H s 68 2.832447 3 N s
126 -2.680636 5 O s 99 2.363975 4 C py
112 -2.121955 4 C dxy 184 -2.008219 7 N s
Vector 166 Occ=0.000000D+00 E= 3.620299D+00
MO Center= -1.7D-01, -3.2D-01, 4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.229037 1 C s 97 -3.389371 4 C s
70 2.866105 3 N py 99 2.254172 4 C py
215 2.143554 9 H s 69 1.760740 3 N px
184 1.686757 7 N s 7 -1.557740 1 C px
72 1.466068 3 N s 29 -1.388660 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.662756D+00
MO Center= 2.1D-01, 5.9D-02, 6.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.405751 2 O s 184 -3.977942 7 N s
159 3.424371 6 N s 126 -2.921854 5 O s
188 -2.920078 7 N s 25 -2.842715 1 C dxy
10 2.719688 1 C s 155 2.699030 6 N s
12 2.675133 1 C py 185 1.892026 7 N px
Vector 168 Occ=0.000000D+00 E= 3.677815D+00
MO Center= -7.3D-02, -6.8D-02, 2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.896818 1 C s 184 -4.746013 7 N s
159 3.866270 6 N s 39 3.630546 2 O s
188 -3.552648 7 N s 126 -3.267847 5 O s
155 2.984610 6 N s 12 2.827146 1 C py
25 -2.332234 1 C dxy 185 2.047400 7 N px
Vector 169 Occ=0.000000D+00 E= 3.704492D+00
MO Center= -2.4D-01, -1.7D-02, -1.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.382911 2 O s 10 -2.923219 1 C s
8 2.056267 1 C py 126 1.881915 5 O s
25 -1.851819 1 C dxy 97 -1.790850 4 C s
215 1.662459 9 H s 68 -1.603682 3 N s
95 -1.543226 4 C py 85 -1.391794 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.756576D+00
MO Center= -2.8D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.207983 8 H pz 213 -0.708967 8 H pz
26 0.600960 1 C dxz 184 -0.332812 7 N s
17 -0.316664 1 C pz 46 0.315158 2 O pz
191 0.309305 7 N pz 57 0.301628 2 O dyz
28 -0.292478 1 C dyz 69 -0.269410 3 N px
Vector 171 Occ=0.000000D+00 E= 3.787403D+00
MO Center= -4.1D-01, 3.9D-01, -5.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.992219 7 N s 159 -0.883196 6 N s
115 0.824668 4 C dyz 220 0.810384 9 H pz
39 -0.758878 2 O s 155 -0.753015 6 N s
67 0.638334 3 N pz 154 0.627352 6 N pz
188 0.583536 7 N s 25 0.575828 1 C dxy
Vector 172 Occ=0.000000D+00 E= 3.832949D+00
MO Center= -1.2D-01, -1.6D-02, 9.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.100478 3 N s 97 -5.385578 4 C s
99 5.179134 4 C py 155 4.672061 6 N s
69 4.563018 3 N px 126 -4.457824 5 O s
10 -4.129376 1 C s 72 3.689286 3 N s
156 -2.811562 6 N px 12 -2.505143 1 C py
Vector 173 Occ=0.000000D+00 E= 3.928987D+00
MO Center= 3.4D-01, 3.7D-01, 3.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.587228 7 N s 97 2.850402 4 C s
39 -2.749392 2 O s 10 -2.186843 1 C s
12 -2.175483 1 C py 188 2.018010 7 N s
111 -1.847621 4 C dxx 226 -1.709902 10 H s
93 -1.665602 4 C s 112 -1.650036 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.958497D+00
MO Center= 1.0D+00, -9.8D-02, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.877153 4 C s 99 -1.373673 4 C py
155 -1.221043 6 N s 126 1.089165 5 O s
183 -1.081851 7 N pz 184 1.074239 7 N s
156 1.024556 6 N px 157 0.900993 6 N py
179 0.859023 7 N pz 225 -0.819350 10 H s
Vector 175 Occ=0.000000D+00 E= 4.037198D+00
MO Center= -3.4D-01, -1.7D+00, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.640747 3 N s 184 -3.195474 7 N s
155 2.966730 6 N s 99 2.306330 4 C py
11 2.054936 1 C px 12 -1.995871 1 C py
70 -1.954439 3 N py 188 -1.840592 7 N s
69 1.815863 3 N px 97 -1.644124 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052252D+00
MO Center= -8.7D-01, 1.4D-01, -7.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.407018 3 N pz 68 1.383568 3 N s
67 -1.184678 3 N pz 63 0.928938 3 N pz
39 -0.759743 2 O s 12 -0.745127 1 C py
73 0.684106 3 N px 97 -0.679166 4 C s
99 0.680375 4 C py 216 0.675007 9 H s
Vector 177 Occ=0.000000D+00 E= 4.065472D+00
MO Center= -4.6D-03, -1.6D-01, 4.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.757601 1 C dxy 39 -1.876290 2 O s
226 -1.704348 10 H s 216 1.491073 9 H s
10 1.374297 1 C s 156 1.336394 6 N px
160 1.211446 6 N px 73 1.200643 3 N px
14 1.146542 1 C s 155 -0.996781 6 N s
Vector 178 Occ=0.000000D+00 E= 4.100196D+00
MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.279411 3 N s 158 -1.230704 6 N pz
155 1.185915 6 N s 12 -1.093286 1 C py
154 1.096446 6 N pz 156 -1.064819 6 N px
98 -1.022831 4 C px 39 -0.943663 2 O s
97 -0.932788 4 C s 99 0.880700 4 C py
Vector 179 Occ=0.000000D+00 E= 4.124575D+00
MO Center= 3.4D-01, 1.6D-01, 4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.241163 7 N s 157 2.859516 6 N py
39 -2.373544 2 O s 98 -2.105290 4 C px
12 -2.039635 1 C py 70 -1.697788 3 N py
25 1.564669 1 C dxy 186 1.508044 7 N py
82 -1.209499 3 N dxx 188 1.213236 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174674D+00
MO Center= -4.6D-01, -9.8D-01, 6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.787762 4 C py 68 3.751401 3 N s
184 -3.517256 7 N s 155 3.333682 6 N s
159 3.267402 6 N s 126 -3.085267 5 O s
97 -2.870381 4 C s 188 -2.596059 7 N s
72 1.997999 3 N s 11 1.888113 1 C px
Vector 181 Occ=0.000000D+00 E= 4.219896D+00
MO Center= 4.5D-01, 1.7D-01, 7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.902777 6 N s 68 3.362022 3 N s
184 2.270071 7 N s 93 -2.086784 4 C s
69 2.022693 3 N px 114 -1.998947 4 C dyy
156 -1.982371 6 N px 111 -1.941798 4 C dxx
101 1.868070 4 C s 159 -1.839419 6 N s
Vector 182 Occ=0.000000D+00 E= 4.318413D+00
MO Center= -1.2D-01, -5.1D-01, 7.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.924867 3 N s 97 -3.317464 4 C s
69 2.698258 3 N px 70 -2.675675 3 N py
11 2.595691 1 C px 39 2.415302 2 O s
155 2.178151 6 N s 10 -2.137021 1 C s
72 2.024871 3 N s 98 -1.905409 4 C px
Vector 183 Occ=0.000000D+00 E= 4.327807D+00
MO Center= -3.1D-01, 2.7D-01, -3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.965477 4 C s 68 -4.272068 3 N s
69 -3.232011 3 N px 156 3.190257 6 N px
114 3.173480 4 C dyy 99 -2.831611 4 C py
155 -2.827263 6 N s 184 -2.106118 7 N s
11 1.741568 1 C px 39 1.492705 2 O s
Vector 184 Occ=0.000000D+00 E= 4.867740D+00
MO Center= 5.3D-02, -9.5D-03, 4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.345925 3 N dyz 167 0.922273 6 N dyz
86 -0.910844 3 N dyz 196 0.825765 7 N dyz
173 -0.781107 6 N dyz 202 -0.708670 7 N dyz
194 0.692271 7 N dxz 200 -0.476277 7 N dxz
13 -0.203733 1 C pz 129 -0.201733 5 O pz
Vector 185 Occ=0.000000D+00 E= 4.902429D+00
MO Center= 1.0D+00, 1.0D-01, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.187175 6 N dxz 194 1.044634 7 N dxz
167 -0.967418 6 N dyz 171 -0.877361 6 N dxz
200 -0.721659 7 N dxz 173 0.650836 6 N dyz
184 -0.582701 7 N s 196 0.536937 7 N dyz
26 -0.467136 1 C dxz 155 -0.468249 6 N s
Vector 186 Occ=0.000000D+00 E= 4.914072D+00
MO Center= 6.3D-01, -5.8D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.754343 7 N s 6 -3.239383 1 C s
24 -2.627401 1 C dxx 27 -2.119533 1 C dyy
185 -2.036294 7 N px 181 -1.948179 7 N px
68 -1.779548 3 N s 7 -1.733341 1 C px
198 1.712057 7 N dxx 10 1.520162 1 C s
Vector 187 Occ=0.000000D+00 E= 4.950425D+00
MO Center= 6.7D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.621169 7 N dyz 202 -1.234293 7 N dyz
194 -0.785982 7 N dxz 80 -0.631034 3 N dyz
86 0.577230 3 N dyz 200 0.564543 7 N dxz
28 0.545068 1 C dyz 187 -0.462661 7 N pz
158 0.442789 6 N pz 78 -0.385315 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.979312D+00
MO Center= 3.0D-02, 9.1D-02, 2.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.304590 1 C s 97 -3.245255 4 C s
155 2.638124 6 N s 184 -2.509504 7 N s
93 1.625329 4 C s 66 -1.399545 3 N py
95 -1.308823 4 C py 39 -1.221668 2 O s
83 -1.210414 3 N dxy 186 -1.191998 7 N py
Vector 189 Occ=0.000000D+00 E= 4.995530D+00
MO Center= 3.1D-01, 3.1D-01, 5.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.311630 1 C s 167 1.281117 6 N dyz
173 -1.047297 6 N dyz 80 -1.000919 3 N dyz
86 0.841594 3 N dyz 97 -0.783914 4 C s
165 0.647643 6 N dxz 26 -0.613133 1 C dxz
171 -0.590624 6 N dxz 115 0.575127 4 C dyz
Vector 190 Occ=0.000000D+00 E= 5.024452D+00
MO Center= -8.1D-01, -3.5D-02, -7.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.621791 3 N dxz 84 -1.465036 3 N dxz
28 0.621965 1 C dyz 80 -0.597500 3 N dyz
115 -0.562161 4 C dyz 86 0.535219 3 N dyz
68 -0.522596 3 N s 10 0.505567 1 C s
38 -0.505594 2 O pz 42 0.459859 2 O pz
Vector 191 Occ=0.000000D+00 E= 5.071996D+00
MO Center= 6.5D-01, 2.3D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.368210 6 N dxz 171 -1.293230 6 N dxz
194 -1.065029 7 N dxz 200 1.062803 7 N dxz
26 0.724989 1 C dxz 10 0.666766 1 C s
68 -0.606946 3 N s 80 0.548119 3 N dyz
78 0.522975 3 N dxz 86 -0.514597 3 N dyz
Vector 192 Occ=0.000000D+00 E= 5.091499D+00
MO Center= 1.7D-01, 3.5D-01, 2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.253798 3 N s 184 3.896961 7 N s
97 -2.624185 4 C s 10 -2.424127 1 C s
188 -2.432575 7 N s 157 2.292594 6 N py
159 2.227855 6 N s 186 1.895696 7 N py
126 1.533043 5 O s 155 -1.426120 6 N s
Vector 193 Occ=0.000000D+00 E= 5.109847D+00
MO Center= -8.3D-01, -1.7D+00, 7.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.382731 2 O pz 34 -1.121406 2 O pz
42 -0.882207 2 O pz 84 -0.768463 3 N dxz
78 0.754417 3 N dxz 155 -0.557133 6 N s
10 0.493979 1 C s 46 0.424578 2 O pz
17 -0.400278 1 C pz 188 -0.362310 7 N s
Vector 194 Occ=0.000000D+00 E= 5.120485D+00
MO Center= -8.0D-02, 4.1D-01, -2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.779529 1 C s 184 -2.728900 7 N s
155 -2.010222 6 N s 215 1.629885 9 H s
65 1.206034 3 N px 25 1.186144 1 C dxy
82 -1.052656 3 N dxx 97 0.936794 4 C s
185 0.934460 7 N px 98 0.840419 4 C px
Vector 195 Occ=0.000000D+00 E= 5.154317D+00
MO Center= 6.7D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.527555 3 N s 170 2.195161 6 N dxy
155 -2.044309 6 N s 157 -2.015778 6 N py
126 -1.789065 5 O s 101 -1.729789 4 C s
14 1.668477 1 C s 98 1.583403 4 C px
39 1.513874 2 O s 93 1.375902 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206074D+00
MO Center= -2.8D-01, 2.2D+00, -2.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.483282 5 O pz 121 -1.199296 5 O pz
129 -0.885481 5 O pz 133 0.508742 5 O pz
104 -0.476966 4 C pz 171 0.457662 6 N dxz
84 -0.374422 3 N dxz 165 -0.372873 6 N dxz
184 -0.354336 7 N s 78 0.311137 3 N dxz
Vector 197 Occ=0.000000D+00 E= 5.228951D+00
MO Center= 1.8D-01, 2.1D-02, 5.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.729167 7 N s 68 2.276057 3 N s
12 -1.953776 1 C py 126 1.959515 5 O s
170 -1.900291 6 N dxy 185 -1.844784 7 N px
83 -1.540169 3 N dxy 199 -1.531434 7 N dxy
6 -1.422273 1 C s 11 -1.425901 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277976D+00
MO Center= 6.9D-01, -1.9D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.908234 6 N s 184 -5.753727 7 N s
186 -2.409183 7 N py 39 1.954825 2 O s
12 1.926644 1 C py 159 -1.813639 6 N s
11 1.679961 1 C px 199 1.579856 7 N dxy
193 -1.315263 7 N dxy 97 -1.188655 4 C s
Vector 199 Occ=0.000000D+00 E= 5.298279D+00
MO Center= -5.1D-01, -3.4D-02, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.675183 6 N s 188 -3.463923 7 N s
101 -3.319714 4 C s 68 -3.097795 3 N s
83 -3.007038 3 N dxy 155 -3.019339 6 N s
14 2.863757 1 C s 99 -2.159330 4 C py
93 1.982957 4 C s 186 1.653976 7 N py
Vector 200 Occ=0.000000D+00 E= 5.328920D+00
MO Center= 6.0D-01, 2.1D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.306702 6 N s 184 -2.121405 7 N s
99 1.925045 4 C py 126 -1.446209 5 O s
156 -1.266652 6 N px 130 -1.051556 5 O s
170 -0.985553 6 N dxy 186 -0.968362 7 N py
112 0.953775 4 C dxy 98 -0.945999 4 C px
Vector 201 Occ=0.000000D+00 E= 5.396453D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.145662 1 C s 188 -2.139618 7 N s
159 1.640586 6 N s 14 1.365436 1 C s
216 -1.307237 9 H s 73 -1.222031 3 N px
6 -1.124795 1 C s 24 -1.105311 1 C dxx
85 1.103367 3 N dyy 160 -1.094123 6 N px
Vector 202 Occ=0.000000D+00 E= 5.594294D+00
MO Center= 7.9D-01, -3.7D-01, 1.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.546161 7 N s 155 -3.782232 6 N s
159 2.981764 6 N s 25 2.661469 1 C dxy
188 -2.666778 7 N s 180 -1.900262 7 N s
97 -1.768001 4 C s 101 -1.712254 4 C s
225 1.692050 10 H s 203 -1.463902 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.759402D+00
MO Center= -4.6D-02, 2.2D-01, 4.6D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.677582 7 N s 159 -2.437368 6 N s
72 2.321189 3 N s 215 2.295698 9 H s
112 -2.243963 4 C dxy 65 1.745490 3 N px
225 -1.639747 10 H s 152 1.626885 6 N px
68 -1.395806 3 N s 156 1.375458 6 N px
Vector 204 Occ=0.000000D+00 E= 5.793742D+00
MO Center= 2.7D-01, 1.6D-01, 5.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.091304 4 C s 114 -1.637029 4 C dyy
99 -1.441527 4 C py 126 1.440666 5 O s
156 1.367838 6 N px 12 1.277246 1 C py
82 1.207074 3 N dxx 226 -1.153373 10 H s
215 -1.123057 9 H s 160 1.113444 6 N px
Vector 205 Occ=0.000000D+00 E= 5.801787D+00
MO Center= -2.9D-01, -8.0D-01, 6.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.394372 7 N s 112 2.280647 4 C dxy
68 -1.932993 3 N s 69 -1.728017 3 N px
10 1.669275 1 C s 159 1.645524 6 N s
72 -1.553877 3 N s 12 1.528789 1 C py
83 -1.467920 3 N dxy 25 1.453594 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.964070D+00
MO Center= -1.9D-01, -6.0D-01, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.493412 6 N s 27 -2.171307 1 C dyy
68 1.903386 3 N s 7 1.598152 1 C px
112 1.430905 4 C dxy 184 -1.427200 7 N s
11 1.418472 1 C px 114 -1.410832 4 C dyy
72 1.303949 3 N s 69 1.289282 3 N px
Vector 207 Occ=0.000000D+00 E= 6.013299D+00
MO Center= -5.0D-02, 3.2D-01, 2.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.698359 3 N s 215 -3.595119 9 H s
225 3.084492 10 H s 155 -2.619511 6 N s
82 2.208225 3 N dxx 170 -1.889493 6 N dxy
159 1.866825 6 N s 72 -1.822960 3 N s
156 -1.657431 6 N px 69 -1.635397 3 N px
Vector 208 Occ=0.000000D+00 E= 6.285541D+00
MO Center= -5.9D-01, -1.4D+00, 8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.533424 1 C dxy 37 -2.001601 2 O py
8 -1.571657 1 C py 27 1.445625 1 C dyy
54 -1.361198 2 O dxy 7 -1.245882 1 C px
93 1.241330 4 C s 155 -1.244621 6 N s
101 -1.168994 4 C s 33 1.132656 2 O py
Vector 209 Occ=0.000000D+00 E= 6.613508D+00
MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.511391 4 C dyy 95 2.861136 4 C py
124 2.374178 5 O py 93 2.072484 4 C s
25 -1.780939 1 C dxy 143 -1.694948 5 O dyy
155 -1.693543 6 N s 126 -1.623745 5 O s
112 -1.512971 4 C dxy 128 1.474853 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841903D+00
MO Center= -4.2D-01, 1.7D+00, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.699892 5 O dxz 142 -0.884543 5 O dxz
49 0.629587 2 O dxz 113 0.427639 4 C dxz
138 0.398932 5 O dyz 51 -0.389892 2 O dyz
55 -0.372316 2 O dxz 134 -0.240973 5 O dxx
57 0.234285 2 O dyz 144 -0.209279 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863723D+00
MO Center= -8.3D-01, -1.5D+00, 5.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.627473 2 O dxz 55 -0.985429 2 O dxz
136 -0.733505 5 O dxz 51 -0.616045 2 O dyz
142 0.393096 5 O dxz 57 0.386565 2 O dyz
26 0.347021 1 C dxz 52 0.289811 2 O dzz
28 -0.287139 1 C dyz 113 -0.244672 4 C dxz
Vector 212 Occ=0.000000D+00 E= 6.910671D+00
MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.410304 4 C dyy 126 -0.991252 5 O s
134 -0.929668 5 O dxx 95 0.875918 4 C py
139 0.869302 5 O dzz 112 -0.859110 4 C dxy
93 0.673257 4 C s 99 0.672933 4 C py
124 0.652645 5 O py 159 0.655850 6 N s
Vector 213 Occ=0.000000D+00 E= 6.930154D+00
MO Center= -9.1D-01, -2.0D+00, 9.7D-02, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.799799 2 O dyz 57 -1.215535 2 O dyz
49 0.777523 2 O dxz 28 -0.632231 1 C dyz
55 -0.512591 2 O dxz 26 -0.441305 1 C dxz
42 -0.343899 2 O pz 84 0.261677 3 N dxz
138 -0.191431 5 O dyz 136 0.187491 5 O dxz
Vector 214 Occ=0.000000D+00 E= 7.086677D+00
MO Center= -3.4D-01, 2.3D+00, -2.6D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.900818 5 O dyz 144 -1.414427 5 O dyz
115 -0.987144 4 C dyz 129 0.529788 5 O pz
135 -0.318858 5 O dxy 136 -0.320257 5 O dxz
171 0.268621 6 N dxz 139 -0.257640 5 O dzz
142 0.240103 5 O dxz 141 0.235102 5 O dxy
Vector 215 Occ=0.000000D+00 E= 7.182702D+00
MO Center= -9.0D-01, -2.0D+00, 9.6D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.551524 2 O s 40 1.898924 2 O px
27 -1.663048 1 C dyy 205 -1.603729 8 H s
184 1.468989 7 N s 47 -1.070382 2 O dxx
25 1.043688 1 C dxy 6 -1.017385 1 C s
159 -0.995658 6 N s 58 -0.948688 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.294924D+00
MO Center= -6.9D-01, -4.4D-01, -3.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.156611 2 O s 126 3.101731 5 O s
41 1.487886 2 O py 159 -1.455002 6 N s
128 -1.443088 5 O py 24 -1.368564 1 C dxx
111 -1.272493 4 C dxx 114 -1.271126 4 C dyy
6 -1.161046 1 C s 25 -1.124638 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.308994D+00
MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.661219 4 C dxy 135 -1.813995 5 O dxy
141 1.728729 5 O dxy 127 -1.005204 5 O px
184 -0.965761 7 N s 159 0.715657 6 N s
151 0.678464 6 N s 39 -0.625730 2 O s
111 -0.603313 4 C dxx 64 -0.587380 3 N s
Vector 218 Occ=0.000000D+00 E= 7.361858D+00
MO Center= -5.9D-01, 2.4D-01, -8.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.955542 5 O s 39 5.463495 2 O s
99 2.746957 4 C py 114 2.669578 4 C dyy
12 2.564795 1 C py 128 2.540443 5 O py
184 -1.716779 7 N s 93 1.501938 4 C s
24 -1.467856 1 C dxx 6 -1.346255 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445627D+00
MO Center= -8.9D-01, -1.8D+00, 7.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.164835 7 N s 126 2.888273 5 O s
159 -2.719944 6 N s 101 2.579185 4 C s
41 -2.474833 2 O py 54 -2.274795 2 O dxy
11 -2.235827 1 C px 14 -2.221102 1 C s
184 2.079982 7 N s 48 1.975365 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782756D+00
MO Center= -2.8D-01, -7.7D-01, 6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.241366 1 C s 6 5.560547 1 C s
97 3.562834 4 C s 18 -3.077284 1 C dxx
23 -3.078429 1 C dzz 21 -3.042970 1 C dyy
24 -2.962686 1 C dxx 27 -2.928355 1 C dyy
29 -2.895828 1 C dzz 93 1.780891 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874313D+00
MO Center= -1.3D-01, 1.1D+00, -9.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.032517 4 C s 93 5.451582 4 C s
159 -3.579716 6 N s 114 -3.200604 4 C dyy
188 3.100969 7 N s 108 -3.054642 4 C dyy
110 -3.016153 4 C dzz 105 -2.985916 4 C dxx
116 -2.843138 4 C dzz 111 -2.787956 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273195D+01
MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.218060 7 N s 155 -5.940199 6 N s
188 -5.054276 7 N s 180 4.945086 7 N s
159 4.482203 6 N s 151 -3.809809 6 N s
14 2.713388 1 C s 197 -2.517782 7 N dzz
192 -2.504129 7 N dxx 195 -2.445423 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281714D+01
MO Center= -9.8D-01, 1.7D-01, -1.1D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.719464 3 N s 64 6.414262 3 N s
81 -3.278943 3 N dzz 79 -3.232742 3 N dyy
76 -3.204334 3 N dxx 82 -3.057700 3 N dxx
85 -2.966987 3 N dyy 87 -2.823155 3 N dzz
72 -1.996789 3 N s 60 -1.885447 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288397D+01
MO Center= 1.0D+00, 4.1D-02, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.360999 6 N s 151 5.235642 6 N s
180 4.584719 7 N s 184 3.905630 7 N s
166 -2.561195 6 N dyy 168 -2.517646 6 N dzz
163 -2.476209 6 N dxx 172 -2.193010 6 N dyy
169 -2.124601 6 N dxx 195 -2.122550 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767273D+01
MO Center= -8.6D-01, -1.6D+00, 5.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.180973 2 O s 39 6.160552 2 O s
47 -3.116935 2 O dxx 50 -3.109201 2 O dyy
52 -3.124170 2 O dzz 122 2.796696 5 O s
56 -2.642497 2 O dyy 58 -2.621681 2 O dzz
43 -2.600123 2 O s 53 -2.611018 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777579D+01
MO Center= -4.1D-01, 1.9D+00, -2.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.975987 5 O s 122 6.944302 5 O s
39 -3.214791 2 O s 137 -3.130361 5 O dyy
134 -3.109237 5 O dxx 139 -3.116097 5 O dzz
99 -3.029287 4 C py 140 -2.778128 5 O dxx
145 -2.763787 5 O dzz 155 -2.711190 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579336D+01
MO Center= -1.0D-01, 1.2D+00, -9.4D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.470034 4 C s 93 5.119848 4 C s
89 -4.532009 4 C s 159 -4.001008 6 N s
111 -3.376525 4 C dxx 116 -3.368628 4 C dzz
114 -3.272454 4 C dyy 188 3.213156 7 N s
110 -2.855450 4 C dzz 105 -2.763040 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588154D+01
MO Center= -2.9D-01, -9.0D-01, 8.1D-02, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.873575 1 C s 6 5.287987 1 C s
2 -4.544109 1 C s 29 -3.342403 1 C dzz
97 3.343548 4 C s 27 -3.245753 1 C dyy
24 -3.177457 1 C dxx 23 -2.867427 1 C dzz
18 -2.747247 1 C dxx 21 -2.733744 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024873D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.946205 7 N s 180 4.262771 7 N s
188 -3.753448 7 N s 176 -3.549794 7 N s
68 3.301461 3 N s 155 3.108761 6 N s
151 2.569290 6 N s 201 -2.209451 7 N dyy
203 -2.148859 7 N dzz 175 2.112971 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118199D+01
MO Center= 7.5D-01, 5.0D-02, 1.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.255874 6 N s 184 -6.919453 7 N s
188 5.262776 7 N s 159 -4.878926 6 N s
68 3.983485 3 N s 147 -3.221306 6 N s
151 3.139319 6 N s 180 -2.746880 7 N s
176 2.658295 7 N s 101 2.616500 4 C s
Vector 231 Occ=0.000000D+00 E= 5.136264D+01
MO Center= -4.1D-01, 2.9D-01, -4.4D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.067034 3 N s 155 -4.483254 6 N s
64 4.104790 3 N s 159 4.028451 6 N s
60 -3.835827 3 N s 82 -2.909357 3 N dxx
72 -2.880460 3 N s 85 -2.723222 3 N dyy
151 -2.567763 6 N s 87 -2.538457 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707245D+01
MO Center= -5.7D-01, 6.2D-01, -1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.745668 5 O s 122 3.984944 5 O s
39 3.612227 2 O s 118 -3.378884 5 O s
35 3.348439 2 O s 31 -2.728169 2 O s
117 2.114531 5 O s 140 -1.991138 5 O dxx
145 -1.987423 5 O dzz 43 -1.971449 2 O s
Vector 233 Occ=0.000000D+00 E= 6.741658D+01
MO Center= -7.0D-01, -3.5D-01, -4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.865003 2 O s 126 -5.856037 5 O s
35 3.984410 2 O s 31 -3.406468 2 O s
184 -3.062313 7 N s 122 -3.042812 5 O s
118 2.741160 5 O s 99 2.711049 4 C py
155 2.569460 6 N s 30 2.120663 2 O s
center of mass
--------------
x = -0.19929937 y = 0.11003825 z = 0.01829646
moments of inertia (a.u.)
------------------
795.966007780739 -71.601819532966 -25.568702467846
-71.601819532966 249.696576854922 66.516366426808
-25.568702467846 66.516366426808 1025.736930833890
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.047467 5.146781 5.146781 -10.341028
1 0 1 0 -1.295421 -2.710101 -2.710101 4.124781
1 0 0 1 0.121817 -0.490296 -0.490296 1.102410
2 2 0 0 -25.458100 -80.757069 -80.757069 136.056039
2 1 1 0 2.245895 -18.247794 -18.247794 38.741483
2 1 0 1 0.121724 -6.832722 -6.832722 13.787168
2 0 2 0 -33.151869 -221.562345 -221.562345 409.972821
2 0 1 1 0.496112 17.399797 17.399797 -34.303483
2 0 0 2 -30.204630 -17.725480 -17.725480 5.246330
Line search:
step= 1.00 grad=-1.9D-05 hess= 2.8D-06 energy= -392.709121 mode=downhill
new step= 3.31 predicted energy= -392.709136
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 23
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.29589272 -0.97441262 0.08437216
2 O 8.0000 -0.92740592 -2.14671760 0.10895757
3 N 7.0000 -1.00444436 0.17291150 -0.11200298
4 C 6.0000 -0.10103364 1.24483428 -0.10093232
5 O 8.0000 -0.33440927 2.41812504 -0.25758892
6 N 7.0000 1.08299228 0.60135022 0.13028858
7 N 7.0000 0.96306327 -0.77875143 0.22752380
8 H 1.0000 -0.27143038 -2.83605670 0.26240421
9 H 1.0000 -1.99920567 0.26315015 -0.22688974
10 H 1.0000 1.98677234 1.03581528 0.15151644
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.7617689532
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3342785547 4.2051509244 1.1702789073
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2346.5
Time prior to 1st pass: 2346.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7090839674 -6.95D+02 1.72D-04 3.42D-04 2353.5
d= 0,ls=0.0,diis 2 -392.7091336961 -4.97D-05 2.08D-05 9.34D-06 2360.6
d= 0,ls=0.0,diis 3 -392.7091355388 -1.84D-06 4.59D-06 3.41D-06 2367.5
d= 0,ls=0.0,diis 4 -392.7091358515 -3.13D-07 2.36D-06 5.27D-07 2374.3
Total DFT energy = -392.709135851478
One electron energy = -1134.626689182751
Coulomb energy = 488.979468421766
Exchange-Corr. energy = -49.823684043726
Nuclear repulsion energy = 302.761768953234
Numeric. integr. density = 51.999986435365
Total iterative time = 27.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970468D+01
MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025289 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960205D+01
MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464456 5 O s
126 0.029960 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482361D+01
MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458879 6 N s
155 0.039691 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481973D+01
MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458888 3 N s
68 0.038206 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479217D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458861 7 N s
184 0.041147 7 N s 188 -0.029052 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069533D+01
MO Center= -3.0D-01, -9.7D-01, 8.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566483 1 C s 2 0.453217 1 C s
10 0.069993 1 C s 6 0.028084 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069094D+01
MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566502 4 C s 89 0.453284 4 C s
97 0.068572 4 C s 93 0.026723 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260791D+00
MO Center= -4.7D-01, -1.4D+00, 9.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.406147 2 O s 39 0.251298 2 O s
6 0.211892 1 C s 64 0.153065 3 N s
180 0.141934 7 N s 31 -0.138658 2 O s
151 0.127366 6 N s 10 0.099369 1 C s
93 0.090121 4 C s 30 -0.089256 2 O s
Vector 9 Occ=2.000000D+00 E=-1.209458D+00
MO Center= -1.2D-01, 1.6D-01, -1.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.271737 2 O s 151 -0.231003 6 N s
122 -0.224305 5 O s 93 -0.210060 4 C s
39 0.196835 2 O s 126 -0.173081 5 O s
64 -0.166456 3 N s 180 -0.131393 7 N s
97 -0.096603 4 C s 31 -0.092810 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147228D+00
MO Center= -2.9D-02, 1.2D+00, -9.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.396706 5 O s 126 0.263728 5 O s
180 -0.198766 7 N s 151 -0.163493 6 N s
118 -0.136614 5 O s 35 0.125173 2 O s
93 0.115253 4 C s 95 0.113607 4 C py
91 0.096340 4 C py 6 -0.089879 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047480D+00
MO Center= -3.3D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419243 3 N s 151 -0.234988 6 N s
68 0.183801 3 N s 180 -0.174009 7 N s
60 -0.144008 3 N s 155 -0.124346 6 N s
184 -0.098760 7 N s 59 -0.092775 3 N s
147 0.082830 6 N s 7 -0.075328 1 C px
Vector 12 Occ=2.000000D+00 E=-9.402060D-01
MO Center= 5.3D-01, 3.2D-03, 9.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302528 6 N s 180 -0.297000 7 N s
6 -0.216891 1 C s 122 -0.139807 5 O s
155 0.139715 6 N s 93 0.135315 4 C s
184 -0.119100 7 N s 35 0.112553 2 O s
147 -0.101590 6 N s 176 0.100196 7 N s
Vector 13 Occ=2.000000D+00 E=-7.758942D-01
MO Center= -2.1D-01, -4.0D-01, 4.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.211194 4 C s 37 -0.180779 2 O py
66 0.154908 3 N py 6 -0.139160 1 C s
152 -0.138494 6 N px 7 0.130782 1 C px
33 -0.121775 2 O py 41 -0.118479 2 O py
225 -0.116033 10 H s 151 -0.114802 6 N s
Vector 14 Occ=2.000000D+00 E=-7.556847D-01
MO Center= -2.9D-01, -1.5D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.235973 1 C s 180 -0.167866 7 N s
65 0.157263 3 N px 93 0.154201 4 C s
215 -0.145999 9 H s 37 0.140635 2 O py
64 -0.139394 3 N s 152 -0.130881 6 N px
68 -0.115976 3 N s 153 0.113327 6 N py
Vector 15 Occ=2.000000D+00 E=-6.630257D-01
MO Center= -2.9D-01, -4.3D-01, 3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.199126 1 C py 66 -0.158012 3 N py
93 -0.150879 4 C s 182 0.146586 7 N py
153 -0.141948 6 N py 37 -0.129849 2 O py
4 0.129107 1 C py 65 0.127460 3 N px
126 0.124553 5 O s 215 -0.120003 9 H s
Vector 16 Occ=2.000000D+00 E=-6.349160D-01
MO Center= -1.1D-01, -6.4D-01, 7.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213292 2 O py 153 -0.163909 6 N py
66 0.146066 3 N py 33 0.143389 2 O py
41 0.142144 2 O py 205 -0.133117 8 H s
8 -0.123525 1 C py 94 -0.114105 4 C px
93 0.112654 4 C s 149 -0.107471 6 N py
Vector 17 Occ=2.000000D+00 E=-5.989068D-01
MO Center= -1.1D-02, 2.8D-01, -2.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.200947 6 N px 65 0.186211 3 N px
225 0.144275 10 H s 94 -0.141571 4 C px
148 0.134660 6 N px 215 -0.131193 9 H s
61 0.123532 3 N px 9 -0.116328 1 C pz
96 -0.107814 4 C pz 156 0.106338 6 N px
Vector 18 Occ=2.000000D+00 E=-5.937099D-01
MO Center= -7.6D-02, 2.1D-02, 2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.151729 1 C pz 67 0.148345 3 N pz
152 0.133289 6 N px 38 0.132541 2 O pz
94 -0.132325 4 C px 154 0.128639 6 N pz
65 0.117422 3 N px 71 0.117272 3 N pz
183 0.115886 7 N pz 42 0.113823 2 O pz
Vector 19 Occ=2.000000D+00 E=-5.334555D-01
MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265113 5 O s 124 0.251042 5 O py
36 0.223730 2 O px 122 0.205990 5 O s
120 0.177767 5 O py 40 0.173914 2 O px
95 -0.173909 4 C py 128 0.159701 5 O py
32 0.152557 2 O px 93 -0.146354 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119728D-01
MO Center= -4.1D-01, -4.7D-01, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.300741 2 O pz 42 0.263614 2 O pz
34 0.200932 2 O pz 96 -0.182671 4 C pz
125 -0.150547 5 O pz 154 -0.133855 6 N pz
129 -0.128234 5 O pz 9 0.117502 1 C pz
92 -0.115160 4 C pz 158 -0.113947 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.111020D-01
MO Center= -4.4D-01, -2.5D-01, -4.5D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.269969 2 O px 40 0.211386 2 O px
39 -0.200718 2 O s 124 -0.187455 5 O py
32 0.183984 2 O px 126 -0.155031 5 O s
122 -0.134951 5 O s 120 -0.133341 5 O py
95 0.132365 4 C py 35 -0.129328 2 O s
Vector 22 Occ=2.000000D+00 E=-4.294324D-01
MO Center= 2.0D-01, 4.0D-01, 1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.224920 5 O pz 183 -0.216618 7 N pz
129 0.190712 5 O pz 154 -0.182638 6 N pz
187 -0.178077 7 N pz 38 0.159658 2 O pz
158 -0.153897 6 N pz 121 0.150620 5 O pz
42 0.146623 2 O pz 179 -0.139983 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.258940D-01
MO Center= 7.9D-01, -3.1D-01, 1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253226 7 N s 181 0.251906 7 N px
185 0.213388 7 N px 184 0.212286 7 N s
177 0.177064 7 N px 182 -0.172546 7 N py
186 -0.151947 7 N py 6 -0.140834 1 C s
123 0.138696 5 O px 151 -0.128807 6 N s
Vector 24 Occ=2.000000D+00 E=-3.941023D-01
MO Center= -5.3D-01, 1.0D-01, -4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323875 3 N pz 71 0.297108 3 N pz
63 0.208010 3 N pz 154 -0.175367 6 N pz
38 -0.173339 2 O pz 42 -0.162662 2 O pz
158 -0.160840 6 N pz 125 -0.133137 5 O pz
34 -0.115928 2 O pz 129 -0.115249 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.569297D-01
MO Center= -1.1D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.364013 5 O px 127 0.331030 5 O px
119 0.247100 5 O px 184 -0.146677 7 N s
112 0.143536 4 C dxy 159 -0.144113 6 N s
66 0.127578 3 N py 182 0.108251 7 N py
153 -0.093916 6 N py 152 0.089713 6 N px
Vector 26 Occ=2.000000D+00 E=-2.908196D-01
MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245421 6 N pz 154 0.236710 6 N pz
183 -0.228370 7 N pz 187 -0.224502 7 N pz
125 -0.214735 5 O pz 129 -0.199259 5 O pz
9 -0.164368 1 C pz 13 -0.155763 1 C pz
150 0.154580 6 N pz 179 -0.150412 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.163168D-02
MO Center= -6.8D-01, -2.3D+00, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.841693 4 C s 207 -1.720572 8 H s
188 1.534857 7 N s 16 -1.478492 1 C py
14 -1.422188 1 C s 72 1.219083 3 N s
217 -0.967228 9 H s 103 -0.608632 4 C py
73 -0.456317 3 N px 227 -0.438957 10 H s
Vector 28 Occ=0.000000D+00 E= 6.587003D-03
MO Center= 2.5D-01, -3.9D-01, 7.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.594372 8 H s 227 -1.474169 10 H s
217 -1.335265 9 H s 16 1.076905 1 C py
188 0.985026 7 N s 160 0.691965 6 N px
161 0.522021 6 N py 226 -0.518651 10 H s
73 -0.491194 3 N px 130 0.458425 5 O s
Vector 29 Occ=0.000000D+00 E= 1.169812D-02
MO Center= 2.2D-01, 4.6D-01, -1.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.183048 9 H s 227 -2.184829 10 H s
188 1.977982 7 N s 14 -1.600315 1 C s
160 1.571057 6 N px 73 1.547019 3 N px
101 1.503666 4 C s 159 -1.478924 6 N s
16 -0.940491 1 C py 216 0.773547 9 H s
Vector 30 Occ=0.000000D+00 E= 4.188880D-02
MO Center= -2.9D-01, -3.9D-01, 6.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.599360 1 C pz 104 0.973549 4 C pz
75 -0.714224 3 N pz 160 0.457854 6 N px
191 -0.441294 7 N pz 16 0.357236 1 C py
73 0.350581 3 N px 226 -0.261671 10 H s
46 -0.237385 2 O pz 162 -0.228333 6 N pz
Vector 31 Occ=0.000000D+00 E= 5.160358D-02
MO Center= -8.4D-02, -4.2D-02, 3.5D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.381916 1 C s 101 5.037639 4 C s
72 -3.444910 3 N s 188 -3.177869 7 N s
97 1.913632 4 C s 10 1.876018 1 C s
217 -1.652989 9 H s 227 -1.582883 10 H s
73 -1.465592 3 N px 159 -1.463753 6 N s
Vector 32 Occ=0.000000D+00 E= 5.990932D-02
MO Center= -1.2D+00, 8.8D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.704401 4 C py 101 3.651215 4 C s
16 -3.009142 1 C py 159 -2.649108 6 N s
72 -2.383208 3 N s 15 -2.290815 1 C px
130 2.161451 5 O s 43 -2.088159 2 O s
207 -1.937774 8 H s 10 1.469163 1 C s
Vector 33 Occ=0.000000D+00 E= 6.223523D-02
MO Center= 3.8D-01, -3.7D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.951665 7 N s 15 -4.343764 1 C px
159 -2.832943 6 N s 72 -2.258350 3 N s
16 2.084355 1 C py 101 1.817275 4 C s
102 1.723034 4 C px 217 -1.643966 9 H s
130 -1.548515 5 O s 207 1.285923 8 H s
Vector 34 Occ=0.000000D+00 E= 7.018061D-02
MO Center= 2.0D-01, -4.0D-01, 7.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.671775 1 C pz 191 -0.555816 7 N pz
101 -0.447525 4 C s 187 -0.373548 7 N pz
104 0.356140 4 C pz 162 0.340182 6 N pz
9 0.327161 1 C pz 100 -0.276062 4 C pz
75 -0.245707 3 N pz 183 -0.242710 7 N pz
Vector 35 Occ=0.000000D+00 E= 8.418801D-02
MO Center= -3.7D-01, 3.5D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.089428 1 C pz 104 -1.767755 4 C pz
191 -0.773764 7 N pz 160 -0.580250 6 N px
100 0.454010 4 C pz 162 0.427093 6 N pz
46 -0.387447 2 O pz 75 -0.369957 3 N pz
226 0.317536 10 H s 133 0.295728 5 O pz
Vector 36 Occ=0.000000D+00 E= 9.177509D-02
MO Center= -2.7D-01, 9.6D-01, -1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.831510 4 C pz 17 -0.906814 1 C pz
162 -0.742353 6 N pz 133 -0.653914 5 O pz
100 0.603550 4 C pz 75 -0.543471 3 N pz
191 0.486826 7 N pz 13 0.327020 1 C pz
102 -0.326065 4 C px 101 0.292172 4 C s
Vector 37 Occ=0.000000D+00 E= 9.635265D-02
MO Center= 2.4D-02, -8.0D-01, 7.1D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.110916 7 N s 72 6.671011 3 N s
14 5.155185 1 C s 159 4.575813 6 N s
16 -4.518889 1 C py 101 -3.711368 4 C s
207 -3.728739 8 H s 103 3.471292 4 C py
43 -3.062000 2 O s 102 2.908133 4 C px
Vector 38 Occ=0.000000D+00 E= 1.088935D-01
MO Center= -1.4D-01, 9.5D-01, -9.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.498962 6 N s 14 8.338825 1 C s
101 -7.763649 4 C s 102 -6.489155 4 C px
72 -3.403104 3 N s 227 3.108475 10 H s
103 3.049205 4 C py 217 -3.019387 9 H s
188 -2.674211 7 N s 15 -2.378663 1 C px
Vector 39 Occ=0.000000D+00 E= 1.177181D-01
MO Center= 7.4D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.146958 4 C s 14 -17.312688 1 C s
188 11.915952 7 N s 16 -10.564446 1 C py
159 -8.488149 6 N s 103 -7.779788 4 C py
207 -3.196712 8 H s 74 -2.792089 3 N py
190 2.717488 7 N py 161 2.608548 6 N py
Vector 40 Occ=0.000000D+00 E= 1.367193D-01
MO Center= 1.6D-01, 1.7D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.394188 6 N s 188 -1.752082 7 N s
73 -1.332662 3 N px 16 1.160376 1 C py
75 1.100637 3 N pz 160 -1.104966 6 N px
161 -1.100105 6 N py 101 -1.088403 4 C s
162 -0.996107 6 N pz 72 -0.907900 3 N s
Vector 41 Occ=0.000000D+00 E= 1.380546D-01
MO Center= -2.5D+00, 1.9D-01, -3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.504937 6 N s 14 9.357583 1 C s
16 7.271065 1 C py 101 -7.299281 4 C s
73 -6.336011 3 N px 188 -5.885825 7 N s
72 -4.967817 3 N s 217 -4.975583 9 H s
103 3.359202 4 C py 160 -3.178448 6 N px
Vector 42 Occ=0.000000D+00 E= 1.439203D-01
MO Center= 1.1D+00, 4.7D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.357017 7 N s 14 7.047270 1 C s
159 -6.661070 6 N s 161 5.205187 6 N py
101 -4.173896 4 C s 190 3.771084 7 N py
160 3.559680 6 N px 227 -2.473156 10 H s
72 2.444421 3 N s 74 1.852687 3 N py
Vector 43 Occ=0.000000D+00 E= 1.528810D-01
MO Center= 1.7D+00, 5.1D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.098927 7 N s 159 -6.769473 6 N s
160 -4.429886 6 N px 190 4.192245 7 N py
227 3.435972 10 H s 73 -3.353316 3 N px
101 -3.021058 4 C s 161 2.536964 6 N py
97 -1.918586 4 C s 16 -1.885302 1 C py
Vector 44 Occ=0.000000D+00 E= 1.727412D-01
MO Center= -3.9D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.873694 4 C s 16 -12.243416 1 C py
14 -9.632741 1 C s 159 -6.649284 6 N s
10 5.281683 1 C s 103 -5.148057 4 C py
188 4.697213 7 N s 207 -4.050897 8 H s
190 3.688143 7 N py 160 -2.494284 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854011D-01
MO Center= 3.8D-01, -5.3D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.602787 4 C s 97 3.337795 4 C s
15 2.631194 1 C px 188 2.545175 7 N s
189 -2.403538 7 N px 103 2.313130 4 C py
160 2.138594 6 N px 190 2.031997 7 N py
43 1.964447 2 O s 72 1.970432 3 N s
Vector 46 Occ=0.000000D+00 E= 2.002784D-01
MO Center= 6.4D-02, -8.8D-02, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.466137 4 C s 159 -7.084467 6 N s
72 -6.667101 3 N s 16 -6.343638 1 C py
14 -5.405288 1 C s 97 4.659745 4 C s
103 -4.543591 4 C py 188 2.251921 7 N s
73 -1.837278 3 N px 190 1.735225 7 N py
Vector 47 Occ=0.000000D+00 E= 2.007767D-01
MO Center= -1.4D-01, 4.5D-01, 7.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.274334 4 C s 16 -3.388539 1 C py
72 -3.392429 3 N s 14 -3.015466 1 C s
159 -3.011454 6 N s 103 -2.073833 4 C py
97 2.010808 4 C s 75 -1.945264 3 N pz
104 1.907043 4 C pz 162 -1.838845 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.078535D-01
MO Center= 6.5D-01, -8.1D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.842550 7 N pz 162 -2.134304 6 N pz
17 -1.138872 1 C pz 75 0.857446 3 N pz
101 0.712211 4 C s 46 -0.691683 2 O pz
159 0.592947 6 N s 187 -0.586441 7 N pz
16 -0.559814 1 C py 189 -0.479187 7 N px
Vector 49 Occ=0.000000D+00 E= 2.176709D-01
MO Center= 1.4D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.685075 1 C s 72 -8.885990 3 N s
16 5.880210 1 C py 188 -4.161920 7 N s
10 4.049126 1 C s 97 3.832823 4 C s
101 -3.226000 4 C s 206 2.992199 8 H s
159 -2.760140 6 N s 43 -1.895672 2 O s
Vector 50 Occ=0.000000D+00 E= 2.293692D-01
MO Center= -5.1D-01, 1.0D-01, -2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.503934 1 C s 16 5.505506 1 C py
74 5.431864 3 N py 15 -3.845877 1 C px
102 3.574391 4 C px 101 -3.352586 4 C s
190 -3.020119 7 N py 160 2.784050 6 N px
159 -2.523451 6 N s 161 -2.258778 6 N py
Vector 51 Occ=0.000000D+00 E= 2.426544D-01
MO Center= -1.9D-01, -4.3D-01, 8.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.444341 6 N s 101 -11.665044 4 C s
14 8.977018 1 C s 72 -8.280321 3 N s
16 7.406882 1 C py 190 -6.271292 7 N py
188 -4.817838 7 N s 74 4.287657 3 N py
15 -3.836406 1 C px 43 -3.629118 2 O s
Vector 52 Occ=0.000000D+00 E= 2.481467D-01
MO Center= -1.2D-01, -9.3D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.522722 1 C s 16 8.063001 1 C py
101 -7.880800 4 C s 161 6.275379 6 N py
188 6.069400 7 N s 10 5.801229 1 C s
72 -5.631052 3 N s 159 -4.395204 6 N s
73 -3.009497 3 N px 97 2.761501 4 C s
Vector 53 Occ=0.000000D+00 E= 2.506002D-01
MO Center= -6.2D-01, -1.2D+00, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.826018 1 C pz 46 -1.979215 2 O pz
191 -1.617673 7 N pz 75 -1.301562 3 N pz
159 1.250782 6 N s 101 -0.868314 4 C s
14 0.743977 1 C s 188 -0.743626 7 N s
16 0.701783 1 C py 133 -0.605920 5 O pz
Vector 54 Occ=0.000000D+00 E= 2.700647D-01
MO Center= -3.2D-02, 2.4D-01, 2.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.677295 1 C s 159 6.136153 6 N s
188 -5.742981 7 N s 73 -4.684885 3 N px
216 -4.226599 9 H s 226 -3.878718 10 H s
10 3.695856 1 C s 74 3.481995 3 N py
101 -2.581889 4 C s 97 2.525988 4 C s
Vector 55 Occ=0.000000D+00 E= 2.821280D-01
MO Center= -3.8D-02, 2.7D-01, -1.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.168702 7 N s 14 10.475362 1 C s
101 -8.989225 4 C s 226 4.437482 10 H s
74 4.301861 3 N py 160 -4.069492 6 N px
43 -4.030788 2 O s 73 3.927069 3 N px
161 -3.631936 6 N py 216 3.637459 9 H s
Vector 56 Occ=0.000000D+00 E= 2.934272D-01
MO Center= 1.9D-02, -4.8D-02, 4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.098081 7 N s 72 -12.269795 3 N s
161 8.822772 6 N py 159 -8.235698 6 N s
216 6.152201 9 H s 73 5.362905 3 N px
101 -5.195262 4 C s 190 5.008932 7 N py
102 -4.778316 4 C px 14 4.340412 1 C s
Vector 57 Occ=0.000000D+00 E= 3.041183D-01
MO Center= -6.0D-01, -4.3D-01, 7.8D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.533455 6 N s 188 -6.807574 7 N s
72 5.902421 3 N s 101 -4.210297 4 C s
160 -3.488694 6 N px 16 -2.847951 1 C py
45 -2.663132 2 O py 206 -2.318139 8 H s
130 -2.289579 5 O s 189 2.182736 7 N px
Vector 58 Occ=0.000000D+00 E= 3.185842D-01
MO Center= 5.3D-02, 4.9D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.802538 7 N s 159 15.430643 6 N s
190 -8.437140 7 N py 101 7.719826 4 C s
14 -6.382885 1 C s 206 -4.528209 8 H s
103 -4.095273 4 C py 43 3.890415 2 O s
161 -3.864063 6 N py 97 3.587834 4 C s
Vector 59 Occ=0.000000D+00 E= 3.207465D-01
MO Center= -3.2D-01, 1.7D+00, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.420625 7 N s 159 -3.914282 6 N s
104 2.933772 4 C pz 133 -2.404461 5 O pz
17 -2.212295 1 C pz 190 2.204377 7 N py
101 -1.565123 4 C s 162 -1.375511 6 N pz
14 1.313481 1 C s 46 1.145146 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.353063D-01
MO Center= 2.4D-02, 9.1D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.957201 1 C s 101 -13.012064 4 C s
188 -8.051055 7 N s 72 6.434805 3 N s
73 6.108662 3 N px 103 5.459015 4 C py
16 5.158200 1 C py 97 -3.914306 4 C s
216 3.242350 9 H s 161 3.114081 6 N py
Vector 61 Occ=0.000000D+00 E= 3.395921D-01
MO Center= -6.1D-02, 1.3D+00, -8.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 32.633791 6 N s 188 -30.417733 7 N s
14 16.609418 1 C s 101 -16.531906 4 C s
190 -9.371599 7 N py 103 8.221018 4 C py
161 -7.335465 6 N py 97 -5.902450 4 C s
16 5.340645 1 C py 73 4.589779 3 N px
Vector 62 Occ=0.000000D+00 E= 3.489212D-01
MO Center= 6.2D-02, 1.1D+00, -7.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 22.598216 6 N s 188 -15.658587 7 N s
14 11.002054 1 C s 101 -10.895430 4 C s
160 -8.955470 6 N px 73 -7.442907 3 N px
161 -6.173137 6 N py 103 6.013298 4 C py
72 -5.725675 3 N s 16 5.189469 1 C py
Vector 63 Occ=0.000000D+00 E= 3.643778D-01
MO Center= 2.6D-02, 3.5D-01, -7.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.506264 6 N s 188 -23.227496 7 N s
101 -20.895050 4 C s 14 18.412991 1 C s
16 15.662120 1 C py 72 -11.585571 3 N s
190 -10.884389 7 N py 161 -9.184666 6 N py
103 8.149230 4 C py 130 6.967165 5 O s
Vector 64 Occ=0.000000D+00 E= 3.761609D-01
MO Center= -3.5D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.493628 7 N s 43 -13.033378 2 O s
101 9.483548 4 C s 159 -8.748009 6 N s
16 -6.330746 1 C py 97 5.725615 4 C s
160 5.293498 6 N px 74 -3.981432 3 N py
161 3.886635 6 N py 14 -3.769796 1 C s
Vector 65 Occ=0.000000D+00 E= 3.872888D-01
MO Center= -5.5D-03, -3.1D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.403272 4 C s 16 -9.147279 1 C py
160 -7.688671 6 N px 188 6.783214 7 N s
14 -6.664495 1 C s 159 -6.310539 6 N s
190 5.740851 7 N py 10 5.432549 1 C s
226 5.357237 10 H s 72 -5.321481 3 N s
Vector 66 Occ=0.000000D+00 E= 4.034217D-01
MO Center= -6.4D-01, 1.2D+00, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.078537 5 O s 188 -9.981175 7 N s
74 -6.518880 3 N py 161 -5.015922 6 N py
159 4.617703 6 N s 132 -4.288650 5 O py
97 -4.231486 4 C s 101 -3.267111 4 C s
190 -3.207295 7 N py 45 -3.076388 2 O py
Vector 67 Occ=0.000000D+00 E= 4.766018D-01
MO Center= -4.7D-01, -1.3D-02, -2.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.712994 6 N s 101 -7.672834 4 C s
216 -6.560531 9 H s 73 -5.450678 3 N px
16 4.929759 1 C py 188 -4.616614 7 N s
130 4.194298 5 O s 14 3.921695 1 C s
12 3.421530 1 C py 43 3.123731 2 O s
Vector 68 Occ=0.000000D+00 E= 5.053263D-01
MO Center= -2.2D-02, 3.3D-01, -2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.241383 6 N s 188 -12.840665 7 N s
97 -11.444448 4 C s 101 -9.876624 4 C s
14 7.824520 1 C s 10 7.546780 1 C s
190 -5.368661 7 N py 130 4.379229 5 O s
74 3.903156 3 N py 226 -3.901599 10 H s
Vector 69 Occ=0.000000D+00 E= 5.215091D-01
MO Center= -2.5D-01, -6.7D-01, 6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.560399 6 N s 10 5.947912 1 C s
97 -4.802529 4 C s 188 -4.375704 7 N s
206 -3.385399 8 H s 16 -3.094243 1 C py
101 2.499340 4 C s 130 2.483695 5 O s
43 -2.434027 2 O s 190 -2.372534 7 N py
Vector 70 Occ=0.000000D+00 E= 5.380606D-01
MO Center= -1.5D-01, -2.8D-02, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.823618 4 C s 159 -3.976580 6 N s
72 -3.469399 3 N s 101 2.665856 4 C s
188 2.553882 7 N s 10 2.360917 1 C s
73 -1.759539 3 N px 190 1.602256 7 N py
93 -1.402163 4 C s 13 -1.375808 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.598054D-01
MO Center= 3.9D-02, -7.1D-01, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.391985 1 C s 97 12.251865 4 C s
14 5.936635 1 C s 101 5.639754 4 C s
188 -5.208429 7 N s 6 -5.044426 1 C s
72 -4.885781 3 N s 43 -4.504974 2 O s
73 -4.380233 3 N px 184 -4.234727 7 N s
Vector 72 Occ=0.000000D+00 E= 5.795817D-01
MO Center= -3.3D-01, -1.4D+00, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.669751 3 N s 10 11.918835 1 C s
14 9.565169 1 C s 68 -6.099523 3 N s
16 5.813767 1 C py 206 5.627358 8 H s
74 4.719345 3 N py 12 4.539954 1 C py
97 3.960433 4 C s 216 3.705630 9 H s
Vector 73 Occ=0.000000D+00 E= 6.011065D-01
MO Center= -2.9D-01, 9.1D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.316406 7 N s 159 -2.236994 6 N s
14 -2.221666 1 C s 10 -2.163507 1 C s
100 -1.769459 4 C pz 72 1.554704 3 N s
101 1.470385 4 C s 190 1.404688 7 N py
13 1.391889 1 C pz 16 -1.380661 1 C py
Vector 74 Occ=0.000000D+00 E= 6.078601D-01
MO Center= 5.7D-01, -2.8D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.147906 7 N s 72 8.901175 3 N s
68 6.917034 3 N s 14 -6.689586 1 C s
16 -5.567998 1 C py 99 5.387309 4 C py
159 -5.171269 6 N s 190 5.068780 7 N py
130 -5.017425 5 O s 101 4.662113 4 C s
Vector 75 Occ=0.000000D+00 E= 6.291565D-01
MO Center= -1.9D-01, -7.0D-01, 1.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.139146 4 C s 10 -2.849210 1 C s
188 2.447694 7 N s 159 -2.223497 6 N s
99 -2.154794 4 C py 43 1.824249 2 O s
68 -1.743284 3 N s 72 -1.630173 3 N s
155 -1.630551 6 N s 160 1.546649 6 N px
Vector 76 Occ=0.000000D+00 E= 6.316973D-01
MO Center= -5.3D-03, -3.1D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.485930 4 C s 159 -9.802768 6 N s
188 9.022184 7 N s 10 -8.096736 1 C s
99 -5.591056 4 C py 43 5.477268 2 O s
160 5.232249 6 N px 155 -4.770555 6 N s
93 -4.362396 4 C s 72 -4.199222 3 N s
Vector 77 Occ=0.000000D+00 E= 6.593767D-01
MO Center= -2.4D-01, 9.2D-01, -9.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.135289 6 N s 216 7.550877 9 H s
72 -6.380846 3 N s 73 5.988139 3 N px
226 -5.854884 10 H s 102 -5.567403 4 C px
101 -4.684813 4 C s 161 4.461882 6 N py
97 -4.172264 4 C s 98 -4.104420 4 C px
Vector 78 Occ=0.000000D+00 E= 6.631233D-01
MO Center= 7.6D-02, -2.4D-01, 6.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.956976 4 C s 11 -6.266995 1 C px
72 -5.395932 3 N s 184 5.082894 7 N s
43 -3.174303 2 O s 188 3.107996 7 N s
93 -2.866512 4 C s 39 -2.757290 2 O s
98 2.581885 4 C px 189 -2.535684 7 N px
Vector 79 Occ=0.000000D+00 E= 6.934051D-01
MO Center= -1.8D-01, -5.4D-01, 7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.744626 6 N s 72 -1.553777 3 N s
100 1.347782 4 C pz 26 -0.906679 1 C dxz
98 -0.888778 4 C px 162 -0.825963 6 N pz
14 0.782886 1 C s 97 0.784164 4 C s
102 -0.767538 4 C px 75 -0.762547 3 N pz
Vector 80 Occ=0.000000D+00 E= 7.225012D-01
MO Center= -5.7D-01, 4.6D-01, -5.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.556147 3 N s 155 -5.483946 6 N s
101 -4.971396 4 C s 73 4.542411 3 N px
12 -4.512099 1 C py 69 3.609438 3 N px
98 3.488262 4 C px 184 -3.326056 7 N s
159 -3.308271 6 N s 10 -3.253361 1 C s
Vector 81 Occ=0.000000D+00 E= 7.265056D-01
MO Center= 1.8D-01, 5.0D-01, 4.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -1.438135 1 C s 12 1.428551 1 C py
101 1.350204 4 C s 159 1.107611 6 N s
43 1.084678 2 O s 190 -1.002415 7 N py
160 0.952056 6 N px 162 0.898294 6 N pz
113 0.859259 4 C dxz 70 0.831433 3 N py
Vector 82 Occ=0.000000D+00 E= 7.322787D-01
MO Center= -2.4D-02, -4.7D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.074925 1 C s 101 -9.612056 4 C s
99 -6.887908 4 C py 72 -5.573659 3 N s
184 4.879540 7 N s 130 4.675940 5 O s
16 3.995601 1 C py 126 2.875946 5 O s
161 2.854861 6 N py 12 -2.809679 1 C py
Vector 83 Occ=0.000000D+00 E= 7.348165D-01
MO Center= -2.5D-01, 1.2D+00, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.171426 4 C s 101 8.293461 4 C s
130 -6.668480 5 O s 10 5.110557 1 C s
98 -5.118060 4 C px 14 -4.587749 1 C s
99 4.544942 4 C py 160 -3.846261 6 N px
16 -3.748378 1 C py 132 3.394497 5 O py
Vector 84 Occ=0.000000D+00 E= 7.737919D-01
MO Center= 3.3D-02, 5.7D-01, 8.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.466702 6 N s 155 -2.001891 6 N s
68 -1.742694 3 N s 160 -1.653036 6 N px
101 -1.592961 4 C s 188 1.384382 7 N s
11 -1.274363 1 C px 98 -1.115871 4 C px
113 -0.948807 4 C dxz 75 -0.893555 3 N pz
Vector 85 Occ=0.000000D+00 E= 7.756820D-01
MO Center= 5.1D-01, 9.6D-02, -9.3D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.818403 6 N s 155 -6.584349 6 N s
101 -4.919903 4 C s 68 -4.226509 3 N s
160 -3.512970 6 N px 11 -3.428430 1 C px
72 -3.374299 3 N s 73 -3.355303 3 N px
188 3.107691 7 N s 98 -2.415520 4 C px
Vector 86 Occ=0.000000D+00 E= 8.224548D-01
MO Center= 6.1D-01, 1.8D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.461439 4 C s 188 10.040308 7 N s
159 -8.706430 6 N s 10 7.647629 1 C s
68 -6.246324 3 N s 43 -6.048409 2 O s
161 5.302874 6 N py 226 -4.671384 10 H s
160 4.641523 6 N px 156 3.604083 6 N px
Vector 87 Occ=0.000000D+00 E= 8.314439D-01
MO Center= 2.3D-01, -1.4D-01, 1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.583813 3 N s 97 -1.812652 4 C s
10 -1.667923 1 C s 159 1.507227 6 N s
72 -1.467135 3 N s 162 -1.223558 6 N pz
187 -1.163260 7 N pz 188 -1.104763 7 N s
160 -1.097698 6 N px 161 -1.077386 6 N py
Vector 88 Occ=0.000000D+00 E= 8.371800D-01
MO Center= -2.7D-01, 1.2D-04, -8.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.342726 3 N s 72 -10.685533 3 N s
188 8.291285 7 N s 184 -7.430467 7 N s
73 -5.102187 3 N px 155 -4.606478 6 N s
160 -4.213826 6 N px 64 -3.522030 3 N s
226 3.492059 10 H s 130 3.237689 5 O s
Vector 89 Occ=0.000000D+00 E= 8.459242D-01
MO Center= 7.2D-01, -4.6D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.395526 6 N s 188 -18.112098 7 N s
14 10.428326 1 C s 10 9.650328 1 C s
101 -9.052260 4 C s 160 -6.445884 6 N px
155 -6.016792 6 N s 73 -4.440083 3 N px
216 -3.392264 9 H s 161 -3.364192 6 N py
Vector 90 Occ=0.000000D+00 E= 8.577436D-01
MO Center= 4.8D-01, -2.0D-01, 3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.361787 7 N s 159 9.234632 6 N s
101 -5.764946 4 C s 14 4.836212 1 C s
68 4.102710 3 N s 97 -3.961353 4 C s
184 2.949606 7 N s 155 -2.926111 6 N s
161 -2.384456 6 N py 190 -2.119449 7 N py
Vector 91 Occ=0.000000D+00 E= 8.625772D-01
MO Center= -3.1D-01, -4.7D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.009133 7 N s 10 7.377329 1 C s
101 7.351254 4 C s 68 -7.263929 3 N s
184 -6.824660 7 N s 14 -6.252493 1 C s
159 -5.716599 6 N s 73 -5.328505 3 N px
12 4.464627 1 C py 16 -4.259319 1 C py
Vector 92 Occ=0.000000D+00 E= 8.699812D-01
MO Center= -3.1D-01, -9.3D-01, 7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.096887 1 C dxz 213 -0.731675 8 H pz
71 -0.620209 3 N pz 191 0.600428 7 N pz
97 -0.587224 4 C s 162 -0.589022 6 N pz
17 -0.536701 1 C pz 184 0.528776 7 N s
223 0.526771 9 H pz 187 -0.505204 7 N pz
Vector 93 Occ=0.000000D+00 E= 9.227060D-01
MO Center= 1.8D-01, -4.4D-01, 1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.139425 6 N s 159 -10.479124 6 N s
101 9.024819 4 C s 16 -7.563978 1 C py
43 -7.452954 2 O s 14 -7.381309 1 C s
188 5.984685 7 N s 97 -5.887918 4 C s
184 -5.359154 7 N s 72 5.049394 3 N s
Vector 94 Occ=0.000000D+00 E= 9.498348D-01
MO Center= -3.8D-01, -1.1D-01, -7.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.278607 7 N s 10 -9.318449 1 C s
11 -6.943896 1 C px 155 -6.438869 6 N s
68 6.136961 3 N s 12 -5.689285 1 C py
43 -5.542995 2 O s 188 -4.506081 7 N s
185 -4.347030 7 N px 97 -4.141778 4 C s
Vector 95 Occ=0.000000D+00 E= 9.557008D-01
MO Center= 2.9D-01, -2.1D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.492118 7 N s 188 -3.251147 7 N s
159 2.952523 6 N s 155 -2.002727 6 N s
130 1.469912 5 O s 158 -1.420040 6 N pz
161 -1.405450 6 N py 71 1.372379 3 N pz
43 -1.361520 2 O s 187 1.332484 7 N pz
Vector 96 Occ=0.000000D+00 E= 9.707622D-01
MO Center= 6.6D-01, -1.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.949759 6 N s 188 -17.860282 7 N s
155 -10.718525 6 N s 10 7.895014 1 C s
99 -7.654966 4 C py 14 7.388038 1 C s
101 -6.920083 4 C s 190 -6.713193 7 N py
130 6.437995 5 O s 68 -6.048814 3 N s
Vector 97 Occ=0.000000D+00 E= 1.007966D+00
MO Center= -3.5D-01, -7.6D-01, 7.0D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.363845 7 N s 10 7.145757 1 C s
69 -5.607888 3 N px 97 5.269571 4 C s
68 -4.417861 3 N s 99 -4.108848 4 C py
39 -3.439036 2 O s 155 -3.300642 6 N s
11 3.112029 1 C px 159 -3.059178 6 N s
Vector 98 Occ=0.000000D+00 E= 1.030934D+00
MO Center= -3.9D-02, 2.0D-01, 1.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.328618 1 C dyz 71 -1.197195 3 N pz
158 -1.089440 6 N pz 156 0.786627 6 N px
115 0.776317 4 C dyz 100 0.654462 4 C pz
13 0.589254 1 C pz 187 0.581570 7 N pz
68 -0.568445 3 N s 10 0.515355 1 C s
Vector 99 Occ=0.000000D+00 E= 1.064145D+00
MO Center= 1.5D-02, 1.0D-01, 2.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.723149 2 O s 101 -5.338359 4 C s
97 -4.593306 4 C s 126 -4.503658 5 O s
99 4.372545 4 C py 39 -4.333598 2 O s
16 3.522067 1 C py 155 3.179462 6 N s
93 3.088570 4 C s 14 3.037104 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071649D+00
MO Center= -9.3D-02, 5.2D-01, -5.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -6.019837 5 O s 99 5.909340 4 C py
43 -5.273378 2 O s 126 -3.332173 5 O s
188 3.147946 7 N s 128 3.065707 5 O py
160 -2.773733 6 N px 68 2.737005 3 N s
12 -2.516070 1 C py 226 2.422514 10 H s
Vector 101 Occ=0.000000D+00 E= 1.091953D+00
MO Center= -4.5D-01, -2.4D-02, 5.2D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.864740 7 N s 188 3.907261 7 N s
159 -3.239364 6 N s 11 -3.045713 1 C px
97 2.671252 4 C s 101 2.583401 4 C s
156 2.584196 6 N px 68 -2.480406 3 N s
43 -2.054766 2 O s 185 -2.054428 7 N px
Vector 102 Occ=0.000000D+00 E= 1.099625D+00
MO Center= -6.2D-01, -5.5D-01, -5.7D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.618079 7 N s 184 7.393865 7 N s
101 7.124347 4 C s 159 -7.054070 6 N s
14 -5.232503 1 C s 43 -5.237100 2 O s
11 -4.999908 1 C px 16 -4.799507 1 C py
68 -4.340880 3 N s 97 4.178353 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113101D+00
MO Center= -5.1D-01, -4.8D-01, -6.5D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.981807 7 N s 10 -6.939158 1 C s
101 -5.407872 4 C s 69 4.519270 3 N px
97 4.532527 4 C s 14 4.469663 1 C s
16 3.924858 1 C py 188 -3.181412 7 N s
103 2.791019 4 C py 185 -2.735423 7 N px
Vector 104 Occ=0.000000D+00 E= 1.152050D+00
MO Center= -7.5D-01, -1.3D+00, 7.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.865588 2 O pz 71 1.371114 3 N pz
17 1.226490 1 C pz 46 -1.166074 2 O pz
115 0.966587 4 C dyz 100 -0.808007 4 C pz
26 0.780095 1 C dxz 38 -0.631534 2 O pz
133 0.578944 5 O pz 158 0.574120 6 N pz
Vector 105 Occ=0.000000D+00 E= 1.181835D+00
MO Center= -4.8D-01, 7.3D-01, -9.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.274520 2 O s 184 -6.514384 7 N s
11 4.669841 1 C px 126 4.189700 5 O s
130 -3.685021 5 O s 12 3.327321 1 C py
14 2.253637 1 C s 155 2.186480 6 N s
72 2.138214 3 N s 226 -2.063725 10 H s
Vector 106 Occ=0.000000D+00 E= 1.201249D+00
MO Center= -3.5D-01, -1.4D-01, -2.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.308100 4 C s 68 -12.908001 3 N s
155 -8.801402 6 N s 184 8.231580 7 N s
11 -6.563598 1 C px 99 -5.671304 4 C py
72 -5.549985 3 N s 69 -4.953638 3 N px
156 4.319010 6 N px 12 3.286289 1 C py
Vector 107 Occ=0.000000D+00 E= 1.217477D+00
MO Center= -1.3D-01, 1.1D+00, 1.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.568477 1 C s 157 -2.251102 6 N py
97 2.208927 4 C s 68 -2.147565 3 N s
184 -2.021930 7 N s 12 1.604910 1 C py
6 -1.458591 1 C s 74 1.417983 3 N py
129 1.379571 5 O pz 29 -1.278818 1 C dzz
Vector 108 Occ=0.000000D+00 E= 1.224661D+00
MO Center= -1.2D-01, 9.1D-01, -2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.808058 1 C s 68 -3.096541 3 N s
157 -2.160799 6 N py 188 -2.133930 7 N s
97 2.027987 4 C s 6 -1.931425 1 C s
29 -1.904544 1 C dzz 74 1.831104 3 N py
12 1.807590 1 C py 14 1.745689 1 C s
Vector 109 Occ=0.000000D+00 E= 1.247632D+00
MO Center= 1.2D-01, 1.2D+00, -4.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.993346 7 N s 157 -2.529793 6 N py
14 -2.504489 1 C s 184 -2.512251 7 N s
101 2.429041 4 C s 68 2.274376 3 N s
126 -2.227487 5 O s 10 -1.882619 1 C s
97 1.881274 4 C s 99 1.823599 4 C py
Vector 110 Occ=0.000000D+00 E= 1.258276D+00
MO Center= 1.2D-03, 8.3D-01, -7.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.337224 4 C s 101 2.704696 4 C s
10 2.592852 1 C s 72 -2.477196 3 N s
126 -2.167183 5 O s 157 -2.177382 6 N py
188 2.064199 7 N s 127 -1.730380 5 O px
39 1.592139 2 O s 155 -1.595013 6 N s
Vector 111 Occ=0.000000D+00 E= 1.307126D+00
MO Center= -5.5D-01, -1.1D-01, -3.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.859751 2 O s 126 -9.564588 5 O s
159 -8.858319 6 N s 12 8.114263 1 C py
97 7.789707 4 C s 188 7.336896 7 N s
184 -6.855442 7 N s 11 5.981334 1 C px
10 -5.785577 1 C s 155 5.378784 6 N s
Vector 112 Occ=0.000000D+00 E= 1.332160D+00
MO Center= -5.5D-02, -8.9D-02, 5.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.675214 1 C s 97 -12.694490 4 C s
12 8.848785 1 C py 159 8.762981 6 N s
188 -7.854823 7 N s 39 6.559507 2 O s
68 -6.341870 3 N s 70 5.050491 3 N py
72 -4.622702 3 N s 157 4.465606 6 N py
Vector 113 Occ=0.000000D+00 E= 1.363866D+00
MO Center= 5.9D-02, 3.2D-02, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.580646 7 N s 157 4.619651 6 N py
12 -3.601203 1 C py 98 -3.375098 4 C px
99 -3.360954 4 C py 10 3.342308 1 C s
70 -3.168392 3 N py 126 3.090790 5 O s
43 -2.633957 2 O s 186 2.284853 7 N py
Vector 114 Occ=0.000000D+00 E= 1.374844D+00
MO Center= 3.0D-01, 6.0D-02, 9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.045648 7 N s 157 5.260501 6 N py
98 -4.161645 4 C px 12 -3.935713 1 C py
159 3.422955 6 N s 10 2.998648 1 C s
126 2.874495 5 O s 70 -2.806433 3 N py
186 2.620871 7 N py 43 -2.565441 2 O s
Vector 115 Occ=0.000000D+00 E= 1.417229D+00
MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.330348 1 C s 39 6.849076 2 O s
97 6.148450 4 C s 6 -4.860143 1 C s
11 4.211230 1 C px 184 -4.139816 7 N s
101 3.997847 4 C s 27 -3.872931 1 C dyy
24 -3.364537 1 C dxx 29 -3.092819 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.433957D+00
MO Center= -3.3D-01, -1.3D-01, -9.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.768748 1 C s 99 4.239709 4 C py
126 -3.869364 5 O s 68 2.125526 3 N s
130 -2.124699 5 O s 216 -1.963178 9 H s
43 -1.805713 2 O s 97 1.739590 4 C s
70 1.595668 3 N py 86 -1.572203 3 N dyz
Vector 117 Occ=0.000000D+00 E= 1.438212D+00
MO Center= 8.3D-02, 6.6D-01, -5.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.841200 4 C py 126 -8.996001 5 O s
10 8.648830 1 C s 97 7.333326 4 C s
155 6.782028 6 N s 130 -5.843705 5 O s
68 5.632123 3 N s 69 5.005508 3 N px
184 -4.361485 7 N s 101 3.295367 4 C s
Vector 118 Occ=0.000000D+00 E= 1.448769D+00
MO Center= -6.6D-01, 3.2D-01, -2.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.031100 1 C s 216 -5.469811 9 H s
99 4.162944 4 C py 68 4.123426 3 N s
73 -3.950390 3 N px 226 3.735176 10 H s
72 3.693248 3 N s 126 -3.309739 5 O s
159 -2.800588 6 N s 98 2.754359 4 C px
Vector 119 Occ=0.000000D+00 E= 1.508403D+00
MO Center= -2.6D-01, 3.2D-01, -2.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.179921 5 O s 184 8.381976 7 N s
155 -7.943217 6 N s 99 -7.764172 4 C py
159 -6.172895 6 N s 98 3.256736 4 C px
157 3.217282 6 N py 12 -3.188989 1 C py
11 -2.830787 1 C px 128 -2.700949 5 O py
Vector 120 Occ=0.000000D+00 E= 1.527668D+00
MO Center= 5.1D-02, -1.0D-01, 6.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.274359 4 C s 156 -4.607848 6 N px
101 4.132839 4 C s 93 -3.945410 4 C s
10 3.818507 1 C s 98 -3.678062 4 C px
72 -3.601850 3 N s 114 -3.203612 4 C dyy
111 -3.172447 4 C dxx 130 -3.005298 5 O s
Vector 121 Occ=0.000000D+00 E= 1.560148D+00
MO Center= -1.3D-01, 5.4D-01, 5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.723744 6 N s 126 6.290039 5 O s
101 5.560842 4 C s 70 5.448648 3 N py
97 4.897920 4 C s 188 4.773609 7 N s
93 -4.559327 4 C s 11 -4.495446 1 C px
39 -4.134890 2 O s 111 -3.771136 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.571844D+00
MO Center= -3.7D-01, 3.0D-01, -6.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.956571 6 N s 126 4.829125 5 O s
97 4.163558 4 C s 70 4.141378 3 N py
188 3.885675 7 N s 101 3.818467 4 C s
14 -3.225158 1 C s 99 -2.979445 4 C py
93 -2.933369 4 C s 98 2.710528 4 C px
Vector 123 Occ=0.000000D+00 E= 1.580663D+00
MO Center= -1.0D-01, -3.8D-01, 9.7D-04, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.266126 4 C s 68 -11.420236 3 N s
10 9.844976 1 C s 99 -9.715558 4 C py
72 -9.062360 3 N s 69 -7.453526 3 N px
155 -6.991255 6 N s 156 6.037526 6 N px
126 4.847908 5 O s 14 4.813672 1 C s
Vector 124 Occ=0.000000D+00 E= 1.586950D+00
MO Center= 1.2D-01, -2.1D-01, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.307231 4 C s 10 6.214792 1 C s
68 -5.150580 3 N s 72 -4.387429 3 N s
99 -3.161379 4 C py 69 -3.026639 3 N px
14 2.557338 1 C s 24 -1.865885 1 C dxx
73 -1.779642 3 N px 200 1.550396 7 N dxz
Vector 125 Occ=0.000000D+00 E= 1.599807D+00
MO Center= 2.2D-01, 4.0D-01, -1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.831014 4 C s 99 -8.436450 4 C py
126 7.526747 5 O s 156 7.299198 6 N px
155 -7.178362 6 N s 188 6.560566 7 N s
159 -6.459418 6 N s 10 -5.510155 1 C s
225 -5.236416 10 H s 160 5.157352 6 N px
Vector 126 Occ=0.000000D+00 E= 1.646843D+00
MO Center= 8.0D-02, -1.1D-02, 5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.989016 3 N s 155 -6.319658 6 N s
184 -5.705434 7 N s 69 4.953853 3 N px
11 4.037489 1 C px 156 4.030807 6 N px
126 -3.478666 5 O s 101 -3.344957 4 C s
215 2.966316 9 H s 64 -2.897288 3 N s
Vector 127 Occ=0.000000D+00 E= 1.716857D+00
MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.575225 7 N dyz 173 1.492989 6 N dyz
171 1.369160 6 N dxz 187 1.276043 7 N pz
155 1.198939 6 N s 158 -1.022305 6 N pz
99 0.988395 4 C py 200 -0.856107 7 N dxz
97 -0.774177 4 C s 157 -0.761156 6 N py
Vector 128 Occ=0.000000D+00 E= 1.747305D+00
MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.449155 3 N s 12 -6.504663 1 C py
69 5.712252 3 N px 10 -4.324782 1 C s
39 -4.211018 2 O s 184 3.954911 7 N s
72 3.691621 3 N s 156 -3.438615 6 N px
155 3.171901 6 N s 97 -3.076609 4 C s
Vector 129 Occ=0.000000D+00 E= 1.827759D+00
MO Center= 1.4D-01, 2.7D-01, 2.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.296310 3 N s 97 -7.883186 4 C s
10 -5.007923 1 C s 159 4.542349 6 N s
70 -3.308312 3 N py 98 -3.029635 4 C px
155 2.939568 6 N s 184 2.781811 7 N s
188 -2.634969 7 N s 69 2.516379 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849709D+00
MO Center= -4.9D-01, -2.3D-01, -1.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.687867 4 C s 68 -1.252342 3 N s
55 1.197127 2 O dxz 113 -1.182901 4 C dxz
155 -1.158188 6 N s 142 1.063415 5 O dxz
57 -0.750286 2 O dyz 71 -0.717357 3 N pz
26 -0.707250 1 C dxz 159 -0.696628 6 N s
Vector 131 Occ=0.000000D+00 E= 1.885670D+00
MO Center= -1.6D-02, 4.9D-02, 2.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.915340 7 N s 10 -9.869645 1 C s
68 6.993676 3 N s 14 -5.938534 1 C s
69 5.358221 3 N px 101 4.868897 4 C s
11 -4.807195 1 C px 97 -4.147009 4 C s
12 -4.114756 1 C py 72 4.033575 3 N s
Vector 132 Occ=0.000000D+00 E= 1.940811D+00
MO Center= 4.0D-01, -5.5D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.348130 7 N s 155 -9.149465 6 N s
186 6.307512 7 N py 157 5.507224 6 N py
10 -5.283171 1 C s 99 -4.353692 4 C py
97 3.974331 4 C s 180 -3.771138 7 N s
188 -3.727781 7 N s 12 -3.653244 1 C py
Vector 133 Occ=0.000000D+00 E= 1.960007D+00
MO Center= -1.1D-01, 1.5D-01, 1.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.281350 3 N s 155 5.363170 6 N s
87 -2.819099 3 N dzz 12 -2.612795 1 C py
72 -2.592124 3 N s 97 -2.531115 4 C s
215 -2.229448 9 H s 64 -2.215374 3 N s
24 -2.019694 1 C dxx 27 -1.984223 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.012469D+00
MO Center= 2.3D-01, -6.5D-02, 7.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.094603 7 N s 155 10.091007 6 N s
11 5.654815 1 C px 185 4.804683 7 N px
68 3.960363 3 N s 98 -3.088374 4 C px
156 -3.028227 6 N px 188 -2.426437 7 N s
97 -2.374375 4 C s 10 2.339258 1 C s
Vector 135 Occ=0.000000D+00 E= 2.021472D+00
MO Center= -1.7D-01, -9.5D-02, 2.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.120283 7 N s 155 -1.706927 6 N s
113 1.682821 4 C dxz 26 -1.505952 1 C dxz
86 1.436610 3 N dyz 173 -1.138079 6 N dyz
28 1.117479 1 C dyz 202 -1.103930 7 N dyz
55 1.091978 2 O dxz 142 -0.934180 5 O dxz
Vector 136 Occ=0.000000D+00 E= 2.041123D+00
MO Center= 3.2D-01, 1.1D-01, 7.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.687623 6 N s 159 -13.362771 6 N s
188 7.807961 7 N s 68 -6.717833 3 N s
101 5.447219 4 C s 72 5.165861 3 N s
14 -4.207040 1 C s 225 -4.013631 10 H s
160 3.945120 6 N px 161 3.769124 6 N py
Vector 137 Occ=0.000000D+00 E= 2.049514D+00
MO Center= -4.7D-01, -9.6D-01, 4.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.806191 6 N s 159 -4.692357 6 N s
188 2.858293 7 N s 28 2.172200 1 C dyz
68 -2.176501 3 N s 160 1.888693 6 N px
101 1.687142 4 C s 57 1.669526 2 O dyz
26 1.505555 1 C dxz 73 1.492142 3 N px
Vector 138 Occ=0.000000D+00 E= 2.115522D+00
MO Center= 1.4D-01, -4.2D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.901549 3 N s 10 -4.805540 1 C s
99 3.756769 4 C py 157 -3.286325 6 N py
186 -3.014524 7 N py 159 -2.978301 6 N s
155 2.923255 6 N s 201 -2.692983 7 N dyy
184 2.608821 7 N s 185 -2.563130 7 N px
Vector 139 Occ=0.000000D+00 E= 2.142553D+00
MO Center= 3.7D-03, 9.3D-02, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.813563 9 H s 72 5.962085 3 N s
39 -5.334405 2 O s 159 5.147166 6 N s
188 -4.938122 7 N s 225 4.773200 10 H s
114 4.656741 4 C dyy 184 4.053771 7 N s
126 -3.960206 5 O s 82 -3.798199 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.174562D+00
MO Center= -2.3D-01, -5.0D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.771282 2 O s 184 5.287928 7 N s
205 -4.537181 8 H s 114 4.271042 4 C dyy
68 3.470348 3 N s 225 3.356543 10 H s
40 3.257479 2 O px 27 -3.084033 1 C dyy
25 -2.890654 1 C dxy 155 -2.705397 6 N s
Vector 141 Occ=0.000000D+00 E= 2.208913D+00
MO Center= 2.1D-01, -7.7D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.945282 7 N s 188 -8.172169 7 N s
155 -6.414607 6 N s 159 4.270503 6 N s
25 3.942681 1 C dxy 68 -3.871855 3 N s
180 -3.695166 7 N s 14 3.520803 1 C s
203 -3.037894 7 N dzz 198 -2.938130 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.226915D+00
MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.739563 4 C dyz 144 2.044012 5 O dyz
129 -1.341516 5 O pz 184 -1.223513 7 N s
155 0.986289 6 N s 171 -0.936801 6 N dxz
114 0.777678 4 C dyy 26 0.741890 1 C dxz
158 0.696328 6 N pz 68 0.685011 3 N s
Vector 143 Occ=0.000000D+00 E= 2.244979D+00
MO Center= 3.6D-01, -1.7D-01, 9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.742319 7 N s 184 -5.229895 7 N s
14 -3.147090 1 C s 215 3.159641 9 H s
130 -2.707753 5 O s 12 -2.586733 1 C py
43 -2.573922 2 O s 225 2.551570 10 H s
99 2.361580 4 C py 159 -2.365468 6 N s
Vector 144 Occ=0.000000D+00 E= 2.389288D+00
MO Center= 1.5D-01, 4.9D-01, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.456035 6 N s 155 -5.378871 6 N s
188 -5.291933 7 N s 39 -4.768084 2 O s
225 -4.374929 10 H s 72 -3.895022 3 N s
169 3.909971 6 N dxx 112 3.869340 4 C dxy
10 3.521662 1 C s 151 3.509370 6 N s
Vector 145 Occ=0.000000D+00 E= 2.400678D+00
MO Center= -4.7D-01, -1.0D+00, 6.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.334969 8 H s 215 -4.532090 9 H s
155 -3.727627 6 N s 68 -3.370312 3 N s
39 -3.305105 2 O s 69 -3.274586 3 N px
159 3.226503 6 N s 82 3.201555 3 N dxx
70 2.668782 3 N py 41 2.597367 2 O py
Vector 146 Occ=0.000000D+00 E= 2.547967D+00
MO Center= -2.4D-01, -9.7D-01, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.666929 2 O s 225 -4.069628 10 H s
12 3.948254 1 C py 41 3.328850 2 O py
156 2.818171 6 N px 157 2.634892 6 N py
11 2.537434 1 C px 6 -2.448752 1 C s
27 -2.379887 1 C dyy 40 2.390805 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596602D+00
MO Center= -4.2D-01, -1.2D+00, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.167645 2 O s 25 -4.166565 1 C dxy
12 3.106969 1 C py 14 2.226332 1 C s
184 2.181883 7 N s 205 -2.188667 8 H s
41 2.073653 2 O py 24 -1.984975 1 C dxx
68 -1.767705 3 N s 6 -1.708582 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668574D+00
MO Center= 4.3D-02, 1.2D+00, -8.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.079989 4 C dxy 159 -3.748822 6 N s
188 2.984419 7 N s 25 2.920707 1 C dxy
126 2.644939 5 O s 14 -2.286549 1 C s
101 2.247943 4 C s 155 2.233695 6 N s
39 -2.091216 2 O s 172 -1.870141 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714553D+00
MO Center= -2.5D-01, 1.9D+00, -2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.032367 5 O s 99 -7.399905 4 C py
128 -6.215794 5 O py 39 -6.074709 2 O s
184 5.063765 7 N s 93 -4.631516 4 C s
12 -4.560494 1 C py 155 -4.435402 6 N s
114 -4.116481 4 C dyy 97 -3.428527 4 C s
Vector 150 Occ=0.000000D+00 E= 2.808957D+00
MO Center= -6.4D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.603068 4 C s 68 -4.484456 3 N s
14 -4.390452 1 C s 16 -4.224113 1 C py
39 3.527619 2 O s 43 -3.455165 2 O s
188 2.947944 7 N s 10 2.932115 1 C s
72 2.418265 3 N s 159 -2.424566 6 N s
Vector 151 Occ=0.000000D+00 E= 2.884775D+00
MO Center= -2.4D-01, -5.3D-01, 4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.667068 1 C pz 5 -1.178707 1 C pz
96 0.796660 4 C pz 160 -0.645239 6 N px
13 -0.577680 1 C pz 92 -0.568833 4 C pz
68 0.562342 3 N s 226 0.539856 10 H s
84 -0.515415 3 N dxz 97 -0.489974 4 C s
Vector 152 Occ=0.000000D+00 E= 2.909669D+00
MO Center= -1.9D-01, 7.3D-01, -6.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.689170 4 C pz 92 -1.147357 4 C pz
9 -0.833684 1 C pz 100 -0.754370 4 C pz
144 0.603097 5 O dyz 5 0.566100 1 C pz
115 0.481486 4 C dyz 160 -0.421088 6 N px
13 0.407573 1 C pz 129 -0.405750 5 O pz
Vector 153 Occ=0.000000D+00 E= 3.087529D+00
MO Center= 3.2D-02, 5.3D-01, -6.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.275649 7 N s 69 5.066450 3 N px
215 4.958835 9 H s 225 -4.742716 10 H s
156 4.070824 6 N px 159 -4.028365 6 N s
188 2.624711 7 N s 11 -2.546258 1 C px
72 2.385464 3 N s 14 -2.208748 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197609D+00
MO Center= -5.7D-01, 6.1D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.471385 5 O s 39 5.266972 2 O s
43 -3.224691 2 O s 99 -2.209393 4 C py
143 -2.195512 5 O dyy 140 -2.063874 5 O dxx
145 -2.051153 5 O dzz 130 -1.868278 5 O s
184 -1.808695 7 N s 155 -1.752163 6 N s
Vector 155 Occ=0.000000D+00 E= 3.231858D+00
MO Center= -6.4D-01, -2.2D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.317969 5 O s 39 -7.163683 2 O s
12 -3.240286 1 C py 184 2.907709 7 N s
99 -2.566678 4 C py 159 2.278421 6 N s
188 -2.068502 7 N s 53 2.023369 2 O dxx
155 -2.015910 6 N s 69 1.914302 3 N px
Vector 156 Occ=0.000000D+00 E= 3.248926D+00
MO Center= -1.9D-01, -3.0D-01, 4.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.080152 5 O s 39 -1.564454 2 O s
20 1.537059 1 C dxz 99 -1.189286 4 C py
26 -0.996477 1 C dxz 155 -0.939285 6 N s
184 0.780850 7 N s 69 -0.755779 3 N px
72 -0.726873 3 N s 14 0.722138 1 C s
Vector 157 Occ=0.000000D+00 E= 3.274171D+00
MO Center= -2.7D-01, 6.1D-02, 1.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.685748 2 O s 126 -2.409464 5 O s
184 -2.316795 7 N s 99 2.227692 4 C py
69 2.201828 3 N px 72 2.050106 3 N s
155 2.034793 6 N s 114 -1.639031 4 C dyy
215 1.516523 9 H s 68 1.465117 3 N s
Vector 158 Occ=0.000000D+00 E= 3.290065D+00
MO Center= -1.1D-01, 5.5D-01, -3.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.989880 7 N s 99 -4.459294 4 C py
126 4.205254 5 O s 72 -3.921715 3 N s
155 -3.868632 6 N s 39 -3.716220 2 O s
68 -3.489714 3 N s 69 -3.412126 3 N px
156 3.050940 6 N px 114 2.878315 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.327179D+00
MO Center= -1.9D-01, 4.7D-01, -4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.670886 7 N s 99 -1.736864 4 C py
155 -1.698314 6 N s 126 1.534458 5 O s
39 -1.417517 2 O s 107 1.353483 4 C dxz
157 1.292045 6 N py 68 -1.276729 3 N s
72 -1.212544 3 N s 113 -1.177709 4 C dxz
Vector 160 Occ=0.000000D+00 E= 3.400778D+00
MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.347752 4 C s 68 -3.937672 3 N s
155 -3.350642 6 N s 99 -3.294556 4 C py
184 3.107721 7 N s 10 -2.407510 1 C s
11 -2.054402 1 C px 130 1.564329 5 O s
159 -1.489035 6 N s 95 1.478897 4 C py
Vector 161 Occ=0.000000D+00 E= 3.440589D+00
MO Center= -1.6D-01, 4.8D-01, -3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.478915 4 C dyz 115 -1.200610 4 C dyz
10 -1.091531 1 C s 28 -1.002912 1 C dyz
22 0.982305 1 C dyz 184 0.884135 7 N s
26 -0.810199 1 C dxz 97 -0.796178 4 C s
20 0.618261 1 C dxz 126 0.603778 5 O s
Vector 162 Occ=0.000000D+00 E= 3.448448D+00
MO Center= -1.2D-01, -6.4D-02, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.384691 7 N s 10 4.045909 1 C s
126 -3.570647 5 O s 155 2.982949 6 N s
159 -2.001207 6 N s 39 1.951473 2 O s
11 1.916376 1 C px 99 1.735576 4 C py
12 1.681940 1 C py 101 1.630693 4 C s
Vector 163 Occ=0.000000D+00 E= 3.465158D+00
MO Center= -2.7D-01, 2.1D-01, -2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.610381 6 N s 97 -3.256514 4 C s
156 -2.511119 6 N px 10 -2.070066 1 C s
112 1.715243 4 C dxy 225 1.703705 10 H s
98 -1.686382 4 C px 39 -1.574670 2 O s
25 1.493782 1 C dxy 99 1.422368 4 C py
Vector 164 Occ=0.000000D+00 E= 3.531207D+00
MO Center= -2.2D-01, 5.0D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.740802 3 N s 97 -2.620111 4 C s
112 -2.450912 4 C dxy 69 2.334061 3 N px
94 2.192148 4 C px 98 2.077077 4 C px
99 1.968563 4 C py 70 1.751596 3 N py
27 -1.560792 1 C dyy 39 1.383097 2 O s
Vector 165 Occ=0.000000D+00 E= 3.572811D+00
MO Center= -3.3D-04, 1.3D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.116654 3 N s 155 3.843465 6 N s
69 3.447926 3 N px 10 -3.138462 1 C s
68 3.016327 3 N s 215 2.879798 9 H s
126 -2.702060 5 O s 99 2.451769 4 C py
112 -2.229004 4 C dxy 184 -1.975021 7 N s
Vector 166 Occ=0.000000D+00 E= 3.620927D+00
MO Center= -1.7D-01, -3.1D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.311544 1 C s 97 -3.431306 4 C s
70 2.959441 3 N py 99 2.278541 4 C py
215 2.077226 9 H s 69 1.709881 3 N px
184 1.635215 7 N s 7 -1.537650 1 C px
72 1.441145 3 N s 12 1.422369 1 C py
Vector 167 Occ=0.000000D+00 E= 3.662703D+00
MO Center= 2.3D-01, 9.4D-02, 6.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.234615 2 O s 184 -3.781501 7 N s
159 3.210761 6 N s 188 -2.762337 7 N s
25 -2.692848 1 C dxy 126 -2.694562 5 O s
155 2.570412 6 N s 12 2.509266 1 C py
10 2.492263 1 C s 185 1.807273 7 N px
Vector 168 Occ=0.000000D+00 E= 3.678334D+00
MO Center= -8.3D-02, -9.7D-02, 2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.978125 7 N s 10 4.909524 1 C s
159 4.067123 6 N s 39 3.835134 2 O s
188 -3.685099 7 N s 126 -3.455409 5 O s
155 3.080720 6 N s 12 2.936132 1 C py
25 -2.461531 1 C dxy 185 2.158415 7 N px
Vector 169 Occ=0.000000D+00 E= 3.703753D+00
MO Center= -2.3D-01, -1.7D-02, -8.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.371320 2 O s 10 -2.935657 1 C s
8 2.045777 1 C py 25 -1.888519 1 C dxy
97 -1.845369 4 C s 126 1.838644 5 O s
215 1.645760 9 H s 68 -1.596498 3 N s
95 -1.520055 4 C py 73 1.391910 3 N px
Vector 170 Occ=0.000000D+00 E= 3.756329D+00
MO Center= -2.8D-01, -2.7D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.209150 8 H pz 213 -0.709825 8 H pz
26 0.606599 1 C dxz 17 -0.316535 1 C pz
46 0.313932 2 O pz 191 0.309301 7 N pz
57 0.303971 2 O dyz 28 -0.287819 1 C dyz
20 -0.264257 1 C dxz 184 -0.262101 7 N s
Vector 171 Occ=0.000000D+00 E= 3.786661D+00
MO Center= -4.5D-01, 3.9D-01, -5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.907265 7 N s 115 0.831058 4 C dyz
220 0.817556 9 H pz 39 -0.718073 2 O s
159 -0.683050 6 N s 67 0.648329 3 N pz
154 0.616950 6 N pz 84 0.580223 3 N dxz
12 -0.543484 1 C py 230 0.534447 10 H pz
Vector 172 Occ=0.000000D+00 E= 3.833842D+00
MO Center= -1.0D-01, -2.1D-02, 1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.184748 3 N s 97 -5.476089 4 C s
99 5.268084 4 C py 155 4.722874 6 N s
69 4.610114 3 N px 126 -4.523395 5 O s
10 -4.171690 1 C s 72 3.739015 3 N s
156 -2.855524 6 N px 12 -2.530720 1 C py
Vector 173 Occ=0.000000D+00 E= 3.929584D+00
MO Center= 3.3D-01, 3.7D-01, 3.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.604405 7 N s 97 2.910667 4 C s
39 -2.747468 2 O s 12 -2.147322 1 C py
10 -2.132502 1 C s 188 1.997100 7 N s
111 -1.877650 4 C dxx 226 -1.718434 10 H s
93 -1.687368 4 C s 112 -1.665222 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.957514D+00
MO Center= 1.0D+00, -7.1D-02, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.775402 4 C s 99 -1.298390 4 C py
155 -1.145679 6 N s 183 -1.084173 7 N pz
184 1.046237 7 N s 126 1.021149 5 O s
156 0.979859 6 N px 157 0.863393 6 N py
179 0.861164 7 N pz 225 -0.789310 10 H s
Vector 175 Occ=0.000000D+00 E= 4.036497D+00
MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.669465 3 N s 184 -3.140155 7 N s
155 2.952561 6 N s 99 2.300294 4 C py
11 2.049621 1 C px 12 -2.024943 1 C py
70 -1.954810 3 N py 69 1.839348 3 N px
188 -1.824422 7 N s 97 -1.628426 4 C s
Vector 176 Occ=0.000000D+00 E= 4.051837D+00
MO Center= -9.0D-01, 1.1D-01, -8.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.392621 3 N pz 67 -1.217508 3 N pz
63 0.954562 3 N pz 68 0.894172 3 N s
220 0.658660 9 H pz 183 -0.549333 7 N pz
39 -0.503133 2 O s 12 -0.491184 1 C py
223 -0.488434 9 H pz 97 -0.465857 4 C s
Vector 177 Occ=0.000000D+00 E= 4.064483D+00
MO Center= 3.3D-02, -1.5D-01, 4.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.775846 1 C dxy 39 -1.964493 2 O s
226 -1.739058 10 H s 216 1.588249 9 H s
156 1.318185 6 N px 73 1.308895 3 N px
10 1.265559 1 C s 160 1.255371 6 N px
14 1.116042 1 C s 184 1.042740 7 N s
Vector 178 Occ=0.000000D+00 E= 4.100486D+00
MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.222310 3 N s 158 -1.215671 6 N pz
155 1.113157 6 N s 154 1.107255 6 N pz
156 -0.971897 6 N px 12 -0.963654 1 C py
98 -0.900610 4 C px 97 -0.880826 4 C s
183 -0.857164 7 N pz 150 -0.852272 6 N pz
Vector 179 Occ=0.000000D+00 E= 4.124248D+00
MO Center= 3.3D-01, 1.5D-01, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.246058 7 N s 157 2.874579 6 N py
39 -2.422028 2 O s 98 -2.156565 4 C px
12 -2.052739 1 C py 70 -1.728967 3 N py
25 1.620929 1 C dxy 186 1.516584 7 N py
82 -1.223635 3 N dxx 188 1.196934 7 N s
Vector 180 Occ=0.000000D+00 E= 4.173644D+00
MO Center= -4.6D-01, -9.9D-01, 6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.777814 4 C py 68 3.753055 3 N s
184 -3.575801 7 N s 159 3.286902 6 N s
155 3.270242 6 N s 126 -3.100374 5 O s
97 -2.858200 4 C s 188 -2.618162 7 N s
72 1.972909 3 N s 11 1.910672 1 C px
Vector 181 Occ=0.000000D+00 E= 4.217816D+00
MO Center= 4.6D-01, 1.6D-01, 7.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.878695 6 N s 68 3.309326 3 N s
184 2.265245 7 N s 93 -2.075556 4 C s
69 2.001892 3 N px 114 -1.966833 4 C dyy
156 -1.972520 6 N px 111 -1.940821 4 C dxx
101 1.866556 4 C s 159 -1.819977 6 N s
Vector 182 Occ=0.000000D+00 E= 4.318806D+00
MO Center= -4.2D-03, -4.1D-01, 7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.231332 3 N s 97 -3.688229 4 C s
69 2.957947 3 N px 70 -2.567429 3 N py
11 2.447544 1 C px 155 2.439676 6 N s
39 2.289830 2 O s 10 -2.246302 1 C s
72 2.034462 3 N s 98 -1.947742 4 C px
Vector 183 Occ=0.000000D+00 E= 4.328625D+00
MO Center= -4.2D-01, 1.8D-01, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.730802 4 C s 68 -4.052193 3 N s
114 3.171529 4 C dyy 156 3.109978 6 N px
69 -3.074490 3 N px 99 -2.751684 4 C py
155 -2.711587 6 N s 184 -2.214808 7 N s
11 1.950762 1 C px 39 1.698909 2 O s
Vector 184 Occ=0.000000D+00 E= 4.867463D+00
MO Center= 5.6D-02, -1.0D-03, 4.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.344314 3 N dyz 167 0.931599 6 N dyz
86 -0.908913 3 N dyz 196 0.826159 7 N dyz
173 -0.784945 6 N dyz 202 -0.712804 7 N dyz
194 0.681296 7 N dxz 200 -0.457582 7 N dxz
13 -0.214946 1 C pz 129 -0.206451 5 O pz
Vector 185 Occ=0.000000D+00 E= 4.901996D+00
MO Center= 1.0D+00, 1.0D-01, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.187696 6 N dxz 194 1.045038 7 N dxz
167 -0.965681 6 N dyz 171 -0.873340 6 N dxz
200 -0.715499 7 N dxz 173 0.646326 6 N dyz
196 0.546141 7 N dyz 184 -0.478936 7 N s
26 -0.469320 1 C dxz 155 -0.393789 6 N s
Vector 186 Occ=0.000000D+00 E= 4.913895D+00
MO Center= 6.3D-01, -5.8D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.766300 7 N s 6 -3.253713 1 C s
24 -2.640242 1 C dxx 27 -2.128735 1 C dyy
185 -2.050226 7 N px 181 -1.956800 7 N px
68 -1.770316 3 N s 7 -1.740793 1 C px
198 1.716551 7 N dxx 10 1.528889 1 C s
Vector 187 Occ=0.000000D+00 E= 4.950419D+00
MO Center= 6.7D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.619498 7 N dyz 202 -1.228970 7 N dyz
194 -0.791380 7 N dxz 80 -0.631279 3 N dyz
200 0.574705 7 N dxz 86 0.569467 3 N dyz
28 0.549556 1 C dyz 187 -0.462656 7 N pz
158 0.443313 6 N pz 78 -0.379935 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.980854D+00
MO Center= 2.9D-02, 8.0D-02, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.359973 1 C s 97 -3.248901 4 C s
155 2.658970 6 N s 184 -2.606511 7 N s
93 1.636054 4 C s 66 -1.397619 3 N py
95 -1.314605 4 C py 39 -1.237488 2 O s
186 -1.224626 7 N py 83 -1.204187 3 N dxy
Vector 189 Occ=0.000000D+00 E= 4.994826D+00
MO Center= 3.3D-01, 3.2D-01, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.298418 6 N dyz 10 1.246995 1 C s
173 -1.060201 6 N dyz 80 -1.014246 3 N dyz
86 0.857077 3 N dyz 97 -0.749810 4 C s
165 0.657653 6 N dxz 26 -0.619726 1 C dxz
171 -0.588816 6 N dxz 115 0.570533 4 C dyz
Vector 190 Occ=0.000000D+00 E= 5.023015D+00
MO Center= -8.2D-01, -2.9D-02, -7.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.637890 3 N dxz 84 -1.478423 3 N dxz
28 0.633128 1 C dyz 115 -0.571617 4 C dyz
80 -0.566443 3 N dyz 86 0.509813 3 N dyz
38 -0.506302 2 O pz 42 0.464912 2 O pz
34 0.419933 2 O pz 68 -0.389863 3 N s
Vector 191 Occ=0.000000D+00 E= 5.072126D+00
MO Center= 6.5D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.364038 6 N dxz 171 -1.289673 6 N dxz
194 -1.072412 7 N dxz 200 1.067869 7 N dxz
26 0.733740 1 C dxz 10 0.569209 1 C s
80 0.560331 3 N dyz 86 -0.523022 3 N dyz
68 -0.511016 3 N s 78 0.511572 3 N dxz
Vector 192 Occ=0.000000D+00 E= 5.091776D+00
MO Center= 1.7D-01, 3.6D-01, 2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.257096 3 N s 184 3.875666 7 N s
97 -2.676151 4 C s 10 -2.419671 1 C s
188 -2.426797 7 N s 157 2.273875 6 N py
159 2.209388 6 N s 186 1.876328 7 N py
126 1.536327 5 O s 155 -1.383927 6 N s
Vector 193 Occ=0.000000D+00 E= 5.109919D+00
MO Center= -8.5D-01, -1.7D+00, 8.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.396748 2 O pz 34 -1.132620 2 O pz
42 -0.888668 2 O pz 84 -0.774700 3 N dxz
78 0.766903 3 N dxz 46 0.431432 2 O pz
17 -0.405741 1 C pz 155 -0.402383 6 N s
10 0.396236 1 C s 13 0.309433 1 C pz
Vector 194 Occ=0.000000D+00 E= 5.119697D+00
MO Center= -6.3D-02, 4.6D-01, -2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.784507 1 C s 184 -2.678662 7 N s
155 -2.096453 6 N s 215 1.627354 9 H s
25 1.207016 1 C dxy 65 1.210066 3 N px
82 -1.053042 3 N dxx 97 0.936340 4 C s
185 0.934993 7 N px 98 0.864706 4 C px
Vector 195 Occ=0.000000D+00 E= 5.154653D+00
MO Center= 6.6D-01, 1.4D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.559253 3 N s 170 2.173806 6 N dxy
155 -2.026096 6 N s 157 -1.996010 6 N py
126 -1.764883 5 O s 101 -1.740432 4 C s
14 1.680830 1 C s 98 1.569529 4 C px
39 1.520231 2 O s 93 1.369283 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206113D+00
MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.486938 5 O pz 121 -1.202412 5 O pz
129 -0.886628 5 O pz 133 0.509997 5 O pz
104 -0.477504 4 C pz 171 0.459669 6 N dxz
165 -0.372763 6 N dxz 84 -0.370379 3 N dxz
78 0.307121 3 N dxz 115 -0.300758 4 C dyz
Vector 197 Occ=0.000000D+00 E= 5.228406D+00
MO Center= 1.8D-01, 3.3D-02, 5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.668482 7 N s 68 2.269774 3 N s
126 1.988126 5 O s 12 -1.943105 1 C py
170 -1.909022 6 N dxy 185 -1.813563 7 N px
83 -1.553960 3 N dxy 199 -1.516047 7 N dxy
6 -1.429524 1 C s 11 -1.391756 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277123D+00
MO Center= 7.1D-01, -2.0D-01, 1.5D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.953631 6 N s 184 -5.864029 7 N s
186 -2.444324 7 N py 39 1.974638 2 O s
12 1.951709 1 C py 159 -1.888699 6 N s
11 1.694055 1 C px 199 1.599702 7 N dxy
193 -1.324902 7 N dxy 99 1.231717 4 C py
Vector 199 Occ=0.000000D+00 E= 5.300602D+00
MO Center= -5.1D-01, -3.3D-02, -3.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.653695 6 N s 188 3.462444 7 N s
101 3.323821 4 C s 68 3.102870 3 N s
83 3.024927 3 N dxy 155 2.891611 6 N s
14 -2.868763 1 C s 99 2.144173 4 C py
93 -1.985827 4 C s 97 1.674704 4 C s
Vector 200 Occ=0.000000D+00 E= 5.330818D+00
MO Center= 6.0D-01, 2.1D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.317967 6 N s 184 -2.113780 7 N s
99 1.917312 4 C py 126 -1.438522 5 O s
156 -1.265977 6 N px 130 -1.044793 5 O s
170 -0.977368 6 N dxy 186 -0.970891 7 N py
98 -0.960600 4 C px 112 0.940201 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.395929D+00
MO Center= -3.3D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.129158 1 C s 188 -2.096917 7 N s
159 1.605999 6 N s 216 -1.338673 9 H s
14 1.327004 1 C s 73 -1.266133 3 N px
6 -1.129853 1 C s 24 -1.129282 1 C dxx
85 1.121072 3 N dyy 160 -1.122532 6 N px
Vector 202 Occ=0.000000D+00 E= 5.593397D+00
MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.556342 7 N s 155 -3.776879 6 N s
159 2.944731 6 N s 25 2.657304 1 C dxy
188 -2.630022 7 N s 180 -1.904536 7 N s
97 -1.752307 4 C s 101 -1.708887 4 C s
225 1.678021 10 H s 203 -1.467712 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.759710D+00
MO Center= -3.7D-02, 1.9D-01, 8.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.628276 7 N s 159 -2.385606 6 N s
72 2.287302 3 N s 215 2.265573 9 H s
112 -2.201019 4 C dxy 65 1.726535 3 N px
152 1.606432 6 N px 225 -1.605514 10 H s
68 -1.417986 3 N s 156 1.348770 6 N px
Vector 204 Occ=0.000000D+00 E= 5.791102D+00
MO Center= 2.3D-01, 1.2D-01, 5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.186860 4 C s 114 -1.653445 4 C dyy
99 -1.457435 4 C py 126 1.431771 5 O s
156 1.370061 6 N px 12 1.357855 1 C py
82 1.224804 3 N dxx 226 -1.164607 10 H s
215 -1.145167 9 H s 160 1.133581 6 N px
Vector 205 Occ=0.000000D+00 E= 5.800291D+00
MO Center= -2.5D-01, -7.2D-01, 6.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.435131 7 N s 112 2.345263 4 C dxy
68 -1.865735 3 N s 159 1.742584 6 N s
69 -1.705551 3 N px 10 1.643009 1 C s
72 -1.560859 3 N s 83 -1.497951 3 N dxy
25 1.474418 1 C dxy 12 1.466298 1 C py
Vector 206 Occ=0.000000D+00 E= 5.962739D+00
MO Center= -2.1D-01, -6.1D-01, 6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.452332 6 N s 27 -2.176980 1 C dyy
68 1.962923 3 N s 7 1.593258 1 C px
184 -1.436535 7 N s 112 1.426289 4 C dxy
11 1.417779 1 C px 114 -1.408000 4 C dyy
69 1.285778 3 N px 72 1.290433 3 N s
Vector 207 Occ=0.000000D+00 E= 6.016544D+00
MO Center= -3.7D-02, 3.2D-01, 5.1D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.711563 3 N s 215 -3.625808 9 H s
225 3.131358 10 H s 155 -2.690763 6 N s
82 2.207255 3 N dxx 159 1.915956 6 N s
170 -1.913880 6 N dxy 72 -1.882270 3 N s
69 -1.675749 3 N px 156 -1.669888 6 N px
Vector 208 Occ=0.000000D+00 E= 6.286689D+00
MO Center= -5.9D-01, -1.4D+00, 8.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.540591 1 C dxy 37 -2.001381 2 O py
8 -1.574645 1 C py 27 1.437292 1 C dyy
54 -1.362902 2 O dxy 7 -1.246551 1 C px
93 1.248142 4 C s 155 -1.239061 6 N s
101 -1.168260 4 C s 33 1.132383 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614088D+00
MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.513847 4 C dyy 95 2.863490 4 C py
124 2.375382 5 O py 93 2.074905 4 C s
25 -1.782844 1 C dxy 143 -1.696541 5 O dyy
155 -1.697285 6 N s 126 -1.625992 5 O s
112 -1.517027 4 C dxy 128 1.476788 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841975D+00
MO Center= -4.3D-01, 1.7D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.697351 5 O dxz 142 -0.883216 5 O dxz
49 0.643496 2 O dxz 113 0.426627 4 C dxz
138 0.397088 5 O dyz 51 -0.394271 2 O dyz
55 -0.380692 2 O dxz 57 0.237164 2 O dyz
134 -0.235152 5 O dxx 144 -0.208041 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863440D+00
MO Center= -8.3D-01, -1.4D+00, 5.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.629128 2 O dxz 55 -0.986518 2 O dxz
136 -0.745397 5 O dxz 51 -0.608489 2 O dyz
142 0.399291 5 O dxz 57 0.382181 2 O dyz
26 0.349141 1 C dxz 28 -0.288497 1 C dyz
52 0.282193 2 O dzz 113 -0.248572 4 C dxz
Vector 212 Occ=0.000000D+00 E= 6.910914D+00
MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.417114 4 C dyy 126 -0.994221 5 O s
134 -0.930847 5 O dxx 95 0.880109 4 C py
139 0.870397 5 O dzz 112 -0.862313 4 C dxy
93 0.676699 4 C s 99 0.671010 4 C py
124 0.655623 5 O py 159 0.653940 6 N s
Vector 213 Occ=0.000000D+00 E= 6.930072D+00
MO Center= -9.1D-01, -2.0D+00, 1.0D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.801665 2 O dyz 57 -1.217008 2 O dyz
49 0.773890 2 O dxz 28 -0.630590 1 C dyz
55 -0.510759 2 O dxz 26 -0.443509 1 C dxz
42 -0.342662 2 O pz 84 0.269104 3 N dxz
138 -0.190262 5 O dyz 136 0.187305 5 O dxz
Vector 214 Occ=0.000000D+00 E= 7.086761D+00
MO Center= -3.4D-01, 2.3D+00, -2.5D-01, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.903389 5 O dyz 144 -1.416320 5 O dyz
115 -0.989567 4 C dyz 129 0.530148 5 O pz
136 -0.323070 5 O dxz 135 -0.311231 5 O dxy
171 0.268570 6 N dxz 139 -0.253734 5 O dzz
142 0.242088 5 O dxz 84 -0.236084 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.181813D+00
MO Center= -9.0D-01, -2.0D+00, 1.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.555724 2 O s 40 1.899651 2 O px
27 -1.664032 1 C dyy 205 -1.605874 8 H s
184 1.473756 7 N s 47 -1.072532 2 O dxx
25 1.034230 1 C dxy 6 -1.016935 1 C s
159 -0.996115 6 N s 58 -0.953059 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.295156D+00
MO Center= -6.9D-01, -4.3D-01, -2.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.136301 2 O s 126 3.117959 5 O s
41 1.492766 2 O py 128 -1.452948 5 O py
159 -1.438474 6 N s 24 -1.371473 1 C dxx
111 -1.281178 4 C dxx 114 -1.275731 4 C dyy
6 -1.157897 1 C s 25 -1.121947 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.309240D+00
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.666608 4 C dxy 135 -1.818275 5 O dxy
141 1.733004 5 O dxy 127 -1.009252 5 O px
184 -0.982992 7 N s 159 0.731857 6 N s
39 -0.672366 2 O s 151 0.672980 6 N s
64 -0.591326 3 N s 111 -0.590312 4 C dxx
Vector 218 Occ=0.000000D+00 E= 7.362112D+00
MO Center= -6.0D-01, 2.4D-01, -7.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.956983 5 O s 39 5.467185 2 O s
99 2.747388 4 C py 114 2.667484 4 C dyy
12 2.568166 1 C py 128 2.539552 5 O py
184 -1.738931 7 N s 93 1.501418 4 C s
24 -1.480949 1 C dxx 6 -1.351897 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445378D+00
MO Center= -8.9D-01, -1.8D+00, 7.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.172573 7 N s 126 2.877749 5 O s
159 -2.714345 6 N s 101 2.580075 4 C s
41 -2.468213 2 O py 54 -2.278623 2 O dxy
11 -2.246899 1 C px 14 -2.218233 1 C s
184 2.088151 7 N s 48 1.977382 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.783154D+00
MO Center= -2.8D-01, -7.7D-01, 6.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.244199 1 C s 6 5.559959 1 C s
97 3.566184 4 C s 18 -3.077311 1 C dxx
23 -3.078300 1 C dzz 21 -3.042895 1 C dyy
24 -2.963024 1 C dxx 27 -2.928010 1 C dyy
29 -2.895859 1 C dzz 93 1.781606 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874408D+00
MO Center= -1.3D-01, 1.1D+00, -9.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.036153 4 C s 93 5.448833 4 C s
159 -3.569250 6 N s 114 -3.203724 4 C dyy
188 3.094282 7 N s 108 -3.054876 4 C dyy
110 -3.016126 4 C dzz 105 -2.985433 4 C dxx
116 -2.843840 4 C dzz 111 -2.789074 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273182D+01
MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.219397 7 N s 155 -5.929699 6 N s
188 -5.047787 7 N s 180 4.951260 7 N s
159 4.472811 6 N s 151 -3.805594 6 N s
14 2.716725 1 C s 197 -2.520008 7 N dzz
192 -2.506280 7 N dxx 195 -2.448019 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281773D+01
MO Center= -9.8D-01, 1.7D-01, -1.1D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.730901 3 N s 64 6.418144 3 N s
81 -3.280557 3 N dzz 79 -3.234495 3 N dyy
76 -3.206440 3 N dxx 82 -3.057441 3 N dxx
85 -2.968951 3 N dyy 87 -2.825678 3 N dzz
72 -1.993756 3 N s 60 -1.886461 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288446D+01
MO Center= 1.0D+00, 4.3D-02, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.363446 6 N s 151 5.240475 6 N s
180 4.580668 7 N s 184 3.921317 7 N s
166 -2.563459 6 N dyy 168 -2.520086 6 N dzz
163 -2.478611 6 N dxx 172 -2.195118 6 N dyy
169 -2.127041 6 N dxx 195 -2.121470 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767289D+01
MO Center= -8.6D-01, -1.6D+00, 6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.182218 2 O s 39 6.166350 2 O s
47 -3.117955 2 O dxx 50 -3.110040 2 O dyy
52 -3.125098 2 O dzz 122 2.790888 5 O s
56 -2.643802 2 O dyy 53 -2.612320 2 O dxx
58 -2.622970 2 O dzz 43 -2.598707 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777619D+01
MO Center= -4.1D-01, 1.9D+00, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.983673 5 O s 122 6.945583 5 O s
39 -3.211943 2 O s 137 -3.131297 5 O dyy
134 -3.110181 5 O dxx 139 -3.117011 5 O dzz
99 -3.038215 4 C py 140 -2.779364 5 O dxx
145 -2.765206 5 O dzz 155 -2.704672 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579595D+01
MO Center= -1.0D-01, 1.2D+00, -9.2D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.423686 4 C s 93 5.107303 4 C s
89 -4.520666 4 C s 159 -3.994601 6 N s
111 -3.371335 4 C dxx 116 -3.359243 4 C dzz
114 -3.266400 4 C dyy 188 3.236086 7 N s
110 -2.848750 4 C dzz 105 -2.755757 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588082D+01
MO Center= -2.8D-01, -8.9D-01, 7.8D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.864353 1 C s 6 5.271543 1 C s
2 -4.532458 1 C s 97 3.492527 4 C s
29 -3.336925 1 C dzz 27 -3.235913 1 C dyy
24 -3.166843 1 C dxx 23 -2.860066 1 C dzz
18 -2.740419 1 C dxx 21 -2.727150 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.024853D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.952005 7 N s 180 4.257069 7 N s
188 -3.737339 7 N s 176 -3.546671 7 N s
68 3.304689 3 N s 155 3.112248 6 N s
151 2.571032 6 N s 201 -2.208509 7 N dyy
203 -2.147978 7 N dzz 175 2.111140 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118104D+01
MO Center= 7.5D-01, 5.1D-02, 1.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.264644 6 N s 184 -6.920701 7 N s
188 5.268483 7 N s 159 -4.893941 6 N s
68 3.955474 3 N s 147 -3.228319 6 N s
151 3.146981 6 N s 180 -2.749973 7 N s
176 2.660461 7 N s 101 2.635921 4 C s
Vector 231 Occ=0.000000D+00 E= 5.136670D+01
MO Center= -4.2D-01, 2.9D-01, -4.2D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.087766 3 N s 155 -4.447558 6 N s
64 4.111132 3 N s 159 3.999266 6 N s
60 -3.841965 3 N s 82 -2.915630 3 N dxx
72 -2.880751 3 N s 85 -2.728257 3 N dyy
151 -2.556298 6 N s 87 -2.543530 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707379D+01
MO Center= -5.8D-01, 6.2D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.744423 5 O s 122 3.980702 5 O s
39 3.621124 2 O s 118 -3.375795 5 O s
35 3.352657 2 O s 31 -2.732168 2 O s
117 2.112567 5 O s 140 -1.989686 5 O dxx
145 -1.986074 5 O dzz 43 -1.972332 2 O s
Vector 233 Occ=0.000000D+00 E= 6.741801D+01
MO Center= -7.0D-01, -3.5D-01, -3.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.864579 2 O s 126 -5.867781 5 O s
35 3.979900 2 O s 31 -3.403376 2 O s
184 -3.079291 7 N s 122 -3.046948 5 O s
118 2.745171 5 O s 99 2.718621 4 C py
155 2.561547 6 N s 30 2.118697 2 O s
center of mass
--------------
x = -0.19914523 y = 0.11175349 z = 0.01972572
moments of inertia (a.u.)
------------------
795.764101429115 -71.403496544396 -25.010951545810
-71.403496544396 249.786010089009 66.307634348397
-25.010951545810 66.307634348397 1026.048341717687
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.050496 5.141891 5.141891 -10.334279
1 0 1 0 -1.303221 -2.754186 -2.754186 4.205151
1 0 0 1 0.113761 -0.528259 -0.528259 1.170279
2 2 0 0 -25.470824 -80.843671 -80.843671 136.216518
2 1 1 0 2.276087 -18.195619 -18.195619 38.667326
2 1 0 1 0.162204 -6.676406 -6.676406 13.515017
2 0 2 0 -33.128176 -221.563810 -221.563810 409.999443
2 0 1 1 0.489587 17.342658 17.342658 -34.195730
2 0 0 2 -30.195987 -17.672600 -17.672600 5.149213
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.559156 -1.841373 0.159440 0.000593 -0.001150 0.000107
2 O -1.752543 -4.056708 0.205900 0.000391 0.000534 -0.000142
3 N -1.898125 0.326755 -0.211655 0.001477 0.000598 -0.000068
4 C -0.190926 2.352396 -0.190734 -0.001035 -0.000150 0.000069
5 O -0.631942 4.569594 -0.486772 0.000081 0.000341 -0.000434
6 N 2.046559 1.136387 0.246210 0.000135 0.000524 0.000312
7 N 1.819926 -1.471627 0.429958 -0.000841 -0.000878 -0.000192
8 H -0.512929 -5.359370 0.495872 -0.000176 -0.000043 0.000001
9 H -3.777951 0.497282 -0.428759 -0.000987 0.000105 0.000274
10 H 3.754455 1.957407 0.286325 0.000362 0.000120 0.000074
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.36 |
----------------------------------------
| WALL | 0.01 | 14.38 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 23 -392.70913585 -3.0D-05 0.00096 0.00030 0.00641 0.01654 2398.8
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 1.33181 -0.00054
2 Stretch 1 3 1.36270 0.00072
3 Stretch 1 7 1.28209 -0.00066
4 Stretch 2 8 0.96387 -0.00008
5 Stretch 3 4 1.40189 -0.00038
6 Stretch 3 9 1.00543 0.00096
7 Stretch 4 5 1.20649 0.00037
8 Stretch 4 6 1.36728 0.00036
9 Stretch 6 7 1.38871 0.00078
10 Stretch 6 10 1.00301 0.00038
11 Bend 1 2 8 108.04462 0.00014
12 Bend 1 3 4 107.91243 0.00033
13 Bend 1 3 9 127.33502 -0.00018
14 Bend 1 7 6 103.21757 -0.00003
15 Bend 2 1 3 119.81616 -0.00012
16 Bend 2 1 7 126.71933 0.00008
17 Bend 3 1 7 113.46438 0.00004
18 Bend 3 4 5 128.16359 0.00014
19 Bend 3 4 6 101.50955 -0.00018
20 Bend 4 3 9 124.74055 -0.00015
21 Bend 4 6 7 113.87665 -0.00017
22 Bend 4 6 10 125.45194 0.00010
23 Bend 5 4 6 130.32685 0.00004
24 Bend 7 6 10 120.45159 0.00006
25 Torsion 1 3 4 5 178.99243 -0.00012
26 Torsion 1 3 4 6 -0.98556 -0.00011
27 Torsion 1 7 6 4 -1.32344 -0.00007
28 Torsion 1 7 6 10 -176.22314 0.00001
29 Torsion 2 1 3 4 -179.62711 0.00007
30 Torsion 2 1 3 9 1.59502 0.00006
31 Torsion 2 1 7 6 -179.52670 -0.00000
32 Torsion 3 1 2 8 -179.65723 0.00001
33 Torsion 3 1 7 6 0.60771 -0.00000
34 Torsion 3 4 6 7 1.43384 0.00010
35 Torsion 3 4 6 10 176.03556 0.00002
36 Torsion 4 3 1 7 0.24872 0.00007
37 Torsion 5 4 3 9 -2.19008 -0.00011
38 Torsion 5 4 6 7 -178.54346 0.00012
39 Torsion 5 4 6 10 -3.94175 0.00003
40 Torsion 6 4 3 9 177.83192 -0.00009
41 Torsion 7 1 2 8 0.48487 0.00001
42 Torsion 7 1 3 9 -178.52915 0.00006
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2400.1
Time prior to 1st pass: 2400.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7091341641 -6.95D+02 7.42D-05 6.74D-05 2407.1
d= 0,ls=0.0,diis 2 -392.7091437535 -9.59D-06 9.33D-06 2.20D-06 2414.0
d= 0,ls=0.0,diis 3 -392.7091440966 -3.43D-07 2.11D-06 1.20D-06 2420.9
Total DFT energy = -392.709144096589
One electron energy = -1134.680193153835
Coulomb energy = 489.004948113903
Exchange-Corr. energy = -49.824553641360
Nuclear repulsion energy = 302.790654584703
Numeric. integr. density = 51.999986496987
Total iterative time = 20.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970469D+01
MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025291 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960209D+01
MO Center= -3.3D-01, 2.4D+00, -2.6D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464456 5 O s
126 0.029968 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482366D+01
MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458878 6 N s
155 0.039726 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481978D+01
MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458887 3 N s
68 0.038233 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479206D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458861 7 N s
184 0.041135 7 N s 188 -0.029072 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069532D+01
MO Center= -3.0D-01, -9.7D-01, 8.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566483 1 C s 2 0.453217 1 C s
10 0.069995 1 C s 6 0.028083 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069090D+01
MO Center= -1.0D-01, 1.2D+00, -1.0D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566502 4 C s 89 0.453284 4 C s
97 0.068559 4 C s 93 0.026724 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260844D+00
MO Center= -4.7D-01, -1.4D+00, 9.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.405727 2 O s 39 0.251053 2 O s
6 0.211895 1 C s 64 0.153283 3 N s
180 0.142219 7 N s 31 -0.138519 2 O s
151 0.127939 6 N s 10 0.099442 1 C s
93 0.090293 4 C s 30 -0.089167 2 O s
Vector 9 Occ=2.000000D+00 E=-1.209567D+00
MO Center= -1.2D-01, 1.5D-01, 1.6D-05, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.272418 2 O s 151 -0.231406 6 N s
122 -0.223582 5 O s 93 -0.209693 4 C s
39 0.197205 2 O s 126 -0.172751 5 O s
64 -0.166220 3 N s 180 -0.131550 7 N s
97 -0.096601 4 C s 31 -0.093039 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147291D+00
MO Center= -2.9D-02, 1.2D+00, -9.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397081 5 O s 126 0.263974 5 O s
180 -0.198548 7 N s 151 -0.163327 6 N s
118 -0.136744 5 O s 35 0.124877 2 O s
93 0.115692 4 C s 95 0.113594 4 C py
91 0.096348 4 C py 6 -0.089534 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047750D+00
MO Center= -3.3D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419457 3 N s 151 -0.234765 6 N s
68 0.183879 3 N s 180 -0.173526 7 N s
60 -0.144077 3 N s 155 -0.124368 6 N s
184 -0.098670 7 N s 59 -0.092820 3 N s
147 0.082775 6 N s 7 -0.075204 1 C px
Vector 12 Occ=2.000000D+00 E=-9.401825D-01
MO Center= 5.3D-01, 3.3D-03, 9.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302285 6 N s 180 -0.297190 7 N s
6 -0.216784 1 C s 122 -0.139855 5 O s
155 0.139625 6 N s 93 0.135268 4 C s
184 -0.119164 7 N s 35 0.112554 2 O s
147 -0.101514 6 N s 176 0.100253 7 N s
Vector 13 Occ=2.000000D+00 E=-7.759787D-01
MO Center= -2.0D-01, -3.9D-01, 4.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.212749 4 C s 37 -0.179257 2 O py
66 0.154003 3 N py 152 -0.139945 6 N px
6 -0.136822 1 C s 7 0.130168 1 C px
33 -0.120740 2 O py 41 -0.117615 2 O py
225 -0.116930 10 H s 151 -0.114746 6 N s
Vector 14 Occ=2.000000D+00 E=-7.559877D-01
MO Center= -3.0D-01, -1.7D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.237499 1 C s 180 -0.168146 7 N s
65 0.156336 3 N px 93 0.151853 4 C s
215 -0.145428 9 H s 37 0.142486 2 O py
64 -0.139046 3 N s 152 -0.129256 6 N px
68 -0.115566 3 N s 153 0.113596 6 N py
Vector 15 Occ=2.000000D+00 E=-6.630956D-01
MO Center= -2.9D-01, -4.3D-01, 3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.198514 1 C py 66 -0.157234 3 N py
93 -0.150511 4 C s 182 0.147092 7 N py
153 -0.142771 6 N py 4 0.128683 1 C py
37 -0.128734 2 O py 65 0.127791 3 N px
126 0.124438 5 O s 215 -0.120396 9 H s
Vector 16 Occ=2.000000D+00 E=-6.350108D-01
MO Center= -1.2D-01, -6.4D-01, 7.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.213917 2 O py 153 -0.163171 6 N py
66 0.146882 3 N py 33 0.143805 2 O py
41 0.142649 2 O py 205 -0.133244 8 H s
8 -0.124543 1 C py 94 -0.114224 4 C px
93 0.113427 4 C s 149 -0.106995 6 N py
Vector 17 Occ=2.000000D+00 E=-5.988600D-01
MO Center= -2.5D-03, 3.2D-01, -4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.206841 6 N px 65 0.191410 3 N px
94 -0.147638 4 C px 225 0.148218 10 H s
148 0.138583 6 N px 215 -0.134653 9 H s
61 0.126969 3 N px 9 -0.109423 1 C pz
156 0.109870 6 N px 96 -0.102921 4 C pz
Vector 18 Occ=2.000000D+00 E=-5.941636D-01
MO Center= -8.2D-02, -1.1D-02, 2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.156751 1 C pz 67 0.152420 3 N pz
38 0.135732 2 O pz 154 0.131863 6 N pz
94 -0.125621 4 C px 152 0.124357 6 N px
71 0.120699 3 N pz 183 0.119457 7 N pz
42 0.116604 2 O pz 65 0.108241 3 N px
Vector 19 Occ=2.000000D+00 E=-5.334460D-01
MO Center= -5.0D-01, 7.3D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265084 5 O s 124 0.250993 5 O py
36 0.223799 2 O px 122 0.205907 5 O s
120 0.177735 5 O py 40 0.173965 2 O px
95 -0.173969 4 C py 128 0.159640 5 O py
32 0.152608 2 O px 93 -0.146276 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119948D-01
MO Center= -4.1D-01, -4.7D-01, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.300690 2 O pz 42 0.263480 2 O pz
34 0.200909 2 O pz 96 -0.182449 4 C pz
125 -0.149309 5 O pz 154 -0.133308 6 N pz
129 -0.127287 5 O pz 9 0.116923 1 C pz
92 -0.115030 4 C pz 158 -0.113466 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.111158D-01
MO Center= -4.4D-01, -2.5D-01, -2.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.269986 2 O px 40 0.211486 2 O px
39 -0.199962 2 O s 124 -0.186644 5 O py
32 0.183984 2 O px 126 -0.154590 5 O s
122 -0.134622 5 O s 95 0.132494 4 C py
120 -0.132778 5 O py 35 -0.128898 2 O s
Vector 22 Occ=2.000000D+00 E=-4.294935D-01
MO Center= 2.1D-01, 4.0D-01, 1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.224917 5 O pz 183 -0.216822 7 N pz
129 0.190757 5 O pz 154 -0.182994 6 N pz
187 -0.178218 7 N pz 38 0.159144 2 O pz
158 -0.154114 6 N pz 121 0.150617 5 O pz
42 0.146162 2 O pz 179 -0.140110 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.258962D-01
MO Center= 7.9D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253320 7 N s 181 0.252142 7 N px
185 0.213625 7 N px 184 0.212344 7 N s
177 0.177203 7 N px 182 -0.172635 7 N py
186 -0.152043 7 N py 6 -0.140875 1 C s
123 0.138754 5 O px 151 -0.128983 6 N s
Vector 24 Occ=2.000000D+00 E=-3.942125D-01
MO Center= -5.3D-01, 1.0D-01, -4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323706 3 N pz 71 0.296679 3 N pz
63 0.207902 3 N pz 154 -0.174991 6 N pz
38 -0.173734 2 O pz 42 -0.163001 2 O pz
158 -0.160386 6 N pz 125 -0.133553 5 O pz
34 -0.116193 2 O pz 129 -0.115521 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.569518D-01
MO Center= -1.1D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.364211 5 O px 127 0.331207 5 O px
119 0.247235 5 O px 184 -0.146720 7 N s
159 -0.144523 6 N s 112 0.143704 4 C dxy
66 0.127602 3 N py 182 0.108210 7 N py
153 -0.093892 6 N py 152 0.089641 6 N px
Vector 26 Occ=2.000000D+00 E=-2.907340D-01
MO Center= 3.1D-01, 2.9D-01, 4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245389 6 N pz 154 0.236655 6 N pz
183 -0.228445 7 N pz 187 -0.224654 7 N pz
125 -0.214816 5 O pz 129 -0.199350 5 O pz
9 -0.164485 1 C pz 13 -0.155912 1 C pz
150 0.154530 6 N pz 179 -0.150453 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.161179D-02
MO Center= -6.8D-01, -2.3D+00, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.842908 4 C s 207 -1.720063 8 H s
188 1.534455 7 N s 16 -1.478504 1 C py
14 -1.423367 1 C s 72 1.222090 3 N s
217 -0.968490 9 H s 103 -0.608942 4 C py
73 -0.457388 3 N px 227 -0.440613 10 H s
Vector 28 Occ=0.000000D+00 E= 6.619777D-03
MO Center= 2.7D-01, -3.9D-01, 6.8D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.596411 8 H s 227 -1.480490 10 H s
217 -1.330121 9 H s 16 1.078199 1 C py
188 0.992492 7 N s 160 0.697285 6 N px
161 0.524721 6 N py 226 -0.521365 10 H s
73 -0.486361 3 N px 130 0.459238 5 O s
Vector 29 Occ=0.000000D+00 E= 1.169469D-02
MO Center= 2.0D-01, 4.5D-01, -2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.189274 9 H s 227 -2.183138 10 H s
188 1.982058 7 N s 14 -1.601370 1 C s
160 1.573751 6 N px 73 1.551587 3 N px
101 1.507940 4 C s 159 -1.485940 6 N s
16 -0.945213 1 C py 216 0.777892 9 H s
Vector 30 Occ=0.000000D+00 E= 4.190402D-02
MO Center= -3.0D-01, -3.9D-01, 7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.598065 1 C pz 104 0.972777 4 C pz
75 -0.721224 3 N pz 191 -0.441854 7 N pz
160 0.427861 6 N px 16 0.362968 1 C py
73 0.290280 3 N px 226 -0.246202 10 H s
46 -0.236078 2 O pz 162 -0.230158 6 N pz
Vector 31 Occ=0.000000D+00 E= 5.161227D-02
MO Center= -8.3D-02, -4.1D-02, -1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.383614 1 C s 101 5.036344 4 C s
72 -3.444416 3 N s 188 -3.175318 7 N s
97 1.915689 4 C s 10 1.874678 1 C s
217 -1.656359 9 H s 227 -1.584870 10 H s
73 -1.468547 3 N px 159 -1.464639 6 N s
Vector 32 Occ=0.000000D+00 E= 5.991103D-02
MO Center= -1.2D+00, 8.7D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.705182 4 C py 101 3.675700 4 C s
16 -3.006163 1 C py 159 -2.667972 6 N s
72 -2.393165 3 N s 15 -2.300854 1 C px
130 2.154572 5 O s 43 -2.091445 2 O s
207 -1.936227 8 H s 10 1.468716 1 C s
Vector 33 Occ=0.000000D+00 E= 6.226241D-02
MO Center= 3.9D-01, -3.6D-01, 1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.951921 7 N s 15 -4.338866 1 C px
159 -2.829668 6 N s 72 -2.247478 3 N s
16 2.087581 1 C py 101 1.813938 4 C s
102 1.722642 4 C px 217 -1.644588 9 H s
130 -1.557119 5 O s 207 1.290906 8 H s
Vector 34 Occ=0.000000D+00 E= 7.020759D-02
MO Center= 2.0D-01, -4.0D-01, 8.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.672791 1 C pz 191 -0.558460 7 N pz
187 -0.374211 7 N pz 101 -0.358914 4 C s
104 0.360299 4 C pz 162 0.341913 6 N pz
9 0.327826 1 C pz 100 -0.273220 4 C pz
75 -0.250270 3 N pz 183 -0.243032 7 N pz
Vector 35 Occ=0.000000D+00 E= 8.417798D-02
MO Center= -3.7D-01, 3.5D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.079904 1 C pz 104 -1.759808 4 C pz
191 -0.770459 7 N pz 160 -0.533710 6 N px
100 0.459413 4 C pz 162 0.427377 6 N pz
46 -0.387570 2 O pz 75 -0.368696 3 N pz
226 0.296933 10 H s 133 0.293559 5 O pz
Vector 36 Occ=0.000000D+00 E= 9.175141D-02
MO Center= -2.7D-01, 9.6D-01, -9.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.839421 4 C pz 17 -0.913690 1 C pz
162 -0.743570 6 N pz 133 -0.655623 5 O pz
100 0.603130 4 C pz 75 -0.538596 3 N pz
191 0.491887 7 N pz 13 0.324873 1 C pz
101 0.313592 4 C s 102 -0.297063 4 C px
Vector 37 Occ=0.000000D+00 E= 9.637437D-02
MO Center= 2.5D-02, -8.0D-01, 7.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.144681 7 N s 72 6.671812 3 N s
14 5.175936 1 C s 159 4.599808 6 N s
16 -4.509345 1 C py 101 -3.726994 4 C s
207 -3.728287 8 H s 103 3.476503 4 C py
43 -3.057763 2 O s 102 2.913970 4 C px
Vector 38 Occ=0.000000D+00 E= 1.088955D-01
MO Center= -1.4D-01, 9.5D-01, -9.1D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.500353 6 N s 14 8.352649 1 C s
101 -7.769513 4 C s 102 -6.486895 4 C px
72 -3.403922 3 N s 227 3.111735 10 H s
103 3.051042 4 C py 217 -3.021909 9 H s
188 -2.674953 7 N s 15 -2.377960 1 C px
Vector 39 Occ=0.000000D+00 E= 1.177564D-01
MO Center= 7.5D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.160743 4 C s 14 -17.330325 1 C s
188 11.921869 7 N s 16 -10.577577 1 C py
159 -8.498752 6 N s 103 -7.783981 4 C py
207 -3.200804 8 H s 74 -2.795247 3 N py
190 2.719814 7 N py 161 2.610427 6 N py
Vector 40 Occ=0.000000D+00 E= 1.366912D-01
MO Center= 1.4D-01, 1.7D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.573822 6 N s 188 -1.869929 7 N s
73 -1.506106 3 N px 16 1.331373 1 C py
101 -1.226236 4 C s 160 -1.164300 6 N px
161 -1.150209 6 N py 75 1.070325 3 N pz
14 1.051232 1 C s 72 -1.053587 3 N s
Vector 41 Occ=0.000000D+00 E= 1.381003D-01
MO Center= -2.5D+00, 1.8D-01, -4.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.558507 6 N s 14 9.236840 1 C s
16 7.278292 1 C py 101 -7.240744 4 C s
73 -6.328273 3 N px 188 -5.949330 7 N s
72 -4.974645 3 N s 217 -4.965679 9 H s
103 3.330363 4 C py 160 -3.213350 6 N px
Vector 42 Occ=0.000000D+00 E= 1.440171D-01
MO Center= 1.1D+00, 4.8D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.274635 7 N s 14 7.189406 1 C s
159 -6.529795 6 N s 161 5.169794 6 N py
101 -4.279718 4 C s 190 3.719854 7 N py
160 3.556697 6 N px 227 -2.486970 10 H s
72 2.376896 3 N s 74 1.861242 3 N py
Vector 43 Occ=0.000000D+00 E= 1.528404D-01
MO Center= 1.7D+00, 5.1D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.147079 7 N s 159 -6.824984 6 N s
160 -4.422855 6 N px 190 4.215674 7 N py
227 3.427654 10 H s 73 -3.353558 3 N px
101 -3.023215 4 C s 161 2.560039 6 N py
97 -1.915172 4 C s 16 -1.902264 1 C py
Vector 44 Occ=0.000000D+00 E= 1.727259D-01
MO Center= -3.9D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.882134 4 C s 16 -12.243294 1 C py
14 -9.629803 1 C s 159 -6.663371 6 N s
10 5.283802 1 C s 103 -5.145022 4 C py
188 4.713191 7 N s 207 -4.048107 8 H s
190 3.698646 7 N py 160 -2.495746 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854572D-01
MO Center= 3.8D-01, -5.3D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.629574 4 C s 97 3.340071 4 C s
15 2.636306 1 C px 188 2.503644 7 N s
189 -2.405878 7 N px 103 2.325327 4 C py
160 2.132974 6 N px 190 2.019338 7 N py
43 1.968277 2 O s 72 1.972490 3 N s
Vector 46 Occ=0.000000D+00 E= 2.001954D-01
MO Center= 7.9D-02, -3.1D-02, -9.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.534537 4 C s 159 -6.731382 6 N s
72 -6.339693 3 N s 16 -5.940888 1 C py
14 -5.039974 1 C s 97 4.469212 4 C s
103 -4.302362 4 C py 188 2.123102 7 N s
73 -1.790750 3 N px 190 1.634830 7 N py
Vector 47 Occ=0.000000D+00 E= 2.008673D-01
MO Center= -1.6D-01, 4.0D-01, 9.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.870487 4 C s 72 -4.050597 3 N s
16 -4.003437 1 C py 159 -3.736900 6 N s
14 -3.497481 1 C s 103 -2.518721 4 C py
97 2.447368 4 C s 75 -1.842033 3 N pz
104 1.838934 4 C pz 162 -1.716803 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.078632D-01
MO Center= 6.5D-01, -8.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.849240 7 N pz 162 -2.141958 6 N pz
17 -1.150454 1 C pz 75 0.854604 3 N pz
46 -0.690072 2 O pz 159 0.623894 6 N s
187 -0.587363 7 N pz 101 0.513874 4 C s
189 -0.466078 7 N px 16 -0.458389 1 C py
Vector 49 Occ=0.000000D+00 E= 2.178111D-01
MO Center= 1.4D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.800078 1 C s 72 -8.878468 3 N s
16 5.971840 1 C py 188 -4.143694 7 N s
10 4.085069 1 C s 97 3.816862 4 C s
101 -3.344963 4 C s 206 2.991755 8 H s
159 -2.781734 6 N s 43 -1.878598 2 O s
Vector 50 Occ=0.000000D+00 E= 2.294391D-01
MO Center= -5.1D-01, 1.0D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.319966 1 C s 16 5.420926 1 C py
74 5.403837 3 N py 15 -3.839573 1 C px
102 3.578575 4 C px 101 -3.246955 4 C s
190 -3.035513 7 N py 160 2.787225 6 N px
159 -2.479115 6 N s 161 -2.286156 6 N py
Vector 51 Occ=0.000000D+00 E= 2.426192D-01
MO Center= -1.9D-01, -4.3D-01, 1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.457149 6 N s 101 -11.675710 4 C s
14 8.987112 1 C s 72 -8.278813 3 N s
16 7.416336 1 C py 190 -6.268170 7 N py
188 -4.815190 7 N s 74 4.290521 3 N py
15 -3.832485 1 C px 43 -3.625538 2 O s
Vector 52 Occ=0.000000D+00 E= 2.482115D-01
MO Center= -1.2D-01, -9.3D-01, 3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.476949 1 C s 16 8.028059 1 C py
101 -7.842316 4 C s 161 6.289263 6 N py
188 6.121200 7 N s 10 5.778678 1 C s
72 -5.589418 3 N s 159 -4.479493 6 N s
73 -2.989433 3 N px 97 2.763661 4 C s
Vector 53 Occ=0.000000D+00 E= 2.506228D-01
MO Center= -6.3D-01, -1.2D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.795588 1 C pz 46 -1.981601 2 O pz
191 -1.611162 7 N pz 75 -1.304313 3 N pz
14 1.247305 1 C s 101 -1.215968 4 C s
16 1.082519 1 C py 159 1.012641 6 N s
72 -0.750818 3 N s 133 -0.607914 5 O pz
Vector 54 Occ=0.000000D+00 E= 2.701509D-01
MO Center= -3.1D-02, 2.4D-01, 3.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.683500 1 C s 159 6.152017 6 N s
188 -5.787294 7 N s 73 -4.657872 3 N px
216 -4.217039 9 H s 226 -3.883875 10 H s
10 3.688128 1 C s 74 3.470171 3 N py
101 -2.586883 4 C s 97 2.525008 4 C s
Vector 55 Occ=0.000000D+00 E= 2.820987D-01
MO Center= -4.7D-02, 2.7D-01, -1.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.067160 7 N s 14 10.494976 1 C s
101 -9.017302 4 C s 226 4.430561 10 H s
74 4.310978 3 N py 160 -4.074910 6 N px
43 -4.015278 2 O s 73 3.957394 3 N px
216 3.684381 9 H s 161 -3.584856 6 N py
Vector 56 Occ=0.000000D+00 E= 2.935017D-01
MO Center= 2.9D-02, -5.5D-02, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.290385 7 N s 72 -12.313023 3 N s
161 8.856040 6 N py 159 -8.298826 6 N s
216 6.111314 9 H s 73 5.286319 3 N px
101 -5.164957 4 C s 190 5.047973 7 N py
102 -4.788589 4 C px 14 4.288458 1 C s
Vector 57 Occ=0.000000D+00 E= 3.040883D-01
MO Center= -6.0D-01, -4.3D-01, 6.0D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.633083 6 N s 188 -6.918738 7 N s
72 5.925391 3 N s 101 -4.208795 4 C s
160 -3.460459 6 N px 16 -2.838708 1 C py
45 -2.669440 2 O py 206 -2.327603 8 H s
130 -2.285315 5 O s 189 2.170487 7 N px
Vector 58 Occ=0.000000D+00 E= 3.186494D-01
MO Center= 5.0D-02, 4.8D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.802236 7 N s 159 15.480800 6 N s
190 -8.459559 7 N py 101 7.763922 4 C s
14 -6.422244 1 C s 206 -4.553148 8 H s
103 -4.117930 4 C py 43 3.929110 2 O s
161 -3.885268 6 N py 97 3.593277 4 C s
Vector 59 Occ=0.000000D+00 E= 3.207399D-01
MO Center= -3.2D-01, 1.7D+00, -2.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.261340 7 N s 159 -3.786279 6 N s
104 2.948487 4 C pz 133 -2.413668 5 O pz
17 -2.212797 1 C pz 190 2.122660 7 N py
101 -1.457359 4 C s 162 -1.372636 6 N pz
14 1.210965 1 C s 46 1.151019 2 O pz
Vector 60 Occ=0.000000D+00 E= 3.354677D-01
MO Center= 2.7D-02, 9.4D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.921615 1 C s 101 -12.977907 4 C s
188 -7.864914 7 N s 72 6.214172 3 N s
73 5.946853 3 N px 103 5.428913 4 C py
16 5.192549 1 C py 97 -3.890754 4 C s
216 3.183055 9 H s 161 3.137254 6 N py
Vector 61 Occ=0.000000D+00 E= 3.397061D-01
MO Center= -5.5D-02, 1.3D+00, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.210626 6 N s 188 -30.966947 7 N s
14 17.038414 1 C s 101 -16.957248 4 C s
190 -9.514134 7 N py 103 8.414053 4 C py
161 -7.446372 6 N py 97 -6.015995 4 C s
16 5.560627 1 C py 73 4.540052 3 N px
Vector 62 Occ=0.000000D+00 E= 3.492172D-01
MO Center= 4.6D-02, 1.1D+00, -7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.918651 6 N s 188 -14.884912 7 N s
14 10.500553 1 C s 101 -10.384942 4 C s
160 -9.012779 6 N px 73 -7.612857 3 N px
161 -6.062854 6 N py 103 5.799323 4 C py
72 -5.746569 3 N s 16 4.974487 1 C py
Vector 63 Occ=0.000000D+00 E= 3.644880D-01
MO Center= 2.1D-02, 3.5D-01, -7.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.478785 6 N s 188 -23.165264 7 N s
101 -20.850021 4 C s 14 18.377000 1 C s
16 15.650125 1 C py 72 -11.610865 3 N s
190 -10.877777 7 N py 161 -9.204625 6 N py
103 8.140157 4 C py 130 6.998504 5 O s
Vector 64 Occ=0.000000D+00 E= 3.762045D-01
MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.613868 7 N s 43 -13.085316 2 O s
101 9.602175 4 C s 159 -8.943977 6 N s
16 -6.419445 1 C py 97 5.720400 4 C s
160 5.335738 6 N px 74 -3.979480 3 N py
161 3.944312 6 N py 14 -3.863156 1 C s
Vector 65 Occ=0.000000D+00 E= 3.875644D-01
MO Center= 3.5D-03, -3.0D-01, 8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.356696 4 C s 16 -9.115925 1 C py
160 -7.812578 6 N px 188 6.699543 7 N s
14 -6.643032 1 C s 159 -6.195337 6 N s
190 5.729752 7 N py 10 5.433939 1 C s
226 5.429205 10 H s 72 -5.391387 3 N s
Vector 66 Occ=0.000000D+00 E= 4.034183D-01
MO Center= -6.4D-01, 1.2D+00, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.065977 5 O s 188 -9.984715 7 N s
74 -6.494817 3 N py 161 -5.007434 6 N py
159 4.600600 6 N s 132 -4.284824 5 O py
97 -4.239164 4 C s 101 -3.290859 4 C s
190 -3.210862 7 N py 45 -3.070417 2 O py
Vector 67 Occ=0.000000D+00 E= 4.764730D-01
MO Center= -4.6D-01, -9.7D-03, -2.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.811089 6 N s 101 -7.709146 4 C s
216 -6.568774 9 H s 73 -5.467725 3 N px
16 4.942646 1 C py 188 -4.714485 7 N s
130 4.227973 5 O s 14 3.975926 1 C s
12 3.429090 1 C py 43 3.107665 2 O s
Vector 68 Occ=0.000000D+00 E= 5.054943D-01
MO Center= -2.9D-02, 3.2D-01, -1.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.199986 6 N s 188 -12.877098 7 N s
97 -11.448310 4 C s 101 -9.841566 4 C s
14 7.811271 1 C s 10 7.547850 1 C s
190 -5.375905 7 N py 130 4.352056 5 O s
74 3.906864 3 N py 226 -3.880075 10 H s
Vector 69 Occ=0.000000D+00 E= 5.216168D-01
MO Center= -2.5D-01, -6.7D-01, 6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.633551 6 N s 10 5.981766 1 C s
97 -4.822361 4 C s 188 -4.453465 7 N s
206 -3.389452 8 H s 16 -3.074537 1 C py
130 2.507921 5 O s 43 -2.454581 2 O s
101 2.447914 4 C s 190 -2.402966 7 N py
Vector 70 Occ=0.000000D+00 E= 5.375705D-01
MO Center= -1.4D-01, -2.3D-02, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.916768 4 C s 159 -4.096817 6 N s
72 -3.359541 3 N s 101 2.822707 4 C s
10 2.701065 1 C s 188 2.384553 7 N s
73 -1.628292 3 N px 190 1.593205 7 N py
93 -1.432466 4 C s 13 -1.361581 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.599541D-01
MO Center= 3.3D-02, -7.0D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.334596 1 C s 97 12.160117 4 C s
14 5.938102 1 C s 101 5.592499 4 C s
188 -5.245400 7 N s 6 -5.029224 1 C s
72 -4.840070 3 N s 43 -4.499676 2 O s
73 -4.382257 3 N px 184 -4.218628 7 N s
Vector 72 Occ=0.000000D+00 E= 5.796824D-01
MO Center= -3.3D-01, -1.4D+00, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.708800 3 N s 10 11.943721 1 C s
14 9.569052 1 C s 68 -6.122472 3 N s
16 5.820045 1 C py 206 5.621931 8 H s
74 4.709554 3 N py 12 4.546615 1 C py
97 4.054321 4 C s 216 3.686568 9 H s
Vector 73 Occ=0.000000D+00 E= 6.010522D-01
MO Center= -2.9D-01, 8.8D-02, -1.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.235386 7 N s 159 -2.168054 6 N s
14 -2.034481 1 C s 10 -1.971979 1 C s
100 -1.765585 4 C pz 13 1.386884 1 C pz
72 1.389690 3 N s 190 1.357136 7 N py
101 1.346698 4 C s 130 -1.299852 5 O s
Vector 74 Occ=0.000000D+00 E= 6.080006D-01
MO Center= 5.7D-01, -2.6D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.183155 7 N s 72 8.938991 3 N s
68 6.934696 3 N s 14 -6.723963 1 C s
16 -5.584306 1 C py 99 5.390372 4 C py
159 -5.186198 6 N s 190 5.085123 7 N py
130 -5.021194 5 O s 101 4.669067 4 C s
Vector 75 Occ=0.000000D+00 E= 6.292815D-01
MO Center= -1.8D-01, -7.0D-01, -9.4D-04, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.422220 4 C s 10 -3.103984 1 C s
188 2.691898 7 N s 159 -2.405105 6 N s
99 -2.197272 4 C py 43 1.896207 2 O s
68 -1.722943 3 N s 160 1.706239 6 N px
155 -1.679834 6 N s 72 -1.569935 3 N s
Vector 76 Occ=0.000000D+00 E= 6.317688D-01
MO Center= -1.0D-02, -3.1D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.396398 4 C s 159 -9.763390 6 N s
188 8.950829 7 N s 10 -8.027716 1 C s
99 -5.582359 4 C py 43 5.448077 2 O s
160 5.187973 6 N px 155 -4.763491 6 N s
93 -4.339761 4 C s 72 -4.179714 3 N s
Vector 77 Occ=0.000000D+00 E= 6.596520D-01
MO Center= -2.4D-01, 9.3D-01, -9.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.222253 6 N s 216 7.534880 9 H s
72 -6.416654 3 N s 73 5.956664 3 N px
226 -5.834326 10 H s 102 -5.595019 4 C px
101 -4.740020 4 C s 161 4.486638 6 N py
97 -4.288618 4 C s 98 -4.172037 4 C px
Vector 78 Occ=0.000000D+00 E= 6.630989D-01
MO Center= 7.6D-02, -2.5D-01, 5.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.898979 4 C s 11 -6.225193 1 C px
72 -5.532218 3 N s 184 5.023589 7 N s
43 -3.134770 2 O s 188 3.099685 7 N s
93 -2.848916 4 C s 39 -2.733347 2 O s
189 -2.535864 7 N px 98 2.511772 4 C px
Vector 79 Occ=0.000000D+00 E= 6.933851D-01
MO Center= -1.8D-01, -5.5D-01, 7.6D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -1.513854 6 N s 72 1.406631 3 N s
100 -1.365507 4 C pz 26 0.911625 1 C dxz
97 -0.814548 4 C s 162 0.816879 6 N pz
14 -0.778661 1 C s 75 0.774295 3 N pz
98 0.770105 4 C px 104 -0.743083 4 C pz
Vector 80 Occ=0.000000D+00 E= 7.226703D-01
MO Center= -5.8D-01, 4.6D-01, -6.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.578158 3 N s 155 -5.516092 6 N s
101 -4.852209 4 C s 73 4.568654 3 N px
12 -4.495485 1 C py 69 3.641658 3 N px
98 3.485764 4 C px 184 -3.410435 7 N s
159 -3.273234 6 N s 10 -3.231342 1 C s
Vector 81 Occ=0.000000D+00 E= 7.266318D-01
MO Center= 1.8D-01, 5.1D-01, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.276019 1 C py 14 -1.264615 1 C s
101 1.175036 4 C s 159 1.070965 6 N s
43 0.957977 2 O s 190 -0.915912 7 N py
162 0.884397 6 N pz 113 0.873737 4 C dxz
160 0.837748 6 N px 70 0.744044 3 N py
Vector 82 Occ=0.000000D+00 E= 7.323173D-01
MO Center= -2.3D-02, -5.0D-01, 5.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.034631 1 C s 101 -9.578649 4 C s
99 -6.781165 4 C py 72 -5.455192 3 N s
184 4.875223 7 N s 130 4.525586 5 O s
16 3.888158 1 C py 12 -2.945191 1 C py
161 2.904029 6 N py 126 2.808985 5 O s
Vector 83 Occ=0.000000D+00 E= 7.348196D-01
MO Center= -2.5D-01, 1.2D+00, -2.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.218275 4 C s 101 8.482429 4 C s
130 -6.755951 5 O s 10 5.108802 1 C s
98 -5.102934 4 C px 14 -4.800384 1 C s
99 4.658333 4 C py 16 -3.823608 1 C py
160 -3.828403 6 N px 132 3.428144 5 O py
Vector 84 Occ=0.000000D+00 E= 7.739575D-01
MO Center= 1.5D-03, 5.9D-01, 5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.733399 6 N s 68 -1.423627 3 N s
155 -1.410789 6 N s 160 -1.350363 6 N px
101 -1.146304 4 C s 188 1.061752 7 N s
11 -0.989090 1 C px 98 -0.962958 4 C px
113 -0.956098 4 C dxz 75 -0.880943 3 N pz
Vector 85 Occ=0.000000D+00 E= 7.756348D-01
MO Center= 5.4D-01, 7.4D-02, 1.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.020078 6 N s 155 -6.710935 6 N s
101 -5.001553 4 C s 68 -4.379076 3 N s
160 -3.628554 6 N px 11 -3.535886 1 C px
73 -3.423425 3 N px 72 -3.399247 3 N s
188 3.237732 7 N s 98 -2.501033 4 C px
Vector 86 Occ=0.000000D+00 E= 8.226309D-01
MO Center= 6.2D-01, 1.8D-01, 9.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.465772 4 C s 188 9.971563 7 N s
159 -8.642900 6 N s 10 7.712185 1 C s
68 -6.172589 3 N s 43 -6.049951 2 O s
161 5.308629 6 N py 226 -4.684252 10 H s
160 4.637433 6 N px 156 3.609061 6 N px
Vector 87 Occ=0.000000D+00 E= 8.315162D-01
MO Center= 2.4D-01, -1.5D-01, 1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.099463 3 N s 97 -1.675549 4 C s
10 -1.611445 1 C s 159 1.433910 6 N s
162 -1.216561 6 N pz 188 -1.193390 7 N s
187 -1.178016 7 N pz 72 -1.115513 3 N s
191 1.071670 7 N pz 161 -1.018629 6 N py
Vector 88 Occ=0.000000D+00 E= 8.373292D-01
MO Center= -2.7D-01, -1.3D-02, -5.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.458131 3 N s 72 -10.648847 3 N s
188 8.555263 7 N s 184 -7.334063 7 N s
73 -4.991953 3 N px 155 -4.516763 6 N s
160 -4.118991 6 N px 64 -3.544006 3 N s
226 3.482714 10 H s 130 3.323580 5 O s
Vector 89 Occ=0.000000D+00 E= 8.461753D-01
MO Center= 7.0D-01, -4.5D-01, 1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.550718 6 N s 188 -18.141187 7 N s
14 10.484009 1 C s 10 9.502012 1 C s
101 -9.138844 4 C s 160 -6.620776 6 N px
155 -6.166888 6 N s 73 -4.567100 3 N px
72 -3.568108 3 N s 161 -3.457843 6 N py
Vector 90 Occ=0.000000D+00 E= 8.577808D-01
MO Center= 4.8D-01, -2.0D-01, 2.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.222525 7 N s 159 9.044798 6 N s
101 -5.695127 4 C s 14 4.779047 1 C s
68 4.066279 3 N s 97 -3.921690 4 C s
184 3.023164 7 N s 155 -2.790306 6 N s
161 -2.329959 6 N py 190 -2.102581 7 N py
Vector 91 Occ=0.000000D+00 E= 8.626873D-01
MO Center= -3.0D-01, -4.6D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.987777 7 N s 10 7.425287 1 C s
101 7.308469 4 C s 68 -7.124623 3 N s
184 -6.883001 7 N s 14 -6.190564 1 C s
159 -5.630630 6 N s 73 -5.420578 3 N px
12 4.454430 1 C py 16 -4.240156 1 C py
Vector 92 Occ=0.000000D+00 E= 8.700800D-01
MO Center= -3.1D-01, -9.3D-01, 7.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.093517 1 C dxz 213 -0.731994 8 H pz
71 -0.615823 3 N pz 184 0.613644 7 N s
191 0.595255 7 N pz 162 -0.577979 6 N pz
188 -0.560975 7 N s 17 -0.541221 1 C pz
159 0.535133 6 N s 223 0.532458 9 H pz
Vector 93 Occ=0.000000D+00 E= 9.228214D-01
MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.210040 6 N s 159 -10.519481 6 N s
101 9.033211 4 C s 16 -7.567271 1 C py
43 -7.437571 2 O s 14 -7.394142 1 C s
188 6.020845 7 N s 97 -5.890957 4 C s
184 -5.413898 7 N s 72 5.060695 3 N s
Vector 94 Occ=0.000000D+00 E= 9.497927D-01
MO Center= -4.0D-01, -1.1D-01, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.333161 7 N s 10 -9.271573 1 C s
11 -6.972478 1 C px 155 -6.441316 6 N s
68 6.091839 3 N s 12 -5.730291 1 C py
43 -5.614013 2 O s 188 -4.596477 7 N s
185 -4.353253 7 N px 97 -4.194917 4 C s
Vector 95 Occ=0.000000D+00 E= 9.556005D-01
MO Center= 3.0D-01, -2.1D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -3.116005 7 N s 159 2.938759 6 N s
184 2.913789 7 N s 155 -1.811104 6 N s
158 -1.435186 6 N pz 71 1.383058 3 N pz
187 1.362100 7 N pz 130 1.334269 5 O s
161 -1.321560 6 N py 99 -1.216399 4 C py
Vector 96 Occ=0.000000D+00 E= 9.708426D-01
MO Center= 6.6D-01, -1.4D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.961217 6 N s 188 -17.877121 7 N s
155 -10.733831 6 N s 10 7.929241 1 C s
99 -7.683246 4 C py 14 7.367719 1 C s
101 -6.888578 4 C s 190 -6.709385 7 N py
130 6.458015 5 O s 68 -6.055234 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008086D+00
MO Center= -3.5D-01, -7.7D-01, 6.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.412157 7 N s 10 7.170204 1 C s
69 -5.625902 3 N px 97 5.270756 4 C s
68 -4.434972 3 N s 99 -4.103500 4 C py
39 -3.442716 2 O s 155 -3.248877 6 N s
159 -3.132652 6 N s 11 3.110550 1 C px
Vector 98 Occ=0.000000D+00 E= 1.031079D+00
MO Center= -3.8D-02, 2.0D-01, 1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.333895 1 C dyz 71 -1.191345 3 N pz
158 -1.099027 6 N pz 115 0.784956 4 C dyz
156 0.724162 6 N px 100 0.649678 4 C pz
13 0.582785 1 C pz 187 0.580814 7 N pz
223 0.476218 9 H pz 191 -0.447657 7 N pz
Vector 99 Occ=0.000000D+00 E= 1.064139D+00
MO Center= 1.7D-02, 1.1D-01, 2.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.662945 2 O s 101 -5.328666 4 C s
97 -4.578889 4 C s 126 -4.540738 5 O s
99 4.417679 4 C py 39 -4.340247 2 O s
16 3.502649 1 C py 155 3.175035 6 N s
93 3.105529 4 C s 14 3.047492 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071748D+00
MO Center= -9.4D-02, 5.1D-01, -5.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -6.014331 5 O s 99 5.871143 4 C py
43 -5.329525 2 O s 126 -3.290765 5 O s
188 3.199892 7 N s 128 3.048819 5 O py
160 -2.759869 6 N px 68 2.719142 3 N s
12 -2.529478 1 C py 226 2.422829 10 H s
Vector 101 Occ=0.000000D+00 E= 1.092150D+00
MO Center= -4.5D-01, -3.0D-02, 8.4D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.804104 7 N s 188 3.918938 7 N s
159 -3.251441 6 N s 11 -3.007297 1 C px
101 2.578507 4 C s 97 2.565631 4 C s
156 2.557259 6 N px 68 -2.407478 3 N s
43 -2.071365 2 O s 185 -2.034818 7 N px
Vector 102 Occ=0.000000D+00 E= 1.099413D+00
MO Center= -6.1D-01, -5.3D-01, -5.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.605474 7 N s 184 7.538296 7 N s
101 7.098845 4 C s 159 -7.083041 6 N s
14 -5.208391 1 C s 43 -5.216379 2 O s
11 -5.054892 1 C px 16 -4.769423 1 C py
68 -4.380275 3 N s 97 4.270167 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113120D+00
MO Center= -5.1D-01, -5.0D-01, -2.0D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.940481 7 N s 10 -6.924845 1 C s
101 -5.484927 4 C s 14 4.529147 1 C s
69 4.499854 3 N px 97 4.503091 4 C s
16 3.979001 1 C py 188 -3.260683 7 N s
103 2.821433 4 C py 185 -2.718847 7 N px
Vector 104 Occ=0.000000D+00 E= 1.152020D+00
MO Center= -7.5D-01, -1.3D+00, 7.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.864353 2 O pz 71 1.371431 3 N pz
17 1.220917 1 C pz 46 -1.164649 2 O pz
115 0.966536 4 C dyz 100 -0.805295 4 C pz
26 0.782492 1 C dxz 38 -0.631707 2 O pz
133 0.579944 5 O pz 158 0.574232 6 N pz
Vector 105 Occ=0.000000D+00 E= 1.181929D+00
MO Center= -4.8D-01, 7.2D-01, -9.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.274284 2 O s 184 -6.494025 7 N s
11 4.667335 1 C px 126 4.204248 5 O s
130 -3.669106 5 O s 12 3.320103 1 C py
14 2.242543 1 C s 155 2.190125 6 N s
72 2.151077 3 N s 226 -2.068083 10 H s
Vector 106 Occ=0.000000D+00 E= 1.201245D+00
MO Center= -3.6D-01, -1.4D-01, -1.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.339626 4 C s 68 -12.935599 3 N s
155 -8.824438 6 N s 184 8.227825 7 N s
11 -6.561678 1 C px 99 -5.669487 4 C py
72 -5.553631 3 N s 69 -4.963367 3 N px
156 4.341355 6 N px 12 3.313951 1 C py
Vector 107 Occ=0.000000D+00 E= 1.217814D+00
MO Center= -1.3D-01, 1.2D+00, 1.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.458324 1 C s 97 2.187043 4 C s
157 -2.169094 6 N py 68 -2.154291 3 N s
184 -1.935818 7 N s 12 1.579602 1 C py
6 -1.435584 1 C s 129 1.405985 5 O pz
74 1.384157 3 N py 29 -1.256673 1 C dzz
Vector 108 Occ=0.000000D+00 E= 1.224557D+00
MO Center= -1.1D-01, 8.8D-01, -2.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.948812 1 C s 68 -3.039221 3 N s
157 -2.187226 6 N py 188 -2.192524 7 N s
6 -1.971949 1 C s 29 -1.940026 1 C dzz
97 1.927928 4 C s 74 1.847334 3 N py
12 1.836621 1 C py 14 1.754829 1 C s
Vector 109 Occ=0.000000D+00 E= 1.248019D+00
MO Center= 1.3D-01, 1.2D+00, -4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.939584 7 N s 157 -2.535242 6 N py
14 -2.462877 1 C s 184 -2.465615 7 N s
101 2.430616 4 C s 68 2.210791 3 N s
126 -2.216370 5 O s 97 1.898327 4 C s
99 1.817522 4 C py 10 -1.719174 1 C s
Vector 110 Occ=0.000000D+00 E= 1.258124D+00
MO Center= 4.6D-03, 8.3D-01, -7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.352512 4 C s 101 2.704177 4 C s
10 2.541736 1 C s 72 -2.447675 3 N s
157 -2.197534 6 N py 126 -2.175519 5 O s
188 2.083456 7 N s 127 -1.725364 5 O px
39 1.615594 2 O s 12 1.571737 1 C py
Vector 111 Occ=0.000000D+00 E= 1.307312D+00
MO Center= -5.5D-01, -1.0D-01, -2.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.878271 2 O s 126 -9.590720 5 O s
159 -8.902029 6 N s 12 8.142598 1 C py
97 7.786441 4 C s 188 7.370287 7 N s
184 -6.911621 7 N s 11 5.993997 1 C px
10 -5.829817 1 C s 155 5.406991 6 N s
Vector 112 Occ=0.000000D+00 E= 1.332216D+00
MO Center= -5.2D-02, -8.6D-02, 5.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -12.703095 4 C s 10 12.627872 1 C s
12 8.831040 1 C py 159 8.766106 6 N s
188 -7.841660 7 N s 39 6.559670 2 O s
68 -6.332159 3 N s 70 5.034578 3 N py
72 -4.610492 3 N s 157 4.498273 6 N py
Vector 113 Occ=0.000000D+00 E= 1.365179D+00
MO Center= 6.3D-02, 3.2D-02, 1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 6.198455 7 N s 157 4.397008 6 N py
12 -3.493770 1 C py 98 -3.302106 4 C px
70 -3.132073 3 N py 99 -3.105690 4 C py
10 2.990600 1 C s 126 2.821275 5 O s
43 -2.547035 2 O s 97 2.230283 4 C s
Vector 114 Occ=0.000000D+00 E= 1.374723D+00
MO Center= 2.8D-01, 5.2D-02, 9.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.332065 7 N s 157 5.456123 6 N py
98 -4.255721 4 C px 12 -3.991276 1 C py
159 3.445951 6 N s 10 3.398880 1 C s
126 3.043581 5 O s 70 -2.911119 3 N py
99 -2.750942 4 C py 186 2.711088 7 N py
Vector 115 Occ=0.000000D+00 E= 1.417216D+00
MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.312338 1 C s 39 6.868627 2 O s
97 6.142015 4 C s 6 -4.844715 1 C s
11 4.207549 1 C px 184 -4.173632 7 N s
101 3.967809 4 C s 27 -3.858038 1 C dyy
24 -3.361551 1 C dxx 29 -3.078023 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.434677D+00
MO Center= -3.0D-01, -1.4D-01, -9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.071360 1 C s 99 3.827776 4 C py
126 -3.499024 5 O s 130 -1.874176 5 O s
68 1.812736 3 N s 43 -1.630332 2 O s
86 -1.627932 3 N dyz 216 -1.624834 9 H s
70 1.500245 3 N py 206 1.444564 8 H s
Vector 117 Occ=0.000000D+00 E= 1.438271D+00
MO Center= 1.2D-01, 6.6D-01, 7.7D-04, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 11.210324 4 C py 10 9.276288 1 C s
126 -9.311997 5 O s 97 7.478218 4 C s
155 6.801978 6 N s 130 -6.012020 5 O s
68 5.934672 3 N s 69 4.957208 3 N px
184 -4.432014 7 N s 101 3.480030 4 C s
Vector 118 Occ=0.000000D+00 E= 1.448637D+00
MO Center= -7.2D-01, 3.4D-01, -4.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.728883 1 C s 216 -5.811163 9 H s
73 -4.186016 3 N px 226 3.946620 10 H s
68 3.841112 3 N s 72 3.782405 3 N s
99 3.581175 4 C py 98 2.845417 4 C px
126 -2.855647 5 O s 159 -2.849637 6 N s
Vector 119 Occ=0.000000D+00 E= 1.508719D+00
MO Center= -2.6D-01, 3.3D-01, -2.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.168934 5 O s 184 8.407324 7 N s
155 -7.898384 6 N s 99 -7.758439 4 C py
159 -6.135860 6 N s 157 3.268608 6 N py
12 -3.183833 1 C py 98 3.184457 4 C px
11 -2.815106 1 C px 128 -2.701426 5 O py
Vector 120 Occ=0.000000D+00 E= 1.527864D+00
MO Center= 4.2D-02, -1.2D-01, 6.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.222422 4 C s 156 -4.630799 6 N px
101 4.110299 4 C s 93 -3.900256 4 C s
10 3.879189 1 C s 98 -3.712957 4 C px
72 -3.566693 3 N s 114 -3.163766 4 C dyy
111 -3.142754 4 C dxx 130 -3.021123 5 O s
Vector 121 Occ=0.000000D+00 E= 1.560539D+00
MO Center= -1.3D-01, 5.4D-01, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -6.928221 6 N s 126 6.472707 5 O s
101 5.754627 4 C s 70 5.631662 3 N py
97 5.064801 4 C s 188 4.928044 7 N s
93 -4.692928 4 C s 11 -4.582617 1 C px
39 -4.192501 2 O s 111 -3.876835 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.571485D+00
MO Center= -3.7D-01, 3.1D-01, -6.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.610898 6 N s 126 4.496809 5 O s
70 3.814890 3 N py 97 3.751096 4 C s
188 3.594360 7 N s 101 3.497422 4 C s
14 -3.003829 1 C s 99 -2.799275 4 C py
93 -2.675900 4 C s 98 2.533658 4 C px
Vector 123 Occ=0.000000D+00 E= 1.580635D+00
MO Center= -1.0D-01, -3.7D-01, 2.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.146742 4 C s 68 -11.367042 3 N s
10 9.840158 1 C s 99 -9.659133 4 C py
72 -9.032694 3 N s 69 -7.409916 3 N px
155 -6.947827 6 N s 156 6.000353 6 N px
14 4.811026 1 C s 126 4.826547 5 O s
Vector 124 Occ=0.000000D+00 E= 1.586987D+00
MO Center= 1.1D-01, -2.2D-01, 6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.627272 4 C s 10 6.244852 1 C s
68 -5.324492 3 N s 72 -4.468056 3 N s
99 -3.339556 4 C py 69 -3.172397 3 N px
14 2.594679 1 C s 24 -1.890455 1 C dxx
73 -1.854501 3 N px 200 1.555576 7 N dxz
Vector 125 Occ=0.000000D+00 E= 1.599725D+00
MO Center= 2.4D-01, 4.0D-01, -1.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.975515 4 C s 99 -8.534332 4 C py
126 7.621207 5 O s 156 7.368390 6 N px
155 -7.266171 6 N s 188 6.635969 7 N s
159 -6.534044 6 N s 10 -5.550052 1 C s
225 -5.301702 10 H s 160 5.183977 6 N px
Vector 126 Occ=0.000000D+00 E= 1.647010D+00
MO Center= 7.8D-02, -1.3D-02, 5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.975605 3 N s 155 -6.336840 6 N s
184 -5.698654 7 N s 69 4.945866 3 N px
11 4.040479 1 C px 156 4.056372 6 N px
126 -3.452600 5 O s 101 -3.360005 4 C s
215 2.967208 9 H s 64 -2.902294 3 N s
Vector 127 Occ=0.000000D+00 E= 1.716881D+00
MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.579259 7 N dyz 173 1.493900 6 N dyz
171 1.371297 6 N dxz 187 1.275883 7 N pz
155 1.149393 6 N s 158 -1.024150 6 N pz
99 0.933239 4 C py 200 -0.855588 7 N dxz
97 -0.727494 4 C s 157 -0.720211 6 N py
Vector 128 Occ=0.000000D+00 E= 1.747451D+00
MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.476153 3 N s 12 -6.529415 1 C py
69 5.732285 3 N px 10 -4.349450 1 C s
39 -4.217828 2 O s 184 3.979004 7 N s
72 3.708148 3 N s 156 -3.465183 6 N px
155 3.201365 6 N s 97 -3.120214 4 C s
Vector 129 Occ=0.000000D+00 E= 1.827774D+00
MO Center= 1.4D-01, 2.7D-01, 3.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.326788 3 N s 97 -7.911438 4 C s
10 -5.032826 1 C s 159 4.549543 6 N s
70 -3.304793 3 N py 98 -3.031295 4 C px
155 2.958264 6 N s 184 2.808541 7 N s
188 -2.645810 7 N s 69 2.533085 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849695D+00
MO Center= -4.9D-01, -2.3D-01, -1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.614651 4 C s 55 1.198795 2 O dxz
113 -1.187541 4 C dxz 68 -1.173500 3 N s
155 -1.110560 6 N s 142 1.065280 5 O dxz
57 -0.750252 2 O dyz 26 -0.710072 1 C dxz
71 -0.712954 3 N pz 159 -0.661688 6 N s
Vector 131 Occ=0.000000D+00 E= 1.885508D+00
MO Center= -1.9D-02, 4.8D-02, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.934155 7 N s 10 -9.854589 1 C s
68 6.947883 3 N s 14 -5.927262 1 C s
69 5.342742 3 N px 101 4.863025 4 C s
11 -4.810202 1 C px 12 -4.105071 1 C py
97 -4.093416 4 C s 72 4.011957 3 N s
Vector 132 Occ=0.000000D+00 E= 1.941396D+00
MO Center= 4.0D-01, -5.6D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.369716 7 N s 155 -9.200456 6 N s
186 6.333238 7 N py 157 5.523527 6 N py
10 -5.301945 1 C s 99 -4.352663 4 C py
97 3.960732 4 C s 180 -3.772170 7 N s
188 -3.763821 7 N s 12 -3.667595 1 C py
Vector 133 Occ=0.000000D+00 E= 1.960332D+00
MO Center= -1.1D-01, 1.5D-01, 1.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.265524 3 N s 155 5.481400 6 N s
87 -2.813379 3 N dzz 12 -2.598590 1 C py
72 -2.591487 3 N s 97 -2.527556 4 C s
215 -2.251672 9 H s 64 -2.202513 3 N s
24 -2.011200 1 C dxx 27 -1.985389 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.012641D+00
MO Center= 2.4D-01, -6.6D-02, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.108434 7 N s 155 -10.097918 6 N s
11 -5.642862 1 C px 185 -4.799274 7 N px
68 -3.908873 3 N s 98 3.085872 4 C px
156 3.027876 6 N px 188 2.408272 7 N s
97 2.373900 4 C s 10 -2.330550 1 C s
Vector 135 Occ=0.000000D+00 E= 2.021579D+00
MO Center= -1.7D-01, -9.6D-02, 3.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.166521 7 N s 113 1.691655 4 C dxz
155 -1.682437 6 N s 26 -1.509000 1 C dxz
86 1.440461 3 N dyz 173 -1.138890 6 N dyz
28 1.115595 1 C dyz 202 -1.101055 7 N dyz
55 1.092866 2 O dxz 142 -0.934407 5 O dxz
Vector 136 Occ=0.000000D+00 E= 2.042054D+00
MO Center= 3.1D-01, 1.0D-01, 7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.597282 6 N s 159 -13.349523 6 N s
188 7.805386 7 N s 68 -6.748191 3 N s
101 5.414214 4 C s 72 5.172160 3 N s
14 -4.190814 1 C s 225 -4.017567 10 H s
160 3.986697 6 N px 161 3.775146 6 N py
Vector 137 Occ=0.000000D+00 E= 2.049202D+00
MO Center= -4.6D-01, -9.5D-01, 4.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.991648 6 N s 159 -4.855672 6 N s
188 2.970554 7 N s 68 -2.364698 3 N s
28 2.162569 1 C dyz 160 1.924328 6 N px
101 1.754046 4 C s 57 1.662416 2 O dyz
161 1.534590 6 N py 225 -1.515103 10 H s
Vector 138 Occ=0.000000D+00 E= 2.115755D+00
MO Center= 1.4D-01, -4.2D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.910637 3 N s 10 -4.800962 1 C s
99 3.761000 4 C py 157 -3.293634 6 N py
186 -3.019214 7 N py 159 -2.964887 6 N s
155 2.921513 6 N s 201 -2.697810 7 N dyy
184 2.608912 7 N s 185 -2.561817 7 N px
Vector 139 Occ=0.000000D+00 E= 2.142462D+00
MO Center= 4.7D-03, 1.0D-01, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.853637 9 H s 72 5.987106 3 N s
39 -5.326569 2 O s 159 5.148529 6 N s
188 -4.918164 7 N s 225 4.796734 10 H s
114 4.677439 4 C dyy 184 4.080871 7 N s
126 -3.977516 5 O s 82 -3.810902 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.174774D+00
MO Center= -2.4D-01, -5.1D-01, 6.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.791815 2 O s 184 5.232577 7 N s
205 -4.560662 8 H s 114 4.264421 4 C dyy
68 3.476406 3 N s 225 3.348170 10 H s
40 3.270587 2 O px 27 -3.089575 1 C dyy
25 -2.889151 1 C dxy 155 -2.688000 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209155D+00
MO Center= 2.1D-01, -7.7D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.954034 7 N s 188 -8.178232 7 N s
155 -6.432319 6 N s 159 4.267084 6 N s
25 3.938766 1 C dxy 68 -3.887428 3 N s
180 -3.695567 7 N s 14 3.523643 1 C s
203 -3.038647 7 N dzz 198 -2.939143 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.226965D+00
MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.736355 4 C dyz 144 2.046982 5 O dyz
129 -1.342594 5 O pz 184 -1.185540 7 N s
171 -0.938870 6 N dxz 155 0.907899 6 N s
114 0.796967 4 C dyy 26 0.738212 1 C dxz
158 0.694220 6 N pz 68 0.651554 3 N s
Vector 143 Occ=0.000000D+00 E= 2.245092D+00
MO Center= 3.6D-01, -1.7D-01, 9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.763483 7 N s 184 -5.232798 7 N s
14 -3.151283 1 C s 215 3.149644 9 H s
130 -2.711618 5 O s 12 -2.583888 1 C py
43 -2.568920 2 O s 225 2.529875 10 H s
159 -2.389346 6 N s 99 2.363070 4 C py
Vector 144 Occ=0.000000D+00 E= 2.389692D+00
MO Center= 1.5D-01, 4.9D-01, 1.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.502180 6 N s 155 -5.416023 6 N s
188 -5.334008 7 N s 39 -4.817551 2 O s
225 -4.362693 10 H s 169 3.913615 6 N dxx
72 -3.876201 3 N s 112 3.874053 4 C dxy
10 3.544367 1 C s 151 3.517135 6 N s
Vector 145 Occ=0.000000D+00 E= 2.401012D+00
MO Center= -4.7D-01, -1.0D+00, 6.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.306008 8 H s 215 -4.613048 9 H s
155 -3.669305 6 N s 68 -3.358349 3 N s
69 -3.305582 3 N px 82 3.254336 3 N dxx
39 -3.223730 2 O s 159 3.132836 6 N s
70 2.649516 3 N py 41 2.605234 2 O py
Vector 146 Occ=0.000000D+00 E= 2.548382D+00
MO Center= -2.4D-01, -9.7D-01, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.679721 2 O s 225 -4.084343 10 H s
12 3.950923 1 C py 41 3.332661 2 O py
156 2.828601 6 N px 157 2.649807 6 N py
11 2.525979 1 C px 6 -2.454924 1 C s
27 -2.387205 1 C dyy 40 2.393340 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596803D+00
MO Center= -4.2D-01, -1.2D+00, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.152169 2 O s 25 -4.167941 1 C dxy
12 3.101841 1 C py 14 2.214590 1 C s
184 2.183458 7 N s 205 -2.189648 8 H s
41 2.066651 2 O py 24 -1.979936 1 C dxx
68 -1.771758 3 N s 6 -1.704491 1 C s
Vector 148 Occ=0.000000D+00 E= 2.668805D+00
MO Center= 4.4D-02, 1.2D+00, -8.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.078423 4 C dxy 159 -3.758041 6 N s
188 2.993499 7 N s 25 2.934078 1 C dxy
126 2.668704 5 O s 14 -2.304191 1 C s
101 2.264301 4 C s 155 2.226723 6 N s
39 -2.111149 2 O s 172 -1.876778 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714648D+00
MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.033154 5 O s 99 -7.399889 4 C py
128 -6.216738 5 O py 39 -6.077597 2 O s
184 5.062068 7 N s 93 -4.634784 4 C s
12 -4.563387 1 C py 155 -4.436499 6 N s
114 -4.123205 4 C dyy 97 -3.424891 4 C s
Vector 150 Occ=0.000000D+00 E= 2.808926D+00
MO Center= -6.4D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.601509 4 C s 68 -4.483047 3 N s
14 -4.389145 1 C s 16 -4.222058 1 C py
39 3.519553 2 O s 43 -3.451397 2 O s
10 2.936021 1 C s 188 2.934046 7 N s
72 2.412757 3 N s 159 -2.410511 6 N s
Vector 151 Occ=0.000000D+00 E= 2.884527D+00
MO Center= -2.4D-01, -5.3D-01, 4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.665789 1 C pz 5 -1.178176 1 C pz
96 0.799052 4 C pz 160 -0.607295 6 N px
13 -0.574876 1 C pz 92 -0.570610 4 C pz
68 0.562671 3 N s 84 -0.517852 3 N dxz
226 0.510944 10 H s 97 -0.508234 4 C s
Vector 152 Occ=0.000000D+00 E= 2.909524D+00
MO Center= -1.9D-01, 7.3D-01, -6.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.687993 4 C pz 92 -1.146832 4 C pz
9 -0.835818 1 C pz 100 -0.753641 4 C pz
144 0.604165 5 O dyz 5 0.567648 1 C pz
115 0.482876 4 C dyz 13 0.407648 1 C pz
129 -0.406859 5 O pz 57 0.395765 2 O dyz
Vector 153 Occ=0.000000D+00 E= 3.088710D+00
MO Center= 3.4D-02, 5.3D-01, -5.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.294361 7 N s 69 5.084068 3 N px
215 4.978123 9 H s 225 -4.764309 10 H s
156 4.091532 6 N px 159 -4.049242 6 N s
188 2.640168 7 N s 11 -2.551138 1 C px
72 2.386610 3 N s 14 -2.214342 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197653D+00
MO Center= -5.7D-01, 6.1D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.476951 5 O s 39 5.271284 2 O s
43 -3.222166 2 O s 99 -2.221757 4 C py
143 -2.198193 5 O dyy 140 -2.065717 5 O dxx
145 -2.053463 5 O dzz 130 -1.862584 5 O s
184 -1.809910 7 N s 155 -1.754790 6 N s
Vector 155 Occ=0.000000D+00 E= 3.232022D+00
MO Center= -6.4D-01, -2.1D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.358306 5 O s 39 -7.175087 2 O s
12 -3.228910 1 C py 184 2.935431 7 N s
99 -2.608964 4 C py 159 2.271884 6 N s
188 -2.077352 7 N s 155 -2.046078 6 N s
53 2.022410 2 O dxx 56 1.886766 2 O dyy
Vector 156 Occ=0.000000D+00 E= 3.249086D+00
MO Center= -1.8D-01, -3.2D-01, 4.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.034660 5 O s 39 -1.575755 2 O s
20 1.542542 1 C dxz 99 -1.115061 4 C py
26 -0.991680 1 C dxz 155 -0.883404 6 N s
184 0.762371 7 N s 107 -0.698751 4 C dxz
14 0.653752 1 C s 109 -0.632617 4 C dyz
Vector 157 Occ=0.000000D+00 E= 3.273864D+00
MO Center= -2.6D-01, 5.2D-02, 1.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.647238 2 O s 126 -2.340936 5 O s
184 -2.266642 7 N s 99 2.111591 4 C py
69 1.996721 3 N px 155 1.949308 6 N s
72 1.891442 3 N s 114 -1.531440 4 C dyy
215 1.361674 9 H s 68 1.345408 3 N s
Vector 158 Occ=0.000000D+00 E= 3.291873D+00
MO Center= -1.2D-01, 5.6D-01, -3.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.046682 7 N s 99 -4.521243 4 C py
126 4.193700 5 O s 72 -4.020892 3 N s
155 -3.936967 6 N s 39 -3.762131 2 O s
68 -3.550377 3 N s 69 -3.539229 3 N px
156 3.069887 6 N px 114 2.960027 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.326888D+00
MO Center= -1.9D-01, 4.7D-01, -4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.621477 7 N s 99 -1.780153 4 C py
155 -1.720767 6 N s 126 1.563600 5 O s
39 -1.385789 2 O s 107 1.349690 4 C dxz
68 -1.317518 3 N s 157 1.296919 6 N py
72 -1.264145 3 N s 156 1.192902 6 N px
Vector 160 Occ=0.000000D+00 E= 3.400827D+00
MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.358221 4 C s 68 -3.926859 3 N s
155 -3.349595 6 N s 99 -3.287210 4 C py
184 3.094490 7 N s 10 -2.394249 1 C s
11 -2.049899 1 C px 130 1.560092 5 O s
159 -1.489625 6 N s 95 1.480355 4 C py
Vector 161 Occ=0.000000D+00 E= 3.440681D+00
MO Center= -1.6D-01, 4.9D-01, -3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.498446 4 C dyz 115 -1.225642 4 C dyz
28 -1.013004 1 C dyz 22 0.992960 1 C dyz
10 -0.929897 1 C s 26 -0.800604 1 C dxz
97 -0.728563 4 C s 184 0.714735 7 N s
20 0.612938 1 C dxz 126 0.479091 5 O s
Vector 162 Occ=0.000000D+00 E= 3.449140D+00
MO Center= -1.2D-01, -7.7D-02, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.414154 7 N s 10 4.064623 1 C s
126 -3.601026 5 O s 155 3.029095 6 N s
159 -2.019983 6 N s 11 1.928747 1 C px
39 1.922023 2 O s 99 1.749648 4 C py
12 1.681124 1 C py 101 1.637509 4 C s
Vector 163 Occ=0.000000D+00 E= 3.465384D+00
MO Center= -2.7D-01, 2.1D-01, -2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.585806 6 N s 97 3.294138 4 C s
156 2.524392 6 N px 10 2.136181 1 C s
225 -1.724103 10 H s 112 -1.703079 4 C dxy
98 1.669151 4 C px 39 1.581655 2 O s
25 -1.480956 1 C dxy 99 -1.419572 4 C py
Vector 164 Occ=0.000000D+00 E= 3.531431D+00
MO Center= -2.2D-01, 5.0D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.749366 3 N s 97 -2.639626 4 C s
112 -2.453622 4 C dxy 69 2.326920 3 N px
94 2.193146 4 C px 98 2.072869 4 C px
99 1.972906 4 C py 70 1.745033 3 N py
27 -1.555318 1 C dyy 39 1.376225 2 O s
Vector 165 Occ=0.000000D+00 E= 3.572697D+00
MO Center= 1.1D-03, 1.3D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.111741 3 N s 155 3.828679 6 N s
69 3.446391 3 N px 10 -3.126568 1 C s
68 2.994207 3 N s 215 2.889717 9 H s
126 -2.698396 5 O s 99 2.442776 4 C py
112 -2.241973 4 C dxy 184 -1.959140 7 N s
Vector 166 Occ=0.000000D+00 E= 3.620918D+00
MO Center= -1.7D-01, -3.2D-01, 4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.288004 1 C s 97 -3.419202 4 C s
70 2.962204 3 N py 99 2.264837 4 C py
215 2.090336 9 H s 69 1.722912 3 N px
184 1.674132 7 N s 7 -1.551215 1 C px
72 1.451939 3 N s 12 1.403452 1 C py
Vector 167 Occ=0.000000D+00 E= 3.662546D+00
MO Center= 2.3D-01, 9.8D-02, 6.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.200396 2 O s 184 -3.743736 7 N s
159 3.180948 6 N s 188 -2.762690 7 N s
25 -2.666262 1 C dxy 126 -2.667918 5 O s
155 2.564802 6 N s 10 2.533315 1 C s
12 2.492512 1 C py 185 1.791042 7 N px
Vector 168 Occ=0.000000D+00 E= 3.678514D+00
MO Center= -7.7D-02, -9.4D-02, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.011783 7 N s 10 4.894590 1 C s
159 4.114938 6 N s 39 3.880391 2 O s
188 -3.709198 7 N s 126 -3.480794 5 O s
155 3.108446 6 N s 12 2.962966 1 C py
25 -2.505113 1 C dxy 185 2.173028 7 N px
Vector 169 Occ=0.000000D+00 E= 3.704622D+00
MO Center= -2.2D-01, -2.2D-02, -6.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.382345 2 O s 10 -2.957696 1 C s
8 2.054283 1 C py 25 -1.899080 1 C dxy
97 -1.870630 4 C s 126 1.821922 5 O s
215 1.658118 9 H s 68 -1.603176 3 N s
95 -1.513621 4 C py 73 1.400410 3 N px
Vector 170 Occ=0.000000D+00 E= 3.756332D+00
MO Center= -2.8D-01, -2.7D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.209297 8 H pz 213 -0.710057 8 H pz
26 0.607152 1 C dxz 17 -0.315716 1 C pz
46 0.313207 2 O pz 191 0.308922 7 N pz
57 0.303773 2 O dyz 28 -0.285390 1 C dyz
20 -0.264940 1 C dxz 55 -0.259324 2 O dxz
Vector 171 Occ=0.000000D+00 E= 3.786310D+00
MO Center= -4.6D-01, 3.8D-01, -5.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 0.843912 7 N s 115 0.833113 4 C dyz
220 0.817627 9 H pz 39 -0.691491 2 O s
67 0.652332 3 N pz 10 -0.622750 1 C s
154 0.612262 6 N pz 84 0.584099 3 N dxz
159 -0.586874 6 N s 12 -0.573094 1 C py
Vector 172 Occ=0.000000D+00 E= 3.834377D+00
MO Center= -9.9D-02, -2.2D-02, 1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.206277 3 N s 97 -5.515298 4 C s
99 5.301383 4 C py 155 4.759220 6 N s
69 4.635870 3 N px 126 -4.538512 5 O s
10 -4.182674 1 C s 72 3.755465 3 N s
156 -2.882287 6 N px 12 -2.541223 1 C py
Vector 173 Occ=0.000000D+00 E= 3.930373D+00
MO Center= 3.2D-01, 3.6D-01, 2.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.603318 7 N s 97 2.938524 4 C s
39 -2.728729 2 O s 10 -2.127934 1 C s
12 -2.133343 1 C py 188 1.999383 7 N s
111 -1.883331 4 C dxx 226 -1.726564 10 H s
93 -1.693383 4 C s 112 -1.662453 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.957021D+00
MO Center= 1.0D+00, -6.1D-02, 1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.706700 4 C s 99 -1.233550 4 C py
155 -1.088604 6 N s 183 -1.083039 7 N pz
184 1.053329 7 N s 126 0.972272 5 O s
156 0.948889 6 N px 179 0.860445 7 N pz
157 0.842358 6 N py 225 -0.767080 10 H s
Vector 175 Occ=0.000000D+00 E= 4.036428D+00
MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.689898 3 N s 184 -3.150332 7 N s
155 2.975398 6 N s 99 2.314821 4 C py
11 2.056250 1 C px 12 -2.040881 1 C py
70 -1.960651 3 N py 69 1.846490 3 N px
188 -1.826998 7 N s 97 -1.643317 4 C s
Vector 176 Occ=0.000000D+00 E= 4.051941D+00
MO Center= -9.2D-01, 1.0D-01, -8.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.385246 3 N pz 67 -1.231276 3 N pz
63 0.964855 3 N pz 68 0.690583 3 N s
220 0.667453 9 H pz 183 -0.561606 7 N pz
223 -0.495767 9 H pz 187 0.443266 7 N pz
13 -0.437200 1 C pz 179 0.431059 7 N pz
Vector 177 Occ=0.000000D+00 E= 4.065283D+00
MO Center= 5.7D-02, -1.4D-01, 4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.789645 1 C dxy 39 -2.002075 2 O s
226 -1.757090 10 H s 216 1.624152 9 H s
73 1.349654 3 N px 156 1.310001 6 N px
160 1.266960 6 N px 10 1.230609 1 C s
14 1.113291 1 C s 184 1.040254 7 N s
Vector 178 Occ=0.000000D+00 E= 4.100963D+00
MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -1.207630 6 N pz 68 1.196410 3 N s
154 1.112593 6 N pz 155 1.081898 6 N s
156 -0.929063 6 N px 12 -0.900027 1 C py
97 -0.868159 4 C s 183 -0.862539 7 N pz
150 -0.855765 6 N pz 98 -0.831835 4 C px
Vector 179 Occ=0.000000D+00 E= 4.124870D+00
MO Center= 3.3D-01, 1.5D-01, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.275646 7 N s 157 2.898042 6 N py
39 -2.441571 2 O s 98 -2.183155 4 C px
12 -2.066802 1 C py 70 -1.734570 3 N py
25 1.621962 1 C dxy 186 1.530363 7 N py
82 -1.232810 3 N dxx 188 1.200413 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174100D+00
MO Center= -4.6D-01, -9.9D-01, 6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.778094 4 C py 68 3.755842 3 N s
184 -3.576251 7 N s 159 3.294778 6 N s
155 3.270620 6 N s 126 -3.099060 5 O s
97 -2.858993 4 C s 188 -2.623822 7 N s
72 1.975047 3 N s 11 1.915285 1 C px
Vector 181 Occ=0.000000D+00 E= 4.218406D+00
MO Center= 4.7D-01, 1.7D-01, 7.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.892536 6 N s 68 3.313729 3 N s
184 2.267632 7 N s 93 -2.078088 4 C s
69 2.001767 3 N px 156 -1.978498 6 N px
114 -1.964713 4 C dyy 111 -1.943851 4 C dxx
101 1.860529 4 C s 159 -1.816283 6 N s
Vector 182 Occ=0.000000D+00 E= 4.319590D+00
MO Center= -8.5D-03, -4.0D-01, 7.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.215378 3 N s 97 -3.674557 4 C s
69 2.957138 3 N px 70 -2.576830 3 N py
11 2.443920 1 C px 155 2.432584 6 N s
39 2.284436 2 O s 10 -2.251683 1 C s
72 2.022978 3 N s 98 -1.952366 4 C px
Vector 183 Occ=0.000000D+00 E= 4.329763D+00
MO Center= -4.3D-01, 1.8D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.736601 4 C s 68 -4.061617 3 N s
114 3.180784 4 C dyy 156 3.115875 6 N px
69 -3.079779 3 N px 99 -2.754346 4 C py
155 -2.713320 6 N s 184 -2.202394 7 N s
11 1.945463 1 C px 39 1.691702 2 O s
Vector 184 Occ=0.000000D+00 E= 4.867414D+00
MO Center= 5.1D-02, 3.4D-03, 4.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.346912 3 N dyz 167 0.933567 6 N dyz
86 -0.910124 3 N dyz 196 0.821880 7 N dyz
173 -0.784806 6 N dyz 202 -0.710948 7 N dyz
194 0.676480 7 N dxz 200 -0.450178 7 N dxz
13 -0.220047 1 C pz 129 -0.207717 5 O pz
Vector 185 Occ=0.000000D+00 E= 4.901613D+00
MO Center= 1.0D+00, 9.9D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.187553 6 N dxz 194 1.045481 7 N dxz
167 -0.964371 6 N dyz 171 -0.871582 6 N dxz
200 -0.713996 7 N dxz 173 0.643788 6 N dyz
196 0.552922 7 N dyz 26 -0.467997 1 C dxz
184 -0.449795 7 N s 187 0.362241 7 N pz
Vector 186 Occ=0.000000D+00 E= 4.913970D+00
MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.768546 7 N s 6 -3.251820 1 C s
24 -2.637520 1 C dxx 27 -2.128007 1 C dyy
185 -2.049711 7 N px 181 -1.956727 7 N px
68 -1.771004 3 N s 7 -1.740660 1 C px
198 1.715989 7 N dxx 11 -1.535764 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950385D+00
MO Center= 6.7D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.619911 7 N dyz 202 -1.228393 7 N dyz
194 -0.793396 7 N dxz 80 -0.626648 3 N dyz
200 0.577794 7 N dxz 86 0.562451 3 N dyz
28 0.551577 1 C dyz 187 -0.463300 7 N pz
158 0.445290 6 N pz 78 -0.377937 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.981062D+00
MO Center= 1.6D-02, 7.4D-02, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.400992 1 C s 97 -3.266989 4 C s
155 2.659374 6 N s 184 -2.606546 7 N s
93 1.648779 4 C s 66 -1.409485 3 N py
95 -1.327275 4 C py 39 -1.254066 2 O s
186 -1.226700 7 N py 83 -1.217404 3 N dxy
Vector 189 Occ=0.000000D+00 E= 4.994433D+00
MO Center= 3.4D-01, 3.3D-01, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.316301 6 N dyz 10 1.133599 1 C s
173 -1.074733 6 N dyz 80 -1.026406 3 N dyz
86 0.872720 3 N dyz 165 0.664567 6 N dxz
97 -0.654076 4 C s 26 -0.626088 1 C dxz
171 -0.584999 6 N dxz 115 0.566983 4 C dyz
Vector 190 Occ=0.000000D+00 E= 5.022997D+00
MO Center= -8.3D-01, -2.9D-02, -7.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.642435 3 N dxz 84 -1.483271 3 N dxz
28 0.638892 1 C dyz 115 -0.574709 4 C dyz
80 -0.549145 3 N dyz 38 -0.508967 2 O pz
86 0.496373 3 N dyz 42 0.469026 2 O pz
34 0.422105 2 O pz 129 0.368362 5 O pz
Vector 191 Occ=0.000000D+00 E= 5.072141D+00
MO Center= 6.5D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.362988 6 N dxz 171 -1.289923 6 N dxz
194 -1.077783 7 N dxz 200 1.072600 7 N dxz
26 0.736828 1 C dxz 80 0.563198 3 N dyz
86 -0.524106 3 N dyz 78 0.511389 3 N dxz
10 0.507873 1 C s 68 -0.442602 3 N s
Vector 192 Occ=0.000000D+00 E= 5.091666D+00
MO Center= 1.7D-01, 3.6D-01, 2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.258689 3 N s 184 3.897242 7 N s
97 -2.660367 4 C s 10 -2.433046 1 C s
188 -2.437890 7 N s 157 2.281509 6 N py
159 2.222401 6 N s 186 1.885809 7 N py
126 1.539516 5 O s 155 -1.396091 6 N s
Vector 193 Occ=0.000000D+00 E= 5.109992D+00
MO Center= -8.6D-01, -1.7D+00, 8.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.401850 2 O pz 34 -1.136763 2 O pz
42 -0.891117 2 O pz 84 -0.776283 3 N dxz
78 0.771046 3 N dxz 46 0.434708 2 O pz
17 -0.408747 1 C pz 10 0.335380 1 C s
155 -0.317379 6 N s 13 0.306047 1 C pz
Vector 194 Occ=0.000000D+00 E= 5.119613D+00
MO Center= -5.9D-02, 4.7D-01, -2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.799111 1 C s 184 -2.695331 7 N s
155 -2.095348 6 N s 215 1.638638 9 H s
25 1.219429 1 C dxy 65 1.217355 3 N px
82 -1.053612 3 N dxx 185 0.949907 7 N px
97 0.943485 4 C s 98 0.860723 4 C px
Vector 195 Occ=0.000000D+00 E= 5.154471D+00
MO Center= 6.6D-01, 1.4D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.556741 3 N s 170 2.175560 6 N dxy
155 -2.031309 6 N s 157 -2.004878 6 N py
126 -1.775947 5 O s 101 -1.736567 4 C s
14 1.679570 1 C s 98 1.573946 4 C px
39 1.514540 2 O s 93 1.366640 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206066D+00
MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.488218 5 O pz 121 -1.203524 5 O pz
129 -0.886926 5 O pz 133 0.510674 5 O pz
104 -0.478117 4 C pz 171 0.461090 6 N dxz
165 -0.372854 6 N dxz 84 -0.369243 3 N dxz
78 0.305843 3 N dxz 115 -0.300631 4 C dyz
Vector 197 Occ=0.000000D+00 E= 5.228304D+00
MO Center= 1.7D-01, 3.0D-02, 5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.666408 7 N s 68 2.275519 3 N s
126 1.983125 5 O s 12 -1.943322 1 C py
170 -1.908070 6 N dxy 185 -1.815875 7 N px
83 -1.551928 3 N dxy 199 -1.513497 7 N dxy
6 -1.432882 1 C s 11 -1.390839 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277399D+00
MO Center= 7.1D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.932261 6 N s 184 -5.848538 7 N s
186 -2.433602 7 N py 39 1.969765 2 O s
12 1.946829 1 C py 159 -1.857201 6 N s
11 1.700888 1 C px 199 1.602188 7 N dxy
193 -1.325649 7 N dxy 99 1.213803 4 C py
Vector 199 Occ=0.000000D+00 E= 5.301089D+00
MO Center= -4.9D-01, -3.6D-02, -2.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.663319 6 N s 188 3.474852 7 N s
101 3.336300 4 C s 68 3.083160 3 N s
83 3.020179 3 N dxy 155 2.960948 6 N s
14 -2.880030 1 C s 99 2.175295 4 C py
93 -1.981300 4 C s 97 1.675630 4 C s
Vector 200 Occ=0.000000D+00 E= 5.330302D+00
MO Center= 5.9D-01, 2.1D-01, 9.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.299392 6 N s 184 -2.125436 7 N s
99 1.896456 4 C py 126 -1.430596 5 O s
156 -1.259180 6 N px 130 -1.031763 5 O s
170 -0.982033 6 N dxy 98 -0.964779 4 C px
186 -0.955758 7 N py 112 0.949739 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.396387D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.122323 1 C s 188 -2.098887 7 N s
159 1.617027 6 N s 216 -1.342874 9 H s
14 1.312941 1 C s 73 -1.270819 3 N px
160 -1.134700 6 N px 6 -1.126481 1 C s
24 -1.130879 1 C dxx 85 1.110129 3 N dyy
Vector 202 Occ=0.000000D+00 E= 5.594500D+00
MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.553985 7 N s 155 -3.777408 6 N s
159 2.960883 6 N s 25 2.665050 1 C dxy
188 -2.647883 7 N s 180 -1.907362 7 N s
97 -1.760995 4 C s 101 -1.711842 4 C s
225 1.679521 10 H s 203 -1.468640 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.761317D+00
MO Center= -3.0D-02, 1.9D-01, 9.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.623115 7 N s 159 -2.397207 6 N s
72 2.293743 3 N s 215 2.292241 9 H s
112 -2.206813 4 C dxy 65 1.729477 3 N px
152 1.616513 6 N px 225 -1.618196 10 H s
68 -1.415206 3 N s 69 1.352797 3 N px
Vector 204 Occ=0.000000D+00 E= 5.793087D+00
MO Center= 2.3D-01, 1.2D-01, 5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.187297 4 C s 114 -1.646963 4 C dyy
99 -1.465449 4 C py 126 1.437116 5 O s
156 1.384650 6 N px 12 1.348867 1 C py
82 1.213372 3 N dxx 226 -1.164661 10 H s
160 1.136048 6 N px 215 -1.132000 9 H s
Vector 205 Occ=0.000000D+00 E= 5.801062D+00
MO Center= -2.5D-01, -7.2D-01, 6.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.452814 7 N s 112 2.344616 4 C dxy
68 -1.876979 3 N s 159 1.733220 6 N s
69 -1.711552 3 N px 10 1.643936 1 C s
72 -1.560946 3 N s 83 -1.492420 3 N dxy
12 1.475085 1 C py 25 1.467368 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.964111D+00
MO Center= -2.0D-01, -6.0D-01, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.478882 6 N s 27 -2.174295 1 C dyy
68 1.937693 3 N s 7 1.595930 1 C px
184 -1.438603 7 N s 11 1.418978 1 C px
112 1.422539 4 C dxy 114 -1.415229 4 C dyy
72 1.305374 3 N s 69 1.296745 3 N px
Vector 207 Occ=0.000000D+00 E= 6.018566D+00
MO Center= -4.5D-02, 3.2D-01, 4.9D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.728708 3 N s 215 -3.650738 9 H s
225 3.140308 10 H s 155 -2.682571 6 N s
82 2.217040 3 N dxx 159 1.928395 6 N s
170 -1.908411 6 N dxy 72 -1.881456 3 N s
69 -1.690858 3 N px 156 -1.686614 6 N px
Vector 208 Occ=0.000000D+00 E= 6.286746D+00
MO Center= -5.9D-01, -1.4D+00, 8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.541546 1 C dxy 37 -2.001260 2 O py
8 -1.574538 1 C py 27 1.440826 1 C dyy
54 -1.362796 2 O dxy 7 -1.247002 1 C px
93 1.248296 4 C s 155 -1.242082 6 N s
101 -1.166581 4 C s 33 1.132187 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614197D+00
MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.517262 4 C dyy 95 2.863531 4 C py
124 2.375721 5 O py 93 2.074927 4 C s
25 -1.783667 1 C dxy 143 -1.696775 5 O dyy
155 -1.693907 6 N s 126 -1.627824 5 O s
112 -1.511855 4 C dxy 128 1.477674 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841961D+00
MO Center= -4.3D-01, 1.7D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.699961 5 O dxz 142 -0.884598 5 O dxz
49 0.641577 2 O dxz 113 0.427562 4 C dxz
51 -0.393975 2 O dyz 138 0.395803 5 O dyz
55 -0.379538 2 O dxz 57 0.236993 2 O dyz
134 -0.232544 5 O dxx 144 -0.207274 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863496D+00
MO Center= -8.3D-01, -1.4D+00, 5.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.630421 2 O dxz 55 -0.987409 2 O dxz
136 -0.743334 5 O dxz 51 -0.610062 2 O dyz
142 0.398259 5 O dxz 57 0.383260 2 O dyz
26 0.350684 1 C dxz 28 -0.287573 1 C dyz
52 0.281052 2 O dzz 113 -0.248527 4 C dxz
Vector 212 Occ=0.000000D+00 E= 6.910945D+00
MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.419201 4 C dyy 126 -0.993599 5 O s
134 -0.931566 5 O dxx 95 0.879819 4 C py
139 0.871073 5 O dzz 112 -0.860667 4 C dxy
93 0.677340 4 C s 99 0.669646 4 C py
124 0.656002 5 O py 159 0.657104 6 N s
Vector 213 Occ=0.000000D+00 E= 6.929979D+00
MO Center= -9.1D-01, -2.0D+00, 1.0D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.800966 2 O dyz 57 -1.216317 2 O dyz
49 0.775319 2 O dxz 28 -0.631370 1 C dyz
55 -0.511693 2 O dxz 26 -0.441685 1 C dxz
42 -0.342829 2 O pz 84 0.272882 3 N dxz
138 -0.191021 5 O dyz 136 0.187473 5 O dxz
Vector 214 Occ=0.000000D+00 E= 7.086707D+00
MO Center= -3.4D-01, 2.3D+00, -2.5D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.904656 5 O dyz 144 -1.417104 5 O dyz
115 -0.990743 4 C dyz 129 0.530077 5 O pz
136 -0.323164 5 O dxz 135 -0.307347 5 O dxy
171 0.268972 6 N dxz 139 -0.251959 5 O dzz
142 0.242119 5 O dxz 84 -0.237687 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.182163D+00
MO Center= -9.0D-01, -2.0D+00, 1.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.556684 2 O s 40 1.901071 2 O px
27 -1.664485 1 C dyy 205 -1.605743 8 H s
184 1.475245 7 N s 47 -1.073261 2 O dxx
25 1.037020 1 C dxy 6 -1.017437 1 C s
159 -0.998358 6 N s 58 -0.953176 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.295138D+00
MO Center= -6.9D-01, -4.3D-01, -2.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.142787 2 O s 126 3.114155 5 O s
41 1.492573 2 O py 128 -1.451342 5 O py
159 -1.437550 6 N s 24 -1.372857 1 C dxx
111 -1.281218 4 C dxx 114 -1.272849 4 C dyy
6 -1.158721 1 C s 25 -1.122991 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.309307D+00
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.670424 4 C dxy 135 -1.819842 5 O dxy
141 1.734743 5 O dxy 127 -1.009990 5 O px
184 -0.987822 7 N s 159 0.736896 6 N s
39 -0.673755 2 O s 151 0.673519 6 N s
64 -0.591932 3 N s 111 -0.588183 4 C dxx
Vector 218 Occ=0.000000D+00 E= 7.362160D+00
MO Center= -6.0D-01, 2.4D-01, -7.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.959019 5 O s 39 5.465903 2 O s
99 2.747742 4 C py 114 2.669570 4 C dyy
12 2.568606 1 C py 128 2.541318 5 O py
184 -1.736086 7 N s 93 1.502197 4 C s
24 -1.478944 1 C dxx 6 -1.349740 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445477D+00
MO Center= -8.9D-01, -1.8D+00, 7.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.174643 7 N s 126 2.885922 5 O s
159 -2.718680 6 N s 101 2.584416 4 C s
41 -2.470440 2 O py 54 -2.278094 2 O dxy
11 -2.247203 1 C px 14 -2.223135 1 C s
184 2.090507 7 N s 48 1.977068 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.783136D+00
MO Center= -2.8D-01, -7.7D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.242280 1 C s 6 5.558631 1 C s
97 3.570354 4 C s 18 -3.076567 1 C dxx
23 -3.077578 1 C dzz 21 -3.042117 1 C dyy
24 -2.961957 1 C dxx 27 -2.926970 1 C dyy
29 -2.895222 1 C dzz 93 1.786582 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874514D+00
MO Center= -1.3D-01, 1.1D+00, -8.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.034748 4 C s 93 5.447033 4 C s
159 -3.577212 6 N s 114 -3.203727 4 C dyy
188 3.101639 7 N s 108 -3.054185 4 C dyy
110 -3.015436 4 C dzz 105 -2.984685 4 C dxx
116 -2.843323 4 C dzz 111 -2.788785 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273210D+01
MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.222602 7 N s 155 -5.932661 6 N s
188 -5.053570 7 N s 180 4.952533 7 N s
159 4.476634 6 N s 151 -3.801523 6 N s
14 2.716688 1 C s 197 -2.520823 7 N dzz
192 -2.507055 7 N dxx 195 -2.448689 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281780D+01
MO Center= -9.8D-01, 1.7D-01, -1.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.738479 3 N s 64 6.415963 3 N s
81 -3.281142 3 N dzz 79 -3.235275 3 N dyy
76 -3.207200 3 N dxx 82 -3.059860 3 N dxx
85 -2.971178 3 N dyy 87 -2.828467 3 N dzz
72 -1.991419 3 N s 60 -1.886864 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288462D+01
MO Center= 1.0D+00, 4.3D-02, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.370096 6 N s 151 5.241831 6 N s
180 4.580824 7 N s 184 3.918331 7 N s
166 -2.564936 6 N dyy 168 -2.521516 6 N dzz
163 -2.479944 6 N dxx 172 -2.197549 6 N dyy
169 -2.129513 6 N dxx 195 -2.121316 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767298D+01
MO Center= -8.6D-01, -1.6D+00, 6.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.182070 2 O s 39 6.166923 2 O s
47 -3.117887 2 O dxx 50 -3.110041 2 O dyy
52 -3.125066 2 O dzz 122 2.791126 5 O s
56 -2.643755 2 O dyy 53 -2.612341 2 O dxx
58 -2.623015 2 O dzz 43 -2.599054 2 O s
Vector 226 Occ=0.000000D+00 E= 1.777626D+01
MO Center= -4.1D-01, 1.9D+00, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.986128 5 O s 122 6.945161 5 O s
39 -3.212643 2 O s 137 -3.131290 5 O dyy
134 -3.110137 5 O dxx 139 -3.116957 5 O dzz
99 -3.042297 4 C py 140 -2.779543 5 O dxx
145 -2.765437 5 O dzz 155 -2.707405 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579710D+01
MO Center= -1.0D-01, 1.2D+00, -9.1D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.422118 4 C s 93 5.107254 4 C s
89 -4.520548 4 C s 159 -4.002644 6 N s
111 -3.371592 4 C dxx 116 -3.359301 4 C dzz
114 -3.266477 4 C dyy 188 3.242981 7 N s
110 -2.848832 4 C dzz 105 -2.755550 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588082D+01
MO Center= -2.9D-01, -8.9D-01, 7.7D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.864041 1 C s 6 5.271097 1 C s
2 -4.532227 1 C s 97 3.493231 4 C s
29 -3.336906 1 C dzz 27 -3.235523 1 C dyy
24 -3.166953 1 C dxx 23 -2.859983 1 C dzz
18 -2.740337 1 C dxx 21 -2.726965 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.025011D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.951407 7 N s 180 4.260181 7 N s
188 -3.744505 7 N s 176 -3.548508 7 N s
68 3.303834 3 N s 155 3.109218 6 N s
151 2.568387 6 N s 201 -2.209344 7 N dyy
203 -2.148809 7 N dzz 175 2.112184 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118303D+01
MO Center= 7.5D-01, 5.0D-02, 1.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.253598 6 N s 184 -6.923810 7 N s
188 5.263661 7 N s 159 -4.877765 6 N s
68 3.993556 3 N s 147 -3.219051 6 N s
151 3.135048 6 N s 180 -2.749621 7 N s
176 2.660057 7 N s 14 -2.613210 1 C s
Vector 231 Occ=0.000000D+00 E= 5.136901D+01
MO Center= -4.1D-01, 2.9D-01, -4.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.073797 3 N s 155 -4.483810 6 N s
64 4.099392 3 N s 159 4.030966 6 N s
60 -3.833962 3 N s 82 -2.911252 3 N dxx
72 -2.883523 3 N s 85 -2.724150 3 N dyy
151 -2.570744 6 N s 87 -2.540415 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707412D+01
MO Center= -5.7D-01, 6.2D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.747077 5 O s 122 3.980993 5 O s
39 3.620612 2 O s 118 -3.376213 5 O s
35 3.352112 2 O s 31 -2.731695 2 O s
117 2.112818 5 O s 140 -1.990085 5 O dxx
145 -1.986498 5 O dzz 43 -1.972407 2 O s
Vector 233 Occ=0.000000D+00 E= 6.741844D+01
MO Center= -7.0D-01, -3.5D-01, -3.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.865771 2 O s 126 -5.868986 5 O s
35 3.980387 2 O s 31 -3.403803 2 O s
184 -3.079932 7 N s 122 -3.046138 5 O s
118 2.744700 5 O s 99 2.721634 4 C py
155 2.564331 6 N s 30 2.118952 2 O s
center of mass
--------------
x = -0.19937185 y = 0.11195359 z = 0.02049355
moments of inertia (a.u.)
------------------
795.593118019904 -71.451521877555 -24.693762601144
-71.451521877555 249.678154696221 66.120058783096
-24.693762601144 66.120058783096 1026.014042214924
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.048770 5.147958 5.147958 -10.344686
1 0 1 0 -1.303056 -2.758769 -2.758769 4.214483
1 0 0 1 0.110626 -0.547942 -0.547942 1.206510
2 2 0 0 -25.472763 -80.845480 -80.845480 136.218197
2 1 1 0 2.272267 -18.205627 -18.205627 38.683520
2 1 0 1 0.184698 -6.587594 -6.587594 13.359885
2 0 2 0 -33.145590 -221.554650 -221.554650 409.963711
2 0 1 1 0.482456 17.293034 17.293034 -34.103613
2 0 0 2 -30.186629 -17.639979 -17.639979 5.093329
Line search:
step= 1.00 grad=-1.1D-05 hess= 3.0D-06 energy= -392.709144 mode=downhill
new step= 1.87 predicted energy= -392.709146
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 24
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.29693569 -0.97366554 0.08377172
2 O 8.0000 -0.92732097 -2.14658900 0.11127844
3 N 7.0000 -1.00627633 0.17377848 -0.10872814
4 C 6.0000 -0.10078918 1.24481883 -0.09916518
5 O 8.0000 -0.33321964 2.41865939 -0.25366535
6 N 7.0000 1.08275616 0.60022308 0.12712947
7 N 7.0000 0.96257521 -0.77833720 0.22512751
8 H 1.0000 -0.26973862 -2.83420570 0.26424394
9 H 1.0000 -1.99777738 0.26116728 -0.23352482
10 H 1.0000 1.98573238 1.03439848 0.15118121
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.8160939012
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3539457481 4.2225804163 1.2380469102
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2424.8
Time prior to 1st pass: 2424.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7091384911 -6.96D+02 6.51D-05 5.19D-05 2431.7
d= 0,ls=0.0,diis 2 -392.7091459920 -7.50D-06 8.36D-06 1.55D-06 2438.7
d= 0,ls=0.0,diis 3 -392.7091462500 -2.58D-07 2.33D-06 8.96D-07 2445.6
Total DFT energy = -392.709146250028
One electron energy = -1134.729061107816
Coulomb energy = 489.029508528838
Exchange-Corr. energy = -49.825687572291
Nuclear repulsion energy = 302.816093901241
Numeric. integr. density = 51.999986554385
Total iterative time = 20.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970459D+01
MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025293 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960199D+01
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464456 5 O s
126 0.029976 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482372D+01
MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458878 6 N s
155 0.039756 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481972D+01
MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560311 3 N s 60 0.458887 3 N s
68 0.038256 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479213D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458861 7 N s
184 0.041124 7 N s 188 -0.029091 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069528D+01
MO Center= -3.0D-01, -9.7D-01, 8.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566483 1 C s 2 0.453217 1 C s
10 0.069998 1 C s 6 0.028081 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069094D+01
MO Center= -1.0D-01, 1.2D+00, -9.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566502 4 C s 89 0.453283 4 C s
97 0.068546 4 C s 93 0.026725 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260870D+00
MO Center= -4.7D-01, -1.4D+00, 9.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.405223 2 O s 39 0.250736 2 O s
6 0.211923 1 C s 64 0.153508 3 N s
180 0.142581 7 N s 31 -0.138351 2 O s
151 0.128564 6 N s 10 0.099496 1 C s
93 0.090509 4 C s 30 -0.089059 2 O s
Vector 9 Occ=2.000000D+00 E=-1.209656D+00
MO Center= -1.1D-01, 1.4D-01, 1.2D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.273201 2 O s 151 -0.231791 6 N s
122 -0.222787 5 O s 93 -0.209312 4 C s
39 0.197650 2 O s 126 -0.172342 5 O s
64 -0.165913 3 N s 180 -0.131719 7 N s
97 -0.096559 4 C s 31 -0.093303 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147332D+00
MO Center= -3.0D-02, 1.2D+00, -9.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397444 5 O s 126 0.264224 5 O s
180 -0.198364 7 N s 151 -0.163113 6 N s
118 -0.136874 5 O s 35 0.124579 2 O s
93 0.116199 4 C s 95 0.113572 4 C py
91 0.096350 4 C py 6 -0.089176 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047976D+00
MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419676 3 N s 151 -0.234487 6 N s
68 0.183945 3 N s 180 -0.173058 7 N s
60 -0.144150 3 N s 155 -0.124364 6 N s
184 -0.098557 7 N s 59 -0.092867 3 N s
147 0.082699 6 N s 7 -0.075078 1 C px
Vector 12 Occ=2.000000D+00 E=-9.401911D-01
MO Center= 5.3D-01, 3.4D-03, 9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.302108 6 N s 180 -0.297363 7 N s
6 -0.216646 1 C s 122 -0.139914 5 O s
155 0.139545 6 N s 93 0.135201 4 C s
184 -0.119220 7 N s 35 0.112556 2 O s
147 -0.101458 6 N s 176 0.100304 7 N s
Vector 13 Occ=2.000000D+00 E=-7.760433D-01
MO Center= -2.0D-01, -3.7D-01, 4.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.214237 4 C s 37 -0.177769 2 O py
66 0.153114 3 N py 152 -0.141342 6 N px
6 -0.134572 1 C s 7 0.129571 1 C px
33 -0.119728 2 O py 225 -0.117775 10 H s
41 -0.116768 2 O py 151 -0.114672 6 N s
Vector 14 Occ=2.000000D+00 E=-7.562484D-01
MO Center= -3.1D-01, -1.8D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.238975 1 C s 180 -0.168386 7 N s
65 0.155366 3 N px 93 0.149561 4 C s
37 0.144245 2 O py 215 -0.144800 9 H s
64 -0.138734 3 N s 152 -0.127700 6 N px
68 -0.115137 3 N s 153 0.113869 6 N py
Vector 15 Occ=2.000000D+00 E=-6.631509D-01
MO Center= -2.9D-01, -4.2D-01, 3.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197859 1 C py 66 -0.156441 3 N py
93 -0.150066 4 C s 182 0.147651 7 N py
153 -0.143639 6 N py 4 0.128231 1 C py
37 -0.127545 2 O py 65 0.128104 3 N px
126 0.124269 5 O s 215 -0.120780 9 H s
Vector 16 Occ=2.000000D+00 E=-6.350858D-01
MO Center= -1.2D-01, -6.4D-01, 7.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.214590 2 O py 153 -0.162407 6 N py
66 0.147683 3 N py 33 0.144251 2 O py
41 0.143185 2 O py 205 -0.133369 8 H s
8 -0.125625 1 C py 93 0.114258 4 C s
94 -0.114267 4 C px 149 -0.106500 6 N py
Vector 17 Occ=2.000000D+00 E=-5.988380D-01
MO Center= 6.4D-03, 3.5D-01, -6.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.212626 6 N px 65 0.196452 3 N px
94 -0.153701 4 C px 225 0.152136 10 H s
148 0.142438 6 N px 215 -0.138275 9 H s
61 0.130310 3 N px 156 0.113339 6 N px
224 0.104619 10 H s 90 -0.103051 4 C px
Vector 18 Occ=2.000000D+00 E=-5.945412D-01
MO Center= -8.8D-02, -4.4D-02, 3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.161738 1 C pz 67 0.156287 3 N pz
38 0.138883 2 O pz 154 0.135031 6 N pz
71 0.124011 3 N pz 183 0.123043 7 N pz
42 0.119357 2 O pz 94 -0.118248 4 C px
152 0.114530 6 N px 96 0.109249 4 C pz
Vector 19 Occ=2.000000D+00 E=-5.333991D-01
MO Center= -5.0D-01, 7.3D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.264999 5 O s 124 0.250834 5 O py
36 0.224008 2 O px 122 0.205775 5 O s
120 0.177626 5 O py 40 0.174127 2 O px
95 -0.173951 4 C py 128 0.159511 5 O py
32 0.152753 2 O px 93 -0.146189 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119939D-01
MO Center= -4.1D-01, -4.7D-01, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.300482 2 O pz 42 0.263229 2 O pz
34 0.200778 2 O pz 96 -0.182168 4 C pz
125 -0.148159 5 O pz 154 -0.132817 6 N pz
129 -0.126400 5 O pz 9 0.116436 1 C pz
92 -0.114862 4 C pz 158 -0.113039 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.111021D-01
MO Center= -4.5D-01, -2.5D-01, -8.3D-04, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.269780 2 O px 40 0.211398 2 O px
39 -0.199205 2 O s 124 -0.185979 5 O py
32 0.183834 2 O px 126 -0.154301 5 O s
122 -0.134389 5 O s 95 0.132621 4 C py
120 -0.132315 5 O py 35 -0.128464 2 O s
Vector 22 Occ=2.000000D+00 E=-4.295537D-01
MO Center= 2.1D-01, 4.1D-01, 1.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.224820 5 O pz 183 -0.216987 7 N pz
129 0.190716 5 O pz 154 -0.183307 6 N pz
187 -0.178331 7 N pz 38 0.158638 2 O pz
158 -0.154309 6 N pz 121 0.150550 5 O pz
42 0.145707 2 O pz 179 -0.140212 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.259422D-01
MO Center= 7.9D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253397 7 N s 181 0.252350 7 N px
185 0.213816 7 N px 184 0.212415 7 N s
177 0.177327 7 N px 182 -0.172752 7 N py
186 -0.152151 7 N py 6 -0.140891 1 C s
123 0.138625 5 O px 151 -0.129087 6 N s
Vector 24 Occ=2.000000D+00 E=-3.942828D-01
MO Center= -5.3D-01, 1.0D-01, -4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323506 3 N pz 71 0.296256 3 N pz
63 0.207776 3 N pz 38 -0.174180 2 O pz
154 -0.174572 6 N pz 42 -0.163397 2 O pz
158 -0.159917 6 N pz 125 -0.133970 5 O pz
34 -0.116492 2 O pz 129 -0.115808 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.569398D-01
MO Center= -1.2D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.364447 5 O px 127 0.331425 5 O px
119 0.247394 5 O px 184 -0.146622 7 N s
159 -0.144968 6 N s 112 0.143892 4 C dxy
66 0.127614 3 N py 182 0.108083 7 N py
153 -0.093826 6 N py 152 0.089567 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906664D-01
MO Center= 3.1D-01, 2.9D-01, 4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245374 6 N pz 154 0.236620 6 N pz
183 -0.228501 7 N pz 187 -0.224776 7 N pz
125 -0.214938 5 O pz 129 -0.199480 5 O pz
9 -0.164525 1 C pz 13 -0.155982 1 C pz
150 0.154494 6 N pz 179 -0.150484 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.159406D-02
MO Center= -6.8D-01, -2.3D+00, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.844822 4 C s 207 -1.719728 8 H s
188 1.535758 7 N s 16 -1.478977 1 C py
14 -1.425297 1 C s 72 1.224954 3 N s
217 -0.969420 9 H s 103 -0.609458 4 C py
73 -0.458009 3 N px 227 -0.442377 10 H s
Vector 28 Occ=0.000000D+00 E= 6.646792D-03
MO Center= 2.8D-01, -3.9D-01, 6.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.597584 8 H s 227 -1.487979 10 H s
217 -1.323768 9 H s 16 1.078230 1 C py
188 1.001380 7 N s 160 0.703375 6 N px
161 0.528008 6 N py 226 -0.524509 10 H s
73 -0.480879 3 N px 130 0.459468 5 O s
Vector 29 Occ=0.000000D+00 E= 1.168856D-02
MO Center= 1.9D-01, 4.5D-01, -2.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.196312 9 H s 227 -2.180190 10 H s
188 1.984500 7 N s 14 -1.602327 1 C s
160 1.574953 6 N px 73 1.555665 3 N px
101 1.511689 4 C s 159 -1.492780 6 N s
16 -0.950265 1 C py 216 0.781795 9 H s
Vector 30 Occ=0.000000D+00 E= 4.191394D-02
MO Center= -3.0D-01, -3.9D-01, 9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.596951 1 C pz 104 0.972203 4 C pz
75 -0.727692 3 N pz 191 -0.442234 7 N pz
160 0.401155 6 N px 16 0.367532 1 C py
73 0.237106 3 N px 46 -0.234958 2 O pz
162 -0.231699 6 N pz 226 -0.232402 10 H s
Vector 31 Occ=0.000000D+00 E= 5.161556D-02
MO Center= -8.2D-02, -4.0D-02, -2.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.387882 1 C s 101 5.032623 4 C s
72 -3.444866 3 N s 188 -3.176826 7 N s
97 1.916568 4 C s 10 1.874181 1 C s
217 -1.659217 9 H s 227 -1.586405 10 H s
73 -1.470545 3 N px 159 -1.462019 6 N s
Vector 32 Occ=0.000000D+00 E= 5.991834D-02
MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.691543 4 C s 103 -3.707719 4 C py
16 -3.006985 1 C py 159 -2.676781 6 N s
72 -2.397281 3 N s 15 -2.302297 1 C px
130 2.151740 5 O s 43 -2.093141 2 O s
207 -1.936774 8 H s 10 1.469461 1 C s
Vector 33 Occ=0.000000D+00 E= 6.228469D-02
MO Center= 3.9D-01, -3.6D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.953662 7 N s 15 -4.338188 1 C px
159 -2.830955 6 N s 72 -2.240185 3 N s
16 2.084180 1 C py 101 1.817458 4 C s
102 1.724537 4 C px 217 -1.646045 9 H s
130 -1.560745 5 O s 207 1.291650 8 H s
Vector 34 Occ=0.000000D+00 E= 7.021856D-02
MO Center= 2.0D-01, -4.1D-01, 8.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.673683 1 C pz 191 -0.560666 7 N pz
187 -0.374768 7 N pz 104 0.363528 4 C pz
162 0.343423 6 N pz 9 0.328403 1 C pz
101 -0.281345 4 C s 100 -0.270667 4 C pz
75 -0.254262 3 N pz 183 -0.243297 7 N pz
Vector 35 Occ=0.000000D+00 E= 8.416431D-02
MO Center= -3.7D-01, 3.6D-01, -3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.071025 1 C pz 104 -1.751773 4 C pz
191 -0.767024 7 N pz 160 -0.492797 6 N px
100 0.464370 4 C pz 162 0.426971 6 N pz
46 -0.387646 2 O pz 75 -0.367529 3 N pz
133 0.291286 5 O pz 226 0.278764 10 H s
Vector 36 Occ=0.000000D+00 E= 9.172945D-02
MO Center= -2.7D-01, 9.6D-01, -9.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.847360 4 C pz 17 -0.920924 1 C pz
162 -0.744872 6 N pz 133 -0.657297 5 O pz
100 0.602367 4 C pz 75 -0.534120 3 N pz
191 0.496708 7 N pz 101 0.331722 4 C s
13 0.322774 1 C pz 96 0.288415 4 C pz
Vector 37 Occ=0.000000D+00 E= 9.639865D-02
MO Center= 2.5D-02, -7.9D-01, 8.3D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.165867 7 N s 72 6.670192 3 N s
14 5.189555 1 C s 159 4.614014 6 N s
16 -4.504044 1 C py 101 -3.734454 4 C s
207 -3.728704 8 H s 103 3.478244 4 C py
43 -3.055036 2 O s 102 2.917610 4 C px
Vector 38 Occ=0.000000D+00 E= 1.088977D-01
MO Center= -1.4D-01, 9.5D-01, -8.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.508518 6 N s 14 8.373281 1 C s
101 -7.783287 4 C s 102 -6.484072 4 C px
72 -3.407727 3 N s 227 3.114544 10 H s
103 3.056455 4 C py 217 -3.024659 9 H s
188 -2.683637 7 N s 15 -2.377478 1 C px
Vector 39 Occ=0.000000D+00 E= 1.177926D-01
MO Center= 7.6D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.171757 4 C s 14 -17.345987 1 C s
188 11.928135 7 N s 16 -10.590336 1 C py
159 -8.507885 6 N s 103 -7.787502 4 C py
207 -3.204791 8 H s 74 -2.798442 3 N py
190 2.722342 7 N py 161 2.613639 6 N py
Vector 40 Occ=0.000000D+00 E= 1.366634D-01
MO Center= 1.2D-01, 1.6D-01, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.703361 6 N s 188 -1.957941 7 N s
73 -1.636456 3 N px 16 1.457930 1 C py
101 -1.320074 4 C s 14 1.221778 1 C s
160 -1.206770 6 N px 161 -1.187786 6 N py
72 -1.165386 3 N s 75 1.046274 3 N pz
Vector 41 Occ=0.000000D+00 E= 1.381492D-01
MO Center= -2.5D+00, 1.7D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.616156 6 N s 14 9.124305 1 C s
16 7.285513 1 C py 101 -7.185572 4 C s
73 -6.319773 3 N px 188 -6.016589 7 N s
72 -4.981101 3 N s 217 -4.956522 9 H s
103 3.304145 4 C py 160 -3.245418 6 N px
Vector 42 Occ=0.000000D+00 E= 1.440944D-01
MO Center= 1.1D+00, 5.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.317247 1 C s 188 7.196766 7 N s
159 -6.407589 6 N s 161 5.136127 6 N py
101 -4.377653 4 C s 190 3.672954 7 N py
160 3.550885 6 N px 227 -2.497746 10 H s
72 2.318131 3 N s 74 1.868187 3 N py
Vector 43 Occ=0.000000D+00 E= 1.528009D-01
MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.186466 7 N s 159 -6.869556 6 N s
160 -4.416471 6 N px 190 4.234877 7 N py
227 3.420455 10 H s 73 -3.354056 3 N px
101 -3.027980 4 C s 161 2.579982 6 N py
16 -1.914757 1 C py 97 -1.912530 4 C s
Vector 44 Occ=0.000000D+00 E= 1.727124D-01
MO Center= -3.9D-01, -1.2D+00, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.888522 4 C s 16 -12.243215 1 C py
14 -9.628690 1 C s 159 -6.675509 6 N s
10 5.284778 1 C s 103 -5.142276 4 C py
188 4.728322 7 N s 207 -4.045446 8 H s
190 3.708127 7 N py 160 -2.497884 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854986D-01
MO Center= 3.8D-01, -5.3D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.648411 4 C s 97 3.341989 4 C s
15 2.640595 1 C px 188 2.471656 7 N s
189 -2.407832 7 N px 103 2.334582 4 C py
160 2.127787 6 N px 190 2.010173 7 N py
43 1.970997 2 O s 72 1.975698 3 N s
Vector 46 Occ=0.000000D+00 E= 2.001158D-01
MO Center= 8.5D-02, 3.6D-03, -9.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.918934 4 C s 159 -6.484031 6 N s
72 -6.132024 3 N s 16 -5.672490 1 C py
14 -4.798309 1 C s 97 4.348787 4 C s
103 -4.139610 4 C py 188 2.029299 7 N s
73 -1.769262 3 N px 190 1.570791 7 N py
Vector 47 Occ=0.000000D+00 E= 2.009536D-01
MO Center= -1.7D-01, 3.7D-01, 9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.740139 4 C s 72 -4.418204 3 N s
16 -4.336176 1 C py 159 -4.141095 6 N s
14 -3.740985 1 C s 103 -2.762772 4 C py
97 2.684159 4 C s 104 1.792311 4 C pz
75 -1.772223 3 N pz 162 -1.646654 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.078650D-01
MO Center= 6.5D-01, -8.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.854590 7 N pz 162 -2.147073 6 N pz
17 -1.161123 1 C pz 75 0.853631 3 N pz
46 -0.688534 2 O pz 159 0.651068 6 N s
187 -0.588060 7 N pz 189 -0.454653 7 N px
104 0.407636 4 C pz 16 -0.370742 1 C py
Vector 49 Occ=0.000000D+00 E= 2.179262D-01
MO Center= 1.3D-01, -1.1D+00, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.897571 1 C s 72 -8.870154 3 N s
16 6.048731 1 C py 188 -4.139255 7 N s
10 4.117079 1 C s 97 3.802649 4 C s
101 -3.446150 4 C s 206 2.990009 8 H s
159 -2.789163 6 N s 184 1.876058 7 N s
Vector 50 Occ=0.000000D+00 E= 2.295004D-01
MO Center= -5.0D-01, 1.0D-01, -2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.163181 1 C s 74 5.379008 3 N py
16 5.348402 1 C py 15 -3.833224 1 C px
102 3.582006 4 C px 101 -3.155529 4 C s
190 -3.047158 7 N py 160 2.789279 6 N px
159 -2.444549 6 N s 161 -2.308600 6 N py
Vector 51 Occ=0.000000D+00 E= 2.425857D-01
MO Center= -1.9D-01, -4.3D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.480494 6 N s 101 -11.688139 4 C s
14 9.001349 1 C s 72 -8.279511 3 N s
16 7.427052 1 C py 190 -6.269140 7 N py
188 -4.823643 7 N s 74 4.293461 3 N py
15 -3.828441 1 C px 43 -3.621874 2 O s
Vector 52 Occ=0.000000D+00 E= 2.482642D-01
MO Center= -1.2D-01, -9.4D-01, 7.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.419882 1 C s 16 7.980922 1 C py
101 -7.796191 4 C s 161 6.288661 6 N py
188 6.145811 7 N s 10 5.753325 1 C s
72 -5.538329 3 N s 159 -4.537839 6 N s
73 -2.972449 3 N px 97 2.760341 4 C s
Vector 53 Occ=0.000000D+00 E= 2.506512D-01
MO Center= -6.3D-01, -1.2D+00, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.764647 1 C pz 46 -1.980944 2 O pz
14 1.692654 1 C s 191 -1.602983 7 N pz
101 -1.523150 4 C s 16 1.418162 1 C py
75 -1.305012 3 N pz 72 -0.997745 3 N s
159 0.798831 6 N s 10 0.772633 1 C s
Vector 54 Occ=0.000000D+00 E= 2.702244D-01
MO Center= -3.1D-02, 2.4D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.690226 1 C s 159 6.167602 6 N s
188 -5.826691 7 N s 73 -4.632482 3 N px
216 -4.207701 9 H s 226 -3.888180 10 H s
10 3.680287 1 C s 74 3.459328 3 N py
101 -2.594480 4 C s 97 2.521617 4 C s
Vector 55 Occ=0.000000D+00 E= 2.820726D-01
MO Center= -5.5D-02, 2.7D-01, -1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.978717 7 N s 14 10.514661 1 C s
101 -9.046903 4 C s 226 4.423872 10 H s
74 4.319881 3 N py 160 -4.080890 6 N px
43 -3.999702 2 O s 73 3.983861 3 N px
216 3.726282 9 H s 161 -3.543461 6 N py
Vector 56 Occ=0.000000D+00 E= 2.935791D-01
MO Center= 3.7D-02, -6.1D-02, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.428521 7 N s 72 -12.339884 3 N s
161 8.882273 6 N py 159 -8.321467 6 N s
216 6.077405 9 H s 73 5.223461 3 N px
101 -5.150462 4 C s 190 5.073488 7 N py
102 -4.800046 4 C px 14 4.252656 1 C s
Vector 57 Occ=0.000000D+00 E= 3.040741D-01
MO Center= -6.1D-01, -4.3D-01, 4.4D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.719075 6 N s 188 -7.018644 7 N s
72 5.955446 3 N s 101 -4.194252 4 C s
160 -3.438955 6 N px 16 -2.838630 1 C py
45 -2.675645 2 O py 206 -2.336356 8 H s
130 -2.283517 5 O s 189 2.156785 7 N px
Vector 58 Occ=0.000000D+00 E= 3.187043D-01
MO Center= 4.8D-02, 4.7D-01, 9.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.826799 7 N s 159 15.546777 6 N s
190 -8.487940 7 N py 101 7.793594 4 C s
14 -6.449394 1 C s 206 -4.576482 8 H s
103 -4.134057 4 C py 43 3.963945 2 O s
161 -3.911227 6 N py 97 3.597591 4 C s
Vector 59 Occ=0.000000D+00 E= 3.207439D-01
MO Center= -3.2D-01, 1.7D+00, -2.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 4.103926 7 N s 159 -3.656545 6 N s
104 2.962579 4 C pz 133 -2.422603 5 O pz
17 -2.214177 1 C pz 190 2.040317 7 N py
162 -1.369796 6 N pz 101 -1.347654 4 C s
46 1.157101 2 O pz 14 1.108359 1 C s
Vector 60 Occ=0.000000D+00 E= 3.355991D-01
MO Center= 2.9D-02, 9.6D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.852463 1 C s 101 -12.909368 4 C s
188 -7.647479 7 N s 72 6.044856 3 N s
73 5.815652 3 N px 103 5.384923 4 C py
16 5.199281 1 C py 97 -3.857635 4 C s
161 3.173438 6 N py 216 3.133804 9 H s
Vector 61 Occ=0.000000D+00 E= 3.398078D-01
MO Center= -5.0D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.693381 6 N s 188 -31.428190 7 N s
14 17.398178 1 C s 101 -17.315972 4 C s
190 -9.632817 7 N py 103 8.577374 4 C py
161 -7.542733 6 N py 97 -6.109637 4 C s
16 5.745166 1 C py 73 4.491136 3 N px
Vector 62 Occ=0.000000D+00 E= 3.494498D-01
MO Center= 3.2D-02, 1.1D+00, -6.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.385046 6 N s 188 -14.284000 7 N s
14 10.121259 1 C s 101 -10.002453 4 C s
160 -9.054768 6 N px 73 -7.745470 3 N px
161 -5.978186 6 N py 72 -5.767540 3 N s
103 5.637330 4 C py 16 4.821895 1 C py
Vector 63 Occ=0.000000D+00 E= 3.645549D-01
MO Center= 1.8D-02, 3.5D-01, -7.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.411120 6 N s 188 -23.084173 7 N s
101 -20.797581 4 C s 14 18.329589 1 C s
16 15.631641 1 C py 72 -11.625145 3 N s
190 -10.859518 7 N py 161 -9.209050 6 N py
103 8.122419 4 C py 130 7.025827 5 O s
Vector 64 Occ=0.000000D+00 E= 3.762425D-01
MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.687009 7 N s 43 -13.121859 2 O s
101 9.676101 4 C s 159 -9.074380 6 N s
16 -6.474987 1 C py 97 5.713643 4 C s
160 5.373842 6 N px 74 -3.977330 3 N py
161 3.983191 6 N py 14 -3.920274 1 C s
Vector 65 Occ=0.000000D+00 E= 3.878010D-01
MO Center= 1.0D-02, -2.9D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.337971 4 C s 16 -9.101308 1 C py
160 -7.908727 6 N px 14 -6.641132 1 C s
188 6.657699 7 N s 159 -6.130334 6 N s
190 5.728672 7 N py 226 5.486887 10 H s
10 5.432959 1 C s 72 -5.442930 3 N s
Vector 66 Occ=0.000000D+00 E= 4.034234D-01
MO Center= -6.4D-01, 1.2D+00, -1.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.055493 5 O s 188 -9.993985 7 N s
74 -6.473397 3 N py 161 -5.002347 6 N py
159 4.591456 6 N s 132 -4.282171 5 O py
97 -4.243611 4 C s 101 -3.316981 4 C s
190 -3.217142 7 N py 45 -3.066230 2 O py
Vector 67 Occ=0.000000D+00 E= 4.763144D-01
MO Center= -4.6D-01, -6.9D-03, -2.7D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.875924 6 N s 101 -7.731074 4 C s
216 -6.569370 9 H s 73 -5.472277 3 N px
16 4.950482 1 C py 188 -4.792835 7 N s
130 4.254965 5 O s 14 4.017520 1 C s
12 3.434503 1 C py 43 3.091940 2 O s
Vector 68 Occ=0.000000D+00 E= 5.056367D-01
MO Center= -3.5D-02, 3.1D-01, -1.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.171814 6 N s 188 -12.910173 7 N s
97 -11.454360 4 C s 101 -9.818493 4 C s
14 7.802525 1 C s 10 7.544834 1 C s
190 -5.383331 7 N py 130 4.331093 5 O s
74 3.909792 3 N py 226 -3.863207 10 H s
Vector 69 Occ=0.000000D+00 E= 5.217154D-01
MO Center= -2.5D-01, -6.8D-01, 6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.705800 6 N s 10 6.014263 1 C s
97 -4.845124 4 C s 188 -4.526912 7 N s
206 -3.391536 8 H s 16 -3.055203 1 C py
130 2.530570 5 O s 43 -2.473157 2 O s
190 -2.432375 7 N py 101 2.398783 4 C s
Vector 70 Occ=0.000000D+00 E= 5.371978D-01
MO Center= -1.3D-01, -2.0D-02, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.987083 4 C s 159 -4.190526 6 N s
72 -3.262854 3 N s 10 3.007450 1 C s
101 2.952072 4 C s 188 2.225889 7 N s
190 1.579613 7 N py 73 -1.506818 3 N px
93 -1.456276 4 C s 13 -1.348681 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.600804D-01
MO Center= 2.7D-02, -7.0D-01, 2.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.283720 1 C s 97 12.085518 4 C s
14 5.941313 1 C s 101 5.551581 4 C s
188 -5.267858 7 N s 6 -5.015567 1 C s
72 -4.809922 3 N s 43 -4.492463 2 O s
73 -4.386152 3 N px 184 -4.204254 7 N s
Vector 72 Occ=0.000000D+00 E= 5.797645D-01
MO Center= -3.3D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.736612 3 N s 10 11.954639 1 C s
14 9.563192 1 C s 68 -6.140502 3 N s
16 5.821469 1 C py 206 5.616182 8 H s
74 4.700741 3 N py 12 4.551843 1 C py
97 4.129749 4 C s 216 3.669761 9 H s
Vector 73 Occ=0.000000D+00 E= 6.010075D-01
MO Center= -2.9D-01, 8.5D-02, -9.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.169570 7 N s 159 -2.111735 6 N s
14 -1.871882 1 C s 10 -1.803864 1 C s
100 -1.762144 4 C pz 13 1.382031 1 C pz
190 1.318097 7 N py 130 -1.289342 5 O s
72 1.246912 3 N s 101 1.240665 4 C s
Vector 74 Occ=0.000000D+00 E= 6.081053D-01
MO Center= 5.7D-01, -2.4D-02, 1.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.208798 7 N s 72 8.966941 3 N s
68 6.946749 3 N s 14 -6.748553 1 C s
16 -5.594548 1 C py 99 5.391244 4 C py
159 -5.195242 6 N s 190 5.096631 7 N py
130 -5.023285 5 O s 101 4.671812 4 C s
Vector 75 Occ=0.000000D+00 E= 6.293808D-01
MO Center= -1.8D-01, -6.9D-01, -2.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.624373 4 C s 10 -3.304206 1 C s
188 2.880274 7 N s 159 -2.537611 6 N s
99 -2.219821 4 C py 43 1.944843 2 O s
160 1.830458 6 N px 155 -1.711052 6 N s
68 -1.695018 3 N s 72 -1.507045 3 N s
Vector 76 Occ=0.000000D+00 E= 6.318385D-01
MO Center= -1.4D-02, -3.2D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.325921 4 C s 159 -9.736113 6 N s
188 8.892288 7 N s 10 -7.971465 1 C s
99 -5.579994 4 C py 43 5.427698 2 O s
160 5.149571 6 N px 155 -4.761451 6 N s
93 -4.322070 4 C s 72 -4.167867 3 N s
Vector 77 Occ=0.000000D+00 E= 6.598688D-01
MO Center= -2.4D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.291441 6 N s 216 7.510835 9 H s
72 -6.426961 3 N s 73 5.924013 3 N px
226 -5.807515 10 H s 102 -5.616359 4 C px
101 -4.789247 4 C s 161 4.509188 6 N py
97 -4.414078 4 C s 98 -4.236321 4 C px
Vector 78 Occ=0.000000D+00 E= 6.630816D-01
MO Center= 7.5D-02, -2.5D-01, 4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.834564 4 C s 11 -6.178554 1 C px
72 -5.675952 3 N s 184 4.958804 7 N s
43 -3.092926 2 O s 188 3.091784 7 N s
93 -2.829684 4 C s 39 -2.707624 2 O s
189 -2.535849 7 N px 98 2.436352 4 C px
Vector 79 Occ=0.000000D+00 E= 6.933713D-01
MO Center= -1.8D-01, -5.6D-01, 8.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.380495 4 C pz 159 -1.308778 6 N s
72 1.274867 3 N s 26 0.915619 1 C dxz
97 -0.840771 4 C s 162 0.808762 6 N pz
75 0.784813 3 N pz 14 -0.773165 1 C s
104 -0.754835 4 C pz 213 0.697090 8 H pz
Vector 80 Occ=0.000000D+00 E= 7.228135D-01
MO Center= -5.8D-01, 4.7D-01, -6.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.597657 3 N s 155 -5.542481 6 N s
101 -4.744342 4 C s 73 4.586893 3 N px
12 -4.478238 1 C py 69 3.670178 3 N px
98 3.484851 4 C px 184 -3.483477 7 N s
159 -3.239327 6 N s 10 -3.209580 1 C s
Vector 81 Occ=0.000000D+00 E= 7.267253D-01
MO Center= 1.9D-01, 5.3D-01, 4.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.128989 1 C py 14 -1.110334 1 C s
159 1.032526 6 N s 101 1.012467 4 C s
113 0.885740 4 C dxz 162 0.871050 6 N pz
43 0.836953 2 O s 190 -0.833538 7 N py
160 0.730337 6 N px 184 -0.685352 7 N s
Vector 82 Occ=0.000000D+00 E= 7.323586D-01
MO Center= -2.2D-02, -5.2D-01, 6.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.995680 1 C s 101 -9.550532 4 C s
99 -6.687505 4 C py 72 -5.341112 3 N s
184 4.867621 7 N s 130 4.397579 5 O s
16 3.793894 1 C py 12 -3.060954 1 C py
161 2.945068 6 N py 70 -2.784152 3 N py
Vector 83 Occ=0.000000D+00 E= 7.348304D-01
MO Center= -2.6D-01, 1.3D+00, -1.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.256135 4 C s 101 8.639435 4 C s
130 -6.824721 5 O s 10 5.105127 1 C s
98 -5.089377 4 C px 14 -4.974360 1 C s
99 4.748744 4 C py 16 -3.883342 1 C py
160 -3.811148 6 N px 132 3.454418 5 O py
Vector 84 Occ=0.000000D+00 E= 7.740712D-01
MO Center= -2.4D-02, 6.0D-01, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.928488 6 N s 68 -1.064929 3 N s
160 -1.022614 6 N px 113 -0.957888 4 C dxz
75 -0.857814 3 N pz 98 -0.783973 4 C px
155 -0.785449 6 N s 188 0.719735 7 N s
11 -0.677303 1 C px 101 -0.677007 4 C s
Vector 85 Occ=0.000000D+00 E= 7.755971D-01
MO Center= 5.6D-01, 5.7D-02, 3.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.184075 6 N s 155 -6.792241 6 N s
101 -5.053026 4 C s 68 -4.507237 3 N s
160 -3.726475 6 N px 11 -3.620091 1 C px
73 -3.471410 3 N px 72 -3.420086 3 N s
188 3.335576 7 N s 98 -2.580615 4 C px
Vector 86 Occ=0.000000D+00 E= 8.227723D-01
MO Center= 6.2D-01, 1.9D-01, 9.8D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.471016 4 C s 188 9.914647 7 N s
159 -8.587886 6 N s 10 7.764870 1 C s
68 -6.112619 3 N s 43 -6.051388 2 O s
161 5.313177 6 N py 226 -4.696031 10 H s
160 4.635224 6 N px 156 3.613012 6 N px
Vector 87 Occ=0.000000D+00 E= 8.315572D-01
MO Center= 2.5D-01, -1.5D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.691177 3 N s 10 1.544739 1 C s
97 1.549713 4 C s 159 -1.374347 6 N s
188 1.265757 7 N s 162 1.210108 6 N pz
187 1.189486 7 N pz 191 -1.083262 7 N pz
71 -0.987419 3 N pz 161 0.964682 6 N py
Vector 88 Occ=0.000000D+00 E= 8.374536D-01
MO Center= -2.7D-01, -2.3D-02, -2.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.533203 3 N s 72 -10.610233 3 N s
188 8.754034 7 N s 184 -7.249645 7 N s
73 -4.898525 3 N px 155 -4.442489 6 N s
160 -4.037795 6 N px 64 -3.557388 3 N s
226 3.469332 10 H s 159 -3.436779 6 N s
Vector 89 Occ=0.000000D+00 E= 8.463604D-01
MO Center= 6.9D-01, -4.5D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.676933 6 N s 188 -18.171096 7 N s
14 10.520478 1 C s 10 9.382956 1 C s
101 -9.202458 4 C s 160 -6.759752 6 N px
155 -6.284499 6 N s 73 -4.665765 3 N px
72 -3.775610 3 N s 161 -3.535595 6 N py
Vector 90 Occ=0.000000D+00 E= 8.577897D-01
MO Center= 4.8D-01, -2.0D-01, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.069567 7 N s 159 8.853710 6 N s
101 -5.607202 4 C s 14 4.705041 1 C s
68 4.005324 3 N s 97 -3.878441 4 C s
184 3.064714 7 N s 155 -2.664527 6 N s
161 -2.278025 6 N py 10 -2.094362 1 C s
Vector 91 Occ=0.000000D+00 E= 8.627551D-01
MO Center= -2.9D-01, -4.6D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.025377 7 N s 10 7.457379 1 C s
101 7.302458 4 C s 68 -7.029448 3 N s
184 -6.943154 7 N s 14 -6.168796 1 C s
159 -5.619752 6 N s 73 -5.484961 3 N px
12 4.448486 1 C py 16 -4.229660 1 C py
Vector 92 Occ=0.000000D+00 E= 8.701678D-01
MO Center= -3.2D-01, -9.2D-01, 8.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.090144 1 C dxz 213 -0.731739 8 H pz
184 0.690874 7 N s 188 -0.650631 7 N s
71 -0.612137 3 N pz 191 0.591356 7 N pz
159 0.573370 6 N s 162 -0.567052 6 N pz
17 -0.545910 1 C pz 223 0.536432 9 H pz
Vector 93 Occ=0.000000D+00 E= 9.229127D-01
MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.268377 6 N s 159 -10.551101 6 N s
101 9.039579 4 C s 16 -7.569463 1 C py
14 -7.404305 1 C s 43 -7.423239 2 O s
188 6.050855 7 N s 97 -5.892169 4 C s
184 -5.462703 7 N s 72 5.068450 3 N s
Vector 94 Occ=0.000000D+00 E= 9.497373D-01
MO Center= -4.1D-01, -1.1D-01, -5.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.360747 7 N s 10 -9.226500 1 C s
11 -6.991241 1 C px 155 -6.435908 6 N s
68 6.054058 3 N s 12 -5.757841 1 C py
43 -5.664515 2 O s 188 -4.662833 7 N s
185 -4.356017 7 N px 97 -4.236654 4 C s
Vector 95 Occ=0.000000D+00 E= 9.555075D-01
MO Center= 3.1D-01, -2.1D-01, 1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.995115 7 N s 159 2.924498 6 N s
184 2.414289 7 N s 155 -1.646081 6 N s
158 -1.446566 6 N pz 71 1.391395 3 N pz
187 1.385553 7 N pz 161 -1.246986 6 N py
130 1.215115 5 O s 99 -1.155920 4 C py
Vector 96 Occ=0.000000D+00 E= 9.708915D-01
MO Center= 6.5D-01, -1.4D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.967628 6 N s 188 -17.891796 7 N s
155 -10.746868 6 N s 10 7.951202 1 C s
99 -7.707776 4 C py 14 7.348669 1 C s
101 -6.860723 4 C s 190 -6.706191 7 N py
130 6.476877 5 O s 68 -6.058780 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008195D+00
MO Center= -3.5D-01, -7.7D-01, 6.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.449070 7 N s 10 7.185896 1 C s
69 -5.639139 3 N px 97 5.269203 4 C s
68 -4.445481 3 N s 99 -4.097804 4 C py
39 -3.444047 2 O s 155 -3.203832 6 N s
159 -3.194832 6 N s 11 3.108724 1 C px
Vector 98 Occ=0.000000D+00 E= 1.031209D+00
MO Center= -3.7D-02, 2.1D-01, 1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.338159 1 C dyz 71 -1.185627 3 N pz
158 -1.106482 6 N pz 115 0.792763 4 C dyz
156 0.669214 6 N px 100 0.644956 4 C pz
13 0.577003 1 C pz 187 0.579653 7 N pz
223 0.476880 9 H pz 191 -0.448718 7 N pz
Vector 99 Occ=0.000000D+00 E= 1.064137D+00
MO Center= 1.9D-02, 1.2D-01, 2.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.612148 2 O s 101 -5.318522 4 C s
97 -4.563233 4 C s 126 -4.570257 5 O s
99 4.452343 4 C py 39 -4.345947 2 O s
16 3.485413 1 C py 155 3.169014 6 N s
93 3.118528 4 C s 14 3.054784 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071840D+00
MO Center= -9.4D-02, 5.0D-01, -5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.008370 5 O s 99 -5.837877 4 C py
43 5.375935 2 O s 126 3.256285 5 O s
188 -3.244004 7 N s 128 -3.034216 5 O py
160 2.749506 6 N px 68 -2.702859 3 N s
12 2.540600 1 C py 226 -2.423874 10 H s
Vector 101 Occ=0.000000D+00 E= 1.092334D+00
MO Center= -4.6D-01, -3.4D-02, 1.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.748515 7 N s 188 3.926683 7 N s
159 -3.259540 6 N s 11 -2.971753 1 C px
101 2.572373 4 C s 156 2.532575 6 N px
97 2.473823 4 C s 68 -2.342922 3 N s
43 -2.084293 2 O s 185 -2.016540 7 N px
Vector 102 Occ=0.000000D+00 E= 1.099229D+00
MO Center= -6.0D-01, -5.1D-01, -5.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.592247 7 N s 184 7.668907 7 N s
101 7.073890 4 C s 159 -7.107352 6 N s
14 -5.184298 1 C s 43 -5.196398 2 O s
11 -5.104294 1 C px 16 -4.740302 1 C py
68 -4.414858 3 N s 97 4.354071 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113151D+00
MO Center= -5.2D-01, -5.1D-01, 1.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.897725 7 N s 10 -6.911772 1 C s
101 -5.555551 4 C s 14 4.583552 1 C s
69 4.479915 3 N px 97 4.473429 4 C s
16 4.028172 1 C py 188 -3.334292 7 N s
103 2.849585 4 C py 185 -2.701932 7 N px
Vector 104 Occ=0.000000D+00 E= 1.152008D+00
MO Center= -7.5D-01, -1.3D+00, 7.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.863369 2 O pz 71 1.371485 3 N pz
17 1.216022 1 C pz 46 -1.163508 2 O pz
115 0.966230 4 C dyz 100 -0.802901 4 C pz
26 0.784319 1 C dxz 38 -0.631942 2 O pz
133 0.580576 5 O pz 158 0.574210 6 N pz
Vector 105 Occ=0.000000D+00 E= 1.182026D+00
MO Center= -4.8D-01, 7.2D-01, -9.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.274844 2 O s 184 -6.478371 7 N s
11 4.666616 1 C px 126 4.215768 5 O s
130 -3.656372 5 O s 12 3.313412 1 C py
14 2.233016 1 C s 155 2.195767 6 N s
72 2.163622 3 N s 226 -2.071751 10 H s
Vector 106 Occ=0.000000D+00 E= 1.201255D+00
MO Center= -3.6D-01, -1.4D-01, -2.8D-04, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.366451 4 C s 68 -12.959237 3 N s
155 -8.842484 6 N s 184 8.220768 7 N s
11 -6.558484 1 C px 99 -5.666658 4 C py
72 -5.556310 3 N s 69 -4.971689 3 N px
156 4.360871 6 N px 12 3.339052 1 C py
Vector 107 Occ=0.000000D+00 E= 1.218118D+00
MO Center= -1.4D-01, 1.2D+00, 5.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.363428 1 C s 68 -2.160812 3 N s
97 2.169442 4 C s 157 -2.099535 6 N py
184 -1.860777 7 N s 12 1.556985 1 C py
129 1.427741 5 O pz 6 -1.415383 1 C s
74 1.355505 3 N py 14 1.258701 1 C s
Vector 108 Occ=0.000000D+00 E= 1.224483D+00
MO Center= -1.1D-01, 8.5D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.066378 1 C s 68 -2.984103 3 N s
188 -2.243110 7 N s 157 -2.209455 6 N py
6 -2.006612 1 C s 29 -1.970271 1 C dzz
12 1.859569 1 C py 74 1.860300 3 N py
97 1.836319 4 C s 184 -1.831714 7 N s
Vector 109 Occ=0.000000D+00 E= 1.248364D+00
MO Center= 1.3D-01, 1.2D+00, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.890192 7 N s 157 -2.534643 6 N py
14 -2.425316 1 C s 101 2.428153 4 C s
184 -2.423067 7 N s 126 -2.203857 5 O s
68 2.155263 3 N s 97 1.907025 4 C s
99 1.809944 4 C py 39 1.639639 2 O s
Vector 110 Occ=0.000000D+00 E= 1.257989D+00
MO Center= 6.8D-03, 8.4D-01, -7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.372817 4 C s 101 2.707694 4 C s
10 2.491201 1 C s 72 -2.423947 3 N s
157 -2.219110 6 N py 126 -2.187523 5 O s
188 2.107310 7 N s 127 -1.723415 5 O px
39 1.639266 2 O s 12 1.571279 1 C py
Vector 111 Occ=0.000000D+00 E= 1.307459D+00
MO Center= -5.5D-01, -1.0D-01, -2.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.886617 2 O s 126 -9.607752 5 O s
159 -8.941934 6 N s 12 8.157725 1 C py
97 7.792826 4 C s 188 7.400622 7 N s
184 -6.955031 7 N s 11 6.003232 1 C px
10 -5.869584 1 C s 155 5.429111 6 N s
Vector 112 Occ=0.000000D+00 E= 1.332248D+00
MO Center= -5.0D-02, -8.4D-02, 6.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -12.703565 4 C s 10 12.572865 1 C s
12 8.826470 1 C py 159 8.754581 6 N s
188 -7.819819 7 N s 39 6.570988 2 O s
68 -6.323855 3 N s 70 5.021492 3 N py
72 -4.595958 3 N s 157 4.517842 6 N py
Vector 113 Occ=0.000000D+00 E= 1.366271D+00
MO Center= 6.8D-02, 3.3D-02, 1.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.790380 7 N s 157 4.148288 6 N py
12 -3.357496 1 C py 98 -3.193715 4 C px
70 -3.062668 3 N py 99 -2.847797 4 C py
10 2.645750 1 C s 126 2.554814 5 O s
43 -2.441831 2 O s 97 2.360992 4 C s
Vector 114 Occ=0.000000D+00 E= 1.374565D+00
MO Center= 2.7D-01, 4.4D-02, 8.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.625675 7 N s 157 5.661241 6 N py
98 -4.365274 4 C px 12 -4.064675 1 C py
10 3.759921 1 C s 159 3.476678 6 N s
126 3.208735 5 O s 70 -3.027291 3 N py
99 -2.967584 4 C py 186 2.805364 7 N py
Vector 115 Occ=0.000000D+00 E= 1.417206D+00
MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.288892 1 C s 39 6.883668 2 O s
97 6.127405 4 C s 6 -4.828591 1 C s
11 4.202722 1 C px 184 -4.201917 7 N s
101 3.938079 4 C s 27 -3.842673 1 C dyy
24 -3.357959 1 C dxx 29 -3.063409 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.435228D+00
MO Center= -2.9D-01, -1.6D-01, -8.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.090681 1 C s 99 3.068870 4 C py
126 -2.841056 5 O s 86 -1.686551 3 N dyz
130 -1.443175 5 O s 43 -1.353351 2 O s
216 -1.348053 9 H s 70 1.334119 3 N py
26 1.316311 1 C dxz 68 1.315988 3 N s
Vector 117 Occ=0.000000D+00 E= 1.438247D+00
MO Center= 1.6D-01, 6.7D-01, 5.0D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 11.593747 4 C py 10 9.931252 1 C s
126 -9.651057 5 O s 97 7.613633 4 C s
155 6.796228 6 N s 68 6.217113 3 N s
130 -6.186766 5 O s 69 4.921894 3 N px
184 -4.448552 7 N s 101 3.646313 4 C s
Vector 118 Occ=0.000000D+00 E= 1.448666D+00
MO Center= -7.7D-01, 3.5D-01, -5.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.429945 1 C s 216 -6.057836 9 H s
73 -4.348387 3 N px 226 4.102733 10 H s
72 3.843320 3 N s 68 3.592864 3 N s
99 3.080503 4 C py 160 -2.982006 6 N px
98 2.913277 4 C px 159 -2.868934 6 N s
Vector 119 Occ=0.000000D+00 E= 1.509006D+00
MO Center= -2.6D-01, 3.5D-01, -2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.159108 5 O s 184 8.427581 7 N s
155 -7.858348 6 N s 99 -7.753552 4 C py
159 -6.101909 6 N s 157 3.313361 6 N py
12 -3.178312 1 C py 98 3.119785 4 C px
11 -2.800766 1 C px 128 -2.701827 5 O py
Vector 120 Occ=0.000000D+00 E= 1.528033D+00
MO Center= 3.4D-02, -1.4D-01, 6.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.177022 4 C s 156 -4.649597 6 N px
101 4.089977 4 C s 10 3.931840 1 C s
93 -3.859968 4 C s 98 -3.743512 4 C px
72 -3.535920 3 N s 111 -3.116307 4 C dxx
114 -3.128136 4 C dyy 130 -3.034747 5 O s
Vector 121 Occ=0.000000D+00 E= 1.560859D+00
MO Center= -1.3D-01, 5.5D-01, 4.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.121363 6 N s 126 6.647485 5 O s
101 5.933875 4 C s 70 5.800068 3 N py
97 5.214326 4 C s 188 5.073407 7 N s
93 -4.815790 4 C s 11 -4.662557 1 C px
39 -4.246744 2 O s 111 -3.974012 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.571247D+00
MO Center= -3.8D-01, 3.1D-01, -5.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.256614 6 N s 126 4.159978 5 O s
70 3.484275 3 N py 97 3.344423 4 C s
188 3.303295 7 N s 101 3.170407 4 C s
14 -2.786355 1 C s 99 -2.624003 4 C py
93 -2.414978 4 C s 98 2.361520 4 C px
Vector 123 Occ=0.000000D+00 E= 1.580602D+00
MO Center= -1.0D-01, -3.7D-01, 3.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.041642 4 C s 68 -11.323941 3 N s
10 9.840117 1 C s 99 -9.610791 4 C py
72 -9.011222 3 N s 69 -7.370343 3 N px
155 -6.908776 6 N s 156 5.966564 6 N px
14 4.810024 1 C s 126 4.810569 5 O s
Vector 124 Occ=0.000000D+00 E= 1.587022D+00
MO Center= 1.0D-01, -2.2D-01, 7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.895803 4 C s 10 6.256307 1 C s
68 -5.467038 3 N s 72 -4.529437 3 N s
99 -3.489196 4 C py 69 -3.292191 3 N px
14 2.614385 1 C s 73 -1.918618 3 N px
24 -1.903744 1 C dxx 156 1.600055 6 N px
Vector 125 Occ=0.000000D+00 E= 1.599688D+00
MO Center= 2.4D-01, 4.0D-01, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.090925 4 C s 99 -8.614640 4 C py
126 7.696390 5 O s 156 7.426396 6 N px
155 -7.340027 6 N s 188 6.696111 7 N s
159 -6.593352 6 N s 10 -5.583943 1 C s
225 -5.355836 10 H s 160 5.206507 6 N px
Vector 126 Occ=0.000000D+00 E= 1.647131D+00
MO Center= 7.6D-02, -1.5D-02, 5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.960944 3 N s 155 -6.352383 6 N s
184 -5.693632 7 N s 69 4.937229 3 N px
156 4.078245 6 N px 11 4.042592 1 C px
126 -3.430213 5 O s 101 -3.372714 4 C s
215 2.968371 9 H s 64 -2.906161 3 N s
Vector 127 Occ=0.000000D+00 E= 1.716898D+00
MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.582632 7 N dyz 173 1.494699 6 N dyz
171 1.373160 6 N dxz 187 1.275615 7 N pz
155 1.106071 6 N s 158 -1.025697 6 N pz
99 0.885049 4 C py 200 -0.855057 7 N dxz
97 -0.686715 4 C s 157 -0.684216 6 N py
Vector 128 Occ=0.000000D+00 E= 1.747582D+00
MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.496470 3 N s 12 -6.549718 1 C py
69 5.747374 3 N px 10 -4.368937 1 C s
39 -4.223272 2 O s 184 4.001761 7 N s
72 3.720722 3 N s 156 -3.487449 6 N px
155 3.226257 6 N s 97 -3.153873 4 C s
Vector 129 Occ=0.000000D+00 E= 1.827773D+00
MO Center= 1.4D-01, 2.7D-01, 3.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.352470 3 N s 97 -7.935510 4 C s
10 -5.056191 1 C s 159 4.554709 6 N s
70 -3.301122 3 N py 98 -3.032191 4 C px
155 2.974524 6 N s 184 2.833884 7 N s
188 -2.654098 7 N s 69 2.548369 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849709D+00
MO Center= -4.9D-01, -2.3D-01, -1.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.547732 4 C s 55 1.200236 2 O dxz
113 -1.191620 4 C dxz 68 -1.101606 3 N s
142 1.066941 5 O dxz 155 -1.067722 6 N s
57 -0.750269 2 O dyz 26 -0.712641 1 C dxz
71 -0.709015 3 N pz 159 -0.629772 6 N s
Vector 131 Occ=0.000000D+00 E= 1.885336D+00
MO Center= -2.2D-02, 4.8D-02, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.959948 7 N s 10 -9.838730 1 C s
68 6.895059 3 N s 14 -5.915415 1 C s
69 5.326145 3 N px 101 4.857673 4 C s
11 -4.815259 1 C px 12 -4.094950 1 C py
97 -4.037599 4 C s 72 3.990591 3 N s
Vector 132 Occ=0.000000D+00 E= 1.941853D+00
MO Center= 4.0D-01, -5.6D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.380067 7 N s 155 -9.241303 6 N s
186 6.353094 7 N py 157 5.535993 6 N py
10 -5.307896 1 C s 99 -4.354603 4 C py
97 3.954842 4 C s 188 -3.794834 7 N s
180 -3.771823 7 N s 12 -3.676426 1 C py
Vector 133 Occ=0.000000D+00 E= 1.960590D+00
MO Center= -1.1D-01, 1.5D-01, 1.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.255057 3 N s 155 5.585564 6 N s
87 -2.808826 3 N dzz 12 -2.586723 1 C py
72 -2.589260 3 N s 97 -2.526991 4 C s
215 -2.271069 9 H s 64 -2.191807 3 N s
24 -2.003425 1 C dxx 27 -1.986145 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.012776D+00
MO Center= 2.4D-01, -6.7D-02, 7.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.119787 7 N s 155 -10.101820 6 N s
11 -5.631885 1 C px 185 -4.793995 7 N px
68 -3.859625 3 N s 98 3.084092 4 C px
156 3.027037 6 N px 188 2.392287 7 N s
97 2.373119 4 C s 10 -2.322114 1 C s
Vector 135 Occ=0.000000D+00 E= 2.021687D+00
MO Center= -1.7D-01, -9.7D-02, 4.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.206843 7 N s 113 1.698892 4 C dxz
155 -1.667742 6 N s 26 -1.511366 1 C dxz
86 1.443617 3 N dyz 173 -1.139323 6 N dyz
28 1.113890 1 C dyz 55 1.093557 2 O dxz
202 -1.098373 7 N dyz 142 -0.934503 5 O dxz
Vector 136 Occ=0.000000D+00 E= 2.042820D+00
MO Center= 3.0D-01, 9.7D-02, 7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.530788 6 N s 159 -13.345893 6 N s
188 7.808091 7 N s 68 -6.774486 3 N s
101 5.389072 4 C s 72 5.175969 3 N s
14 -4.177116 1 C s 160 4.024102 6 N px
225 -4.023504 10 H s 73 3.770272 3 N px
Vector 137 Occ=0.000000D+00 E= 2.048929D+00
MO Center= -4.6D-01, -9.5D-01, 4.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.112657 6 N s 159 -4.963421 6 N s
188 3.048392 7 N s 68 -2.512781 3 N s
28 2.154848 1 C dyz 160 1.943724 6 N px
101 1.799143 4 C s 57 1.657389 2 O dyz
161 1.558846 6 N py 225 -1.547726 10 H s
Vector 138 Occ=0.000000D+00 E= 2.115922D+00
MO Center= 1.4D-01, -4.2D-01, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.920333 3 N s 10 -4.797119 1 C s
99 3.764272 4 C py 157 -3.299342 6 N py
186 -3.021928 7 N py 159 -2.947050 6 N s
155 2.914094 6 N s 201 -2.701924 7 N dyy
184 2.610789 7 N s 185 -2.559844 7 N px
Vector 139 Occ=0.000000D+00 E= 2.142387D+00
MO Center= 5.7D-03, 1.1D-01, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.886859 9 H s 72 6.005876 3 N s
39 -5.318854 2 O s 159 5.156483 6 N s
188 -4.907614 7 N s 225 4.817387 10 H s
114 4.695614 4 C dyy 184 4.104575 7 N s
126 -3.991546 5 O s 82 -3.821385 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.174973D+00
MO Center= -2.4D-01, -5.1D-01, 6.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.809263 2 O s 184 5.183818 7 N s
205 -4.580394 8 H s 114 4.258281 4 C dyy
68 3.482124 3 N s 225 3.340788 10 H s
40 3.281596 2 O px 27 -3.094545 1 C dyy
25 -2.888402 1 C dxy 155 -2.674104 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209351D+00
MO Center= 2.1D-01, -7.7D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.963337 7 N s 188 -8.190134 7 N s
155 -6.446772 6 N s 159 4.266034 6 N s
25 3.934323 1 C dxy 68 -3.902447 3 N s
180 -3.696451 7 N s 14 3.529011 1 C s
203 -3.040304 7 N dzz 198 -2.941401 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.227036D+00
MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.733609 4 C dyz 144 2.049511 5 O dyz
129 -1.343446 5 O pz 184 -1.148384 7 N s
171 -0.940677 6 N dxz 155 0.836974 6 N s
114 0.813198 4 C dyy 26 0.734842 1 C dxz
158 0.692188 6 N pz 28 0.643119 1 C dyz
Vector 143 Occ=0.000000D+00 E= 2.245159D+00
MO Center= 3.6D-01, -1.7D-01, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.774608 7 N s 184 -5.224476 7 N s
14 -3.151607 1 C s 215 3.139744 9 H s
130 -2.714183 5 O s 12 -2.582246 1 C py
43 -2.565144 2 O s 225 2.510140 10 H s
159 -2.406310 6 N s 99 2.361951 4 C py
Vector 144 Occ=0.000000D+00 E= 2.390003D+00
MO Center= 1.5D-01, 4.9D-01, 1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.531093 6 N s 155 -5.437282 6 N s
188 -5.362339 7 N s 39 -4.847368 2 O s
225 -4.358376 10 H s 169 3.916963 6 N dxx
72 -3.864169 3 N s 112 3.879012 4 C dxy
10 3.558500 1 C s 151 3.523067 6 N s
Vector 145 Occ=0.000000D+00 E= 2.401259D+00
MO Center= -4.7D-01, -1.0D+00, 6.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.285786 8 H s 215 -4.671716 9 H s
155 -3.633407 6 N s 68 -3.347284 3 N s
69 -3.326675 3 N px 82 3.291148 3 N dxx
39 -3.170291 2 O s 159 3.073191 6 N s
70 2.635297 3 N py 41 2.608953 2 O py
Vector 146 Occ=0.000000D+00 E= 2.548728D+00
MO Center= -2.4D-01, -9.7D-01, 9.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.689545 2 O s 225 -4.095671 10 H s
12 3.953637 1 C py 41 3.336191 2 O py
156 2.836907 6 N px 157 2.662138 6 N py
11 2.516359 1 C px 6 -2.459850 1 C s
27 -2.394194 1 C dyy 40 2.395320 2 O px
Vector 147 Occ=0.000000D+00 E= 2.596985D+00
MO Center= -4.2D-01, -1.2D+00, 9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.141312 2 O s 25 -4.168877 1 C dxy
12 3.098071 1 C py 14 2.203882 1 C s
184 2.185134 7 N s 205 -2.190573 8 H s
41 2.061350 2 O py 24 -1.976148 1 C dxx
68 -1.776206 3 N s 6 -1.701455 1 C s
Vector 148 Occ=0.000000D+00 E= 2.669015D+00
MO Center= 4.5D-02, 1.2D+00, -8.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.077499 4 C dxy 159 -3.764943 6 N s
188 3.000565 7 N s 25 2.945406 1 C dxy
126 2.687503 5 O s 14 -2.318874 1 C s
101 2.277953 4 C s 155 2.220955 6 N s
39 -2.127086 2 O s 172 -1.882304 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714758D+00
MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.034188 5 O s 99 -7.400285 4 C py
128 -6.217732 5 O py 39 -6.080020 2 O s
184 5.059741 7 N s 93 -4.637691 4 C s
12 -4.565620 1 C py 155 -4.437205 6 N s
114 -4.129200 4 C dyy 97 -3.421287 4 C s
Vector 150 Occ=0.000000D+00 E= 2.808906D+00
MO Center= -6.4D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.599446 4 C s 68 -4.481756 3 N s
14 -4.387868 1 C s 16 -4.220149 1 C py
39 3.511243 2 O s 43 -3.448503 2 O s
10 2.938094 1 C s 188 2.921212 7 N s
72 2.408567 3 N s 159 -2.397554 6 N s
Vector 151 Occ=0.000000D+00 E= 2.884338D+00
MO Center= -2.4D-01, -5.3D-01, 4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.664525 1 C pz 5 -1.177610 1 C pz
96 0.801382 4 C pz 13 -0.572726 1 C pz
92 -0.572296 4 C pz 160 -0.572954 6 N px
68 0.562281 3 N s 97 -0.524097 4 C s
84 -0.520024 3 N dxz 75 0.483242 3 N pz
Vector 152 Occ=0.000000D+00 E= 2.909401D+00
MO Center= -1.9D-01, 7.2D-01, -6.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.686886 4 C pz 92 -1.146281 4 C pz
9 -0.837868 1 C pz 100 -0.753033 4 C pz
144 0.605064 5 O dyz 5 0.569134 1 C pz
115 0.484018 4 C dyz 13 0.407723 1 C pz
129 -0.407764 5 O pz 57 0.397215 2 O dyz
Vector 153 Occ=0.000000D+00 E= 3.089612D+00
MO Center= 3.6D-02, 5.3D-01, -5.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.306312 7 N s 69 5.096353 3 N px
215 4.992477 9 H s 225 -4.781637 10 H s
156 4.108094 6 N px 159 -4.066643 6 N s
188 2.652630 7 N s 11 -2.553294 1 C px
72 2.386950 3 N s 14 -2.218653 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197726D+00
MO Center= -5.7D-01, 6.1D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.478087 5 O s 39 5.277437 2 O s
43 -3.221199 2 O s 99 -2.230626 4 C py
143 -2.199706 5 O dyy 140 -2.066485 5 O dxx
145 -2.054627 5 O dzz 130 -1.857385 5 O s
184 -1.810757 7 N s 155 -1.755988 6 N s
Vector 155 Occ=0.000000D+00 E= 3.232151D+00
MO Center= -6.4D-01, -2.0D-01, -4.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.383214 5 O s 39 -7.171562 2 O s
12 -3.216209 1 C py 184 2.944088 7 N s
99 -2.636842 4 C py 159 2.268124 6 N s
188 -2.083980 7 N s 155 -2.063815 6 N s
53 2.018938 2 O dxx 56 1.883916 2 O dyy
Vector 156 Occ=0.000000D+00 E= 3.249231D+00
MO Center= -1.8D-01, -3.3D-01, 4.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.016246 5 O s 39 -1.601892 2 O s
20 1.545374 1 C dxz 99 -1.062154 4 C py
26 -0.986288 1 C dxz 155 -0.844440 6 N s
184 0.760017 7 N s 107 -0.699996 4 C dxz
109 -0.632151 4 C dyz 14 0.598810 1 C s
Vector 157 Occ=0.000000D+00 E= 3.273618D+00
MO Center= -2.6D-01, 4.7D-02, 2.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.653546 2 O s 126 -2.328127 5 O s
184 -2.272461 7 N s 99 2.050887 4 C py
155 1.909317 6 N s 69 1.838663 3 N px
72 1.781709 3 N s 114 -1.458685 4 C dyy
22 -1.345094 1 C dyz 68 1.269623 3 N s
Vector 158 Occ=0.000000D+00 E= 3.293443D+00
MO Center= -1.3D-01, 5.7D-01, -4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.083111 7 N s 99 -4.555257 4 C py
126 4.171413 5 O s 72 -4.080149 3 N s
155 -3.979435 6 N s 39 -3.788122 2 O s
69 -3.617225 3 N px 68 -3.585898 3 N s
156 3.076375 6 N px 114 3.010439 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.326680D+00
MO Center= -1.9D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.578333 7 N s 99 -1.818319 4 C py
155 -1.740972 6 N s 126 1.589853 5 O s
39 -1.357535 2 O s 68 -1.353263 3 N s
107 1.344700 4 C dxz 72 -1.308652 3 N s
157 1.300718 6 N py 156 1.207991 6 N px
Vector 160 Occ=0.000000D+00 E= 3.400862D+00
MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.368493 4 C s 68 -3.916974 3 N s
155 -3.347584 6 N s 99 -3.279512 4 C py
184 3.081309 7 N s 10 -2.381075 1 C s
11 -2.045291 1 C px 130 1.555660 5 O s
159 -1.490930 6 N s 95 1.481327 4 C py
Vector 161 Occ=0.000000D+00 E= 3.440735D+00
MO Center= -1.6D-01, 5.0D-01, -3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.511810 4 C dyz 115 -1.243686 4 C dyz
28 -1.020041 1 C dyz 22 1.000355 1 C dyz
10 -0.807442 1 C s 26 -0.792420 1 C dxz
97 -0.677426 4 C s 20 0.608296 1 C dxz
184 0.587183 7 N s 68 0.401777 3 N s
Vector 162 Occ=0.000000D+00 E= 3.449750D+00
MO Center= -1.2D-01, -8.5D-02, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.433207 7 N s 10 4.068122 1 C s
126 -3.622875 5 O s 155 3.073052 6 N s
159 -2.031498 6 N s 11 1.936566 1 C px
39 1.889949 2 O s 99 1.763345 4 C py
12 1.675487 1 C py 114 1.656623 4 C dyy
Vector 163 Occ=0.000000D+00 E= 3.465581D+00
MO Center= -2.7D-01, 2.0D-01, -2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.558708 6 N s 97 3.325774 4 C s
156 2.535446 6 N px 10 2.200452 1 C s
225 -1.742718 10 H s 112 -1.690916 4 C dxy
98 1.651315 4 C px 39 1.590383 2 O s
25 -1.467326 1 C dxy 72 -1.444616 3 N s
Vector 164 Occ=0.000000D+00 E= 3.531609D+00
MO Center= -2.2D-01, 5.0D-01, -4.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.757320 3 N s 97 -2.657075 4 C s
112 -2.455772 4 C dxy 69 2.320330 3 N px
94 2.193655 4 C px 98 2.068924 4 C px
99 1.977116 4 C py 70 1.739325 3 N py
27 -1.550881 1 C dyy 39 1.370063 2 O s
Vector 165 Occ=0.000000D+00 E= 3.572572D+00
MO Center= 2.5D-03, 1.4D-01, 1.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.106017 3 N s 155 3.815290 6 N s
69 3.443759 3 N px 10 -3.114488 1 C s
68 2.973485 3 N s 215 2.897999 9 H s
126 -2.695359 5 O s 99 2.434588 4 C py
112 -2.253394 4 C dxy 184 -1.944891 7 N s
Vector 166 Occ=0.000000D+00 E= 3.620875D+00
MO Center= -1.7D-01, -3.2D-01, 4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.266777 1 C s 97 -3.407704 4 C s
70 2.964211 3 N py 99 2.251501 4 C py
215 2.100433 9 H s 69 1.732374 3 N px
184 1.708862 7 N s 7 -1.563994 1 C px
72 1.459238 3 N s 12 1.387002 1 C py
Vector 167 Occ=0.000000D+00 E= 3.662396D+00
MO Center= 2.2D-01, 9.9D-02, 6.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.177198 2 O s 184 -3.716023 7 N s
159 3.158523 6 N s 188 -2.766373 7 N s
25 -2.646755 1 C dxy 126 -2.646351 5 O s
10 2.572661 1 C s 155 2.564217 6 N s
12 2.480763 1 C py 185 1.779230 7 N px
Vector 168 Occ=0.000000D+00 E= 3.678646D+00
MO Center= -7.1D-02, -8.9D-02, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.034403 7 N s 10 4.881126 1 C s
159 4.150524 6 N s 39 3.911068 2 O s
188 -3.727192 7 N s 126 -3.502899 5 O s
155 3.129440 6 N s 12 2.981754 1 C py
25 -2.537190 1 C dxy 185 2.182833 7 N px
Vector 169 Occ=0.000000D+00 E= 3.705375D+00
MO Center= -2.2D-01, -2.7D-02, -5.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.393487 2 O s 10 -2.971098 1 C s
8 2.062067 1 C py 25 -1.908627 1 C dxy
97 -1.890847 4 C s 126 1.805938 5 O s
215 1.667166 9 H s 68 -1.608664 3 N s
95 -1.507545 4 C py 73 1.405792 3 N px
Vector 170 Occ=0.000000D+00 E= 3.756341D+00
MO Center= -2.8D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.209399 8 H pz 213 -0.710249 8 H pz
26 0.607525 1 C dxz 17 -0.315041 1 C pz
46 0.312600 2 O pz 191 0.308602 7 N pz
57 0.303594 2 O dyz 28 -0.283388 1 C dyz
20 -0.265539 1 C dxz 55 -0.259747 2 O dxz
Vector 171 Occ=0.000000D+00 E= 3.785982D+00
MO Center= -4.6D-01, 3.8D-01, -6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.834254 4 C dyz 220 0.816706 9 H pz
184 0.786692 7 N s 10 -0.701498 1 C s
39 -0.666301 2 O s 67 0.654506 3 N pz
68 0.631319 3 N s 154 0.608088 6 N pz
12 -0.597037 1 C py 84 0.586585 3 N dxz
Vector 172 Occ=0.000000D+00 E= 3.834892D+00
MO Center= -9.8D-02, -2.2D-02, 1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.220021 3 N s 97 -5.539851 4 C s
99 5.323413 4 C py 155 4.783606 6 N s
69 4.652549 3 N px 126 -4.546165 5 O s
10 -4.187164 1 C s 72 3.766411 3 N s
156 -2.901215 6 N px 12 -2.548365 1 C py
Vector 173 Occ=0.000000D+00 E= 3.931040D+00
MO Center= 3.2D-01, 3.6D-01, 2.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.601947 7 N s 97 2.964950 4 C s
39 -2.712815 2 O s 10 -2.122891 1 C s
12 -2.121011 1 C py 188 2.001613 7 N s
111 -1.888371 4 C dxx 226 -1.733431 10 H s
93 -1.698945 4 C s 112 -1.659748 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.956558D+00
MO Center= 1.0D+00, -5.3D-02, 1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.643887 4 C s 99 -1.175043 4 C py
183 -1.082535 7 N pz 184 1.058935 7 N s
155 -1.037312 6 N s 126 0.928366 5 O s
156 0.920526 6 N px 179 0.860175 7 N pz
157 0.823189 6 N py 225 -0.746809 10 H s
Vector 175 Occ=0.000000D+00 E= 4.036351D+00
MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.702541 3 N s 184 -3.160038 7 N s
155 2.992746 6 N s 99 2.324768 4 C py
11 2.062537 1 C px 12 -2.052059 1 C py
70 -1.965377 3 N py 69 1.848506 3 N px
188 -1.829387 7 N s 97 -1.653074 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052071D+00
MO Center= -9.2D-01, 9.8D-02, -8.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.372857 3 N pz 67 -1.238423 3 N pz
63 0.970079 3 N pz 220 0.672899 9 H pz
183 -0.570851 7 N pz 68 0.501445 3 N s
223 -0.500937 9 H pz 13 -0.451395 1 C pz
187 0.451156 7 N pz 179 0.437557 7 N pz
Vector 177 Occ=0.000000D+00 E= 4.066030D+00
MO Center= 7.3D-02, -1.3D-01, 4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.797781 1 C dxy 39 -2.026586 2 O s
226 -1.768434 10 H s 216 1.644515 9 H s
73 1.373564 3 N px 156 1.303164 6 N px
160 1.272623 6 N px 10 1.208322 1 C s
14 1.111858 1 C s 184 1.038483 7 N s
Vector 178 Occ=0.000000D+00 E= 4.101324D+00
MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -1.199893 6 N pz 68 1.177495 3 N s
154 1.116461 6 N pz 155 1.056226 6 N s
156 -0.892020 6 N px 183 -0.866121 7 N pz
97 -0.858527 4 C s 150 -0.858203 6 N pz
12 -0.845344 1 C py 99 0.783017 4 C py
Vector 179 Occ=0.000000D+00 E= 4.125440D+00
MO Center= 3.2D-01, 1.5D-01, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.300744 7 N s 157 2.916351 6 N py
39 -2.455807 2 O s 98 -2.204447 4 C px
12 -2.078190 1 C py 70 -1.737171 3 N py
25 1.618948 1 C dxy 186 1.541076 7 N py
82 -1.240799 3 N dxx 188 1.203025 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174501D+00
MO Center= -4.6D-01, -1.0D+00, 6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.779505 4 C py 68 3.759757 3 N s
184 -3.575356 7 N s 159 3.300795 6 N s
155 3.272476 6 N s 126 -3.098347 5 O s
97 -2.860555 4 C s 188 -2.628478 7 N s
72 1.977726 3 N s 11 1.918411 1 C px
Vector 181 Occ=0.000000D+00 E= 4.218911D+00
MO Center= 4.7D-01, 1.7D-01, 7.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.902891 6 N s 68 3.315813 3 N s
184 2.269240 7 N s 93 -2.080394 4 C s
69 1.999935 3 N px 156 -1.982578 6 N px
114 -1.962870 4 C dyy 111 -1.946546 4 C dxx
101 1.855528 4 C s 159 -1.813954 6 N s
Vector 182 Occ=0.000000D+00 E= 4.320245D+00
MO Center= -1.0D-02, -3.9D-01, 6.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.207778 3 N s 97 -3.669970 4 C s
69 2.960103 3 N px 70 -2.581800 3 N py
11 2.437986 1 C px 155 2.430579 6 N s
39 2.277344 2 O s 10 -2.256296 1 C s
72 2.012418 3 N s 98 -1.956032 4 C px
Vector 183 Occ=0.000000D+00 E= 4.330724D+00
MO Center= -4.3D-01, 1.8D-01, -4.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.734451 4 C s 68 -4.062794 3 N s
114 3.187487 4 C dyy 156 3.118126 6 N px
69 -3.078422 3 N px 99 -2.753337 4 C py
155 -2.710456 6 N s 184 -2.191794 7 N s
11 1.944101 1 C px 39 1.688825 2 O s
Vector 184 Occ=0.000000D+00 E= 4.867377D+00
MO Center= 4.9D-02, 6.4D-03, 4.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.348106 3 N dyz 167 0.935032 6 N dyz
86 -0.910280 3 N dyz 196 0.819191 7 N dyz
173 -0.784742 6 N dyz 202 -0.710141 7 N dyz
194 0.672923 7 N dxz 200 -0.444358 7 N dxz
13 -0.224528 1 C pz 129 -0.208839 5 O pz
Vector 185 Occ=0.000000D+00 E= 4.901250D+00
MO Center= 1.0D+00, 9.7D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.187182 6 N dxz 194 1.045570 7 N dxz
167 -0.963862 6 N dyz 171 -0.869875 6 N dxz
200 -0.712599 7 N dxz 173 0.642095 6 N dyz
196 0.558445 7 N dyz 26 -0.467047 1 C dxz
184 -0.424001 7 N s 187 0.359858 7 N pz
Vector 186 Occ=0.000000D+00 E= 4.913967D+00
MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.771091 7 N s 6 -3.249635 1 C s
24 -2.635024 1 C dxx 27 -2.126957 1 C dyy
185 -2.049245 7 N px 181 -1.956400 7 N px
68 -1.771195 3 N s 7 -1.740433 1 C px
198 1.715268 7 N dxx 11 -1.537001 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950285D+00
MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.619865 7 N dyz 202 -1.227381 7 N dyz
194 -0.795957 7 N dxz 80 -0.622397 3 N dyz
200 0.581216 7 N dxz 28 0.553719 1 C dyz
86 0.556080 3 N dyz 187 -0.463965 7 N pz
158 0.446962 6 N pz 78 -0.374943 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.981195D+00
MO Center= 5.5D-03, 6.8D-02, 2.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.436284 1 C s 97 -3.282097 4 C s
155 2.659579 6 N s 184 -2.604234 7 N s
93 1.659866 4 C s 66 -1.419805 3 N py
95 -1.338218 4 C py 39 -1.268085 2 O s
83 -1.229599 3 N dxy 186 -1.228177 7 N py
Vector 189 Occ=0.000000D+00 E= 4.994113D+00
MO Center= 3.6D-01, 3.4D-01, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.331114 6 N dyz 173 -1.086669 6 N dyz
80 -1.037857 3 N dyz 10 1.017517 1 C s
86 0.887819 3 N dyz 165 0.671426 6 N dxz
26 -0.631458 1 C dxz 171 -0.582086 6 N dxz
115 0.564912 4 C dyz 97 -0.556240 4 C s
Vector 190 Occ=0.000000D+00 E= 5.023114D+00
MO Center= -8.3D-01, -2.9D-02, -7.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.644944 3 N dxz 84 -1.486552 3 N dxz
28 0.643319 1 C dyz 115 -0.577206 4 C dyz
80 -0.534946 3 N dyz 38 -0.511089 2 O pz
86 0.485430 3 N dyz 42 0.472240 2 O pz
34 0.423816 2 O pz 129 0.370439 5 O pz
Vector 191 Occ=0.000000D+00 E= 5.072120D+00
MO Center= 6.5D-01, 1.4D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.361996 6 N dxz 171 -1.289960 6 N dxz
194 -1.081814 7 N dxz 200 1.076313 7 N dxz
26 0.739359 1 C dxz 80 0.565719 3 N dyz
86 -0.525014 3 N dyz 78 0.512493 3 N dxz
10 0.453997 1 C s 84 -0.409952 3 N dxz
Vector 192 Occ=0.000000D+00 E= 5.091561D+00
MO Center= 1.7D-01, 3.6D-01, 2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.256772 3 N s 184 3.915640 7 N s
97 -2.646895 4 C s 10 -2.443725 1 C s
188 -2.447364 7 N s 157 2.288801 6 N py
159 2.234097 6 N s 186 1.894437 7 N py
126 1.543202 5 O s 155 -1.405070 6 N s
Vector 193 Occ=0.000000D+00 E= 5.110099D+00
MO Center= -8.6D-01, -1.7D+00, 8.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.404975 2 O pz 34 -1.139317 2 O pz
42 -0.892554 2 O pz 78 0.773626 3 N dxz
84 -0.776133 3 N dxz 46 0.437185 2 O pz
17 -0.411032 1 C pz 13 0.302669 1 C pz
28 0.291250 1 C dyz 10 0.281362 1 C s
Vector 194 Occ=0.000000D+00 E= 5.119573D+00
MO Center= -5.6D-02, 4.7D-01, -2.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.808980 1 C s 184 -2.708550 7 N s
155 -2.091243 6 N s 215 1.647741 9 H s
25 1.228501 1 C dxy 65 1.222717 3 N px
82 -1.052896 3 N dxx 185 0.962374 7 N px
97 0.948789 4 C s 98 0.855663 4 C px
Vector 195 Occ=0.000000D+00 E= 5.154278D+00
MO Center= 6.6D-01, 1.4D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.556289 3 N s 170 2.177139 6 N dxy
155 -2.036615 6 N s 157 -2.011657 6 N py
126 -1.785191 5 O s 101 -1.732452 4 C s
14 1.677519 1 C s 98 1.577990 4 C px
39 1.509545 2 O s 93 1.363986 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206104D+00
MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.489275 5 O pz 121 -1.204454 5 O pz
129 -0.887181 5 O pz 133 0.511238 5 O pz
104 -0.478600 4 C pz 171 0.462054 6 N dxz
165 -0.372695 6 N dxz 84 -0.368425 3 N dxz
78 0.304783 3 N dxz 115 -0.300469 4 C dyz
Vector 197 Occ=0.000000D+00 E= 5.228193D+00
MO Center= 1.7D-01, 2.7D-02, 5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.668068 7 N s 68 2.280528 3 N s
126 1.979076 5 O s 12 -1.944606 1 C py
170 -1.907274 6 N dxy 185 -1.818392 7 N px
83 -1.549774 3 N dxy 199 -1.512166 7 N dxy
6 -1.435552 1 C s 11 -1.390790 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277578D+00
MO Center= 7.1D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.914303 6 N s 184 -5.831251 7 N s
186 -2.424408 7 N py 39 1.965795 2 O s
12 1.941005 1 C py 159 -1.831993 6 N s
11 1.705277 1 C px 199 1.603802 7 N dxy
193 -1.325912 7 N dxy 99 1.198728 4 C py
Vector 199 Occ=0.000000D+00 E= 5.301486D+00
MO Center= -4.7D-01, -3.8D-02, -2.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.667868 6 N s 188 3.483034 7 N s
101 3.347673 4 C s 68 3.063839 3 N s
83 3.014177 3 N dxy 155 3.023114 6 N s
14 -2.890407 1 C s 99 2.205082 4 C py
93 -1.977550 4 C s 97 1.675712 4 C s
Vector 200 Occ=0.000000D+00 E= 5.329817D+00
MO Center= 5.7D-01, 2.1D-01, 9.5D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.276181 6 N s 184 -2.132619 7 N s
99 1.872403 4 C py 126 -1.421434 5 O s
156 -1.251110 6 N px 130 -1.017023 5 O s
170 -0.985084 6 N dxy 159 0.977436 6 N s
98 -0.969900 4 C px 112 0.959130 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.396806D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.114388 1 C s 188 -2.099848 7 N s
159 1.625359 6 N s 216 -1.345321 9 H s
14 1.300438 1 C s 73 -1.273271 3 N px
160 -1.144277 6 N px 24 -1.132102 1 C dxx
6 -1.123383 1 C s 85 1.100568 3 N dyy
Vector 202 Occ=0.000000D+00 E= 5.595389D+00
MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.551885 7 N s 155 -3.777906 6 N s
159 2.974857 6 N s 25 2.671697 1 C dxy
188 -2.663528 7 N s 180 -1.909864 7 N s
97 -1.768563 4 C s 101 -1.714332 4 C s
225 1.680708 10 H s 203 -1.469438 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.762669D+00
MO Center= -2.3D-02, 2.0D-01, 1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.619531 7 N s 159 -2.408610 6 N s
215 2.317692 9 H s 72 2.300778 3 N s
112 -2.213002 4 C dxy 65 1.731830 3 N px
152 1.626669 6 N px 225 -1.629875 10 H s
68 -1.412352 3 N s 69 1.369451 3 N px
Vector 204 Occ=0.000000D+00 E= 5.794822D+00
MO Center= 2.2D-01, 1.1D-01, 5.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.184700 4 C s 114 -1.641581 4 C dyy
99 -1.471219 4 C py 126 1.442133 5 O s
156 1.399764 6 N px 12 1.336834 1 C py
82 1.201553 3 N dxx 226 -1.164123 10 H s
160 1.138614 6 N px 215 -1.115528 9 H s
Vector 205 Occ=0.000000D+00 E= 5.801739D+00
MO Center= -2.6D-01, -7.3D-01, 6.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.464769 7 N s 112 2.341341 4 C dxy
68 -1.888112 3 N s 69 -1.717412 3 N px
159 1.720883 6 N s 10 1.644723 1 C s
72 -1.560157 3 N s 12 1.484750 1 C py
83 -1.485972 3 N dxy 25 1.460740 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.965313D+00
MO Center= -2.0D-01, -5.9D-01, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.503111 6 N s 27 -2.171696 1 C dyy
68 1.913855 3 N s 7 1.598340 1 C px
184 -1.439499 7 N s 11 1.419809 1 C px
112 1.418996 4 C dxy 114 -1.421568 4 C dyy
72 1.319060 3 N s 69 1.306844 3 N px
Vector 207 Occ=0.000000D+00 E= 6.020172D+00
MO Center= -5.2D-02, 3.2D-01, 4.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.744864 3 N s 215 -3.669131 9 H s
225 3.146307 10 H s 155 -2.673040 6 N s
82 2.224629 3 N dxx 159 1.936472 6 N s
170 -1.902218 6 N dxy 72 -1.876437 3 N s
69 -1.699903 3 N px 156 -1.700739 6 N px
Vector 208 Occ=0.000000D+00 E= 6.286829D+00
MO Center= -5.9D-01, -1.4D+00, 8.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.542136 1 C dxy 37 -2.001160 2 O py
8 -1.574467 1 C py 27 1.443718 1 C dyy
54 -1.362698 2 O dxy 7 -1.247370 1 C px
93 1.248347 4 C s 155 -1.244479 6 N s
101 -1.165180 4 C s 33 1.132033 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614349D+00
MO Center= -3.0D-01, 1.7D+00, -1.8D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.520174 4 C dyy 95 2.863539 4 C py
124 2.376021 5 O py 93 2.074957 4 C s
25 -1.784340 1 C dxy 143 -1.696967 5 O dyy
155 -1.690874 6 N s 126 -1.629332 5 O s
112 -1.507252 4 C dxy 128 1.478392 5 O py
Vector 210 Occ=0.000000D+00 E= 6.842029D+00
MO Center= -4.3D-01, 1.7D+00, -2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.701898 5 O dxz 142 -0.885618 5 O dxz
49 0.640615 2 O dxz 113 0.428265 4 C dxz
51 -0.393980 2 O dyz 138 0.394614 5 O dyz
55 -0.378960 2 O dxz 57 0.237009 2 O dyz
134 -0.230229 5 O dxx 144 -0.206567 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863610D+00
MO Center= -8.3D-01, -1.4D+00, 5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.631245 2 O dxz 55 -0.988006 2 O dxz
136 -0.742275 5 O dxz 51 -0.611285 2 O dyz
142 0.397743 5 O dxz 57 0.384110 2 O dyz
26 0.351985 1 C dxz 28 -0.286721 1 C dyz
52 0.280003 2 O dzz 113 -0.248670 4 C dxz
Vector 212 Occ=0.000000D+00 E= 6.911053D+00
MO Center= -3.3D-01, 2.3D+00, -2.5D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.420867 4 C dyy 126 -0.993003 5 O s
134 -0.932188 5 O dxx 95 0.879512 4 C py
139 0.871659 5 O dzz 112 -0.859125 4 C dxy
93 0.677833 4 C s 99 0.668498 4 C py
159 0.659867 6 N s 124 0.656277 5 O py
Vector 213 Occ=0.000000D+00 E= 6.929975D+00
MO Center= -9.1D-01, -2.0D+00, 1.0D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.800352 2 O dyz 57 -1.215729 2 O dyz
49 0.776575 2 O dxz 28 -0.632041 1 C dyz
55 -0.512522 2 O dxz 26 -0.440119 1 C dxz
42 -0.343012 2 O pz 84 0.276325 3 N dxz
138 -0.191558 5 O dyz 136 0.187575 5 O dxz
Vector 214 Occ=0.000000D+00 E= 7.086747D+00
MO Center= -3.4D-01, 2.3D+00, -2.5D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.905766 5 O dyz 144 -1.417792 5 O dyz
115 -0.991766 4 C dyz 129 0.530026 5 O pz
136 -0.323232 5 O dxz 135 -0.303950 5 O dxy
171 0.269335 6 N dxz 139 -0.250413 5 O dzz
142 0.242135 5 O dxz 84 -0.239194 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.182522D+00
MO Center= -9.0D-01, -2.0D+00, 1.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.557410 2 O s 40 1.902258 2 O px
27 -1.664778 1 C dyy 205 -1.605574 8 H s
184 1.476116 7 N s 47 -1.073901 2 O dxx
25 1.039502 1 C dxy 6 -1.017855 1 C s
159 -0.999906 6 N s 58 -0.953244 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.295184D+00
MO Center= -6.9D-01, -4.3D-01, -2.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.149568 2 O s 126 3.109612 5 O s
41 1.492597 2 O py 128 -1.449395 5 O py
159 -1.436831 6 N s 24 -1.374269 1 C dxx
111 -1.280909 4 C dxx 114 -1.269935 4 C dyy
6 -1.159709 1 C s 25 -1.124122 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.309439D+00
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.673640 4 C dxy 135 -1.821143 5 O dxy
141 1.736170 5 O dxy 127 -1.010544 5 O px
184 -0.991394 7 N s 159 0.740664 6 N s
39 -0.674457 2 O s 151 0.673962 6 N s
64 -0.592512 3 N s 111 -0.586504 4 C dxx
Vector 218 Occ=0.000000D+00 E= 7.362258D+00
MO Center= -5.9D-01, 2.4D-01, -7.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.961222 5 O s 39 5.463907 2 O s
99 2.748477 4 C py 114 2.671623 4 C dyy
12 2.568368 1 C py 128 2.543049 5 O py
184 -1.733064 7 N s 93 1.502927 4 C s
24 -1.476785 1 C dxx 6 -1.347541 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445620D+00
MO Center= -8.9D-01, -1.8D+00, 7.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.176424 7 N s 126 2.893363 5 O s
159 -2.722508 6 N s 101 2.588245 4 C s
41 -2.472347 2 O py 54 -2.277575 2 O dxy
11 -2.247366 1 C px 14 -2.227401 1 C s
184 2.092480 7 N s 48 1.976751 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.783123D+00
MO Center= -2.8D-01, -7.7D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.239677 1 C s 6 5.557224 1 C s
97 3.575070 4 C s 18 -3.075757 1 C dxx
23 -3.076790 1 C dzz 21 -3.041275 1 C dyy
24 -2.960798 1 C dxx 27 -2.925916 1 C dyy
29 -2.894480 1 C dzz 93 1.791828 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874578D+00
MO Center= -1.3D-01, 1.1D+00, -8.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.032975 4 C s 93 5.445183 4 C s
159 -3.584294 6 N s 114 -3.203583 4 C dyy
188 3.108374 7 N s 108 -3.053419 4 C dyy
110 -3.014658 4 C dzz 105 -2.983860 4 C dxx
116 -2.842689 4 C dzz 111 -2.788341 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273228D+01
MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.226492 7 N s 155 -5.933856 6 N s
188 -5.058888 7 N s 180 4.954761 7 N s
159 4.479430 6 N s 151 -3.796699 6 N s
14 2.716617 1 C s 197 -2.522041 7 N dzz
192 -2.508236 7 N dxx 195 -2.449797 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281790D+01
MO Center= -9.9D-01, 1.7D-01, -1.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.744380 3 N s 64 6.413910 3 N s
81 -3.281512 3 N dzz 79 -3.235825 3 N dyy
76 -3.207732 3 N dxx 82 -3.061788 3 N dxx
85 -2.972927 3 N dyy 87 -2.830754 3 N dzz
72 -1.989838 3 N s 60 -1.887141 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288468D+01
MO Center= 1.0D+00, 4.3D-02, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.376953 6 N s 151 5.243850 6 N s
180 4.579544 7 N s 184 3.913166 7 N s
166 -2.566627 6 N dyy 168 -2.523199 6 N dzz
163 -2.481541 6 N dxx 172 -2.200051 6 N dyy
169 -2.132028 6 N dxx 195 -2.120460 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767312D+01
MO Center= -8.6D-01, -1.6D+00, 6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.182093 2 O s 39 6.167510 2 O s
47 -3.117890 2 O dxx 50 -3.110105 2 O dyy
52 -3.125101 2 O dzz 122 2.790980 5 O s
56 -2.643766 2 O dyy 58 -2.623104 2 O dzz
43 -2.599456 2 O s 53 -2.612408 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777640D+01
MO Center= -4.1D-01, 1.9D+00, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.988324 5 O s 122 6.944951 5 O s
39 -3.212990 2 O s 137 -3.131346 5 O dyy
134 -3.110162 5 O dxx 139 -3.116973 5 O dzz
99 -3.045747 4 C py 140 -2.779746 5 O dxx
145 -2.765684 5 O dzz 155 -2.709711 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579801D+01
MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.420852 4 C s 93 5.107239 4 C s
89 -4.520448 4 C s 159 -4.009790 6 N s
111 -3.371762 4 C dxx 116 -3.359342 4 C dzz
114 -3.266568 4 C dyy 188 3.249050 7 N s
110 -2.848902 4 C dzz 105 -2.755375 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588079D+01
MO Center= -2.9D-01, -8.9D-01, 7.7D-02, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.863207 1 C s 6 5.270780 1 C s
2 -4.532024 1 C s 97 3.493351 4 C s
29 -3.336820 1 C dzz 27 -3.235194 1 C dyy
24 -3.166967 1 C dxx 23 -2.859907 1 C dzz
18 -2.740263 1 C dxx 21 -2.726799 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.025136D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.950971 7 N s 180 4.263138 7 N s
188 -3.750992 7 N s 176 -3.550266 7 N s
68 3.302243 3 N s 155 3.106295 6 N s
151 2.566149 6 N s 201 -2.210148 7 N dyy
203 -2.149599 7 N dzz 175 2.113185 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118469D+01
MO Center= 7.4D-01, 4.9D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.244090 6 N s 184 -6.926363 7 N s
188 5.259197 7 N s 159 -4.863563 6 N s
68 4.026263 3 N s 147 -3.211154 6 N s
151 3.124903 6 N s 180 -2.748977 7 N s
176 2.659472 7 N s 14 -2.606284 1 C s
Vector 231 Occ=0.000000D+00 E= 5.137083D+01
MO Center= -4.0D-01, 2.9D-01, -3.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.061702 3 N s 155 -4.514546 6 N s
64 4.089424 3 N s 159 4.057745 6 N s
60 -3.827114 3 N s 82 -2.907278 3 N dxx
72 -2.885818 3 N s 85 -2.720591 3 N dyy
151 -2.582958 6 N s 87 -2.537742 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707448D+01
MO Center= -5.7D-01, 6.2D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.749055 5 O s 122 3.981126 5 O s
39 3.620307 2 O s 118 -3.376462 5 O s
35 3.351813 2 O s 31 -2.731421 2 O s
117 2.112967 5 O s 140 -1.990349 5 O dxx
145 -1.986784 5 O dzz 43 -1.972633 2 O s
Vector 233 Occ=0.000000D+00 E= 6.741891D+01
MO Center= -7.0D-01, -3.5D-01, -3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.866660 2 O s 126 -5.870223 5 O s
35 3.980672 2 O s 31 -3.404062 2 O s
184 -3.080402 7 N s 122 -3.045600 5 O s
118 2.744427 5 O s 99 2.724275 4 C py
155 2.566779 6 N s 30 2.119104 2 O s
center of mass
--------------
x = -0.19957347 y = 0.11212724 z = 0.02116186
moments of inertia (a.u.)
------------------
795.442974764124 -71.493823113810 -24.416733462657
-71.493823113810 249.583970474796 65.956375727733
-24.416733462657 65.956375727733 1025.980634550210
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.048017 5.152964 5.152964 -10.353946
1 0 1 0 -1.302608 -2.762594 -2.762594 4.222580
1 0 0 1 0.107752 -0.565148 -0.565148 1.238047
2 2 0 0 -25.474905 -80.846909 -80.846909 136.218913
2 1 1 0 2.269584 -18.214079 -18.214079 38.697742
2 1 0 1 0.204286 -6.510045 -6.510045 13.224376
2 0 2 0 -33.158786 -221.545077 -221.545077 409.931368
2 0 1 1 0.476159 17.249680 17.249680 -34.023201
2 0 0 2 -30.178653 -17.611958 -17.611958 5.045263
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561127 -1.839961 0.158306 0.000301 -0.000786 -0.000206
2 O -1.752383 -4.056465 0.210286 0.000580 0.000285 0.000025
3 N -1.901587 0.328394 -0.205466 -0.001236 0.000971 -0.000248
4 C -0.190464 2.352367 -0.187395 -0.000269 -0.000618 0.000316
5 O -0.629694 4.570604 -0.479358 0.000080 0.000417 -0.000394
6 N 2.046112 1.134257 0.240240 0.000326 0.000154 0.000236
7 N 1.819003 -1.470844 0.425429 -0.000304 -0.000032 -0.000139
8 H -0.509732 -5.355872 0.499349 -0.000271 0.000183 -0.000007
9 H -3.775252 0.493535 -0.441298 0.001052 -0.000316 0.000380
10 H 3.752490 1.954730 0.285691 -0.000260 -0.000259 0.000038
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.70 |
----------------------------------------
| WALL | 0.01 | 14.72 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 24 -392.70914625 -1.0D-05 0.00111 0.00024 0.00382 0.01254 2470.5
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 1.33188 -0.00057
2 Stretch 1 3 1.36266 0.00044
3 Stretch 1 7 1.28238 -0.00037
4 Stretch 2 8 0.96365 -0.00031
5 Stretch 3 4 1.40254 -0.00026
6 Stretch 3 9 1.00314 -0.00111
7 Stretch 4 5 1.20656 0.00044
8 Stretch 4 6 1.36656 0.00016
9 Stretch 6 7 1.38725 -0.00004
10 Stretch 6 10 1.00222 -0.00035
11 Bend 1 2 8 107.98056 0.00006
12 Bend 1 3 4 107.81816 -0.00009
13 Bend 1 3 9 127.26105 -0.00008
14 Bend 1 7 6 103.21835 0.00006
15 Bend 2 1 3 119.87443 0.00001
16 Bend 2 1 7 126.63588 -0.00004
17 Bend 3 1 7 113.48962 0.00003
18 Bend 3 4 5 128.14765 0.00008
19 Bend 3 4 6 101.54089 -0.00003
20 Bend 4 3 9 124.92041 0.00017
21 Bend 4 6 7 113.91639 0.00004
22 Bend 4 6 10 125.44641 0.00004
23 Bend 5 4 6 130.31146 -0.00005
24 Bend 7 6 10 120.45456 -0.00008
25 Torsion 1 3 4 5 178.97824 -0.00010
26 Torsion 1 3 4 6 -0.98908 -0.00007
27 Torsion 1 7 6 4 -1.16013 -0.00004
28 Torsion 1 7 6 10 -176.50999 0.00002
29 Torsion 2 1 3 4 -179.72387 0.00002
30 Torsion 2 1 3 9 0.49176 -0.00000
31 Torsion 2 1 7 6 -179.46374 0.00003
32 Torsion 3 1 2 8 -179.47031 0.00004
33 Torsion 3 1 7 6 0.44457 -0.00001
34 Torsion 3 4 6 7 1.33735 0.00007
35 Torsion 3 4 6 10 176.41615 0.00001
36 Torsion 4 3 1 7 0.36098 0.00006
37 Torsion 5 4 3 9 -1.23106 -0.00009
38 Torsion 5 4 6 7 -178.62894 0.00011
39 Torsion 5 4 6 10 -3.55014 0.00004
40 Torsion 6 4 3 9 178.80162 -0.00005
41 Torsion 7 1 2 8 0.43272 -0.00000
42 Torsion 7 1 3 9 -179.42340 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2471.8
Time prior to 1st pass: 2471.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7091462580 -6.96D+02 4.62D-05 3.61D-05 2478.8
d= 0,ls=0.0,diis 2 -392.7091515311 -5.27D-06 6.72D-06 1.38D-06 2485.7
d= 0,ls=0.0,diis 3 -392.7091516961 -1.65D-07 2.44D-06 1.19D-06 2492.7
Total DFT energy = -392.709151696060
One electron energy = -1134.720622925714
Coulomb energy = 489.026187536343
Exchange-Corr. energy = -49.825359478343
Nuclear repulsion energy = 302.810643171654
Numeric. integr. density = 51.999986672084
Total iterative time = 20.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970459D+01
MO Center= -9.3D-01, -2.1D+00, 1.1D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025289 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960213D+01
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464456 5 O s
126 0.029978 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482371D+01
MO Center= 1.1D+00, 6.0D-01, 1.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458878 6 N s
155 0.039774 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481972D+01
MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458887 3 N s
68 0.038249 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479207D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458861 7 N s
184 0.041121 7 N s 188 -0.029098 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069530D+01
MO Center= -3.0D-01, -9.7D-01, 8.4D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453216 1 C s
10 0.070008 1 C s 6 0.028083 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069092D+01
MO Center= -1.0D-01, 1.2D+00, -9.9D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566502 4 C s 89 0.453283 4 C s
97 0.068566 4 C s 93 0.026722 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260782D+00
MO Center= -4.7D-01, -1.4D+00, 9.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404867 2 O s 39 0.250504 2 O s
6 0.211957 1 C s 64 0.153694 3 N s
180 0.142768 7 N s 31 -0.138227 2 O s
151 0.128920 6 N s 10 0.099500 1 C s
93 0.090751 4 C s 2 -0.088592 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209657D+00
MO Center= -1.2D-01, 1.4D-01, 2.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.273676 2 O s 151 -0.231680 6 N s
122 -0.222853 5 O s 93 -0.209201 4 C s
39 0.197965 2 O s 126 -0.172403 5 O s
64 -0.165481 3 N s 180 -0.131503 7 N s
97 -0.096469 4 C s 31 -0.093466 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147390D+00
MO Center= -3.0D-02, 1.2D+00, -9.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397427 5 O s 126 0.264205 5 O s
180 -0.198306 7 N s 151 -0.163167 6 N s
118 -0.136866 5 O s 35 0.124717 2 O s
93 0.116127 4 C s 95 0.113590 4 C py
91 0.096366 4 C py 6 -0.089136 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047896D+00
MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419680 3 N s 151 -0.234570 6 N s
68 0.183959 3 N s 180 -0.172915 7 N s
60 -0.144148 3 N s 155 -0.124409 6 N s
184 -0.098502 7 N s 59 -0.092866 3 N s
147 0.082731 6 N s 6 0.074771 1 C s
Vector 12 Occ=2.000000D+00 E=-9.401915D-01
MO Center= 5.3D-01, 3.6D-03, 9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301891 6 N s 180 -0.297535 7 N s
6 -0.216556 1 C s 122 -0.139956 5 O s
155 0.139403 6 N s 93 0.135341 4 C s
184 -0.119271 7 N s 35 0.112491 2 O s
147 -0.101385 6 N s 176 0.100359 7 N s
Vector 13 Occ=2.000000D+00 E=-7.759411D-01
MO Center= -2.0D-01, -3.7D-01, 4.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.214231 4 C s 37 -0.177739 2 O py
66 0.153208 3 N py 152 -0.141412 6 N px
6 -0.134665 1 C s 7 0.129661 1 C px
33 -0.119706 2 O py 225 -0.117800 10 H s
41 -0.116787 2 O py 151 -0.114730 6 N s
Vector 14 Occ=2.000000D+00 E=-7.561451D-01
MO Center= -3.1D-01, -1.8D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239061 1 C s 180 -0.168238 7 N s
65 0.155141 3 N px 93 0.149640 4 C s
37 0.144063 2 O py 215 -0.144640 9 H s
64 -0.138985 3 N s 152 -0.127850 6 N px
68 -0.115219 3 N s 153 0.114061 6 N py
Vector 15 Occ=2.000000D+00 E=-6.631159D-01
MO Center= -2.9D-01, -4.2D-01, 3.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197742 1 C py 66 -0.156229 3 N py
93 -0.149820 4 C s 182 0.147722 7 N py
153 -0.143718 6 N py 4 0.128156 1 C py
65 0.128264 3 N px 37 -0.127346 2 O py
126 0.124232 5 O s 215 -0.120922 9 H s
Vector 16 Occ=2.000000D+00 E=-6.350273D-01
MO Center= -1.2D-01, -6.4D-01, 7.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.214886 2 O py 153 -0.162225 6 N py
66 0.147604 3 N py 33 0.144451 2 O py
41 0.143417 2 O py 205 -0.133507 8 H s
8 -0.125770 1 C py 93 0.114514 4 C s
94 -0.113883 4 C px 149 -0.106380 6 N py
Vector 17 Occ=2.000000D+00 E=-5.985996D-01
MO Center= 4.6D-03, 3.6D-01, -7.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.212989 6 N px 65 0.197371 3 N px
94 -0.154731 4 C px 225 0.152120 10 H s
148 0.142643 6 N px 215 -0.138648 9 H s
61 0.130875 3 N px 156 0.113686 6 N px
224 0.104724 10 H s 90 -0.103723 4 C px
Vector 18 Occ=2.000000D+00 E=-5.946359D-01
MO Center= -8.8D-02, -4.6D-02, 3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.162281 1 C pz 67 0.156937 3 N pz
38 0.138990 2 O pz 154 0.135320 6 N pz
71 0.124449 3 N pz 183 0.123410 7 N pz
42 0.119462 2 O pz 94 -0.117167 4 C px
152 0.113467 6 N px 96 0.110032 4 C pz
Vector 19 Occ=2.000000D+00 E=-5.334297D-01
MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265155 5 O s 124 0.251098 5 O py
36 0.223681 2 O px 122 0.205922 5 O s
120 0.177815 5 O py 40 0.173867 2 O px
95 -0.174139 4 C py 128 0.159683 5 O py
32 0.152532 2 O px 93 -0.146226 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119374D-01
MO Center= -4.1D-01, -4.8D-01, 1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.300649 2 O pz 42 0.263823 2 O pz
34 0.200842 2 O pz 96 -0.182482 4 C pz
125 -0.152948 5 O pz 154 -0.135514 6 N pz
129 -0.129960 5 O pz 9 0.119669 1 C pz
92 -0.114996 4 C pz 158 -0.115275 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.111554D-01
MO Center= -4.5D-01, -2.5D-01, -3.6D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.269173 2 O px 40 0.210355 2 O px
39 -0.202365 2 O s 124 -0.189369 5 O py
32 0.183482 2 O px 126 -0.156003 5 O s
122 -0.135482 5 O s 120 -0.134652 5 O py
95 0.131507 4 C py 35 -0.130256 2 O s
Vector 22 Occ=2.000000D+00 E=-4.295515D-01
MO Center= 2.0D-01, 4.1D-01, 1.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.225129 5 O pz 183 -0.217199 7 N pz
129 0.191009 5 O pz 154 -0.183238 6 N pz
187 -0.178503 7 N pz 38 0.158854 2 O pz
158 -0.154212 6 N pz 121 0.150757 5 O pz
42 0.145919 2 O pz 179 -0.140359 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.259051D-01
MO Center= 7.9D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253484 7 N s 181 0.252622 7 N px
185 0.214059 7 N px 184 0.212422 7 N s
177 0.177503 7 N px 182 -0.172841 7 N py
186 -0.152242 7 N py 6 -0.140907 1 C s
123 0.138538 5 O px 151 -0.129217 6 N s
Vector 24 Occ=2.000000D+00 E=-3.942940D-01
MO Center= -5.3D-01, 9.9D-02, -4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323462 3 N pz 71 0.296125 3 N pz
63 0.207752 3 N pz 38 -0.174310 2 O pz
154 -0.174783 6 N pz 42 -0.163511 2 O pz
158 -0.160048 6 N pz 125 -0.133663 5 O pz
34 -0.116581 2 O pz 129 -0.115491 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.569938D-01
MO Center= -1.2D-01, 1.6D+00, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.364475 5 O px 127 0.331437 5 O px
119 0.247413 5 O px 184 -0.146702 7 N s
159 -0.144814 6 N s 112 0.143933 4 C dxy
66 0.127732 3 N py 182 0.108059 7 N py
153 -0.093822 6 N py 152 0.089566 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906506D-01
MO Center= 3.1D-01, 2.9D-01, 4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245240 6 N pz 154 0.236486 6 N pz
183 -0.228583 7 N pz 187 -0.224883 7 N pz
125 -0.215050 5 O pz 129 -0.199570 5 O pz
9 -0.164496 1 C pz 13 -0.155959 1 C pz
150 0.154404 6 N pz 179 -0.150535 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.157990D-02
MO Center= -6.8D-01, -2.3D+00, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.843346 4 C s 207 -1.718521 8 H s
188 1.537184 7 N s 16 -1.477873 1 C py
14 -1.424680 1 C s 72 1.225271 3 N s
217 -0.970058 9 H s 103 -0.609073 4 C py
73 -0.457839 3 N px 227 -0.443608 10 H s
Vector 28 Occ=0.000000D+00 E= 6.634708D-03
MO Center= 2.9D-01, -3.9D-01, 6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.598621 8 H s 227 -1.488805 10 H s
217 -1.320539 9 H s 16 1.079497 1 C py
188 1.001583 7 N s 160 0.704740 6 N px
161 0.528717 6 N py 226 -0.525141 10 H s
73 -0.478086 3 N px 130 0.459371 5 O s
Vector 29 Occ=0.000000D+00 E= 1.167645D-02
MO Center= 1.9D-01, 4.5D-01, -3.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.196151 9 H s 227 -2.179477 10 H s
188 1.986285 7 N s 14 -1.604733 1 C s
160 1.575571 6 N px 73 1.555950 3 N px
101 1.515024 4 C s 159 -1.496930 6 N s
16 -0.952017 1 C py 216 0.781782 9 H s
Vector 30 Occ=0.000000D+00 E= 4.192936D-02
MO Center= -3.0D-01, -3.8D-01, 9.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.597529 1 C pz 104 0.973112 4 C pz
75 -0.731725 3 N pz 191 -0.442359 7 N pz
160 0.380874 6 N px 16 0.352326 1 C py
46 -0.234062 2 O pz 162 -0.233624 6 N pz
226 -0.222721 10 H s 133 -0.218862 5 O pz
Vector 31 Occ=0.000000D+00 E= 5.160687D-02
MO Center= -8.2D-02, -3.9D-02, -3.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.386860 1 C s 101 5.031090 4 C s
72 -3.447143 3 N s 188 -3.171571 7 N s
97 1.916291 4 C s 10 1.873304 1 C s
217 -1.658176 9 H s 227 -1.585545 10 H s
73 -1.469507 3 N px 159 -1.464189 6 N s
Vector 32 Occ=0.000000D+00 E= 5.991909D-02
MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.695957 4 C s 103 -3.712539 4 C py
16 -3.013886 1 C py 159 -2.676873 6 N s
72 -2.392889 3 N s 15 -2.293875 1 C px
130 2.154388 5 O s 43 -2.092035 2 O s
207 -1.939920 8 H s 10 1.471056 1 C s
Vector 33 Occ=0.000000D+00 E= 6.228049D-02
MO Center= 3.9D-01, -3.6D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.958996 7 N s 15 -4.342691 1 C px
159 -2.836108 6 N s 72 -2.238084 3 N s
16 2.075160 1 C py 101 1.820516 4 C s
102 1.728822 4 C px 217 -1.642159 9 H s
130 -1.555148 5 O s 207 1.287967 8 H s
Vector 34 Occ=0.000000D+00 E= 7.025102D-02
MO Center= 2.0D-01, -4.1D-01, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.673813 1 C pz 191 -0.561279 7 N pz
187 -0.375004 7 N pz 104 0.365638 4 C pz
162 0.343803 6 N pz 9 0.328546 1 C pz
100 -0.269807 4 C pz 75 -0.256520 3 N pz
101 -0.249230 4 C s 183 -0.243354 7 N pz
Vector 35 Occ=0.000000D+00 E= 8.416815D-02
MO Center= -3.7D-01, 3.6D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.070164 1 C pz 104 -1.750281 4 C pz
191 -0.767254 7 N pz 160 -0.472112 6 N px
100 0.465244 4 C pz 162 0.429617 6 N pz
46 -0.387328 2 O pz 75 -0.366072 3 N pz
133 0.291513 5 O pz 226 0.271441 10 H s
Vector 36 Occ=0.000000D+00 E= 9.174991D-02
MO Center= -2.7D-01, 9.6D-01, -9.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.845157 4 C pz 17 -0.923712 1 C pz
162 -0.743865 6 N pz 133 -0.657488 5 O pz
100 0.603045 4 C pz 75 -0.532651 3 N pz
191 0.498193 7 N pz 13 0.322539 1 C pz
96 0.288644 4 C pz 101 0.287014 4 C s
Vector 37 Occ=0.000000D+00 E= 9.639442D-02
MO Center= 2.5D-02, -7.9D-01, 8.7D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.184055 7 N s 72 6.664803 3 N s
14 5.202652 1 C s 159 4.631096 6 N s
16 -4.497316 1 C py 101 -3.746671 4 C s
207 -3.727343 8 H s 103 3.482331 4 C py
43 -3.052332 2 O s 102 2.917349 4 C px
Vector 38 Occ=0.000000D+00 E= 1.088858D-01
MO Center= -1.4D-01, 9.5D-01, -7.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.507523 6 N s 14 8.361423 1 C s
101 -7.781971 4 C s 102 -6.484537 4 C px
72 -3.406229 3 N s 227 3.117574 10 H s
103 3.053196 4 C py 217 -3.020698 9 H s
188 -2.679248 7 N s 15 -2.376071 1 C px
Vector 39 Occ=0.000000D+00 E= 1.178070D-01
MO Center= 7.6D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.168466 4 C s 14 -17.341092 1 C s
188 11.926027 7 N s 16 -10.590692 1 C py
159 -8.509905 6 N s 103 -7.783309 4 C py
207 -3.205735 8 H s 74 -2.797911 3 N py
190 2.721661 7 N py 161 2.614345 6 N py
Vector 40 Occ=0.000000D+00 E= 1.366503D-01
MO Center= 7.4D-02, 1.6D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.038047 6 N s 188 -2.169802 7 N s
73 -1.882607 3 N px 16 1.758211 1 C py
14 1.615536 1 C s 101 -1.614870 4 C s
72 -1.381109 3 N s 160 -1.313536 6 N px
161 -1.278633 6 N py 217 -1.134292 9 H s
Vector 41 Occ=0.000000D+00 E= 1.380877D-01
MO Center= -2.4D+00, 1.7D-01, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.477932 6 N s 14 9.099051 1 C s
16 7.205793 1 C py 101 -7.142946 4 C s
73 -6.242672 3 N px 188 -5.901067 7 N s
72 -4.929219 3 N s 217 -4.918314 9 H s
103 3.282420 4 C py 160 -3.188838 6 N px
Vector 42 Occ=0.000000D+00 E= 1.440568D-01
MO Center= 1.1D+00, 5.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.286611 1 C s 188 7.214629 7 N s
159 -6.451337 6 N s 161 5.150329 6 N py
101 -4.340243 4 C s 190 3.678707 7 N py
160 3.579835 6 N px 227 -2.510292 10 H s
72 2.336198 3 N s 74 1.862862 3 N py
Vector 43 Occ=0.000000D+00 E= 1.527853D-01
MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.212671 7 N s 159 -6.893607 6 N s
160 -4.409338 6 N px 190 4.246998 7 N py
227 3.414200 10 H s 73 -3.354366 3 N px
101 -3.013606 4 C s 161 2.591458 6 N py
16 -1.933094 1 C py 97 -1.909777 4 C s
Vector 44 Occ=0.000000D+00 E= 1.726894D-01
MO Center= -3.9D-01, -1.2D+00, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.903013 4 C s 16 -12.253210 1 C py
14 -9.641042 1 C s 159 -6.687173 6 N s
10 5.277287 1 C s 103 -5.143871 4 C py
188 4.734852 7 N s 207 -4.047769 8 H s
190 3.711171 7 N py 160 -2.487814 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854664D-01
MO Center= 3.8D-01, -5.3D-01, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.680178 4 C s 97 -3.337978 4 C s
15 -2.638735 1 C px 188 -2.467224 7 N s
189 2.408873 7 N px 103 -2.344106 4 C py
160 -2.135528 6 N px 190 -2.003979 7 N py
43 -1.975230 2 O s 72 -1.980028 3 N s
Vector 46 Occ=0.000000D+00 E= 2.001424D-01
MO Center= 8.7D-02, 1.8D-02, -9.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.704943 4 C s 159 -6.416211 6 N s
72 -6.114009 3 N s 16 -5.562963 1 C py
14 -4.671263 1 C s 97 4.319709 4 C s
103 -4.079022 4 C py 188 2.001759 7 N s
73 -1.759532 3 N px 190 1.552701 7 N py
Vector 47 Occ=0.000000D+00 E= 2.009606D-01
MO Center= -1.7D-01, 3.6D-01, 9.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.996486 4 C s 72 -4.480046 3 N s
16 -4.437443 1 C py 159 -4.235366 6 N s
14 -3.855705 1 C s 103 -2.833099 4 C py
97 2.748136 4 C s 104 1.776874 4 C pz
75 -1.744015 3 N pz 162 -1.625948 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.078791D-01
MO Center= 6.5D-01, -8.0D-01, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.855702 7 N pz 162 -2.147383 6 N pz
17 -1.163721 1 C pz 75 0.855866 3 N pz
46 -0.687504 2 O pz 159 0.657547 6 N s
187 -0.588206 7 N pz 189 -0.444773 7 N px
104 0.404786 4 C pz 16 -0.345442 1 C py
Vector 49 Occ=0.000000D+00 E= 2.179623D-01
MO Center= 1.3D-01, -1.1D+00, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.906569 1 C s 72 -8.839437 3 N s
16 6.064476 1 C py 188 -4.138578 7 N s
10 4.113743 1 C s 97 3.790389 4 C s
101 -3.489059 4 C s 206 2.989614 8 H s
159 -2.776692 6 N s 184 1.875469 7 N s
Vector 50 Occ=0.000000D+00 E= 2.294880D-01
MO Center= -5.0D-01, 1.0D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.144224 1 C s 74 5.376742 3 N py
16 5.343172 1 C py 15 -3.835444 1 C px
102 3.580707 4 C px 101 -3.152545 4 C s
190 -3.056382 7 N py 160 2.794383 6 N px
159 -2.425452 6 N s 161 -2.314460 6 N py
Vector 51 Occ=0.000000D+00 E= 2.425685D-01
MO Center= -1.9D-01, -4.3D-01, 1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.498922 6 N s 101 -11.662195 4 C s
14 8.938472 1 C s 72 -8.232842 3 N s
16 7.390554 1 C py 190 -6.269351 7 N py
188 -4.841293 7 N s 74 4.286680 3 N py
15 -3.837954 1 C px 43 -3.610189 2 O s
Vector 52 Occ=0.000000D+00 E= 2.482424D-01
MO Center= -1.2D-01, -9.4D-01, -2.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.457303 1 C s 16 7.998583 1 C py
101 -7.832568 4 C s 161 6.270513 6 N py
188 6.113132 7 N s 10 5.764516 1 C s
72 -5.577504 3 N s 159 -4.453282 6 N s
73 -2.978871 3 N px 97 2.764510 4 C s
Vector 53 Occ=0.000000D+00 E= 2.506741D-01
MO Center= -6.3D-01, -1.2D+00, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.756955 1 C pz 46 -1.979569 2 O pz
14 1.800738 1 C s 191 -1.601884 7 N pz
101 -1.591490 4 C s 16 1.504079 1 C py
75 -1.301205 3 N pz 72 -1.074679 3 N s
10 0.808204 1 C s 133 -0.608059 5 O pz
Vector 54 Occ=0.000000D+00 E= 2.701674D-01
MO Center= -3.3D-02, 2.4D-01, 4.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.649136 1 C s 159 6.160149 6 N s
188 -5.803205 7 N s 73 -4.651125 3 N px
216 -4.219566 9 H s 226 -3.889998 10 H s
10 3.678631 1 C s 74 3.456305 3 N py
101 -2.551376 4 C s 97 2.537995 4 C s
Vector 55 Occ=0.000000D+00 E= 2.820142D-01
MO Center= -6.2D-02, 2.7D-01, -1.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.965645 7 N s 14 10.544482 1 C s
101 -9.062683 4 C s 226 4.403222 10 H s
74 4.327283 3 N py 160 -4.073878 6 N px
43 -3.985145 2 O s 73 3.996596 3 N px
216 3.742505 9 H s 161 -3.523528 6 N py
Vector 56 Occ=0.000000D+00 E= 2.935409D-01
MO Center= 4.5D-02, -5.9D-02, 4.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.446047 7 N s 72 -12.307196 3 N s
161 8.907209 6 N py 159 -8.283666 6 N s
216 6.049221 9 H s 73 5.203781 3 N px
101 -5.143841 4 C s 190 5.074681 7 N py
102 -4.812764 4 C px 14 4.234511 1 C s
Vector 57 Occ=0.000000D+00 E= 3.041203D-01
MO Center= -6.1D-01, -4.3D-01, 6.2D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.813541 6 N s 188 -7.148281 7 N s
72 5.998661 3 N s 101 -4.163479 4 C s
160 -3.424517 6 N px 16 -2.853436 1 C py
45 -2.686496 2 O py 206 -2.350968 8 H s
130 -2.286310 5 O s 189 2.143854 7 N px
Vector 58 Occ=0.000000D+00 E= 3.187139D-01
MO Center= 5.4D-02, 4.6D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.886554 7 N s 159 15.567684 6 N s
190 -8.523133 7 N py 101 7.808266 4 C s
14 -6.454593 1 C s 206 -4.578216 8 H s
103 -4.141433 4 C py 43 3.974582 2 O s
161 -3.921883 6 N py 97 3.606434 4 C s
Vector 59 Occ=0.000000D+00 E= 3.207208D-01
MO Center= -3.3D-01, 1.7D+00, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.679549 7 N s 159 -3.247248 6 N s
104 2.980994 4 C pz 133 -2.434097 5 O pz
17 -2.228218 1 C pz 190 1.843194 7 N py
162 -1.366577 6 N pz 101 -1.258873 4 C s
46 1.173166 2 O pz 14 1.038957 1 C s
Vector 60 Occ=0.000000D+00 E= 3.355852D-01
MO Center= 3.0D-02, 9.5D-01, -5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.976645 1 C s 101 -13.027095 4 C s
188 -7.806862 7 N s 72 6.046819 3 N s
73 5.816259 3 N px 103 5.442254 4 C py
16 5.225203 1 C py 97 -3.907110 4 C s
161 3.132898 6 N py 216 3.129163 9 H s
Vector 61 Occ=0.000000D+00 E= 3.398348D-01
MO Center= -4.9D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.770388 6 N s 188 -31.438916 7 N s
14 17.355058 1 C s 101 -17.269673 4 C s
190 -9.657388 7 N py 103 8.556166 4 C py
161 -7.571960 6 N py 97 -6.087287 4 C s
16 5.746316 1 C py 73 4.445691 3 N px
Vector 62 Occ=0.000000D+00 E= 3.495222D-01
MO Center= 2.9D-02, 1.1D+00, -6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.351836 6 N s 188 -14.214233 7 N s
14 10.072141 1 C s 101 -9.952137 4 C s
160 -9.034099 6 N px 73 -7.745535 3 N px
161 -5.968462 6 N py 72 -5.758868 3 N s
103 5.622190 4 C py 16 4.799179 1 C py
Vector 63 Occ=0.000000D+00 E= 3.645774D-01
MO Center= 1.6D-02, 3.5D-01, -4.3D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.363085 6 N s 188 -23.016435 7 N s
101 -20.744015 4 C s 14 18.293572 1 C s
16 15.590597 1 C py 72 -11.642177 3 N s
190 -10.829997 7 N py 161 -9.199732 6 N py
103 8.103912 4 C py 130 7.022055 5 O s
Vector 64 Occ=0.000000D+00 E= 3.762620D-01
MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.808378 7 N s 43 -13.156482 2 O s
101 9.783356 4 C s 159 -9.231764 6 N s
16 -6.556912 1 C py 97 5.711663 4 C s
160 5.360624 6 N px 161 4.032144 6 N py
14 -4.004301 1 C s 74 -3.972538 3 N py
Vector 65 Occ=0.000000D+00 E= 3.878676D-01
MO Center= 1.8D-02, -2.8D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.324724 4 C s 16 -9.104191 1 C py
160 -7.981640 6 N px 14 -6.657597 1 C s
188 6.609898 7 N s 159 -6.087158 6 N s
190 5.735572 7 N py 226 5.527825 10 H s
72 -5.456884 3 N s 10 5.424883 1 C s
Vector 66 Occ=0.000000D+00 E= 4.034695D-01
MO Center= -6.4D-01, 1.2D+00, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.060310 5 O s 188 -10.035312 7 N s
74 -6.477263 3 N py 161 -5.011494 6 N py
159 4.641328 6 N s 132 -4.288293 5 O py
97 -4.240845 4 C s 101 -3.343847 4 C s
190 -3.240881 7 N py 45 -3.074281 2 O py
Vector 67 Occ=0.000000D+00 E= 4.762752D-01
MO Center= -4.6D-01, -4.8D-03, -2.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.912162 6 N s 101 -7.751827 4 C s
216 -6.571947 9 H s 73 -5.483097 3 N px
16 4.955181 1 C py 188 -4.822105 7 N s
130 4.260626 5 O s 14 4.039311 1 C s
12 3.435801 1 C py 43 3.089301 2 O s
Vector 68 Occ=0.000000D+00 E= 5.056926D-01
MO Center= -3.6D-02, 3.1D-01, -1.8D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.141073 6 N s 188 -12.907298 7 N s
97 -11.449266 4 C s 101 -9.799481 4 C s
14 7.791181 1 C s 10 7.539749 1 C s
190 -5.380315 7 N py 130 4.325637 5 O s
74 3.905643 3 N py 226 -3.865188 10 H s
Vector 69 Occ=0.000000D+00 E= 5.217891D-01
MO Center= -2.5D-01, -6.8D-01, 6.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.668386 6 N s 10 6.038725 1 C s
97 -4.794729 4 C s 188 -4.516086 7 N s
206 -3.390616 8 H s 16 -3.053002 1 C py
130 2.521939 5 O s 43 -2.473821 2 O s
101 2.416434 4 C s 190 -2.424337 7 N py
Vector 70 Occ=0.000000D+00 E= 5.370638D-01
MO Center= -1.3D-01, -1.8D-02, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.080964 4 C s 159 -4.322808 6 N s
72 -3.181037 3 N s 10 3.083476 1 C s
101 3.024086 4 C s 188 2.180947 7 N s
190 1.597909 7 N py 93 -1.488161 4 C s
73 -1.432392 3 N px 11 1.340021 1 C px
Vector 71 Occ=0.000000D+00 E= 5.601715D-01
MO Center= 2.3D-02, -6.9D-01, 3.0D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.272389 1 C s 97 12.039258 4 C s
14 5.955689 1 C s 101 5.515791 4 C s
188 -5.276331 7 N s 6 -5.011656 1 C s
72 -4.815953 3 N s 43 -4.488281 2 O s
73 -4.388047 3 N px 184 -4.195380 7 N s
Vector 72 Occ=0.000000D+00 E= 5.796467D-01
MO Center= -3.3D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.771920 3 N s 10 11.932559 1 C s
14 9.572780 1 C s 68 -6.173297 3 N s
16 5.839294 1 C py 206 5.619811 8 H s
74 4.707044 3 N py 12 4.566247 1 C py
97 4.136786 4 C s 216 3.682324 9 H s
Vector 73 Occ=0.000000D+00 E= 6.009371D-01
MO Center= -2.8D-01, 8.7D-02, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.275959 7 N s 159 -2.134755 6 N s
14 -2.014934 1 C s 10 -1.932920 1 C s
100 -1.765285 4 C pz 72 1.457237 3 N s
13 1.385500 1 C pz 190 1.373302 7 N py
130 -1.331656 5 O s 101 1.302191 4 C s
Vector 74 Occ=0.000000D+00 E= 6.079999D-01
MO Center= 5.6D-01, -2.7D-02, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.195107 7 N s 72 8.902563 3 N s
68 6.904252 3 N s 14 -6.698391 1 C s
16 -5.565087 1 C py 99 5.372417 4 C py
159 -5.230555 6 N s 190 5.084750 7 N py
130 -5.017852 5 O s 101 4.674301 4 C s
Vector 75 Occ=0.000000D+00 E= 6.293643D-01
MO Center= -1.8D-01, -6.9D-01, 1.7D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.574668 4 C s 10 -3.310118 1 C s
188 2.982330 7 N s 159 -2.588304 6 N s
99 -2.143505 4 C py 43 1.898905 2 O s
160 1.857555 6 N px 155 -1.640642 6 N s
68 -1.600016 3 N s 93 -1.465314 4 C s
Vector 76 Occ=0.000000D+00 E= 6.318443D-01
MO Center= -1.6D-02, -3.1D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.360854 4 C s 159 -9.726082 6 N s
188 8.846647 7 N s 10 -7.946022 1 C s
99 -5.618168 4 C py 43 5.439558 2 O s
160 5.141453 6 N px 155 -4.798236 6 N s
93 -4.332889 4 C s 68 -4.177169 3 N s
Vector 77 Occ=0.000000D+00 E= 6.597944D-01
MO Center= -2.3D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.237056 6 N s 216 7.521960 9 H s
72 -6.421033 3 N s 73 5.937165 3 N px
226 -5.837900 10 H s 102 -5.615481 4 C px
101 -4.777833 4 C s 161 4.531503 6 N py
97 -4.320186 4 C s 98 -4.215371 4 C px
Vector 78 Occ=0.000000D+00 E= 6.630301D-01
MO Center= 7.6D-02, -2.5D-01, 4.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.851281 4 C s 11 -6.194022 1 C px
72 -5.618600 3 N s 184 4.976869 7 N s
43 -3.100550 2 O s 188 3.093603 7 N s
93 -2.832658 4 C s 39 -2.712279 2 O s
189 -2.535308 7 N px 98 2.466401 4 C px
Vector 79 Occ=0.000000D+00 E= 6.933687D-01
MO Center= -1.8D-01, -5.6D-01, 8.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.389834 4 C pz 159 1.171476 6 N s
72 -1.140813 3 N s 26 -0.917484 1 C dxz
97 0.865936 4 C s 162 -0.803693 6 N pz
75 -0.788216 3 N pz 104 0.761893 4 C pz
14 0.719254 1 C s 213 -0.697724 8 H pz
Vector 80 Occ=0.000000D+00 E= 7.228266D-01
MO Center= -5.8D-01, 4.6D-01, -7.5D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.665070 3 N s 155 -5.559768 6 N s
101 -4.712893 4 C s 73 4.596738 3 N px
12 -4.498453 1 C py 69 3.676961 3 N px
98 3.500077 4 C px 184 -3.482829 7 N s
159 -3.305173 6 N s 10 -3.238562 1 C s
Vector 81 Occ=0.000000D+00 E= 7.267638D-01
MO Center= 1.9D-01, 5.4D-01, 4.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 0.927527 6 N s 113 0.897898 4 C dxz
12 0.883538 1 C py 162 0.857660 6 N pz
14 -0.837483 1 C s 184 -0.693412 7 N s
190 -0.696661 7 N py 101 0.653766 4 C s
43 0.647147 2 O s 160 0.614051 6 N px
Vector 82 Occ=0.000000D+00 E= 7.323550D-01
MO Center= -2.5D-02, -5.4D-01, 6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.935297 1 C s 101 -9.447865 4 C s
99 -6.592330 4 C py 72 -5.340304 3 N s
184 4.898412 7 N s 130 4.254467 5 O s
16 3.701253 1 C py 12 -3.147336 1 C py
161 2.984505 6 N py 70 -2.822054 3 N py
Vector 83 Occ=0.000000D+00 E= 7.348075D-01
MO Center= -2.6D-01, 1.3D+00, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.272821 4 C s 101 8.783956 4 C s
130 -6.908068 5 O s 14 -5.172373 1 C s
10 5.096980 1 C s 98 -5.055266 4 C px
99 4.868345 4 C py 16 -3.952180 1 C py
160 -3.795833 6 N px 132 3.484661 5 O py
Vector 84 Occ=0.000000D+00 E= 7.740586D-01
MO Center= -4.1D-02, 6.1D-01, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.306018 6 N s 113 -0.958484 4 C dxz
75 -0.833461 3 N pz 68 -0.779912 3 N s
160 -0.748498 6 N px 162 0.699207 6 N pz
98 -0.643491 4 C px 71 0.602571 3 N pz
158 -0.500919 6 N pz 97 -0.450994 4 C s
Vector 85 Occ=0.000000D+00 E= 7.755595D-01
MO Center= 5.8D-01, 4.8D-02, 5.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.288640 6 N s 155 -6.841142 6 N s
101 -5.090885 4 C s 68 -4.568039 3 N s
160 -3.783146 6 N px 11 -3.656054 1 C px
73 -3.480029 3 N px 72 -3.414210 3 N s
188 3.379730 7 N s 98 -2.616853 4 C px
Vector 86 Occ=0.000000D+00 E= 8.228146D-01
MO Center= 6.2D-01, 1.9D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.487114 4 C s 188 9.937806 7 N s
159 -8.608551 6 N s 10 7.805297 1 C s
68 -6.099841 3 N s 43 -6.057206 2 O s
161 5.331217 6 N py 226 -4.694569 10 H s
160 4.629896 6 N px 156 3.616487 6 N px
Vector 87 Occ=0.000000D+00 E= 8.315594D-01
MO Center= 2.6D-01, -1.6D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.354392 1 C s 188 1.305795 7 N s
97 1.297995 4 C s 159 -1.283532 6 N s
162 1.203631 6 N pz 187 1.198565 7 N pz
191 -1.093488 7 N pz 68 -1.007959 3 N s
71 -0.983415 3 N pz 75 0.919268 3 N pz
Vector 88 Occ=0.000000D+00 E= 8.374877D-01
MO Center= -2.7D-01, -2.0D-02, 1.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.589687 3 N s 72 -10.636084 3 N s
188 8.730809 7 N s 184 -7.232915 7 N s
73 -4.881354 3 N px 155 -4.435973 6 N s
160 -4.057627 6 N px 64 -3.575854 3 N s
226 3.497949 10 H s 130 3.413451 5 O s
Vector 89 Occ=0.000000D+00 E= 8.464408D-01
MO Center= 6.9D-01, -4.4D-01, 1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.766042 6 N s 188 -18.235959 7 N s
14 10.554695 1 C s 10 9.334623 1 C s
101 -9.257546 4 C s 160 -6.794062 6 N px
155 -6.315578 6 N s 73 -4.670826 3 N px
72 -3.826621 3 N s 161 -3.574900 6 N py
Vector 90 Occ=0.000000D+00 E= 8.577071D-01
MO Center= 4.7D-01, -2.0D-01, 1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.119974 7 N s 159 8.858399 6 N s
101 -5.656580 4 C s 14 4.761501 1 C s
68 4.095639 3 N s 97 -3.882311 4 C s
184 3.171523 7 N s 155 -2.616077 6 N s
161 -2.261604 6 N py 10 -2.205334 1 C s
Vector 91 Occ=0.000000D+00 E= 8.627897D-01
MO Center= -2.8D-01, -4.5D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.854200 7 N s 10 7.463620 1 C s
101 7.209364 4 C s 68 -6.982683 3 N s
184 -6.894534 7 N s 14 -6.077867 1 C s
73 -5.496596 3 N px 159 -5.444465 6 N s
12 4.436933 1 C py 16 -4.209135 1 C py
Vector 92 Occ=0.000000D+00 E= 8.701519D-01
MO Center= -3.2D-01, -9.3D-01, 8.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.093543 1 C dxz 213 -0.733480 8 H pz
71 -0.627837 3 N pz 191 0.586569 7 N pz
162 -0.563689 6 N pz 17 -0.545883 1 C pz
223 0.533590 9 H pz 184 0.523330 7 N s
187 -0.489392 7 N pz 104 0.407729 4 C pz
Vector 93 Occ=0.000000D+00 E= 9.229563D-01
MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.276992 6 N s 159 -10.544971 6 N s
101 9.039793 4 C s 16 -7.571095 1 C py
14 -7.404896 1 C s 43 -7.423190 2 O s
188 6.042195 7 N s 97 -5.900209 4 C s
184 -5.453430 7 N s 72 5.076468 3 N s
Vector 94 Occ=0.000000D+00 E= 9.497396D-01
MO Center= -4.1D-01, -1.1D-01, -4.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.388163 7 N s 10 -9.231093 1 C s
11 -6.991041 1 C px 155 -6.452807 6 N s
68 6.055911 3 N s 12 -5.770827 1 C py
43 -5.673709 2 O s 188 -4.712856 7 N s
185 -4.357375 7 N px 97 -4.241309 4 C s
Vector 95 Occ=0.000000D+00 E= 9.554902D-01
MO Center= 3.1D-01, -2.1D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -2.866887 7 N s 159 2.838426 6 N s
184 2.311674 7 N s 155 -1.593025 6 N s
158 -1.449200 6 N pz 71 1.398365 3 N pz
187 1.390157 7 N pz 161 -1.191420 6 N py
130 1.146009 5 O s 99 -1.089155 4 C py
Vector 96 Occ=0.000000D+00 E= 9.708642D-01
MO Center= 6.5D-01, -1.4D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.988928 6 N s 188 -17.912916 7 N s
155 -10.762569 6 N s 10 7.967476 1 C s
99 -7.722469 4 C py 14 7.350187 1 C s
101 -6.862539 4 C s 190 -6.707163 7 N py
130 6.489034 5 O s 68 -6.066037 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008147D+00
MO Center= -3.5D-01, -7.7D-01, 6.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.439030 7 N s 10 7.174588 1 C s
69 -5.628161 3 N px 97 5.262618 4 C s
68 -4.446259 3 N s 99 -4.092130 4 C py
39 -3.438876 2 O s 155 -3.196684 6 N s
159 -3.209102 6 N s 11 3.098789 1 C px
Vector 98 Occ=0.000000D+00 E= 1.031225D+00
MO Center= -3.7D-02, 2.1D-01, 1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.341647 1 C dyz 71 -1.186248 3 N pz
158 -1.109922 6 N pz 115 0.800792 4 C dyz
100 0.647000 4 C pz 156 0.636363 6 N px
187 0.577203 7 N pz 13 0.569506 1 C pz
223 0.476430 9 H pz 191 -0.451837 7 N pz
Vector 99 Occ=0.000000D+00 E= 1.064092D+00
MO Center= 1.9D-02, 1.3D-01, 2.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.579646 2 O s 101 -5.312674 4 C s
126 -4.593496 5 O s 97 -4.569759 4 C s
99 4.488152 4 C py 39 -4.340153 2 O s
16 3.473852 1 C py 155 3.173824 6 N s
93 3.129482 4 C s 14 3.056599 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071801D+00
MO Center= -9.4D-02, 5.0D-01, -5.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.999788 5 O s 99 -5.817525 4 C py
43 5.396812 2 O s 126 3.236848 5 O s
188 -3.248323 7 N s 128 -3.025791 5 O py
160 2.742028 6 N px 68 -2.687267 3 N s
12 2.538166 1 C py 226 -2.422639 10 H s
Vector 101 Occ=0.000000D+00 E= 1.092431D+00
MO Center= -4.6D-01, -2.3D-02, 1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.574585 7 N s 188 3.783881 7 N s
159 -3.170997 6 N s 11 -2.855131 1 C px
101 2.475530 4 C s 156 2.424121 6 N px
97 2.333727 4 C s 68 -2.195385 3 N s
43 -1.991191 2 O s 185 -1.947583 7 N px
Vector 102 Occ=0.000000D+00 E= 1.099187D+00
MO Center= -6.1D-01, -5.2D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.684713 7 N s 184 7.752353 7 N s
159 -7.169998 6 N s 101 7.126820 4 C s
43 -5.250571 2 O s 14 -5.213657 1 C s
11 -5.168790 1 C px 16 -4.777065 1 C py
68 -4.490441 3 N s 97 4.419215 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113172D+00
MO Center= -5.2D-01, -5.1D-01, 4.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.916991 7 N s 10 -6.909619 1 C s
101 -5.537596 4 C s 14 4.575341 1 C s
69 4.483070 3 N px 97 4.498298 4 C s
16 4.016981 1 C py 188 -3.310444 7 N s
103 2.843438 4 C py 185 -2.711937 7 N px
Vector 104 Occ=0.000000D+00 E= 1.152007D+00
MO Center= -7.5D-01, -1.3D+00, 7.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.862022 2 O pz 71 1.371284 3 N pz
17 1.214820 1 C pz 46 -1.162483 2 O pz
115 0.964574 4 C dyz 100 -0.800157 4 C pz
26 0.785070 1 C dxz 38 -0.632566 2 O pz
184 0.600206 7 N s 133 0.579867 5 O pz
Vector 105 Occ=0.000000D+00 E= 1.181973D+00
MO Center= -4.8D-01, 7.2D-01, -9.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.267918 2 O s 184 -6.482581 7 N s
11 4.669565 1 C px 126 4.219620 5 O s
130 -3.657805 5 O s 12 3.300688 1 C py
14 2.225515 1 C s 155 2.205784 6 N s
72 2.175152 3 N s 226 -2.067768 10 H s
Vector 106 Occ=0.000000D+00 E= 1.201223D+00
MO Center= -3.6D-01, -1.4D-01, -2.2D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.357994 4 C s 68 -12.964970 3 N s
155 -8.856367 6 N s 184 8.231139 7 N s
11 -6.564927 1 C px 99 -5.668725 4 C py
72 -5.558763 3 N s 69 -4.970468 3 N px
156 4.361713 6 N px 12 3.342281 1 C py
Vector 107 Occ=0.000000D+00 E= 1.218223D+00
MO Center= -1.4D-01, 1.2D+00, 4.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.281410 1 C s 68 -2.079416 3 N s
97 2.053183 4 C s 157 -2.047773 6 N py
184 -1.859419 7 N s 12 1.504425 1 C py
129 1.446758 5 O pz 6 -1.400079 1 C s
74 1.327546 3 N py 14 1.224984 1 C s
Vector 108 Occ=0.000000D+00 E= 1.224307D+00
MO Center= -1.1D-01, 8.3D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.124994 1 C s 68 -3.048268 3 N s
157 -2.240820 6 N py 188 -2.242221 7 N s
6 -2.017964 1 C s 29 -1.980434 1 C dzz
97 1.920711 4 C s 12 1.896296 1 C py
74 1.880192 3 N py 184 -1.827658 7 N s
Vector 109 Occ=0.000000D+00 E= 1.248613D+00
MO Center= 1.3D-01, 1.2D+00, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.895872 7 N s 157 -2.534205 6 N py
101 2.436402 4 C s 14 -2.411896 1 C s
184 -2.370524 7 N s 126 -2.210626 5 O s
68 2.104584 3 N s 97 1.955801 4 C s
99 1.799290 4 C py 39 1.649136 2 O s
Vector 110 Occ=0.000000D+00 E= 1.257774D+00
MO Center= 9.2D-03, 8.4D-01, -6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.401470 4 C s 101 2.716929 4 C s
10 2.459902 1 C s 72 -2.396039 3 N s
157 -2.243728 6 N py 126 -2.195068 5 O s
188 2.139112 7 N s 127 -1.717628 5 O px
39 1.646491 2 O s 12 1.568623 1 C py
Vector 111 Occ=0.000000D+00 E= 1.307449D+00
MO Center= -5.5D-01, -1.0D-01, -2.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.863335 2 O s 126 -9.602320 5 O s
159 -8.975707 6 N s 12 8.130458 1 C py
97 7.827180 4 C s 188 7.426687 7 N s
184 -6.972801 7 N s 11 6.006612 1 C px
10 -5.904891 1 C s 155 5.442620 6 N s
Vector 112 Occ=0.000000D+00 E= 1.332104D+00
MO Center= -5.1D-02, -8.7D-02, 6.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -12.667729 4 C s 10 12.546697 1 C s
12 8.865236 1 C py 159 8.711155 6 N s
188 -7.787621 7 N s 39 6.609486 2 O s
68 -6.330080 3 N s 70 5.016035 3 N py
72 -4.599454 3 N s 157 4.496271 6 N py
Vector 113 Occ=0.000000D+00 E= 1.366595D+00
MO Center= 7.7D-02, 3.4D-02, 1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.619374 7 N s 157 4.043996 6 N py
12 -3.291002 1 C py 98 -3.132214 4 C px
70 -3.004646 3 N py 99 -2.709562 4 C py
10 2.492773 1 C s 126 2.428758 5 O s
43 -2.398455 2 O s 97 2.354209 4 C s
Vector 114 Occ=0.000000D+00 E= 1.374239D+00
MO Center= 2.6D-01, 3.9D-02, 8.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.792601 7 N s 157 5.766123 6 N py
98 -4.396862 4 C px 12 -4.070009 1 C py
10 3.976738 1 C s 159 3.488572 6 N s
126 3.305478 5 O s 99 -3.097686 4 C py
70 -3.063425 3 N py 186 2.852994 7 N py
Vector 115 Occ=0.000000D+00 E= 1.417087D+00
MO Center= -2.2D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.232617 1 C s 39 6.876986 2 O s
97 6.073238 4 C s 6 -4.804243 1 C s
11 4.195921 1 C px 184 -4.204910 7 N s
101 3.906277 4 C s 27 -3.823155 1 C dyy
24 -3.347818 1 C dxx 29 -3.043698 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.435715D+00
MO Center= -3.0D-01, -1.8D-01, -7.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.929255 1 C s 99 2.140975 4 C py
126 -2.053161 5 O s 86 -1.723411 3 N dyz
26 1.338776 1 C dxz 216 -1.294101 9 H s
70 1.169763 3 N py 206 1.138528 8 H s
184 1.126387 7 N s 43 -0.983605 2 O s
Vector 117 Occ=0.000000D+00 E= 1.438120D+00
MO Center= 1.9D-01, 6.7D-01, 3.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 11.850357 4 C py 10 10.384306 1 C s
126 -9.895272 5 O s 97 7.690041 4 C s
155 6.777054 6 N s 68 6.353692 3 N s
130 -6.307915 5 O s 69 4.917810 3 N px
184 -4.375500 7 N s 101 3.726659 4 C s
Vector 118 Occ=0.000000D+00 E= 1.448203D+00
MO Center= -7.9D-01, 3.5D-01, -6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.412365 1 C s 216 -6.172778 9 H s
73 -4.442250 3 N px 226 4.154044 10 H s
72 3.828517 3 N s 68 3.454461 3 N s
160 -3.041539 6 N px 98 2.947654 4 C px
99 2.867767 4 C py 159 -2.854470 6 N s
Vector 119 Occ=0.000000D+00 E= 1.509043D+00
MO Center= -2.5D-01, 3.5D-01, -2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.140944 5 O s 184 8.433907 7 N s
155 -7.838442 6 N s 99 -7.712330 4 C py
159 -6.112949 6 N s 157 3.316507 6 N py
12 -3.207276 1 C py 98 3.108892 4 C px
11 -2.802009 1 C px 128 -2.698660 5 O py
Vector 120 Occ=0.000000D+00 E= 1.528073D+00
MO Center= 3.3D-02, -1.4D-01, 6.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.190425 4 C s 156 -4.655248 6 N px
101 4.097905 4 C s 10 3.963722 1 C s
93 -3.863727 4 C s 98 -3.740945 4 C px
72 -3.536163 3 N s 111 -3.120178 4 C dxx
114 -3.128941 4 C dyy 130 -3.045064 5 O s
Vector 121 Occ=0.000000D+00 E= 1.561096D+00
MO Center= -1.3D-01, 5.4D-01, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.160279 6 N s 126 6.681017 5 O s
101 6.006976 4 C s 70 5.893020 3 N py
97 5.165001 4 C s 188 5.101381 7 N s
93 -4.845212 4 C s 11 -4.695287 1 C px
39 -4.277060 2 O s 111 -4.002155 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.570976D+00
MO Center= -3.8D-01, 3.1D-01, -5.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.074659 6 N s 126 3.937014 5 O s
70 3.282473 3 N py 188 3.146567 7 N s
97 3.125528 4 C s 101 2.943769 4 C s
14 -2.616774 1 C s 99 -2.521128 4 C py
98 2.278436 4 C px 93 -2.241919 4 C s
Vector 123 Occ=0.000000D+00 E= 1.580484D+00
MO Center= -1.0D-01, -3.6D-01, 5.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.037637 4 C s 68 -11.330726 3 N s
10 9.862100 1 C s 99 -9.610493 4 C py
72 -9.038273 3 N s 69 -7.347046 3 N px
155 -6.889335 6 N s 156 5.950406 6 N px
126 4.840581 5 O s 14 4.800193 1 C s
Vector 124 Occ=0.000000D+00 E= 1.587049D+00
MO Center= 9.7D-02, -2.3D-01, 7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.001203 4 C s 10 6.179139 1 C s
68 -5.506913 3 N s 72 -4.523450 3 N s
99 -3.584848 4 C py 69 -3.338507 3 N px
14 2.614584 1 C s 73 -1.933743 3 N px
24 -1.895110 1 C dxx 156 1.694427 6 N px
Vector 125 Occ=0.000000D+00 E= 1.599373D+00
MO Center= 2.5D-01, 4.0D-01, -1.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.119114 4 C s 99 -8.661209 4 C py
126 7.780885 5 O s 156 7.424164 6 N px
155 -7.366842 6 N s 188 6.751122 7 N s
159 -6.663388 6 N s 10 -5.653223 1 C s
225 -5.365974 10 H s 160 5.210898 6 N px
Vector 126 Occ=0.000000D+00 E= 1.647223D+00
MO Center= 7.7D-02, -1.6D-02, 5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.943625 3 N s 155 -6.381261 6 N s
184 -5.681591 7 N s 69 4.914577 3 N px
156 4.107830 6 N px 11 4.040825 1 C px
126 -3.405364 5 O s 101 -3.356177 4 C s
215 2.947043 9 H s 64 -2.895292 3 N s
Vector 127 Occ=0.000000D+00 E= 1.716845D+00
MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.583509 7 N dyz 173 1.493253 6 N dyz
171 1.375172 6 N dxz 187 1.275048 7 N pz
155 1.074960 6 N s 158 -1.026676 6 N pz
99 0.851841 4 C py 200 -0.855256 7 N dxz
97 -0.673774 4 C s 157 -0.661101 6 N py
Vector 128 Occ=0.000000D+00 E= 1.747619D+00
MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.475954 3 N s 12 -6.546038 1 C py
69 5.736347 3 N px 10 -4.366369 1 C s
39 -4.224390 2 O s 184 4.005832 7 N s
72 3.717520 3 N s 156 -3.487637 6 N px
155 3.227333 6 N s 97 -3.141650 4 C s
Vector 129 Occ=0.000000D+00 E= 1.827894D+00
MO Center= 1.4D-01, 2.7D-01, 3.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.385755 3 N s 97 -7.971986 4 C s
10 -5.073865 1 C s 159 4.571672 6 N s
70 -3.307121 3 N py 98 -3.039298 4 C px
155 2.994020 6 N s 184 2.846436 7 N s
188 -2.666439 7 N s 69 2.565757 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849624D+00
MO Center= -4.9D-01, -2.4D-01, -1.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.446279 4 C s 55 1.204189 2 O dxz
113 -1.197335 4 C dxz 142 1.068977 5 O dxz
68 -1.023261 3 N s 155 -0.996136 6 N s
57 -0.751364 2 O dyz 26 -0.717447 1 C dxz
71 -0.704869 3 N pz 173 0.604918 6 N dyz
Vector 131 Occ=0.000000D+00 E= 1.885339D+00
MO Center= -2.4D-02, 4.8D-02, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.933576 7 N s 10 -9.831201 1 C s
68 6.897007 3 N s 14 -5.921727 1 C s
69 5.320477 3 N px 101 4.865831 4 C s
11 -4.812968 1 C px 12 -4.090222 1 C py
97 -4.037028 4 C s 72 3.992849 3 N s
Vector 132 Occ=0.000000D+00 E= 1.941959D+00
MO Center= 4.0D-01, -5.6D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.407148 7 N s 155 -9.278169 6 N s
186 6.359319 7 N py 157 5.541954 6 N py
10 -5.339616 1 C s 99 -4.369401 4 C py
97 3.979426 4 C s 180 -3.775755 7 N s
188 -3.769326 7 N s 12 -3.673038 1 C py
Vector 133 Occ=0.000000D+00 E= 1.960616D+00
MO Center= -1.1D-01, 1.5D-01, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.244867 3 N s 155 5.535013 6 N s
87 -2.807436 3 N dzz 12 -2.609838 1 C py
72 -2.594057 3 N s 97 -2.511515 4 C s
215 -2.259869 9 H s 64 -2.193291 3 N s
24 -2.008981 1 C dxx 27 -1.993445 1 C dyy
Vector 134 Occ=0.000000D+00 E= 2.012727D+00
MO Center= 2.3D-01, -6.6D-02, 7.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.074846 7 N s 155 10.094474 6 N s
11 5.620784 1 C px 185 4.780448 7 N px
68 3.896797 3 N s 98 -3.084772 4 C px
156 -3.031163 6 N px 97 -2.388349 4 C s
188 -2.393491 7 N s 10 2.297115 1 C s
Vector 135 Occ=0.000000D+00 E= 2.021669D+00
MO Center= -1.7D-01, -9.7D-02, 4.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.375946 7 N s 155 -1.754750 6 N s
113 1.707874 4 C dxz 26 -1.510646 1 C dxz
86 1.446454 3 N dyz 173 -1.136647 6 N dyz
28 1.114497 1 C dyz 55 1.093266 2 O dxz
202 -1.095291 7 N dyz 142 -0.933477 5 O dxz
Vector 136 Occ=0.000000D+00 E= 2.042996D+00
MO Center= 3.0D-01, 9.6D-02, 7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.526506 6 N s 159 -13.371264 6 N s
188 7.824675 7 N s 68 -6.754713 3 N s
101 5.397023 4 C s 72 5.175376 3 N s
14 -4.180320 1 C s 160 4.044195 6 N px
225 -4.024078 10 H s 73 3.785263 3 N px
Vector 137 Occ=0.000000D+00 E= 2.048787D+00
MO Center= -4.6D-01, -9.4D-01, 4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.146064 6 N s 159 -4.986853 6 N s
188 3.068957 7 N s 68 -2.588128 3 N s
28 2.148557 1 C dyz 160 1.935141 6 N px
101 1.819927 4 C s 57 1.657852 2 O dyz
161 1.561478 6 N py 72 1.551290 3 N s
Vector 138 Occ=0.000000D+00 E= 2.115877D+00
MO Center= 1.4D-01, -4.2D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.919907 3 N s 10 -4.797639 1 C s
99 3.770747 4 C py 157 -3.301145 6 N py
186 -3.023698 7 N py 159 -2.944131 6 N s
155 2.923272 6 N s 201 -2.702380 7 N dyy
184 2.606362 7 N s 185 -2.559008 7 N px
Vector 139 Occ=0.000000D+00 E= 2.142362D+00
MO Center= 6.8D-03, 1.1D-01, 2.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.875081 9 H s 72 6.000042 3 N s
39 -5.310574 2 O s 159 5.148822 6 N s
188 -4.900171 7 N s 225 4.819143 10 H s
114 4.709221 4 C dyy 184 4.101248 7 N s
126 -3.997756 5 O s 82 -3.817449 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.175070D+00
MO Center= -2.4D-01, -5.2D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.823312 2 O s 184 5.162231 7 N s
205 -4.590622 8 H s 114 4.257047 4 C dyy
68 3.489725 3 N s 225 3.331377 10 H s
40 3.289033 2 O px 27 -3.096584 1 C dyy
25 -2.892556 1 C dxy 155 -2.665104 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209317D+00
MO Center= 2.1D-01, -7.7D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.989508 7 N s 188 -8.206024 7 N s
155 -6.455236 6 N s 159 4.271994 6 N s
25 3.938352 1 C dxy 68 -3.906388 3 N s
180 -3.703790 7 N s 14 3.534772 1 C s
203 -3.047625 7 N dzz 198 -2.946395 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.226903D+00
MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.749235 4 C dyz 144 2.053084 5 O dyz
129 -1.341914 5 O pz 184 -1.084325 7 N s
171 -0.941029 6 N dxz 155 0.767291 6 N s
114 0.757082 4 C dyy 26 0.731614 1 C dxz
158 0.691856 6 N pz 28 0.649005 1 C dyz
Vector 143 Occ=0.000000D+00 E= 2.245271D+00
MO Center= 3.6D-01, -1.7D-01, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.763404 7 N s 184 -5.208623 7 N s
14 -3.144807 1 C s 215 3.130423 9 H s
130 -2.715302 5 O s 12 -2.583547 1 C py
43 -2.563177 2 O s 225 2.504442 10 H s
159 -2.398617 6 N s 99 2.357123 4 C py
Vector 144 Occ=0.000000D+00 E= 2.389995D+00
MO Center= 1.5D-01, 4.8D-01, 1.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.541379 6 N s 155 -5.449909 6 N s
188 -5.373849 7 N s 39 -4.865567 2 O s
225 -4.348173 10 H s 169 3.915294 6 N dxx
72 -3.865634 3 N s 112 3.880894 4 C dxy
10 3.565812 1 C s 151 3.523448 6 N s
Vector 145 Occ=0.000000D+00 E= 2.401356D+00
MO Center= -4.7D-01, -1.0D+00, 6.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.284988 8 H s 215 -4.663043 9 H s
155 -3.628389 6 N s 68 -3.342043 3 N s
69 -3.319959 3 N px 82 3.287648 3 N dxx
39 -3.165342 2 O s 159 3.078072 6 N s
70 2.633875 3 N py 41 2.609692 2 O py
Vector 146 Occ=0.000000D+00 E= 2.548831D+00
MO Center= -2.4D-01, -9.7D-01, 9.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.682428 2 O s 225 -4.102052 10 H s
12 3.948803 1 C py 41 3.333556 2 O py
156 2.843747 6 N px 157 2.667473 6 N py
11 2.510972 1 C px 6 -2.458827 1 C s
27 -2.391477 1 C dyy 40 2.393752 2 O px
Vector 147 Occ=0.000000D+00 E= 2.597159D+00
MO Center= -4.2D-01, -1.2D+00, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.125324 2 O s 25 -4.167480 1 C dxy
12 3.089059 1 C py 14 2.197100 1 C s
184 2.183141 7 N s 205 -2.189030 8 H s
41 2.054699 2 O py 24 -1.975915 1 C dxx
68 -1.776993 3 N s 6 -1.698101 1 C s
Vector 148 Occ=0.000000D+00 E= 2.669049D+00
MO Center= 4.6D-02, 1.2D+00, -7.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.078100 4 C dxy 159 -3.766868 6 N s
188 3.002809 7 N s 25 2.945026 1 C dxy
126 2.686311 5 O s 14 -2.321425 1 C s
101 2.278834 4 C s 155 2.220681 6 N s
39 -2.139474 2 O s 172 -1.883787 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714837D+00
MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.035460 5 O s 99 -7.400468 4 C py
128 -6.218894 5 O py 39 -6.079453 2 O s
184 5.062891 7 N s 93 -4.638431 4 C s
12 -4.567869 1 C py 155 -4.445073 6 N s
114 -4.128713 4 C dyy 97 -3.423473 4 C s
Vector 150 Occ=0.000000D+00 E= 2.808657D+00
MO Center= -6.4D-01, -1.8D+00, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.601791 4 C s 68 -4.482195 3 N s
14 -4.393622 1 C s 16 -4.223684 1 C py
39 3.504267 2 O s 43 -3.447759 2 O s
10 2.937204 1 C s 188 2.922875 7 N s
72 2.414014 3 N s 159 -2.401034 6 N s
Vector 151 Occ=0.000000D+00 E= 2.884207D+00
MO Center= -2.4D-01, -5.2D-01, 4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.662423 1 C pz 5 -1.176382 1 C pz
96 0.804638 4 C pz 92 -0.575045 4 C pz
13 -0.570546 1 C pz 68 0.566828 3 N s
160 -0.549176 6 N px 97 -0.527973 4 C s
84 -0.521219 3 N dxz 75 0.487541 3 N pz
Vector 152 Occ=0.000000D+00 E= 2.909284D+00
MO Center= -1.9D-01, 7.2D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.684662 4 C pz 92 -1.145315 4 C pz
9 -0.841240 1 C pz 100 -0.754046 4 C pz
144 0.606472 5 O dyz 5 0.571597 1 C pz
115 0.484438 4 C dyz 13 0.408148 1 C pz
129 -0.409597 5 O pz 57 0.397377 2 O dyz
Vector 153 Occ=0.000000D+00 E= 3.089595D+00
MO Center= 3.1D-02, 5.3D-01, -6.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.315476 7 N s 69 5.103488 3 N px
215 4.999349 9 H s 225 -4.783578 10 H s
156 4.110717 6 N px 159 -4.067147 6 N s
188 2.656633 7 N s 11 -2.555947 1 C px
72 2.393921 3 N s 14 -2.222738 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197642D+00
MO Center= -5.7D-01, 6.1D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.473557 5 O s 39 5.280283 2 O s
43 -3.222994 2 O s 99 -2.227266 4 C py
143 -2.199309 5 O dyy 140 -2.065927 5 O dxx
145 -2.053454 5 O dzz 130 -1.857867 5 O s
184 -1.820370 7 N s 155 -1.752255 6 N s
Vector 155 Occ=0.000000D+00 E= 3.232146D+00
MO Center= -6.3D-01, -2.0D-01, -3.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.397550 5 O s 39 -7.175360 2 O s
12 -3.218633 1 C py 184 2.934492 7 N s
99 -2.641231 4 C py 159 2.281404 6 N s
188 -2.091054 7 N s 155 -2.068505 6 N s
53 2.019014 2 O dxx 56 1.882659 2 O dyy
Vector 156 Occ=0.000000D+00 E= 3.249193D+00
MO Center= -1.8D-01, -3.3D-01, 4.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.939061 5 O s 39 -1.574798 2 O s
20 1.548702 1 C dxz 99 -1.036210 4 C py
26 -0.988719 1 C dxz 155 -0.830944 6 N s
184 0.773615 7 N s 107 -0.698114 4 C dxz
109 -0.636277 4 C dyz 14 0.572661 1 C s
Vector 157 Occ=0.000000D+00 E= 3.273333D+00
MO Center= -2.5D-01, 5.0D-02, 3.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.674331 2 O s 126 -2.335957 5 O s
184 -2.336343 7 N s 99 2.060165 4 C py
155 1.931721 6 N s 69 1.792189 3 N px
72 1.778749 3 N s 114 -1.454552 4 C dyy
22 -1.343892 1 C dyz 68 1.284919 3 N s
Vector 158 Occ=0.000000D+00 E= 3.293618D+00
MO Center= -1.3D-01, 5.8D-01, -4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.104110 7 N s 99 -4.575549 4 C py
126 4.203549 5 O s 72 -4.100694 3 N s
155 -4.002758 6 N s 39 -3.798801 2 O s
69 -3.628708 3 N px 68 -3.589565 3 N s
156 3.087812 6 N px 114 3.019955 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.326199D+00
MO Center= -2.0D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.465545 7 N s 99 -1.765889 4 C py
155 -1.684323 6 N s 126 1.553852 5 O s
107 1.349164 4 C dxz 68 -1.296201 3 N s
39 -1.281519 2 O s 72 -1.273138 3 N s
157 1.254501 6 N py 113 -1.179075 4 C dxz
Vector 160 Occ=0.000000D+00 E= 3.400918D+00
MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.368649 4 C s 68 -3.921090 3 N s
155 -3.371545 6 N s 99 -3.294365 4 C py
184 3.105808 7 N s 10 -2.386719 1 C s
11 -2.055885 1 C px 130 1.561626 5 O s
159 -1.496818 6 N s 95 1.483455 4 C py
Vector 161 Occ=0.000000D+00 E= 3.440761D+00
MO Center= -1.6D-01, 5.0D-01, -3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.517091 4 C dyz 115 -1.253507 4 C dyz
28 -1.022403 1 C dyz 22 1.001490 1 C dyz
26 -0.790351 1 C dxz 10 -0.783443 1 C s
97 -0.634423 4 C s 20 0.607115 1 C dxz
184 0.597254 7 N s 126 0.405371 5 O s
Vector 162 Occ=0.000000D+00 E= 3.449543D+00
MO Center= -1.2D-01, -8.9D-02, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.429388 7 N s 10 4.073833 1 C s
126 -3.612573 5 O s 155 3.057586 6 N s
159 -2.037167 6 N s 11 1.933535 1 C px
39 1.895457 2 O s 99 1.756441 4 C py
12 1.673084 1 C py 101 1.643244 4 C s
Vector 163 Occ=0.000000D+00 E= 3.465540D+00
MO Center= -2.7D-01, 2.0D-01, -2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.568158 6 N s 97 3.316558 4 C s
156 2.535406 6 N px 10 2.203414 1 C s
225 -1.737280 10 H s 112 -1.697546 4 C dxy
98 1.659641 4 C px 39 1.595848 2 O s
25 -1.468137 1 C dxy 72 -1.443510 3 N s
Vector 164 Occ=0.000000D+00 E= 3.531557D+00
MO Center= -2.2D-01, 5.0D-01, -4.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.777668 3 N s 97 -2.678722 4 C s
112 -2.450849 4 C dxy 69 2.333714 3 N px
94 2.192907 4 C px 98 2.062110 4 C px
99 1.987171 4 C py 70 1.731911 3 N py
27 -1.555328 1 C dyy 39 1.367167 2 O s
Vector 165 Occ=0.000000D+00 E= 3.572618D+00
MO Center= 2.8D-03, 1.4D-01, 1.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.102583 3 N s 155 3.812462 6 N s
69 3.434646 3 N px 10 -3.112288 1 C s
68 2.959074 3 N s 215 2.893016 9 H s
126 -2.685288 5 O s 99 2.424144 4 C py
112 -2.251985 4 C dxy 184 -1.942439 7 N s
Vector 166 Occ=0.000000D+00 E= 3.620735D+00
MO Center= -1.7D-01, -3.2D-01, 4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.264148 1 C s 97 -3.404851 4 C s
70 2.961540 3 N py 99 2.247860 4 C py
215 2.094740 9 H s 69 1.730112 3 N px
184 1.715727 7 N s 7 -1.566176 1 C px
72 1.456814 3 N s 29 -1.394408 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.662470D+00
MO Center= 2.2D-01, 9.6D-02, 6.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.192662 2 O s 184 -3.722005 7 N s
159 3.163358 6 N s 188 -2.777865 7 N s
25 -2.656404 1 C dxy 126 -2.640426 5 O s
10 2.604295 1 C s 155 2.582655 6 N s
12 2.490231 1 C py 185 1.781205 7 N px
Vector 168 Occ=0.000000D+00 E= 3.678596D+00
MO Center= -6.5D-02, -8.2D-02, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.028289 7 N s 10 4.874110 1 C s
159 4.154380 6 N s 39 3.892029 2 O s
188 -3.727580 7 N s 126 -3.523485 5 O s
155 3.125373 6 N s 12 2.978683 1 C py
25 -2.533523 1 C dxy 185 2.179664 7 N px
Vector 169 Occ=0.000000D+00 E= 3.704986D+00
MO Center= -2.2D-01, -2.9D-02, -5.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.399845 2 O s 10 -2.962545 1 C s
8 2.063358 1 C py 25 -1.915628 1 C dxy
97 -1.883403 4 C s 126 1.803285 5 O s
215 1.646089 9 H s 68 -1.616882 3 N s
95 -1.500706 4 C py 73 1.404006 3 N px
Vector 170 Occ=0.000000D+00 E= 3.756323D+00
MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.209809 8 H pz 213 -0.710240 8 H pz
26 0.611080 1 C dxz 17 -0.315858 1 C pz
46 0.312653 2 O pz 191 0.309191 7 N pz
57 0.303527 2 O dyz 28 -0.285162 1 C dyz
20 -0.266422 1 C dxz 55 -0.260363 2 O dxz
Vector 171 Occ=0.000000D+00 E= 3.785595D+00
MO Center= -4.7D-01, 3.8D-01, -6.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.832654 4 C dyz 220 0.816206 9 H pz
10 -0.737473 1 C s 184 0.733853 7 N s
68 0.704658 3 N s 67 0.653793 3 N pz
39 -0.639588 2 O s 12 -0.603603 1 C py
154 0.604991 6 N pz 84 0.584836 3 N dxz
Vector 172 Occ=0.000000D+00 E= 3.835014D+00
MO Center= -9.9D-02, -2.3D-02, 1.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.215469 3 N s 97 -5.546989 4 C s
99 5.329475 4 C py 155 4.793992 6 N s
69 4.651605 3 N px 126 -4.551723 5 O s
10 -4.190347 1 C s 72 3.772100 3 N s
156 -2.903727 6 N px 12 -2.545616 1 C py
Vector 173 Occ=0.000000D+00 E= 3.931035D+00
MO Center= 3.2D-01, 3.7D-01, 2.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.618358 7 N s 97 2.987615 4 C s
39 -2.713339 2 O s 10 -2.116063 1 C s
12 -2.116794 1 C py 188 2.010936 7 N s
111 -1.890006 4 C dxx 226 -1.741561 10 H s
93 -1.703324 4 C s 112 -1.664858 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.956119D+00
MO Center= 1.0D+00, -4.8D-02, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.583008 4 C s 99 -1.122531 4 C py
183 -1.082068 7 N pz 184 1.053584 7 N s
155 -0.993651 6 N s 156 0.897800 6 N px
126 0.888892 5 O s 179 0.860050 7 N pz
157 0.803469 6 N py 225 -0.729400 10 H s
Vector 175 Occ=0.000000D+00 E= 4.036269D+00
MO Center= -3.5D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.707642 3 N s 184 -3.152114 7 N s
155 2.989975 6 N s 99 2.322499 4 C py
11 2.060410 1 C px 12 -2.060997 1 C py
70 -1.965626 3 N py 69 1.848488 3 N px
188 -1.826505 7 N s 97 -1.648373 4 C s
Vector 176 Occ=0.000000D+00 E= 4.051955D+00
MO Center= -9.3D-01, 9.5D-02, -8.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.363396 3 N pz 67 1.241161 3 N pz
63 -0.972250 3 N pz 220 -0.673988 9 H pz
183 0.574762 7 N pz 223 0.503795 9 H pz
13 0.458110 1 C pz 187 -0.453537 7 N pz
179 -0.440313 7 N pz 115 -0.394152 4 C dyz
Vector 177 Occ=0.000000D+00 E= 4.065644D+00
MO Center= 7.3D-02, -1.3D-01, 4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.790418 1 C dxy 39 -2.008624 2 O s
226 -1.767668 10 H s 216 1.652331 9 H s
73 1.380429 3 N px 156 1.312715 6 N px
160 1.280382 6 N px 10 1.206190 1 C s
14 1.108116 1 C s 184 1.028084 7 N s
Vector 178 Occ=0.000000D+00 E= 4.101437D+00
MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 -1.195116 6 N pz 68 1.178527 3 N s
154 1.119481 6 N pz 155 1.042440 6 N s
156 -0.865157 6 N px 183 -0.868959 7 N pz
150 -0.860382 6 N pz 97 -0.845682 4 C s
12 -0.825542 1 C py 99 0.784383 4 C py
Vector 179 Occ=0.000000D+00 E= 4.124888D+00
MO Center= 3.3D-01, 1.5D-01, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.298332 7 N s 157 2.923813 6 N py
39 -2.472232 2 O s 98 -2.214315 4 C px
12 -2.086955 1 C py 70 -1.748636 3 N py
25 1.640822 1 C dxy 186 1.548301 7 N py
82 -1.240818 3 N dxx 188 1.204737 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174365D+00
MO Center= -4.7D-01, -1.0D+00, 6.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.777006 4 C py 68 3.752005 3 N s
184 -3.590085 7 N s 159 3.308865 6 N s
155 3.264531 6 N s 126 -3.096416 5 O s
97 -2.864352 4 C s 188 -2.637490 7 N s
72 1.974301 3 N s 11 1.918976 1 C px
Vector 181 Occ=0.000000D+00 E= 4.218856D+00
MO Center= 4.7D-01, 1.7D-01, 7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.926437 6 N s 68 3.343363 3 N s
184 2.263586 7 N s 93 -2.079503 4 C s
69 2.016760 3 N px 156 -1.998837 6 N px
114 -1.964794 4 C dyy 111 -1.946353 4 C dxx
101 1.856511 4 C s 159 -1.798010 6 N s
Vector 182 Occ=0.000000D+00 E= 4.320006D+00
MO Center= -4.1D-02, -4.3D-01, 6.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.114512 3 N s 97 -3.561796 4 C s
69 2.887157 3 N px 70 -2.617003 3 N py
11 2.483829 1 C px 155 2.364587 6 N s
39 2.315472 2 O s 10 -2.229341 1 C s
72 2.019211 3 N s 98 -1.953979 4 C px
Vector 183 Occ=0.000000D+00 E= 4.330272D+00
MO Center= -3.9D-01, 2.1D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.816923 4 C s 68 -4.151987 3 N s
114 3.201040 4 C dyy 69 -3.144418 3 N px
156 3.157453 6 N px 99 -2.789101 4 C py
155 -2.763113 6 N s 184 -2.179328 7 N s
11 1.890612 1 C px 39 1.639984 2 O s
Vector 184 Occ=0.000000D+00 E= 4.867389D+00
MO Center= 4.9D-02, 7.3D-03, 4.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.347981 3 N dyz 167 0.935939 6 N dyz
86 -0.909657 3 N dyz 196 0.818091 7 N dyz
173 -0.785091 6 N dyz 202 -0.709828 7 N dyz
194 0.671981 7 N dxz 200 -0.442904 7 N dxz
13 -0.226560 1 C pz 129 -0.209440 5 O pz
Vector 185 Occ=0.000000D+00 E= 4.901096D+00
MO Center= 1.0D+00, 9.6D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.188124 6 N dxz 194 1.046599 7 N dxz
167 -0.962787 6 N dyz 171 -0.869615 6 N dxz
200 -0.713180 7 N dxz 173 0.640878 6 N dyz
196 0.558355 7 N dyz 26 -0.465901 1 C dxz
184 -0.414975 7 N s 187 0.359472 7 N pz
Vector 186 Occ=0.000000D+00 E= 4.914041D+00
MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.772993 7 N s 6 -3.246333 1 C s
24 -2.633487 1 C dxx 27 -2.125810 1 C dyy
185 -2.048617 7 N px 181 -1.955331 7 N px
68 -1.772115 3 N s 7 -1.740546 1 C px
198 1.714618 7 N dxx 11 -1.534945 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950265D+00
MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.619670 7 N dyz 202 -1.226319 7 N dyz
194 -0.795004 7 N dxz 80 -0.620190 3 N dyz
200 0.580589 7 N dxz 28 0.553272 1 C dyz
86 0.553197 3 N dyz 187 -0.463244 7 N pz
158 0.448291 6 N pz 78 -0.376403 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.981330D+00
MO Center= 2.8D-05, 6.4D-02, 2.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.459659 1 C s 97 -3.290493 4 C s
155 2.658956 6 N s 184 -2.595626 7 N s
93 1.667190 4 C s 66 -1.426170 3 N py
95 -1.343810 4 C py 39 -1.275156 2 O s
83 -1.237209 3 N dxy 186 -1.228205 7 N py
Vector 189 Occ=0.000000D+00 E= 4.993895D+00
MO Center= 3.6D-01, 3.4D-01, 5.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.338129 6 N dyz 173 -1.091139 6 N dyz
80 -1.040598 3 N dyz 10 0.941241 1 C s
86 0.892968 3 N dyz 165 0.676517 6 N dxz
26 -0.633701 1 C dxz 171 -0.582461 6 N dxz
115 0.567857 4 C dyz 194 0.502498 7 N dxz
Vector 190 Occ=0.000000D+00 E= 5.022912D+00
MO Center= -8.4D-01, -2.8D-02, -6.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.643669 3 N dxz 84 -1.485630 3 N dxz
28 0.645641 1 C dyz 115 -0.573090 4 C dyz
80 -0.534196 3 N dyz 38 -0.510456 2 O pz
86 0.486170 3 N dyz 42 0.471983 2 O pz
34 0.423332 2 O pz 129 0.369757 5 O pz
Vector 191 Occ=0.000000D+00 E= 5.072064D+00
MO Center= 6.5D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.360837 6 N dxz 171 -1.290052 6 N dxz
194 -1.086225 7 N dxz 200 1.080048 7 N dxz
26 0.740627 1 C dxz 80 0.568097 3 N dyz
86 -0.526413 3 N dyz 78 0.509255 3 N dxz
10 0.419209 1 C s 84 -0.405970 3 N dxz
Vector 192 Occ=0.000000D+00 E= 5.091481D+00
MO Center= 1.7D-01, 3.5D-01, 2.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.263471 3 N s 184 3.923133 7 N s
97 -2.644435 4 C s 10 -2.451543 1 C s
188 -2.447892 7 N s 157 2.292723 6 N py
159 2.235897 6 N s 186 1.898839 7 N py
126 1.544562 5 O s 155 -1.407913 6 N s
Vector 193 Occ=0.000000D+00 E= 5.110067D+00
MO Center= -8.7D-01, -1.7D+00, 8.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.406897 2 O pz 34 -1.140894 2 O pz
42 -0.893904 2 O pz 78 0.771988 3 N dxz
84 -0.773248 3 N dxz 46 0.438406 2 O pz
17 -0.412051 1 C pz 13 0.302281 1 C pz
28 0.288802 1 C dyz 71 -0.262506 3 N pz
Vector 194 Occ=0.000000D+00 E= 5.119554D+00
MO Center= -5.6D-02, 4.8D-01, -2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.825350 1 C s 184 -2.719486 7 N s
155 -2.096746 6 N s 215 1.641364 9 H s
25 1.230100 1 C dxy 65 1.222462 3 N px
82 -1.047748 3 N dxx 97 0.962007 4 C s
185 0.964388 7 N px 98 0.857343 4 C px
Vector 195 Occ=0.000000D+00 E= 5.154376D+00
MO Center= 6.6D-01, 1.4D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.565315 3 N s 170 2.178633 6 N dxy
155 -2.042650 6 N s 157 -2.011741 6 N py
126 -1.783781 5 O s 101 -1.730427 4 C s
14 1.675468 1 C s 98 1.579284 4 C px
39 1.509722 2 O s 93 1.363806 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206024D+00
MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.489656 5 O pz 121 -1.204779 5 O pz
129 -0.887038 5 O pz 133 0.511730 5 O pz
104 -0.479376 4 C pz 171 0.463230 6 N dxz
165 -0.373560 6 N dxz 84 -0.368295 3 N dxz
78 0.304992 3 N dxz 115 -0.300844 4 C dyz
Vector 197 Occ=0.000000D+00 E= 5.228209D+00
MO Center= 1.7D-01, 2.7D-02, 5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.659429 7 N s 68 2.279383 3 N s
126 1.977702 5 O s 12 -1.941841 1 C py
170 -1.908872 6 N dxy 185 -1.819264 7 N px
83 -1.544283 3 N dxy 199 -1.510765 7 N dxy
6 -1.434557 1 C s 11 -1.390212 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277626D+00
MO Center= 7.0D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.903282 6 N s 184 -5.831070 7 N s
186 -2.418349 7 N py 39 1.962660 2 O s
12 1.939099 1 C py 159 -1.810751 6 N s
11 1.712327 1 C px 199 1.602767 7 N dxy
193 -1.325468 7 N dxy 97 -1.202400 4 C s
Vector 199 Occ=0.000000D+00 E= 5.301416D+00
MO Center= -4.7D-01, -4.0D-02, -2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.667181 6 N s 188 3.478828 7 N s
101 3.348357 4 C s 68 3.059465 3 N s
155 3.069666 6 N s 83 3.008777 3 N dxy
14 -2.888853 1 C s 99 2.222026 4 C py
93 -1.975757 4 C s 186 -1.687113 7 N py
Vector 200 Occ=0.000000D+00 E= 5.329848D+00
MO Center= 5.6D-01, 2.1D-01, 9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.263620 6 N s 184 -2.127346 7 N s
99 1.866124 4 C py 126 -1.420811 5 O s
156 -1.249916 6 N px 130 -1.012275 5 O s
159 0.996364 6 N s 170 -0.980221 6 N dxy
98 -0.973358 4 C px 112 0.963597 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.396656D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.122255 1 C s 188 -2.108153 7 N s
159 1.633393 6 N s 216 -1.348140 9 H s
14 1.305177 1 C s 73 -1.277284 3 N px
160 -1.147958 6 N px 24 -1.130023 1 C dxx
6 -1.123041 1 C s 85 1.099045 3 N dyy
Vector 202 Occ=0.000000D+00 E= 5.595548D+00
MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.552025 7 N s 155 -3.778691 6 N s
159 2.980967 6 N s 25 2.670617 1 C dxy
188 -2.667254 7 N s 180 -1.908833 7 N s
97 -1.771080 4 C s 101 -1.715193 4 C s
225 1.680703 10 H s 203 -1.468981 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.762276D+00
MO Center= -3.5D-02, 2.0D-01, 9.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.618048 7 N s 159 -2.412633 6 N s
72 2.290984 3 N s 215 2.290542 9 H s
112 -2.216622 4 C dxy 65 1.731683 3 N px
152 1.620766 6 N px 225 -1.628038 10 H s
68 -1.411084 3 N s 156 1.366202 6 N px
Vector 204 Occ=0.000000D+00 E= 5.794040D+00
MO Center= 2.3D-01, 1.1D-01, 5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.188605 4 C s 114 -1.642241 4 C dyy
99 -1.473610 4 C py 126 1.439552 5 O s
156 1.374106 6 N px 12 1.354834 1 C py
82 1.219972 3 N dxx 226 -1.168807 10 H s
215 -1.152944 9 H s 160 1.135626 6 N px
Vector 205 Occ=0.000000D+00 E= 5.802049D+00
MO Center= -2.5D-01, -7.2D-01, 6.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.468162 7 N s 112 2.346070 4 C dxy
68 -1.885425 3 N s 159 1.735878 6 N s
69 -1.704522 3 N px 10 1.638699 1 C s
72 -1.553749 3 N s 83 -1.491518 3 N dxy
12 1.469300 1 C py 25 1.467796 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.965072D+00
MO Center= -2.0D-01, -6.0D-01, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.490703 6 N s 27 -2.174869 1 C dyy
68 1.939412 3 N s 7 1.596240 1 C px
184 -1.459590 7 N s 11 1.423220 1 C px
112 1.425479 4 C dxy 114 -1.418060 4 C dyy
72 1.305539 3 N s 69 1.297913 3 N px
Vector 207 Occ=0.000000D+00 E= 6.020049D+00
MO Center= -4.4D-02, 3.2D-01, 5.9D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.740761 3 N s 215 -3.668025 9 H s
225 3.158922 10 H s 155 -2.690542 6 N s
82 2.216520 3 N dxx 159 1.955576 6 N s
170 -1.917061 6 N dxy 72 -1.892644 3 N s
69 -1.704948 3 N px 156 -1.702764 6 N px
Vector 208 Occ=0.000000D+00 E= 6.286033D+00
MO Center= -5.9D-01, -1.4D+00, 8.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.543705 1 C dxy 37 -2.000998 2 O py
8 -1.573706 1 C py 27 1.442310 1 C dyy
54 -1.362869 2 O dxy 7 -1.246468 1 C px
93 1.247214 4 C s 155 -1.245566 6 N s
101 -1.166955 4 C s 33 1.132209 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614386D+00
MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.522055 4 C dyy 95 2.864427 4 C py
124 2.376866 5 O py 93 2.075783 4 C s
25 -1.783761 1 C dxy 143 -1.697668 5 O dyy
155 -1.692777 6 N s 126 -1.629972 5 O s
112 -1.510372 4 C dxy 128 1.479174 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841945D+00
MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.703658 5 O dxz 142 -0.886547 5 O dxz
49 0.639678 2 O dxz 113 0.429078 4 C dxz
51 -0.394061 2 O dyz 138 0.394604 5 O dyz
55 -0.378430 2 O dxz 57 0.237073 2 O dyz
134 -0.228503 5 O dxx 144 -0.206463 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863572D+00
MO Center= -8.3D-01, -1.4D+00, 5.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.633707 2 O dxz 55 -0.989559 2 O dxz
136 -0.740608 5 O dxz 51 -0.613445 2 O dyz
142 0.396869 5 O dxz 57 0.385534 2 O dyz
26 0.353645 1 C dxz 28 -0.286836 1 C dyz
52 0.276582 2 O dzz 113 -0.248456 4 C dxz
Vector 212 Occ=0.000000D+00 E= 6.910962D+00
MO Center= -3.3D-01, 2.3D+00, -2.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.421150 4 C dyy 126 -0.992888 5 O s
134 -0.932411 5 O dxx 95 0.879807 4 C py
139 0.872292 5 O dzz 112 -0.860435 4 C dxy
93 0.677794 4 C s 99 0.668060 4 C py
159 0.661370 6 N s 124 0.656446 5 O py
Vector 213 Occ=0.000000D+00 E= 6.929860D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.800324 2 O dyz 57 -1.215460 2 O dyz
49 0.776915 2 O dxz 28 -0.632058 1 C dyz
55 -0.512586 2 O dxz 26 -0.440364 1 C dxz
42 -0.342874 2 O pz 84 0.277603 3 N dxz
138 -0.191794 5 O dyz 136 0.187851 5 O dxz
Vector 214 Occ=0.000000D+00 E= 7.086643D+00
MO Center= -3.4D-01, 2.3D+00, -2.5D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.907298 5 O dyz 144 -1.418506 5 O dyz
115 -0.994899 4 C dyz 129 0.529753 5 O pz
136 -0.324935 5 O dxz 135 -0.301438 5 O dxy
171 0.269639 6 N dxz 139 -0.247158 5 O dzz
142 0.243338 5 O dxz 84 -0.240608 3 N dxz
Vector 215 Occ=0.000000D+00 E= 7.182572D+00
MO Center= -9.0D-01, -2.0D+00, 1.0D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.554285 2 O s 40 1.901925 2 O px
27 -1.664157 1 C dyy 205 -1.604805 8 H s
184 1.477282 7 N s 47 -1.074931 2 O dxx
25 1.038137 1 C dxy 6 -1.016974 1 C s
159 -1.001737 6 N s 58 -0.953491 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.295136D+00
MO Center= -6.9D-01, -4.3D-01, -2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.149695 2 O s 126 3.110421 5 O s
41 1.489098 2 O py 128 -1.449406 5 O py
159 -1.443145 6 N s 24 -1.374531 1 C dxx
111 -1.281185 4 C dxx 114 -1.270232 4 C dyy
6 -1.160054 1 C s 25 -1.123465 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.309350D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.673995 4 C dxy 135 -1.820871 5 O dxy
141 1.735988 5 O dxy 127 -1.010270 5 O px
184 -0.992050 7 N s 159 0.741685 6 N s
151 0.675127 6 N s 39 -0.669235 2 O s
64 -0.591083 3 N s 111 -0.589377 4 C dxx
Vector 218 Occ=0.000000D+00 E= 7.362126D+00
MO Center= -6.0D-01, 2.4D-01, -7.4D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.959064 5 O s 39 5.460649 2 O s
99 2.747257 4 C py 114 2.670424 4 C dyy
12 2.565864 1 C py 128 2.542345 5 O py
184 -1.732494 7 N s 93 1.502019 4 C s
24 -1.475478 1 C dxx 6 -1.345870 1 C s
Vector 219 Occ=0.000000D+00 E= 7.445675D+00
MO Center= -8.9D-01, -1.8D+00, 8.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.175931 7 N s 126 2.898501 5 O s
159 -2.723895 6 N s 101 2.587924 4 C s
41 -2.474862 2 O py 54 -2.278352 2 O dxy
11 -2.248181 1 C px 14 -2.227435 1 C s
184 2.093849 7 N s 48 1.977412 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.783058D+00
MO Center= -2.8D-01, -7.7D-01, 6.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.241145 1 C s 6 5.557507 1 C s
97 3.572324 4 C s 18 -3.075983 1 C dxx
23 -3.077058 1 C dzz 21 -3.041539 1 C dyy
24 -2.961363 1 C dxx 27 -2.926092 1 C dyy
29 -2.894783 1 C dzz 93 1.790678 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874640D+00
MO Center= -1.3D-01, 1.1D+00, -8.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.035345 4 C s 93 5.445359 4 C s
159 -3.588405 6 N s 114 -3.203694 4 C dyy
188 3.110549 7 N s 108 -3.053649 4 C dyy
110 -3.014832 4 C dzz 105 -2.984077 4 C dxx
116 -2.842998 4 C dzz 111 -2.788793 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273238D+01
MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.228749 7 N s 155 -5.934882 6 N s
188 -5.061139 7 N s 180 4.955861 7 N s
159 4.481090 6 N s 151 -3.795217 6 N s
14 2.717253 1 C s 197 -2.522610 7 N dzz
192 -2.508791 7 N dxx 195 -2.450391 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281798D+01
MO Center= -9.9D-01, 1.7D-01, -1.1D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.743543 3 N s 64 6.415508 3 N s
81 -3.281406 3 N dzz 79 -3.235807 3 N dyy
76 -3.207871 3 N dxx 82 -3.060208 3 N dxx
85 -2.972180 3 N dyy 87 -2.830484 3 N dzz
72 -1.993177 3 N s 60 -1.887138 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288481D+01
MO Center= 1.0D+00, 4.4D-02, 1.7D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.380839 6 N s 151 5.244570 6 N s
180 4.578468 7 N s 184 3.910705 7 N s
166 -2.567088 6 N dyy 168 -2.523715 6 N dzz
163 -2.482062 6 N dxx 172 -2.200835 6 N dyy
169 -2.132455 6 N dxx 195 -2.119883 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767305D+01
MO Center= -8.6D-01, -1.6D+00, 6.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.182777 2 O s 39 6.166937 2 O s
47 -3.118084 2 O dxx 50 -3.110306 2 O dyy
52 -3.125314 2 O dzz 122 2.789661 5 O s
56 -2.643885 2 O dyy 58 -2.623165 2 O dzz
43 -2.600739 2 O s 53 -2.612442 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777636D+01
MO Center= -4.1D-01, 1.9D+00, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.989485 5 O s 122 6.945325 5 O s
39 -3.211423 2 O s 137 -3.131574 5 O dyy
134 -3.110382 5 O dxx 139 -3.117184 5 O dzz
99 -3.046336 4 C py 140 -2.779984 5 O dxx
145 -2.765998 5 O dzz 155 -2.712703 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579795D+01
MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.429973 4 C s 93 5.108517 4 C s
89 -4.522138 4 C s 159 -4.014548 6 N s
111 -3.372895 4 C dxx 116 -3.361244 4 C dzz
114 -3.267815 4 C dyy 188 3.248001 7 N s
110 -2.850013 4 C dzz 105 -2.756393 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588085D+01
MO Center= -2.9D-01, -8.9D-01, 7.8D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.866789 1 C s 6 5.273102 1 C s
2 -4.533722 1 C s 97 3.472227 4 C s
29 -3.337759 1 C dzz 27 -3.236639 1 C dyy
24 -3.168344 1 C dxx 23 -2.860997 1 C dzz
18 -2.741233 1 C dxx 21 -2.727809 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.025135D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.950430 7 N s 180 4.263193 7 N s
188 -3.753804 7 N s 176 -3.550392 7 N s
68 3.305898 3 N s 155 3.104824 6 N s
151 2.564273 6 N s 201 -2.210166 7 N dyy
203 -2.149733 7 N dzz 175 2.113258 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118491D+01
MO Center= 7.4D-01, 4.7D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.234313 6 N s 184 -6.928115 7 N s
188 5.255542 7 N s 159 -4.854012 6 N s
68 4.046763 3 N s 147 -3.204488 6 N s
151 3.117709 6 N s 180 -2.750512 7 N s
176 2.660223 7 N s 14 -2.601849 1 C s
Vector 231 Occ=0.000000D+00 E= 5.137116D+01
MO Center= -4.0D-01, 2.9D-01, -3.8D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.047349 3 N s 155 -4.539789 6 N s
64 4.084906 3 N s 159 4.077097 6 N s
60 -3.821172 3 N s 72 -2.888913 3 N s
82 -2.901978 3 N dxx 85 -2.715200 3 N dyy
151 -2.593534 6 N s 87 -2.533374 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707440D+01
MO Center= -5.8D-01, 6.2D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.744356 5 O s 122 3.978254 5 O s
39 3.624875 2 O s 118 -3.373967 5 O s
35 3.355560 2 O s 31 -2.734513 2 O s
117 2.111404 5 O s 140 -1.988825 5 O dxx
43 -1.975490 2 O s 145 -1.985315 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741864D+01
MO Center= -7.0D-01, -3.4D-01, -3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.862335 2 O s 126 -5.876111 5 O s
35 3.977746 2 O s 31 -3.401525 2 O s
184 -3.080193 7 N s 122 -3.049163 5 O s
118 2.747531 5 O s 99 2.726466 4 C py
155 2.571424 6 N s 30 2.117532 2 O s
center of mass
--------------
x = -0.19964235 y = 0.11209104 z = 0.02236342
moments of inertia (a.u.)
------------------
795.400968086677 -71.540209222968 -24.234917282469
-71.540209222968 249.601347357545 65.922568316340
-24.234917282469 65.922568316340 1026.071718764440
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.046444 5.155423 5.155423 -10.357289
1 0 1 0 -1.301834 -2.761357 -2.761357 4.220881
1 0 0 1 0.103027 -0.595729 -0.595729 1.294485
2 2 0 0 -25.474526 -80.867840 -80.867840 136.261153
2 1 1 0 2.270502 -18.225583 -18.225583 38.721668
2 1 0 1 0.216952 -6.456091 -6.456091 13.129135
2 0 2 0 -33.165932 -221.552719 -221.552719 409.939506
2 0 1 1 0.474235 17.237449 17.237449 -34.000664
2 0 0 2 -30.176231 -17.598435 -17.598435 5.020640
Line search:
step= 1.00 grad=-6.7D-06 hess= 1.2D-06 energy= -392.709152 mode=downhill
new step= 2.68 predicted energy= -392.709155
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 25
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.29720724 -0.97337221 0.08570365
2 O 8.0000 -0.92840741 -2.14671897 0.11553725
3 N 7.0000 -1.00618613 0.17322830 -0.10680848
4 C 6.0000 -0.09989889 1.24487982 -0.09805822
5 O 8.0000 -0.33384218 2.41892288 -0.24811317
6 N 7.0000 1.08316713 0.59974299 0.12417252
7 N 7.0000 0.96275373 -0.77815946 0.22553842
8 H 1.0000 -0.26937800 -2.83417400 0.26313688
9 H 1.0000 -1.99837499 0.26091196 -0.24189414
10 H 1.0000 1.98637991 1.03498680 0.14843410
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.8016523818
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3629993529 4.2180282401 1.3894385397
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2496.4
Time prior to 1st pass: 2496.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7091389137 -6.96D+02 7.76D-05 1.02D-04 2503.3
d= 0,ls=0.0,diis 2 -392.7091537478 -1.48D-05 1.09D-05 3.43D-06 2509.8
d= 0,ls=0.0,diis 3 -392.7091542789 -5.31D-07 3.45D-06 2.01D-06 2516.7
Total DFT energy = -392.709154278894
One electron energy = -1134.704029964560
Coulomb energy = 489.018035844138
Exchange-Corr. energy = -49.824812540224
Nuclear repulsion energy = 302.801652381753
Numeric. integr. density = 51.999986872420
Total iterative time = 20.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970447D+01
MO Center= -9.3D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025282 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960201D+01
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464456 5 O s
126 0.029984 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482395D+01
MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458878 6 N s
155 0.039801 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481972D+01
MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458888 3 N s
68 0.038235 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479217D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458861 7 N s
184 0.041114 7 N s 188 -0.029109 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069527D+01
MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453216 1 C s
10 0.070022 1 C s 6 0.028086 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069092D+01
MO Center= -1.0D-01, 1.2D+00, -9.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566502 4 C s 89 0.453284 4 C s
97 0.068596 4 C s 93 0.026716 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260616D+00
MO Center= -4.7D-01, -1.3D+00, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.403975 2 O s 39 0.249910 2 O s
6 0.212065 1 C s 64 0.154145 3 N s
180 0.143297 7 N s 31 -0.137919 2 O s
151 0.129808 6 N s 10 0.099511 1 C s
93 0.091295 4 C s 2 -0.088607 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209659D+00
MO Center= -1.2D-01, 1.3D-01, 3.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.274947 2 O s 151 -0.231661 6 N s
122 -0.222407 5 O s 93 -0.208822 4 C s
39 0.198777 2 O s 126 -0.172123 5 O s
64 -0.164643 3 N s 180 -0.131253 7 N s
97 -0.096216 4 C s 31 -0.093900 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147440D+00
MO Center= -3.0D-02, 1.2D+00, -8.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397600 5 O s 126 0.264338 5 O s
180 -0.198112 7 N s 151 -0.163008 6 N s
118 -0.136931 5 O s 35 0.124757 2 O s
93 0.116375 4 C s 95 0.113597 4 C py
91 0.096384 4 C py 124 -0.089584 5 O py
Vector 11 Occ=2.000000D+00 E=-1.047799D+00
MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419737 3 N s 151 -0.234658 6 N s
68 0.183981 3 N s 180 -0.172537 7 N s
60 -0.144160 3 N s 155 -0.124463 6 N s
184 -0.098347 7 N s 59 -0.092874 3 N s
147 0.082764 6 N s 6 0.075370 1 C s
Vector 12 Occ=2.000000D+00 E=-9.402586D-01
MO Center= 5.3D-01, 3.9D-03, 9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301529 6 N s 180 -0.297890 7 N s
6 -0.216325 1 C s 122 -0.140080 5 O s
155 0.139165 6 N s 93 0.135507 4 C s
184 -0.119397 7 N s 35 0.112369 2 O s
147 -0.101258 6 N s 176 0.100471 7 N s
Vector 13 Occ=2.000000D+00 E=-7.757825D-01
MO Center= -1.9D-01, -3.7D-01, 4.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.214463 4 C s 37 -0.177428 2 O py
66 0.153255 3 N py 152 -0.141796 6 N px
6 -0.134511 1 C s 7 0.129729 1 C px
33 -0.119492 2 O py 225 -0.117976 10 H s
41 -0.116670 2 O py 151 -0.114797 6 N s
Vector 14 Occ=2.000000D+00 E=-7.559960D-01
MO Center= -3.0D-01, -1.8D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239463 1 C s 180 -0.167997 7 N s
65 0.154523 3 N px 93 0.149374 4 C s
37 0.143998 2 O py 215 -0.144182 9 H s
64 -0.139429 3 N s 152 -0.127917 6 N px
68 -0.115276 3 N s 153 0.114473 6 N py
Vector 15 Occ=2.000000D+00 E=-6.630655D-01
MO Center= -2.8D-01, -4.2D-01, 3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197362 1 C py 66 -0.155723 3 N py
93 -0.149195 4 C s 182 0.148025 7 N py
153 -0.144097 6 N py 65 0.128566 3 N px
4 0.127908 1 C py 37 -0.126698 2 O py
126 0.124042 5 O s 215 -0.121224 9 H s
Vector 16 Occ=2.000000D+00 E=-6.349452D-01
MO Center= -1.2D-01, -6.5D-01, 7.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.215612 2 O py 153 -0.161751 6 N py
66 0.147591 3 N py 33 0.144938 2 O py
41 0.143975 2 O py 205 -0.133781 8 H s
8 -0.126319 1 C py 93 0.115149 4 C s
94 -0.113081 4 C px 149 -0.106068 6 N py
Vector 17 Occ=2.000000D+00 E=-5.982336D-01
MO Center= 1.8D-03, 3.7D-01, -8.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.214053 6 N px 65 0.199379 3 N px
94 -0.156990 4 C px 225 0.152375 10 H s
148 0.143291 6 N px 215 -0.139732 9 H s
61 0.132134 3 N px 156 0.114547 6 N px
90 -0.105202 4 C px 224 0.105133 10 H s
Vector 18 Occ=2.000000D+00 E=-5.948207D-01
MO Center= -8.8D-02, -5.3D-02, 3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.163592 1 C pz 67 0.158292 3 N pz
38 0.139355 2 O pz 154 0.136169 6 N pz
71 0.125428 3 N pz 183 0.124394 7 N pz
42 0.119805 2 O pz 94 -0.114666 4 C px
96 0.111762 4 C pz 152 0.110711 6 N px
Vector 19 Occ=2.000000D+00 E=-5.333955D-01
MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265165 5 O s 124 0.251130 5 O py
36 0.223683 2 O px 122 0.205929 5 O s
120 0.177840 5 O py 40 0.173868 2 O px
95 -0.174178 4 C py 128 0.159702 5 O py
32 0.152537 2 O px 93 -0.146214 4 C s
Vector 20 Occ=2.000000D+00 E=-5.118731D-01
MO Center= -4.2D-01, -4.7D-01, 2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.288837 2 O pz 42 0.254332 2 O pz
34 0.192854 2 O pz 96 -0.175721 4 C pz
125 -0.156307 5 O pz 154 -0.135772 6 N pz
129 -0.131790 5 O pz 9 0.121503 1 C pz
158 -0.115361 6 N pz 92 -0.110602 4 C pz
Vector 21 Occ=2.000000D+00 E=-5.111436D-01
MO Center= -4.4D-01, -2.6D-01, -8.9D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.256712 2 O px 39 -0.200276 2 O s
40 0.199501 2 O px 124 -0.189113 5 O py
32 0.175110 2 O px 126 -0.153807 5 O s
120 -0.134324 5 O py 122 -0.132651 5 O s
7 -0.127905 1 C px 35 -0.128403 2 O s
Vector 22 Occ=2.000000D+00 E=-4.295580D-01
MO Center= 2.0D-01, 4.1D-01, 1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.225439 5 O pz 183 -0.217562 7 N pz
129 0.191327 5 O pz 154 -0.183232 6 N pz
187 -0.178798 7 N pz 38 0.158906 2 O pz
158 -0.154150 6 N pz 121 0.150962 5 O pz
42 0.145987 2 O pz 179 -0.140608 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.259035D-01
MO Center= 8.0D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253652 7 N s 181 0.253111 7 N px
185 0.214471 7 N px 184 0.212521 7 N s
177 0.177823 7 N px 182 -0.173065 7 N py
186 -0.152439 7 N py 6 -0.140923 1 C s
123 0.138013 5 O px 151 -0.129358 6 N s
Vector 24 Occ=2.000000D+00 E=-3.943163D-01
MO Center= -5.3D-01, 9.6D-02, -3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323238 3 N pz 71 0.295749 3 N pz
63 0.207618 3 N pz 38 -0.174835 2 O pz
154 -0.174919 6 N pz 42 -0.163994 2 O pz
158 -0.160082 6 N pz 125 -0.133386 5 O pz
34 -0.116937 2 O pz 129 -0.115169 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.570094D-01
MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.364647 5 O px 127 0.331587 5 O px
119 0.247526 5 O px 184 -0.146599 7 N s
112 0.144076 4 C dxy 159 -0.144672 6 N s
66 0.127896 3 N py 182 0.107839 7 N py
153 -0.093733 6 N py 152 0.089533 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906503D-01
MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.244992 6 N pz 154 0.236249 6 N pz
183 -0.228732 7 N pz 187 -0.225072 7 N pz
125 -0.215328 5 O pz 129 -0.199807 5 O pz
9 -0.164343 1 C pz 13 -0.155825 1 C pz
150 0.154247 6 N pz 179 -0.150628 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.156053D-02
MO Center= -6.8D-01, -2.3D+00, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.842077 4 C s 207 -1.716436 8 H s
188 1.541073 7 N s 16 -1.476598 1 C py
14 -1.425505 1 C s 72 1.226408 3 N s
217 -0.970738 9 H s 103 -0.608705 4 C py
73 -0.457001 3 N px 227 -0.445950 10 H s
Vector 28 Occ=0.000000D+00 E= 6.611483D-03
MO Center= 3.0D-01, -3.9D-01, 5.9D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.599837 8 H s 227 -1.492255 10 H s
217 -1.312827 9 H s 16 1.080765 1 C py
188 1.003574 7 N s 160 0.708440 6 N px
161 0.530561 6 N py 226 -0.526906 10 H s
73 -0.471689 3 N px 130 0.458677 5 O s
Vector 29 Occ=0.000000D+00 E= 1.165028D-02
MO Center= 1.8D-01, 4.4D-01, -3.7D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.196890 9 H s 227 -2.176383 10 H s
188 1.987500 7 N s 14 -1.606930 1 C s
160 1.575281 6 N px 73 1.556164 3 N px
101 1.520028 4 C s 159 -1.503232 6 N s
16 -0.955137 1 C py 216 0.781568 9 H s
Vector 30 Occ=0.000000D+00 E= 4.194657D-02
MO Center= -3.0D-01, -3.8D-01, 1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.598639 1 C pz 104 0.974097 4 C pz
75 -0.738850 3 N pz 191 -0.442696 7 N pz
160 0.345744 6 N px 16 0.326924 1 C py
162 -0.236610 6 N pz 46 -0.232617 2 O pz
133 -0.219433 5 O pz 226 -0.206168 10 H s
Vector 31 Occ=0.000000D+00 E= 5.159012D-02
MO Center= -8.1D-02, -3.7D-02, -4.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.385001 1 C s 101 5.029805 4 C s
72 -3.451288 3 N s 188 -3.162539 7 N s
97 1.915521 4 C s 10 1.872248 1 C s
217 -1.656478 9 H s 227 -1.583682 10 H s
73 -1.467545 3 N px 159 -1.468721 6 N s
Vector 32 Occ=0.000000D+00 E= 5.992412D-02
MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.698932 4 C s 103 -3.715597 4 C py
16 -3.019924 1 C py 159 -2.675639 6 N s
72 -2.389229 3 N s 15 -2.289559 1 C px
130 2.156273 5 O s 43 -2.091725 2 O s
207 -1.942259 8 H s 10 1.471977 1 C s
Vector 33 Occ=0.000000D+00 E= 6.226632D-02
MO Center= 3.9D-01, -3.6D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.965347 7 N s 15 -4.345761 1 C px
159 -2.838944 6 N s 72 -2.231930 3 N s
16 2.066766 1 C py 101 1.818303 4 C s
102 1.732800 4 C px 217 -1.635398 9 H s
130 -1.549690 5 O s 207 1.285948 8 H s
Vector 34 Occ=0.000000D+00 E= 7.027801D-02
MO Center= 2.0D-01, -4.1D-01, 9.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.674082 1 C pz 191 -0.562423 7 N pz
187 -0.375414 7 N pz 104 0.368499 4 C pz
162 0.344430 6 N pz 9 0.328840 1 C pz
100 -0.268189 4 C pz 75 -0.260400 3 N pz
183 -0.243471 7 N pz 5 0.212058 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.416504D-02
MO Center= -3.7D-01, 3.6D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.068088 1 C pz 104 -1.747968 4 C pz
191 -0.767090 7 N pz 100 0.466831 4 C pz
160 -0.437519 6 N px 162 0.433479 6 N pz
46 -0.386724 2 O pz 75 -0.363297 3 N pz
133 0.291838 5 O pz 226 0.258904 10 H s
Vector 36 Occ=0.000000D+00 E= 9.178167D-02
MO Center= -2.7D-01, 9.6D-01, -8.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.842186 4 C pz 17 -0.928463 1 C pz
162 -0.741913 6 N pz 133 -0.657966 5 O pz
100 0.603950 4 C pz 75 -0.529991 3 N pz
191 0.500735 7 N pz 13 0.322023 1 C pz
96 0.288934 4 C pz 71 -0.238860 3 N pz
Vector 37 Occ=0.000000D+00 E= 9.638678D-02
MO Center= 2.4D-02, -7.9D-01, 9.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.211413 7 N s 72 6.655494 3 N s
14 5.221646 1 C s 159 4.657396 6 N s
16 -4.486789 1 C py 101 -3.765025 4 C s
207 -3.724984 8 H s 103 3.488332 4 C py
43 -3.047784 2 O s 102 2.916928 4 C px
Vector 38 Occ=0.000000D+00 E= 1.088642D-01
MO Center= -1.4D-01, 9.5D-01, -6.4D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.515005 6 N s 14 8.354469 1 C s
101 -7.793892 4 C s 102 -6.484166 4 C px
72 -3.406882 3 N s 227 3.122901 10 H s
103 3.053973 4 C py 217 -3.014577 9 H s
188 -2.681985 7 N s 15 -2.373324 1 C px
Vector 39 Occ=0.000000D+00 E= 1.178310D-01
MO Center= 7.6D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.161241 4 C s 14 -17.331184 1 C s
188 11.921703 7 N s 16 -10.592598 1 C py
159 -8.510911 6 N s 103 -7.775576 4 C py
207 -3.208268 8 H s 74 -2.797504 3 N py
190 2.720333 7 N py 161 2.616238 6 N py
Vector 40 Occ=0.000000D+00 E= 1.366049D-01
MO Center= -1.7D-02, 1.6D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.589878 6 N s 188 -2.514551 7 N s
73 -2.291804 3 N px 14 2.277284 1 C s
16 2.257537 1 C py 101 -2.106787 4 C s
72 -1.741257 3 N s 160 -1.487852 6 N px
161 -1.424731 6 N py 217 -1.431154 9 H s
Vector 41 Occ=0.000000D+00 E= 1.380087D-01
MO Center= -2.4D+00, 1.8D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.220227 6 N s 14 9.010216 1 C s
16 7.042819 1 C py 101 -7.036399 4 C s
73 -6.088139 3 N px 188 -5.694414 7 N s
72 -4.819829 3 N s 217 -4.837547 9 H s
103 3.231504 4 C py 160 -3.084636 6 N px
Vector 42 Occ=0.000000D+00 E= 1.439737D-01
MO Center= 1.1D+00, 5.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.243283 1 C s 188 7.231577 7 N s
159 -6.510648 6 N s 161 5.169484 6 N py
101 -4.283193 4 C s 190 3.683169 7 N py
160 3.626616 6 N px 227 -2.531550 10 H s
72 2.364108 3 N s 97 1.866007 4 C s
Vector 43 Occ=0.000000D+00 E= 1.527445D-01
MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.259897 7 N s 159 -6.936703 6 N s
160 -4.395132 6 N px 190 4.268623 7 N py
227 3.402822 10 H s 73 -3.354580 3 N px
101 -2.988423 4 C s 161 2.613777 6 N py
16 -1.964278 1 C py 97 -1.903086 4 C s
Vector 44 Occ=0.000000D+00 E= 1.726450D-01
MO Center= -4.0D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.926177 4 C s 16 -12.269843 1 C py
14 -9.662650 1 C s 159 -6.707075 6 N s
10 5.263767 1 C s 103 -5.146272 4 C py
188 4.747852 7 N s 207 -4.051571 8 H s
190 3.716870 7 N py 160 -2.470977 6 N px
Vector 45 Occ=0.000000D+00 E= 1.853901D-01
MO Center= 3.8D-01, -5.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.734232 4 C s 97 -3.329729 4 C s
15 -2.635535 1 C px 188 -2.464458 7 N s
189 2.410929 7 N px 103 -2.360176 4 C py
160 -2.148043 6 N px 72 -1.990669 3 N s
190 -1.995315 7 N py 16 -1.977945 1 C py
Vector 46 Occ=0.000000D+00 E= 2.001819D-01
MO Center= 9.1D-02, 4.6D-02, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.262942 4 C s 159 -6.270726 6 N s
72 -6.049378 3 N s 16 -5.346895 1 C py
14 -4.426781 1 C s 97 4.250031 4 C s
103 -3.955949 4 C py 188 1.946140 7 N s
73 -1.738548 3 N px 162 1.585611 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.009644D-01
MO Center= -1.7D-01, 3.4D-01, 9.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.511094 4 C s 16 -4.637809 1 C py
72 -4.622979 3 N s 159 -4.432182 6 N s
14 -4.069924 1 C s 103 -2.974680 4 C py
97 2.881399 4 C s 104 1.743884 4 C pz
75 -1.686872 3 N pz 162 -1.581327 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.078827D-01
MO Center= 6.5D-01, -8.0D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.857235 7 N pz 162 -2.146462 6 N pz
17 -1.168801 1 C pz 75 0.861572 3 N pz
46 -0.685577 2 O pz 159 0.667363 6 N s
187 -0.588334 7 N pz 189 -0.428048 7 N px
104 0.398717 4 C pz 188 -0.337758 7 N s
Vector 49 Occ=0.000000D+00 E= 2.180093D-01
MO Center= 1.3D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.906379 1 C s 72 -8.783045 3 N s
16 6.080842 1 C py 188 -4.140719 7 N s
10 4.103568 1 C s 97 3.773307 4 C s
101 -3.546822 4 C s 206 2.988086 8 H s
159 -2.754073 6 N s 184 1.873862 7 N s
Vector 50 Occ=0.000000D+00 E= 2.294581D-01
MO Center= -5.0D-01, 1.0D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.130252 1 C s 74 5.374486 3 N py
16 5.342294 1 C py 15 -3.837380 1 C px
102 3.578738 4 C px 101 -3.155019 4 C s
190 -3.066147 7 N py 160 2.802442 6 N px
159 -2.407627 6 N s 161 -2.317885 6 N py
Vector 51 Occ=0.000000D+00 E= 2.425314D-01
MO Center= -1.8D-01, -4.3D-01, 2.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.532308 6 N s 101 -11.613093 4 C s
14 8.829874 1 C s 72 -8.155741 3 N s
16 7.327179 1 C py 190 -6.270419 7 N py
188 -4.873288 7 N s 74 4.274274 3 N py
15 -3.855475 1 C px 43 -3.589384 2 O s
Vector 52 Occ=0.000000D+00 E= 2.481972D-01
MO Center= -1.3D-01, -9.4D-01, -1.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.522583 1 C s 16 8.028231 1 C py
101 -7.898977 4 C s 161 6.237425 6 N py
188 6.049149 7 N s 10 5.783869 1 C s
72 -5.644364 3 N s 159 -4.294225 6 N s
73 -2.991217 3 N px 97 2.771233 4 C s
Vector 53 Occ=0.000000D+00 E= 2.507147D-01
MO Center= -6.3D-01, -1.2D+00, 2.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.743077 1 C pz 14 1.976697 1 C s
46 -1.976816 2 O pz 101 -1.702937 4 C s
16 1.643494 1 C py 191 -1.599363 7 N pz
75 -1.293917 3 N pz 72 -1.202791 3 N s
10 0.864578 1 C s 133 -0.606453 5 O pz
Vector 54 Occ=0.000000D+00 E= 2.700646D-01
MO Center= -3.6D-02, 2.4D-01, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.578705 1 C s 159 6.149970 6 N s
188 -5.757582 7 N s 73 -4.680541 3 N px
216 -4.239170 9 H s 226 -3.895585 10 H s
10 3.672567 1 C s 74 3.447816 3 N py
97 2.561779 4 C s 101 -2.483524 4 C s
Vector 55 Occ=0.000000D+00 E= 2.819099D-01
MO Center= -7.4D-02, 2.7D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.952488 7 N s 14 10.606312 1 C s
101 -9.100253 4 C s 74 4.343609 3 N py
226 4.365084 10 H s 160 -4.061421 6 N px
73 4.014581 3 N px 43 -3.962545 2 O s
216 3.766482 9 H s 161 -3.490968 6 N py
Vector 56 Occ=0.000000D+00 E= 2.934692D-01
MO Center= 5.6D-02, -5.6D-02, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.471452 7 N s 72 -12.244711 3 N s
161 8.949284 6 N py 159 -8.219972 6 N s
216 6.004027 9 H s 73 5.173843 3 N px
101 -5.133332 4 C s 190 5.077316 7 N py
102 -4.834043 4 C px 14 4.203501 1 C s
Vector 57 Occ=0.000000D+00 E= 3.042015D-01
MO Center= -6.1D-01, -4.3D-01, 9.5D-03, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.977203 6 N s 188 -7.370652 7 N s
72 6.073183 3 N s 101 -4.112404 4 C s
160 -3.404732 6 N px 16 -2.878271 1 C py
45 -2.705792 2 O py 206 -2.376279 8 H s
130 -2.291821 5 O s 189 2.121616 7 N px
Vector 58 Occ=0.000000D+00 E= 3.187271D-01
MO Center= 6.3D-02, 4.3D-01, 8.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.997356 7 N s 159 15.609593 6 N s
190 -8.582728 7 N py 101 7.811775 4 C s
14 -6.443900 1 C s 206 -4.577393 8 H s
103 -4.147303 4 C py 43 3.989508 2 O s
161 -3.937419 6 N py 97 3.615722 4 C s
Vector 59 Occ=0.000000D+00 E= 3.207023D-01
MO Center= -3.3D-01, 1.7D+00, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.011504 4 C pz 188 2.922516 7 N s
159 -2.521965 6 N s 133 -2.453576 5 O pz
17 -2.250826 1 C pz 190 1.489453 7 N py
162 -1.357985 6 N pz 46 1.199785 2 O pz
101 -1.086724 4 C s 191 0.979365 7 N pz
Vector 60 Occ=0.000000D+00 E= 3.355449D-01
MO Center= 3.1D-02, 9.4D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.175672 1 C s 101 -13.216233 4 C s
188 -8.059975 7 N s 72 6.068834 3 N s
73 5.834879 3 N px 103 5.534270 4 C py
16 5.260778 1 C py 97 -3.988351 4 C s
216 3.129810 9 H s 161 3.072562 6 N py
Vector 61 Occ=0.000000D+00 E= 3.398797D-01
MO Center= -4.8D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.856850 6 N s 188 -31.420019 7 N s
14 17.254420 1 C s 101 -17.165593 4 C s
190 -9.687321 7 N py 103 8.509260 4 C py
161 -7.614639 6 N py 97 -6.045704 4 C s
16 5.734195 1 C py 73 4.372894 3 N px
Vector 62 Occ=0.000000D+00 E= 3.496068D-01
MO Center= 2.5D-02, 1.1D+00, -6.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.351084 6 N s 188 -14.170624 7 N s
14 10.049845 1 C s 101 -9.928592 4 C s
160 -8.996037 6 N px 73 -7.728755 3 N px
161 -5.961075 6 N py 72 -5.747378 3 N s
103 5.621730 4 C py 16 4.791691 1 C py
Vector 63 Occ=0.000000D+00 E= 3.645978D-01
MO Center= 1.3D-02, 3.6D-01, 9.8D-04, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.262420 6 N s 188 -22.884456 7 N s
101 -20.647757 4 C s 14 18.229016 1 C s
16 15.516738 1 C py 72 -11.662710 3 N s
190 -10.776351 7 N py 161 -9.175000 6 N py
103 8.070412 4 C py 130 7.014712 5 O s
Vector 64 Occ=0.000000D+00 E= 3.762888D-01
MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.010397 7 N s 43 -13.211060 2 O s
101 9.961843 4 C s 159 -9.494599 6 N s
16 -6.694328 1 C py 97 5.708335 4 C s
160 5.340809 6 N px 14 -4.146320 1 C s
161 4.114924 6 N py 74 -3.963652 3 N py
Vector 65 Occ=0.000000D+00 E= 3.879606D-01
MO Center= 3.0D-02, -2.7D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.308783 4 C s 16 -9.109973 1 C py
160 -8.090244 6 N px 14 -6.687665 1 C s
188 6.539005 7 N s 159 -6.025245 6 N s
190 5.746242 7 N py 226 5.588707 10 H s
72 -5.477877 3 N s 10 5.411645 1 C s
Vector 66 Occ=0.000000D+00 E= 4.035394D-01
MO Center= -6.4D-01, 1.2D+00, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.068244 5 O s 188 -10.093478 7 N s
74 -6.483940 3 N py 161 -5.025097 6 N py
159 4.713827 6 N s 132 -4.298074 5 O py
97 -4.232992 4 C s 101 -3.382241 4 C s
190 -3.276742 7 N py 45 -3.087176 2 O py
Vector 67 Occ=0.000000D+00 E= 4.761620D-01
MO Center= -4.6D-01, -1.3D-03, -3.2D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.956734 6 N s 101 -7.780114 4 C s
216 -6.569956 9 H s 73 -5.491688 3 N px
16 4.961866 1 C py 188 -4.867392 7 N s
130 4.270141 5 O s 14 4.070871 1 C s
12 3.436017 1 C py 43 3.084617 2 O s
Vector 68 Occ=0.000000D+00 E= 5.057717D-01
MO Center= -3.7D-02, 3.0D-01, -1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.090755 6 N s 188 -12.900386 7 N s
97 -11.441501 4 C s 101 -9.772903 4 C s
14 7.774354 1 C s 10 7.528132 1 C s
190 -5.373573 7 N py 130 4.318042 5 O s
74 3.897147 3 N py 226 -3.870204 10 H s
Vector 69 Occ=0.000000D+00 E= 5.219064D-01
MO Center= -2.5D-01, -6.8D-01, 5.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.609050 6 N s 10 6.087834 1 C s
97 -4.717134 4 C s 188 -4.503928 7 N s
206 -3.386336 8 H s 16 -3.049960 1 C py
130 2.507532 5 O s 43 -2.479362 2 O s
101 2.444773 4 C s 190 -2.412668 7 N py
Vector 70 Occ=0.000000D+00 E= 5.368722D-01
MO Center= -1.2D-01, -1.6D-02, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.237976 4 C s 159 -4.541058 6 N s
10 3.216412 1 C s 101 3.143390 4 C s
72 -3.041266 3 N s 188 2.099660 7 N s
190 1.626380 7 N py 93 -1.541776 4 C s
11 1.421912 1 C px 13 -1.310117 1 C pz
Vector 71 Occ=0.000000D+00 E= 5.603182D-01
MO Center= 1.6D-02, -6.8D-01, 3.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.253825 1 C s 97 11.966306 4 C s
14 5.984047 1 C s 101 5.453829 4 C s
188 -5.284669 7 N s 6 -5.005425 1 C s
72 -4.836163 3 N s 43 -4.478966 2 O s
73 -4.392615 3 N px 184 -4.178586 7 N s
Vector 72 Occ=0.000000D+00 E= 5.794507D-01
MO Center= -3.4D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.822200 3 N s 10 11.881312 1 C s
14 9.581381 1 C s 68 -6.223340 3 N s
16 5.867584 1 C py 206 5.625742 8 H s
74 4.716975 3 N py 12 4.588482 1 C py
97 4.144662 4 C s 216 3.702165 9 H s
Vector 73 Occ=0.000000D+00 E= 6.008144D-01
MO Center= -2.7D-01, 8.9D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.468698 7 N s 14 -2.263741 1 C s
159 -2.182291 6 N s 10 -2.150299 1 C s
72 1.822699 3 N s 100 -1.769715 4 C pz
190 1.473799 7 N py 101 1.413280 4 C s
130 -1.411337 5 O s 16 -1.401829 1 C py
Vector 74 Occ=0.000000D+00 E= 6.078015D-01
MO Center= 5.5D-01, -3.2D-02, 1.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.159562 7 N s 72 8.784136 3 N s
68 6.824149 3 N s 14 -6.605654 1 C s
16 -5.508966 1 C py 99 5.336115 4 C py
159 -5.280743 6 N s 190 5.058528 7 N py
130 -5.003742 5 O s 101 4.670862 4 C s
Vector 75 Occ=0.000000D+00 E= 6.293304D-01
MO Center= -1.8D-01, -6.9D-01, 8.5D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.479051 4 C s 10 -3.314721 1 C s
188 3.149831 7 N s 159 -2.669379 6 N s
99 -2.010441 4 C py 160 1.899508 6 N px
43 1.817320 2 O s 155 -1.518855 6 N s
68 -1.436755 3 N s 93 -1.432592 4 C s
Vector 76 Occ=0.000000D+00 E= 6.318481D-01
MO Center= -1.8D-02, -3.1D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.416829 4 C s 159 -9.710295 6 N s
188 8.773787 7 N s 10 -7.910326 1 C s
99 -5.682518 4 C py 43 5.461098 2 O s
160 5.128132 6 N px 155 -4.859282 6 N s
93 -4.350358 4 C s 68 -4.235353 3 N s
Vector 77 Occ=0.000000D+00 E= 6.596464D-01
MO Center= -2.3D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.139964 6 N s 216 7.539867 9 H s
72 -6.414781 3 N s 73 5.955830 3 N px
226 -5.887269 10 H s 102 -5.610155 4 C px
101 -4.757244 4 C s 161 4.564723 6 N py
98 -4.173956 4 C px 97 -4.148024 4 C s
Vector 78 Occ=0.000000D+00 E= 6.629277D-01
MO Center= 7.8D-02, -2.5D-01, 4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.878867 4 C s 11 -6.222711 1 C px
72 -5.515739 3 N s 184 5.009720 7 N s
43 -3.114445 2 O s 188 3.091726 7 N s
93 -2.837347 4 C s 39 -2.720527 2 O s
98 2.523170 4 C px 189 -2.534902 7 N px
Vector 79 Occ=0.000000D+00 E= 6.933641D-01
MO Center= -1.8D-01, -5.6D-01, 8.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.405116 4 C pz 159 0.940805 6 N s
26 -0.920357 1 C dxz 72 -0.914429 3 N s
97 0.906912 4 C s 75 -0.794405 3 N pz
162 -0.794847 6 N pz 104 0.773556 4 C pz
213 -0.698585 8 H pz 14 0.627877 1 C s
Vector 80 Occ=0.000000D+00 E= 7.228226D-01
MO Center= -5.8D-01, 4.6D-01, -8.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.766592 3 N s 155 -5.575136 6 N s
101 -4.633561 4 C s 73 4.594533 3 N px
12 -4.508066 1 C py 69 3.683292 3 N px
98 3.531891 4 C px 184 -3.483836 7 N s
159 -3.404349 6 N s 10 -3.286599 1 C s
Vector 81 Occ=0.000000D+00 E= 7.268079D-01
MO Center= 2.0D-01, 5.6D-01, 4.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.912116 4 C dxz 162 0.831536 6 N pz
159 0.748547 6 N s 184 -0.699393 7 N s
97 -0.589384 4 C s 233 -0.582747 10 H pz
223 0.501658 9 H pz 12 0.472010 1 C py
190 -0.464979 7 N py 160 0.414179 6 N px
Vector 82 Occ=0.000000D+00 E= 7.323541D-01
MO Center= -2.9D-02, -5.7D-01, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.828610 1 C s 101 -9.281460 4 C s
99 -6.442806 4 C py 72 -5.325234 3 N s
184 4.942176 7 N s 130 4.037899 5 O s
16 3.556601 1 C py 12 -3.272503 1 C py
161 3.038607 6 N py 70 -2.872779 3 N py
Vector 83 Occ=0.000000D+00 E= 7.347863D-01
MO Center= -2.5D-01, 1.3D+00, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.292468 4 C s 101 8.988343 4 C s
130 -7.026127 5 O s 14 -5.459455 1 C s
10 5.077976 1 C s 99 5.041802 4 C py
98 -4.999487 4 C px 16 -4.049803 1 C py
160 -3.770414 6 N px 132 3.526764 5 O py
Vector 84 Occ=0.000000D+00 E= 7.739786D-01
MO Center= -5.6D-02, 6.0D-01, -2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.950048 4 C dxz 75 0.780232 3 N pz
162 -0.728195 6 N pz 71 -0.600820 3 N pz
155 -0.597866 6 N s 158 0.496716 6 N pz
154 -0.446759 6 N pz 67 0.429244 3 N pz
98 0.403381 4 C px 97 0.373600 4 C s
Vector 85 Occ=0.000000D+00 E= 7.754859D-01
MO Center= 5.9D-01, 4.5D-02, 8.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.382282 6 N s 155 -6.839391 6 N s
101 -5.111055 4 C s 68 -4.625946 3 N s
160 -3.837041 6 N px 11 -3.677654 1 C px
73 -3.458611 3 N px 72 -3.394170 3 N s
188 3.397548 7 N s 98 -2.661134 4 C px
Vector 86 Occ=0.000000D+00 E= 8.228454D-01
MO Center= 6.1D-01, 2.0D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.508975 4 C s 188 9.981992 7 N s
159 -8.640612 6 N s 10 7.865697 1 C s
43 -6.062636 2 O s 68 -6.056702 3 N s
161 5.358452 6 N py 226 -4.685396 10 H s
160 4.613152 6 N px 156 3.622450 6 N px
Vector 87 Occ=0.000000D+00 E= 8.314880D-01
MO Center= 2.7D-01, -1.7D-01, 5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.350259 7 N s 187 1.208901 7 N pz
162 1.189429 6 N pz 159 -1.118065 6 N s
191 -1.106085 7 N pz 10 1.021879 1 C s
71 -0.974111 3 N pz 184 -0.924735 7 N s
75 0.875544 3 N pz 97 0.861548 4 C s
Vector 88 Occ=0.000000D+00 E= 8.375588D-01
MO Center= -2.8D-01, -1.4D-02, 7.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.614384 3 N s 72 -10.651539 3 N s
188 8.695990 7 N s 184 -7.199036 7 N s
73 -4.845047 3 N px 155 -4.409684 6 N s
160 -4.074786 6 N px 64 -3.590991 3 N s
226 3.531652 10 H s 130 3.444468 5 O s
Vector 89 Occ=0.000000D+00 E= 8.465140D-01
MO Center= 6.8D-01, -4.4D-01, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.897930 6 N s 188 -18.328762 7 N s
14 10.597723 1 C s 101 -9.333789 4 C s
10 9.270465 1 C s 160 -6.847351 6 N px
155 -6.361293 6 N s 73 -4.680532 3 N px
72 -3.904608 3 N s 161 -3.635570 6 N py
Vector 90 Occ=0.000000D+00 E= 8.575079D-01
MO Center= 4.6D-01, -2.1D-01, 8.5D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.161786 7 N s 159 8.841349 6 N s
101 -5.699972 4 C s 14 4.823935 1 C s
68 4.207968 3 N s 97 -3.877051 4 C s
184 3.305591 7 N s 155 -2.533759 6 N s
10 -2.340985 1 C s 161 -2.231829 6 N py
Vector 91 Occ=0.000000D+00 E= 8.628227D-01
MO Center= -2.7D-01, -4.4D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.637500 7 N s 10 7.472032 1 C s
101 7.099365 4 C s 68 -6.937122 3 N s
184 -6.821966 7 N s 14 -5.965638 1 C s
73 -5.504601 3 N px 159 -5.231117 6 N s
12 4.418667 1 C py 16 -4.190284 1 C py
Vector 92 Occ=0.000000D+00 E= 8.701140D-01
MO Center= -3.2D-01, -9.3D-01, 9.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.098800 1 C dxz 213 -0.736172 8 H pz
71 -0.654969 3 N pz 191 0.578219 7 N pz
162 -0.557017 6 N pz 17 -0.545805 1 C pz
223 0.527796 9 H pz 187 -0.483767 7 N pz
104 0.410512 4 C pz 158 0.375833 6 N pz
Vector 93 Occ=0.000000D+00 E= 9.229992D-01
MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.289463 6 N s 159 -10.532349 6 N s
101 9.038135 4 C s 16 -7.571947 1 C py
14 -7.404020 1 C s 43 -7.421253 2 O s
188 6.029107 7 N s 97 -5.912428 4 C s
184 -5.443347 7 N s 72 5.085486 3 N s
Vector 94 Occ=0.000000D+00 E= 9.497394D-01
MO Center= -4.1D-01, -1.1D-01, -4.4D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.424713 7 N s 10 -9.241638 1 C s
11 -6.991166 1 C px 155 -6.474241 6 N s
68 6.064060 3 N s 12 -5.789469 1 C py
43 -5.685732 2 O s 188 -4.778537 7 N s
185 -4.360517 7 N px 97 -4.249171 4 C s
Vector 95 Occ=0.000000D+00 E= 9.554221D-01
MO Center= 3.2D-01, -2.1D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.692966 6 N s 188 -2.653042 7 N s
184 2.152960 7 N s 155 -1.508742 6 N s
158 -1.452685 6 N pz 71 1.409946 3 N pz
187 1.396879 7 N pz 161 -1.098846 6 N py
130 1.031964 5 O s 99 -0.977700 4 C py
Vector 96 Occ=0.000000D+00 E= 9.707753D-01
MO Center= 6.5D-01, -1.3D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.016033 6 N s 188 -17.943135 7 N s
155 -10.787643 6 N s 10 7.986324 1 C s
99 -7.747260 4 C py 14 7.349961 1 C s
101 -6.862650 4 C s 190 -6.707792 7 N py
130 6.509825 5 O s 68 -6.076548 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008070D+00
MO Center= -3.4D-01, -7.8D-01, 5.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.413033 7 N s 10 7.148044 1 C s
69 -5.606738 3 N px 97 5.250348 4 C s
68 -4.443316 3 N s 99 -4.081888 4 C py
39 -3.427813 2 O s 159 -3.234801 6 N s
155 -3.185153 6 N s 11 3.080015 1 C px
Vector 98 Occ=0.000000D+00 E= 1.031240D+00
MO Center= -3.7D-02, 2.1D-01, 1.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.346869 1 C dyz 71 -1.186771 3 N pz
158 -1.114136 6 N pz 115 0.814580 4 C dyz
100 0.649893 4 C pz 156 0.581042 6 N px
187 0.572419 7 N pz 13 0.557027 1 C pz
223 0.475239 9 H pz 191 -0.456681 7 N pz
Vector 99 Occ=0.000000D+00 E= 1.064022D+00
MO Center= 2.1D-02, 1.4D-01, 2.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.529695 2 O s 101 -5.299395 4 C s
126 -4.626034 5 O s 97 -4.576114 4 C s
99 4.537903 4 C py 39 -4.329735 2 O s
16 3.453924 1 C py 155 3.178007 6 N s
93 3.144351 4 C s 14 3.055238 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071731D+00
MO Center= -9.4D-02, 4.9D-01, -4.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.985606 5 O s 99 -5.787432 4 C py
43 5.425580 2 O s 188 -3.253863 7 N s
126 3.209002 5 O s 128 -3.012648 5 O py
160 2.732402 6 N px 68 -2.663078 3 N s
12 2.533559 1 C py 226 -2.421603 10 H s
Vector 101 Occ=0.000000D+00 E= 1.092599D+00
MO Center= -4.6D-01, -5.7D-03, 8.9D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.283532 7 N s 188 3.539432 7 N s
159 -3.021728 6 N s 11 -2.657724 1 C px
101 2.310524 4 C s 156 2.240425 6 N px
97 2.098815 4 C s 68 -1.944043 3 N s
43 -1.831523 2 O s 185 -1.831211 7 N px
Vector 102 Occ=0.000000D+00 E= 1.099136D+00
MO Center= -6.1D-01, -5.5D-01, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.832806 7 N s 184 7.890942 7 N s
159 -7.274490 6 N s 101 7.211386 4 C s
43 -5.336547 2 O s 11 -5.273500 1 C px
14 -5.260379 1 C s 16 -4.835234 1 C py
68 -4.610620 3 N s 97 4.527524 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113214D+00
MO Center= -5.1D-01, -5.1D-01, 8.4D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.941816 7 N s 10 -6.905413 1 C s
101 -5.511182 4 C s 14 4.563684 1 C s
97 4.536206 4 C s 69 4.484984 3 N px
16 4.000913 1 C py 188 -3.276302 7 N s
103 2.834582 4 C py 185 -2.725564 7 N px
Vector 104 Occ=0.000000D+00 E= 1.152021D+00
MO Center= -7.5D-01, -1.3D+00, 7.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.859890 2 O pz 71 1.370857 3 N pz
17 1.212730 1 C pz 46 -1.160812 2 O pz
115 0.961522 4 C dyz 100 -0.795649 4 C pz
26 0.786133 1 C dxz 184 0.641229 7 N s
38 -0.633641 2 O pz 133 0.578293 5 O pz
Vector 105 Occ=0.000000D+00 E= 1.181909D+00
MO Center= -4.8D-01, 7.2D-01, -9.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.258618 2 O s 184 -6.496299 7 N s
11 4.679486 1 C px 126 4.223066 5 O s
130 -3.663378 5 O s 12 3.278003 1 C py
155 2.229746 6 N s 14 2.212774 1 C s
72 2.197892 3 N s 226 -2.060202 10 H s
Vector 106 Occ=0.000000D+00 E= 1.201184D+00
MO Center= -3.6D-01, -1.4D-01, -5.6D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.341662 4 C s 68 -12.972423 3 N s
155 -8.874728 6 N s 184 8.241058 7 N s
11 -6.570840 1 C px 99 -5.671474 4 C py
72 -5.559922 3 N s 69 -4.968619 3 N px
156 4.361426 6 N px 12 3.348132 1 C py
Vector 107 Occ=0.000000D+00 E= 1.218436D+00
MO Center= -1.5D-01, 1.3D+00, 4.9D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.172918 1 C s 157 -1.970845 6 N py
68 -1.947501 3 N s 97 1.862524 4 C s
184 -1.867019 7 N s 129 1.473564 5 O pz
12 1.421007 1 C py 6 -1.381417 1 C s
74 1.286563 3 N py 29 -1.203505 1 C dzz
Vector 108 Occ=0.000000D+00 E= 1.224044D+00
MO Center= -1.0D-01, 8.0D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.201784 1 C s 68 -3.146252 3 N s
157 -2.287952 6 N py 188 -2.236337 7 N s
97 2.056050 4 C s 6 -2.032664 1 C s
29 -1.993677 1 C dzz 12 1.951471 1 C py
74 1.909333 3 N py 14 1.865739 1 C s
Vector 109 Occ=0.000000D+00 E= 1.249041D+00
MO Center= 1.3D-01, 1.2D+00, -3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.901145 7 N s 157 -2.523413 6 N py
101 2.442896 4 C s 14 -2.387704 1 C s
184 -2.281337 7 N s 126 -2.215518 5 O s
68 2.020246 3 N s 97 2.025171 4 C s
99 1.776899 4 C py 39 1.661803 2 O s
Vector 110 Occ=0.000000D+00 E= 1.257408D+00
MO Center= 1.2D-02, 8.4D-01, -6.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.458230 4 C s 101 2.740592 4 C s
10 2.395956 1 C s 72 -2.351913 3 N s
157 -2.291668 6 N py 126 -2.216920 5 O s
188 2.204067 7 N s 127 -1.713063 5 O px
39 1.665988 2 O s 14 -1.584074 1 C s
Vector 111 Occ=0.000000D+00 E= 1.307419D+00
MO Center= -5.5D-01, -9.5D-02, -2.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.817250 2 O s 126 -9.587404 5 O s
159 -9.029829 6 N s 12 8.076315 1 C py
97 7.887708 4 C s 188 7.468062 7 N s
184 -6.996796 7 N s 11 6.010915 1 C px
10 -5.965008 1 C s 155 5.463158 6 N s
Vector 112 Occ=0.000000D+00 E= 1.331857D+00
MO Center= -5.4D-02, -9.2D-02, 6.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -12.603181 4 C s 10 12.496293 1 C s
12 8.934245 1 C py 159 8.631562 6 N s
188 -7.728218 7 N s 39 6.679767 2 O s
68 -6.340718 3 N s 70 5.004668 3 N py
72 -4.603581 3 N s 157 4.457421 6 N py
Vector 113 Occ=0.000000D+00 E= 1.367054D+00
MO Center= 9.2D-02, 3.8D-02, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.251701 7 N s 157 3.810676 6 N py
12 -3.147239 1 C py 98 -2.987884 4 C px
70 -2.878066 3 N py 99 -2.441692 4 C py
97 2.345749 4 C s 43 -2.298216 2 O s
10 2.181702 1 C s 126 2.184560 5 O s
Vector 114 Occ=0.000000D+00 E= 1.373614D+00
MO Center= 2.5D-01, 3.1D-02, 8.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.111828 7 N s 157 5.971367 6 N py
98 -4.471609 4 C px 10 4.348494 1 C s
12 -4.105065 1 C py 159 3.521061 6 N s
126 3.483976 5 O s 99 -3.329427 4 C py
70 -3.143173 3 N py 186 2.947071 7 N py
Vector 115 Occ=0.000000D+00 E= 1.416877D+00
MO Center= -2.3D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.115047 1 C s 39 6.861055 2 O s
97 5.964017 4 C s 6 -4.755636 1 C s
184 -4.207778 7 N s 11 4.182026 1 C px
101 3.843753 4 C s 27 -3.783857 1 C dyy
24 -3.327260 1 C dxx 29 -3.005155 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.436359D+00
MO Center= -2.9D-01, -1.5D-01, -4.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.522473 4 C s 184 -2.187140 7 N s
155 1.865876 6 N s 86 1.744481 3 N dyz
39 1.547092 2 O s 26 -1.334093 1 C dxz
101 1.244173 4 C s 216 1.246483 9 H s
68 1.093378 3 N s 99 1.088518 4 C py
Vector 117 Occ=0.000000D+00 E= 1.438033D+00
MO Center= 2.3D-01, 6.4D-01, -1.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 12.052320 4 C py 10 10.868991 1 C s
126 -10.143967 5 O s 97 7.375418 4 C s
155 6.480008 6 N s 68 6.361288 3 N s
130 -6.343052 5 O s 69 4.787354 3 N px
184 -3.951063 7 N s 43 -3.761844 2 O s
Vector 118 Occ=0.000000D+00 E= 1.447492D+00
MO Center= -8.3D-01, 3.6D-01, -8.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.388706 1 C s 216 -6.344113 9 H s
73 -4.577061 3 N px 226 4.224521 10 H s
72 3.803873 3 N s 68 3.244483 3 N s
160 -3.129701 6 N px 98 2.998666 4 C px
159 -2.805736 6 N s 221 -2.621669 9 H px
Vector 119 Occ=0.000000D+00 E= 1.509091D+00
MO Center= -2.4D-01, 3.5D-01, -2.1D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.111044 5 O s 184 8.440882 7 N s
155 -7.804277 6 N s 99 -7.642685 4 C py
159 -6.130551 6 N s 157 3.319421 6 N py
12 -3.254674 1 C py 98 3.091611 4 C px
11 -2.804141 1 C px 128 -2.693715 5 O py
Vector 120 Occ=0.000000D+00 E= 1.528127D+00
MO Center= 3.0D-02, -1.5D-01, 6.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.216477 4 C s 156 -4.664111 6 N px
101 4.112591 4 C s 10 4.017711 1 C s
93 -3.871739 4 C s 98 -3.738349 4 C px
72 -3.541163 3 N s 111 -3.128573 4 C dxx
114 -3.131222 4 C dyy 130 -3.062775 5 O s
Vector 121 Occ=0.000000D+00 E= 1.561460D+00
MO Center= -1.3D-01, 5.4D-01, 2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.241416 6 N s 126 6.749813 5 O s
101 6.131986 4 C s 70 6.059097 3 N py
188 5.158657 7 N s 97 5.079907 4 C s
93 -4.896048 4 C s 11 -4.753182 1 C px
39 -4.330569 2 O s 111 -4.050431 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.570594D+00
MO Center= -3.8D-01, 3.2D-01, -5.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.703831 6 N s 126 3.498136 5 O s
70 2.885732 3 N py 188 2.836155 7 N s
97 2.697129 4 C s 101 2.503923 4 C s
99 -2.320237 4 C py 14 -2.301804 1 C s
98 2.118998 4 C px 10 -2.042207 1 C s
Vector 123 Occ=0.000000D+00 E= 1.580286D+00
MO Center= -9.7D-02, -3.4D-01, 8.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 17.046798 4 C s 68 -11.352219 3 N s
10 9.902271 1 C s 99 -9.619441 4 C py
72 -9.089817 3 N s 69 -7.312688 3 N px
155 -6.863360 6 N s 156 5.929740 6 N px
126 4.901160 5 O s 14 4.780373 1 C s
Vector 124 Occ=0.000000D+00 E= 1.587091D+00
MO Center= 9.3D-02, -2.3D-01, 7.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.177283 4 C s 10 6.020519 1 C s
68 -5.565692 3 N s 72 -4.502540 3 N s
99 -3.748773 4 C py 69 -3.411368 3 N px
14 2.595095 1 C s 73 -1.956393 3 N px
24 -1.868364 1 C dxx 156 1.856485 6 N px
Vector 125 Occ=0.000000D+00 E= 1.598858D+00
MO Center= 2.5D-01, 3.9D-01, -9.4D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.136713 4 C s 99 -8.722006 4 C py
126 7.912601 5 O s 155 -7.399877 6 N s
156 7.410441 6 N px 188 6.836563 7 N s
159 -6.776547 6 N s 10 -5.782562 1 C s
225 -5.376775 10 H s 160 5.215631 6 N px
Vector 126 Occ=0.000000D+00 E= 1.647336D+00
MO Center= 7.8D-02, -2.0D-02, 5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.911944 3 N s 155 -6.431520 6 N s
184 -5.661472 7 N s 69 4.875191 3 N px
156 4.156554 6 N px 11 4.037358 1 C px
126 -3.362959 5 O s 101 -3.327204 4 C s
215 2.912051 9 H s 10 -2.867385 1 C s
Vector 127 Occ=0.000000D+00 E= 1.716716D+00
MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.584968 7 N dyz 173 1.490946 6 N dyz
171 1.378308 6 N dxz 187 1.273925 7 N pz
158 -1.028315 6 N pz 155 1.022559 6 N s
200 -0.855356 7 N dxz 99 0.796133 4 C py
97 -0.652491 4 C s 13 -0.646211 1 C pz
Vector 128 Occ=0.000000D+00 E= 1.747712D+00
MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.439373 3 N s 12 -6.538410 1 C py
69 5.715848 3 N px 10 -4.359950 1 C s
39 -4.225970 2 O s 184 4.013373 7 N s
72 3.710127 3 N s 156 -3.486871 6 N px
155 3.228390 6 N s 97 -3.115896 4 C s
Vector 129 Occ=0.000000D+00 E= 1.828049D+00
MO Center= 1.4D-01, 2.7D-01, 3.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.439543 3 N s 97 -8.031456 4 C s
10 -5.106351 1 C s 159 4.597821 6 N s
70 -3.316568 3 N py 98 -3.050397 4 C px
155 3.025000 6 N s 184 2.870971 7 N s
188 -2.684684 7 N s 69 2.595998 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849537D+00
MO Center= -5.0D-01, -2.4D-01, -1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.266887 4 C s 55 1.210546 2 O dxz
113 -1.206594 4 C dxz 142 1.072229 5 O dxz
68 -0.882802 3 N s 155 -0.872995 6 N s
57 -0.753199 2 O dyz 26 -0.726020 1 C dxz
71 -0.697113 3 N pz 173 0.607887 6 N dyz
Vector 131 Occ=0.000000D+00 E= 1.885303D+00
MO Center= -2.7D-02, 4.9D-02, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.897047 7 N s 10 -9.817446 1 C s
68 6.889699 3 N s 14 -5.931199 1 C s
69 5.309105 3 N px 101 4.879202 4 C s
11 -4.811004 1 C px 12 -4.081669 1 C py
97 -4.029740 4 C s 72 3.995686 3 N s
Vector 132 Occ=0.000000D+00 E= 1.942060D+00
MO Center= 4.0D-01, -5.5D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.444698 7 N s 155 -9.337543 6 N s
186 6.367111 7 N py 157 5.550178 6 N py
10 -5.384313 1 C s 99 -4.396321 4 C py
97 4.024239 4 C s 180 -3.781113 7 N s
188 -3.726746 7 N s 12 -3.664477 1 C py
Vector 133 Occ=0.000000D+00 E= 1.960614D+00
MO Center= -1.0D-01, 1.4D-01, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.231334 3 N s 155 5.453921 6 N s
87 -2.805511 3 N dzz 12 -2.649489 1 C py
72 -2.599566 3 N s 97 -2.489046 4 C s
215 -2.240671 9 H s 64 -2.196304 3 N s
184 2.068935 7 N s 24 -2.018260 1 C dxx
Vector 134 Occ=0.000000D+00 E= 2.012596D+00
MO Center= 2.3D-01, -6.5D-02, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.996093 7 N s 155 10.083641 6 N s
11 5.599263 1 C px 185 4.755092 7 N px
68 3.950028 3 N s 98 -3.084906 4 C px
156 -3.035367 6 N px 97 -2.410780 4 C s
188 -2.391328 7 N s 10 2.254848 1 C s
Vector 135 Occ=0.000000D+00 E= 2.021653D+00
MO Center= -1.6D-01, -9.8D-02, 4.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.646093 7 N s 155 -1.894963 6 N s
113 1.721010 4 C dxz 26 -1.507801 1 C dxz
86 1.450280 3 N dyz 173 -1.131701 6 N dyz
28 1.115243 1 C dyz 55 1.092413 2 O dxz
202 -1.089370 7 N dyz 142 -0.931285 5 O dxz
Vector 136 Occ=0.000000D+00 E= 2.043190D+00
MO Center= 3.1D-01, 1.0D-01, 7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.560997 6 N s 159 -13.453644 6 N s
188 7.878361 7 N s 68 -6.744687 3 N s
101 5.425578 4 C s 72 5.184189 3 N s
14 -4.194941 1 C s 160 4.091293 6 N px
225 -4.037325 10 H s 73 3.817370 3 N px
Vector 137 Occ=0.000000D+00 E= 2.048552D+00
MO Center= -4.7D-01, -9.5D-01, 4.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.063201 6 N s 159 -4.911928 6 N s
188 3.037111 7 N s 68 -2.658522 3 N s
28 2.142450 1 C dyz 160 1.884337 6 N px
101 1.809403 4 C s 57 1.663454 2 O dyz
72 1.562690 3 N s 161 1.533086 6 N py
Vector 138 Occ=0.000000D+00 E= 2.115760D+00
MO Center= 1.4D-01, -4.2D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.919989 3 N s 10 -4.798625 1 C s
99 3.782350 4 C py 157 -3.303002 6 N py
186 -3.025205 7 N py 155 2.936923 6 N s
159 -2.934391 6 N s 201 -2.702791 7 N dyy
184 2.598951 7 N s 185 -2.555924 7 N px
Vector 139 Occ=0.000000D+00 E= 2.142307D+00
MO Center= 8.8D-03, 1.2D-01, 2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.852670 9 H s 72 5.986076 3 N s
39 -5.293767 2 O s 159 5.140953 6 N s
188 -4.892478 7 N s 225 4.823465 10 H s
114 4.734068 4 C dyy 184 4.099633 7 N s
126 -4.007754 5 O s 82 -3.810319 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.175210D+00
MO Center= -2.4D-01, -5.3D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.848285 2 O s 184 5.120219 7 N s
205 -4.607170 8 H s 114 4.251426 4 C dyy
68 3.503567 3 N s 40 3.301369 2 O px
225 3.312411 10 H s 27 -3.101253 1 C dyy
25 -2.901907 1 C dxy 10 -2.653775 1 C s
Vector 141 Occ=0.000000D+00 E= 2.209226D+00
MO Center= 2.2D-01, -7.7D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.036930 7 N s 188 -8.240019 7 N s
155 -6.465683 6 N s 159 4.284129 6 N s
25 3.942342 1 C dxy 68 -3.912541 3 N s
180 -3.717094 7 N s 14 3.546543 1 C s
203 -3.061443 7 N dzz 198 -2.956696 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.226761D+00
MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.774587 4 C dyz 144 2.058447 5 O dyz
129 -1.338980 5 O pz 184 -0.966878 7 N s
171 -0.941159 6 N dxz 26 0.725370 1 C dxz
158 0.690787 6 N pz 28 0.658406 1 C dyz
114 0.660346 4 C dyy 155 0.646838 6 N s
Vector 143 Occ=0.000000D+00 E= 2.245403D+00
MO Center= 3.6D-01, -1.6D-01, 9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.736301 7 N s 184 -5.170138 7 N s
14 -3.130605 1 C s 215 3.115398 9 H s
130 -2.716260 5 O s 12 -2.587645 1 C py
43 -2.561146 2 O s 225 2.495091 10 H s
159 -2.381248 6 N s 99 2.346899 4 C py
Vector 144 Occ=0.000000D+00 E= 2.389929D+00
MO Center= 1.5D-01, 4.8D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.548685 6 N s 155 -5.459713 6 N s
188 -5.385829 7 N s 39 -4.882659 2 O s
225 -4.338228 10 H s 169 3.913203 6 N dxx
72 -3.872450 3 N s 112 3.884660 4 C dxy
10 3.572482 1 C s 151 3.523530 6 N s
Vector 145 Occ=0.000000D+00 E= 2.401471D+00
MO Center= -4.7D-01, -1.0D+00, 6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.289565 8 H s 215 -4.636674 9 H s
155 -3.634822 6 N s 68 -3.333721 3 N s
69 -3.303032 3 N px 82 3.272993 3 N dxx
39 -3.175201 2 O s 159 3.107224 6 N s
70 2.634958 3 N py 41 2.608198 2 O py
Vector 146 Occ=0.000000D+00 E= 2.548979D+00
MO Center= -2.4D-01, -9.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.669675 2 O s 225 -4.110668 10 H s
12 3.941310 1 C py 41 3.329431 2 O py
156 2.854252 6 N px 157 2.675604 6 N py
11 2.503012 1 C px 6 -2.456651 1 C s
27 -2.387798 1 C dyy 40 2.391117 2 O px
Vector 147 Occ=0.000000D+00 E= 2.597456D+00
MO Center= -4.2D-01, -1.2D+00, 9.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.103443 2 O s 25 -4.165210 1 C dxy
12 3.075729 1 C py 14 2.185698 1 C s
184 2.180141 7 N s 205 -2.186633 8 H s
41 2.045088 2 O py 24 -1.976703 1 C dxx
68 -1.779410 3 N s 6 -1.693498 1 C s
Vector 148 Occ=0.000000D+00 E= 2.669109D+00
MO Center= 4.6D-02, 1.2D+00, -7.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.080170 4 C dxy 159 -3.767617 6 N s
188 3.004572 7 N s 25 2.942962 1 C dxy
126 2.680561 5 O s 14 -2.323713 1 C s
101 2.278472 4 C s 155 2.220402 6 N s
39 -2.155826 2 O s 172 -1.885297 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.715031D+00
MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.037841 5 O s 99 -7.400455 4 C py
128 -6.221045 5 O py 39 -6.077354 2 O s
184 5.067423 7 N s 93 -4.639433 4 C s
12 -4.571423 1 C py 155 -4.456340 6 N s
114 -4.127831 4 C dyy 97 -3.427842 4 C s
Vector 150 Occ=0.000000D+00 E= 2.808250D+00
MO Center= -6.4D-01, -1.8D+00, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.604957 4 C s 68 -4.482974 3 N s
14 -4.402876 1 C s 16 -4.229182 1 C py
39 3.492134 2 O s 43 -3.446537 2 O s
10 2.934526 1 C s 188 2.925411 7 N s
72 2.423364 3 N s 159 -2.406963 6 N s
Vector 151 Occ=0.000000D+00 E= 2.884019D+00
MO Center= -2.4D-01, -5.2D-01, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.658495 1 C pz 5 -1.174051 1 C pz
96 0.810754 4 C pz 92 -0.580078 4 C pz
68 0.574143 3 N s 13 -0.567075 1 C pz
97 -0.534101 4 C s 84 -0.523270 3 N dxz
160 -0.508424 6 N px 75 0.495318 3 N pz
Vector 152 Occ=0.000000D+00 E= 2.909102D+00
MO Center= -1.9D-01, 7.1D-01, -6.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.680618 4 C pz 92 -1.143424 4 C pz
9 -0.847524 1 C pz 100 -0.755598 4 C pz
144 0.608786 5 O dyz 5 0.576165 1 C pz
115 0.485233 4 C dyz 129 -0.412589 5 O pz
13 0.408986 1 C pz 57 0.397711 2 O dyz
Vector 153 Occ=0.000000D+00 E= 3.089462D+00
MO Center= 2.3D-02, 5.2D-01, -7.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.327583 7 N s 69 5.112067 3 N px
215 5.008240 9 H s 225 -4.785629 10 H s
156 4.114027 6 N px 159 -4.066823 6 N s
188 2.661812 7 N s 11 -2.558773 1 C px
72 2.404486 3 N s 14 -2.228917 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197573D+00
MO Center= -5.7D-01, 6.1D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.454382 5 O s 39 5.294061 2 O s
43 -3.228950 2 O s 99 -2.216467 4 C py
143 -2.196440 5 O dyy 140 -2.062631 5 O dxx
145 -2.049165 5 O dzz 130 -1.857735 5 O s
184 -1.838285 7 N s 155 -1.742284 6 N s
Vector 155 Occ=0.000000D+00 E= 3.232178D+00
MO Center= -6.3D-01, -1.9D-01, -3.7D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.421126 5 O s 39 -7.169854 2 O s
12 -3.221641 1 C py 184 2.908939 7 N s
99 -2.644064 4 C py 159 2.303734 6 N s
188 -2.100564 7 N s 155 -2.071970 6 N s
53 2.016630 2 O dxx 56 1.877724 2 O dyy
Vector 156 Occ=0.000000D+00 E= 3.249146D+00
MO Center= -1.8D-01, -3.3D-01, 4.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.813906 5 O s 20 1.553770 1 C dxz
39 -1.531385 2 O s 26 -0.992377 1 C dxz
99 -0.994186 4 C py 155 -0.809457 6 N s
184 0.798905 7 N s 107 -0.695357 4 C dxz
109 -0.642518 4 C dyz 68 -0.546914 3 N s
Vector 157 Occ=0.000000D+00 E= 3.272889D+00
MO Center= -2.5D-01, 5.6D-02, 4.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.720689 2 O s 184 -2.457758 7 N s
126 -2.364943 5 O s 99 2.088335 4 C py
155 1.980194 6 N s 72 1.781711 3 N s
69 1.720957 3 N px 114 -1.453610 4 C dyy
22 -1.339797 1 C dyz 68 1.318868 3 N s
Vector 158 Occ=0.000000D+00 E= 3.293827D+00
MO Center= -1.3D-01, 5.8D-01, -4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.135019 7 N s 99 -4.607425 4 C py
126 4.260956 5 O s 72 -4.130355 3 N s
155 -4.039224 6 N s 39 -3.813493 2 O s
69 -3.643491 3 N px 68 -3.591775 3 N s
156 3.105468 6 N px 114 3.031866 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.325455D+00
MO Center= -2.0D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.264933 7 N s 99 -1.669024 4 C py
155 -1.580919 6 N s 126 1.485214 5 O s
107 1.355932 4 C dxz 72 -1.205360 3 N s
68 -1.194000 3 N s 113 -1.182646 4 C dxz
157 1.170349 6 N py 39 -1.146247 2 O s
Vector 160 Occ=0.000000D+00 E= 3.400992D+00
MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.369849 4 C s 68 -3.927107 3 N s
155 -3.409700 6 N s 99 -3.316945 4 C py
184 3.143962 7 N s 10 -2.393814 1 C s
11 -2.072375 1 C px 130 1.570468 5 O s
159 -1.507925 6 N s 95 1.486565 4 C py
Vector 161 Occ=0.000000D+00 E= 3.440812D+00
MO Center= -1.6D-01, 5.0D-01, -3.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.525556 4 C dyz 115 -1.269877 4 C dyz
28 -1.026056 1 C dyz 22 1.003253 1 C dyz
26 -0.786744 1 C dxz 10 -0.744035 1 C s
184 0.616234 7 N s 20 0.604995 1 C dxz
97 -0.560496 4 C s 126 0.438758 5 O s
Vector 162 Occ=0.000000D+00 E= 3.449174D+00
MO Center= -1.2D-01, -9.7D-02, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.424903 7 N s 10 4.083776 1 C s
126 -3.596059 5 O s 155 3.034155 6 N s
159 -2.045579 6 N s 11 1.929548 1 C px
39 1.904984 2 O s 99 1.747855 4 C py
12 1.668752 1 C py 101 1.648273 4 C s
Vector 163 Occ=0.000000D+00 E= 3.465452D+00
MO Center= -2.7D-01, 2.0D-01, -2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.581438 6 N s 97 3.297900 4 C s
156 2.534298 6 N px 10 2.208305 1 C s
225 -1.727686 10 H s 112 -1.708649 4 C dxy
98 1.672823 4 C px 39 1.606094 2 O s
25 -1.468876 1 C dxy 72 -1.440117 3 N s
Vector 164 Occ=0.000000D+00 E= 3.531457D+00
MO Center= -2.2D-01, 5.0D-01, -4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.811694 3 N s 97 -2.714302 4 C s
112 -2.442050 4 C dxy 69 2.355675 3 N px
94 2.191546 4 C px 98 2.050482 4 C px
99 2.003909 4 C py 70 1.719452 3 N py
27 -1.562859 1 C dyy 39 1.361808 2 O s
Vector 165 Occ=0.000000D+00 E= 3.572654D+00
MO Center= 3.2D-03, 1.4D-01, 1.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.096273 3 N s 155 3.807983 6 N s
69 3.419067 3 N px 10 -3.106587 1 C s
68 2.935233 3 N s 215 2.884546 9 H s
126 -2.668648 5 O s 99 2.407335 4 C py
112 -2.249917 4 C dxy 184 -1.938443 7 N s
Vector 166 Occ=0.000000D+00 E= 3.620462D+00
MO Center= -1.7D-01, -3.2D-01, 4.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.259539 1 C s 97 -3.400317 4 C s
70 2.957366 3 N py 99 2.240622 4 C py
215 2.083464 9 H s 69 1.724124 3 N px
184 1.727436 7 N s 7 -1.570352 1 C px
72 1.450418 3 N s 29 -1.394812 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.662582D+00
MO Center= 2.1D-01, 8.9D-02, 6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.220641 2 O s 184 -3.734831 7 N s
159 3.172917 6 N s 188 -2.798136 7 N s
25 -2.673109 1 C dxy 10 2.658718 1 C s
126 -2.632337 5 O s 155 2.614705 6 N s
12 2.506920 1 C py 185 1.785820 7 N px
Vector 168 Occ=0.000000D+00 E= 3.678499D+00
MO Center= -5.5D-02, -7.1D-02, 1.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.014571 7 N s 10 4.860856 1 C s
159 4.157176 6 N s 39 3.857181 2 O s
188 -3.725878 7 N s 126 -3.556841 5 O s
155 3.117325 6 N s 12 2.971378 1 C py
25 -2.525211 1 C dxy 185 2.172813 7 N px
Vector 169 Occ=0.000000D+00 E= 3.704303D+00
MO Center= -2.2D-01, -3.2D-02, -3.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.409937 2 O s 10 -2.947579 1 C s
8 2.065262 1 C py 25 -1.926901 1 C dxy
97 -1.869811 4 C s 126 1.798971 5 O s
68 -1.630295 3 N s 215 1.609896 9 H s
95 -1.488908 4 C py 73 1.400411 3 N px
Vector 170 Occ=0.000000D+00 E= 3.756308D+00
MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.210385 8 H pz 213 -0.710188 8 H pz
26 0.616911 1 C dxz 17 -0.317150 1 C pz
46 0.312702 2 O pz 191 0.310181 7 N pz
57 0.303396 2 O dyz 28 -0.287936 1 C dyz
20 -0.267929 1 C dxz 55 -0.261351 2 O dxz
Vector 171 Occ=0.000000D+00 E= 3.784914D+00
MO Center= -4.7D-01, 3.7D-01, -6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 -0.829027 4 C dyz 68 -0.821346 3 N s
220 -0.814762 9 H pz 10 0.792753 1 C s
67 -0.651861 3 N pz 69 -0.645698 3 N px
184 -0.642812 7 N s 12 0.611516 1 C py
154 -0.599639 6 N pz 39 0.593189 2 O s
Vector 172 Occ=0.000000D+00 E= 3.835246D+00
MO Center= -1.0D-01, -2.4D-02, 1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.202783 3 N s 97 -5.549379 4 C s
99 5.331135 4 C py 155 4.802742 6 N s
69 4.644345 3 N px 126 -4.553827 5 O s
10 -4.192729 1 C s 72 3.777830 3 N s
156 -2.903214 6 N px 12 -2.540409 1 C py
Vector 173 Occ=0.000000D+00 E= 3.930983D+00
MO Center= 3.2D-01, 3.7D-01, 2.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.645690 7 N s 97 3.027112 4 C s
39 -2.715289 2 O s 10 -2.103557 1 C s
12 -2.110032 1 C py 188 2.026817 7 N s
111 -1.892555 4 C dxx 226 -1.755309 10 H s
93 -1.710654 4 C s 112 -1.673037 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.955323D+00
MO Center= 1.0D+00, -4.0D-02, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.479447 4 C s 183 -1.081535 7 N pz
184 1.044142 7 N s 99 -1.033112 4 C py
155 -0.919254 6 N s 156 0.858911 6 N px
179 0.859999 7 N pz 126 0.821565 5 O s
157 0.770000 6 N py 225 -0.699750 10 H s
Vector 175 Occ=0.000000D+00 E= 4.036132D+00
MO Center= -3.6D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.711937 3 N s 184 -3.139584 7 N s
155 2.982642 6 N s 99 2.316113 4 C py
12 -2.073787 1 C py 11 2.057155 1 C px
70 -1.965814 3 N py 69 1.845366 3 N px
188 -1.822011 7 N s 97 -1.637955 4 C s
Vector 176 Occ=0.000000D+00 E= 4.051810D+00
MO Center= -9.3D-01, 9.2D-02, -8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.345544 3 N pz 67 1.244411 3 N pz
63 -0.974829 3 N pz 220 -0.675856 9 H pz
183 0.581092 7 N pz 223 0.508761 9 H pz
13 0.468229 1 C pz 187 -0.457550 7 N pz
179 -0.444734 7 N pz 115 -0.390246 4 C dyz
Vector 177 Occ=0.000000D+00 E= 4.064961D+00
MO Center= 7.2D-02, -1.4D-01, 4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.779238 1 C dxy 39 -1.977289 2 O s
226 -1.763691 10 H s 216 1.660071 9 H s
73 1.386175 3 N px 156 1.328083 6 N px
160 1.289695 6 N px 10 1.208702 1 C s
14 1.103872 1 C s 184 1.010068 7 N s
Vector 178 Occ=0.000000D+00 E= 4.101506D+00
MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.180586 3 N s 158 -1.186017 6 N pz
154 1.124373 6 N pz 155 1.020156 6 N s
183 -0.873347 7 N pz 150 -0.863848 6 N pz
97 -0.825328 4 C s 156 -0.818776 6 N px
12 -0.786138 1 C py 99 0.787770 4 C py
Vector 179 Occ=0.000000D+00 E= 4.123968D+00
MO Center= 3.3D-01, 1.5D-01, 4.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.293140 7 N s 157 2.934555 6 N py
39 -2.499775 2 O s 98 -2.232092 4 C px
12 -2.104037 1 C py 70 -1.768117 3 N py
25 1.675402 1 C dxy 186 1.560063 7 N py
82 -1.241854 3 N dxx 188 1.206640 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174136D+00
MO Center= -4.7D-01, -1.0D+00, 6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.773324 4 C py 68 3.739500 3 N s
184 -3.613544 7 N s 159 3.320154 6 N s
155 3.252589 6 N s 126 -3.093053 5 O s
97 -2.870168 4 C s 188 -2.651805 7 N s
72 1.968194 3 N s 11 1.918697 1 C px
Vector 181 Occ=0.000000D+00 E= 4.218714D+00
MO Center= 4.7D-01, 1.6D-01, 7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.963285 6 N s 68 3.386644 3 N s
184 2.254350 7 N s 93 -2.078303 4 C s
69 2.042596 3 N px 156 -2.024364 6 N px
114 -1.967684 4 C dyy 111 -1.946445 4 C dxx
101 1.858212 4 C s 159 -1.772972 6 N s
Vector 182 Occ=0.000000D+00 E= 4.319533D+00
MO Center= -9.0D-02, -4.7D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.964132 3 N s 97 -3.386591 4 C s
69 2.767912 3 N px 70 -2.669126 3 N py
11 2.554375 1 C px 39 2.373593 2 O s
155 2.258241 6 N s 10 -2.182982 1 C s
72 2.027786 3 N s 98 -1.948176 4 C px
Vector 183 Occ=0.000000D+00 E= 4.329506D+00
MO Center= -3.4D-01, 2.5D-01, -3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.941839 4 C s 68 -4.288612 3 N s
69 -3.244389 3 N px 114 3.218500 4 C dyy
156 3.216292 6 N px 99 -2.842521 4 C py
155 -2.842789 6 N s 184 -2.156047 7 N s
11 1.803295 1 C px 39 1.561005 2 O s
Vector 184 Occ=0.000000D+00 E= 4.867353D+00
MO Center= 5.0D-02, 8.8D-03, 4.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.346717 3 N dyz 167 0.938302 6 N dyz
86 -0.907712 3 N dyz 196 0.816947 7 N dyz
173 -0.786537 6 N dyz 202 -0.710069 7 N dyz
194 0.670340 7 N dxz 200 -0.440570 7 N dxz
13 -0.229806 1 C pz 184 0.217118 7 N s
Vector 185 Occ=0.000000D+00 E= 4.900711D+00
MO Center= 1.0D+00, 9.6D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.189687 6 N dxz 194 1.048261 7 N dxz
167 -0.960967 6 N dyz 171 -0.869270 6 N dxz
200 -0.714102 7 N dxz 173 0.638846 6 N dyz
196 0.558335 7 N dyz 26 -0.463851 1 C dxz
184 -0.399758 7 N s 187 0.358774 7 N pz
Vector 186 Occ=0.000000D+00 E= 4.914054D+00
MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.777026 7 N s 6 -3.240604 1 C s
24 -2.631025 1 C dxx 27 -2.123859 1 C dyy
185 -2.047714 7 N px 181 -1.953456 7 N px
68 -1.772794 3 N s 7 -1.740802 1 C px
198 1.713461 7 N dxx 11 -1.531463 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950129D+00
MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.619130 7 N dyz 202 -1.224211 7 N dyz
194 -0.794126 7 N dxz 80 -0.616479 3 N dyz
200 0.580209 7 N dxz 28 0.552895 1 C dyz
86 0.548285 3 N dyz 187 -0.462172 7 N pz
158 0.450502 6 N pz 78 -0.377721 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.981451D+00
MO Center= -8.3D-03, 5.6D-02, 2.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.495759 1 C s 97 -3.302788 4 C s
155 2.657266 6 N s 184 -2.578435 7 N s
93 1.678821 4 C s 66 -1.436044 3 N py
95 -1.352481 4 C py 39 -1.284846 2 O s
83 -1.249993 3 N dxy 186 -1.227501 7 N py
Vector 189 Occ=0.000000D+00 E= 4.993463D+00
MO Center= 3.7D-01, 3.5D-01, 5.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.348384 6 N dyz 173 -1.097371 6 N dyz
80 -1.045720 3 N dyz 86 0.902504 3 N dyz
10 0.803275 1 C s 165 0.685863 6 N dxz
26 -0.636796 1 C dxz 171 -0.583747 6 N dxz
115 0.573295 4 C dyz 194 0.499173 7 N dxz
Vector 190 Occ=0.000000D+00 E= 5.022651D+00
MO Center= -8.4D-01, -2.6D-02, -6.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.641012 3 N dxz 84 -1.484063 3 N dxz
28 0.649465 1 C dyz 115 -0.566574 4 C dyz
80 -0.533269 3 N dyz 38 -0.508994 2 O pz
86 0.487762 3 N dyz 42 0.471201 2 O pz
34 0.422181 2 O pz 129 0.368660 5 O pz
Vector 191 Occ=0.000000D+00 E= 5.071856D+00
MO Center= 6.5D-01, 1.2D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.358430 6 N dxz 171 -1.289771 6 N dxz
194 -1.093472 7 N dxz 200 1.086321 7 N dxz
26 0.743046 1 C dxz 80 0.572368 3 N dyz
86 -0.528936 3 N dyz 78 0.505303 3 N dxz
84 -0.400489 3 N dxz 113 -0.380060 4 C dxz
Vector 192 Occ=0.000000D+00 E= 5.091296D+00
MO Center= 1.7D-01, 3.5D-01, 2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.271461 3 N s 184 3.936581 7 N s
97 -2.641805 4 C s 10 -2.465995 1 C s
188 -2.448214 7 N s 157 2.300478 6 N py
159 2.238832 6 N s 186 1.906900 7 N py
126 1.548197 5 O s 155 -1.408760 6 N s
Vector 193 Occ=0.000000D+00 E= 5.110069D+00
MO Center= -8.7D-01, -1.7D+00, 8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.409591 2 O pz 34 -1.143128 2 O pz
42 -0.896017 2 O pz 78 0.767986 3 N dxz
84 -0.766977 3 N dxz 46 0.440335 2 O pz
17 -0.413566 1 C pz 13 0.301386 1 C pz
28 0.284489 1 C dyz 71 -0.260789 3 N pz
Vector 194 Occ=0.000000D+00 E= 5.119530D+00
MO Center= -5.5D-02, 4.8D-01, -2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.848660 1 C s 184 -2.733355 7 N s
155 -2.105757 6 N s 215 1.629534 9 H s
25 1.232356 1 C dxy 65 1.220566 3 N px
82 -1.038815 3 N dxx 97 0.979381 4 C s
185 0.967510 7 N px 98 0.859219 4 C px
Vector 195 Occ=0.000000D+00 E= 5.154428D+00
MO Center= 6.6D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.580954 3 N s 170 2.182209 6 N dxy
155 -2.055515 6 N s 157 -2.010485 6 N py
126 -1.781107 5 O s 101 -1.727424 4 C s
14 1.671887 1 C s 98 1.581526 4 C px
39 1.509891 2 O s 93 1.363780 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206073D+00
MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.490416 5 O pz 121 -1.205444 5 O pz
129 -0.887004 5 O pz 133 0.512601 5 O pz
104 -0.480661 4 C pz 171 0.464367 6 N dxz
165 -0.374176 6 N dxz 84 -0.368033 3 N dxz
78 0.305348 3 N dxz 115 -0.301175 4 C dyz
Vector 197 Occ=0.000000D+00 E= 5.228155D+00
MO Center= 1.7D-01, 2.7D-02, 5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.647171 7 N s 68 2.279828 3 N s
126 1.974959 5 O s 12 -1.938091 1 C py
170 -1.910830 6 N dxy 185 -1.821407 7 N px
83 -1.534851 3 N dxy 199 -1.508564 7 N dxy
6 -1.433387 1 C s 11 -1.389676 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277588D+00
MO Center= 7.0D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.884710 6 N s 184 -5.827520 7 N s
186 -2.408540 7 N py 39 1.958176 2 O s
12 1.934886 1 C py 159 -1.778628 6 N s
11 1.722790 1 C px 199 1.600944 7 N dxy
193 -1.324479 7 N dxy 97 -1.220934 4 C s
Vector 199 Occ=0.000000D+00 E= 5.301236D+00
MO Center= -4.5D-01, -4.2D-02, -1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.662137 6 N s 188 3.469145 7 N s
101 3.349476 4 C s 155 3.146894 6 N s
68 3.050424 3 N s 83 2.998830 3 N dxy
14 -2.886527 1 C s 99 2.252571 4 C py
93 -1.972587 4 C s 186 -1.716785 7 N py
Vector 200 Occ=0.000000D+00 E= 5.329779D+00
MO Center= 5.5D-01, 2.1D-01, 9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.238694 6 N s 184 -2.118420 7 N s
99 1.851387 4 C py 126 -1.418593 5 O s
156 -1.246354 6 N px 159 1.034256 6 N s
130 -1.001804 5 O s 98 -0.980610 4 C px
112 0.971864 4 C dxy 170 -0.970707 6 N dxy
Vector 201 Occ=0.000000D+00 E= 5.396437D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.133314 1 C s 188 -2.120414 7 N s
159 1.644588 6 N s 216 -1.351849 9 H s
14 1.312775 1 C s 73 -1.282656 3 N px
160 -1.153193 6 N px 6 -1.122124 1 C s
24 -1.126467 1 C dxx 11 1.099941 1 C px
Vector 202 Occ=0.000000D+00 E= 5.595688D+00
MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.552418 7 N s 155 -3.780031 6 N s
159 2.991045 6 N s 25 2.668731 1 C dxy
188 -2.673343 7 N s 180 -1.907103 7 N s
97 -1.775421 4 C s 101 -1.716583 4 C s
225 1.680785 10 H s 203 -1.468202 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.761514D+00
MO Center= -5.2D-02, 2.0D-01, 7.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.617155 7 N s 159 -2.419475 6 N s
72 2.276286 3 N s 215 2.247267 9 H s
112 -2.223512 4 C dxy 65 1.730814 3 N px
225 -1.624672 10 H s 152 1.612056 6 N px
68 -1.406960 3 N s 156 1.375905 6 N px
Vector 204 Occ=0.000000D+00 E= 5.792654D+00
MO Center= 2.4D-01, 1.1D-01, 5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.183928 4 C s 114 -1.644516 4 C dyy
99 -1.472750 4 C py 126 1.436144 5 O s
12 1.370031 1 C py 156 1.336996 6 N px
82 1.245179 3 N dxx 215 -1.201042 9 H s
226 -1.174901 10 H s 160 1.131283 6 N px
Vector 205 Occ=0.000000D+00 E= 5.802559D+00
MO Center= -2.5D-01, -7.1D-01, 7.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.467885 7 N s 112 2.347388 4 C dxy
68 -1.887563 3 N s 159 1.748577 6 N s
69 -1.690414 3 N px 10 1.633326 1 C s
72 -1.545621 3 N s 83 -1.494846 3 N dxy
25 1.476555 1 C dxy 12 1.454763 1 C py
Vector 206 Occ=0.000000D+00 E= 5.964637D+00
MO Center= -2.1D-01, -6.1D-01, 6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.472146 6 N s 27 -2.179479 1 C dyy
68 1.978575 3 N s 7 1.593138 1 C px
184 -1.491213 7 N s 112 1.436201 4 C dxy
11 1.428310 1 C px 114 -1.411952 4 C dyy
69 1.284405 3 N px 72 1.284382 3 N s
Vector 207 Occ=0.000000D+00 E= 6.019640D+00
MO Center= -3.2D-02, 3.2D-01, 7.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.735644 3 N s 215 -3.662769 9 H s
225 3.177530 10 H s 155 -2.715120 6 N s
82 2.202600 3 N dxx 159 1.984460 6 N s
170 -1.939623 6 N dxy 72 -1.915299 3 N s
69 -1.708865 3 N px 156 -1.706081 6 N px
Vector 208 Occ=0.000000D+00 E= 6.284746D+00
MO Center= -5.9D-01, -1.4D+00, 9.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.546278 1 C dxy 37 -2.000803 2 O py
8 -1.572540 1 C py 27 1.439784 1 C dyy
54 -1.363170 2 O dxy 7 -1.244835 1 C px
93 1.245063 4 C s 155 -1.246754 6 N s
101 -1.169928 4 C s 33 1.132562 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614577D+00
MO Center= -2.9D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.525034 4 C dyy 95 2.865845 4 C py
124 2.378331 5 O py 93 2.077250 4 C s
25 -1.782516 1 C dxy 143 -1.698853 5 O dyy
155 -1.696134 6 N s 126 -1.630735 5 O s
112 -1.515509 4 C dxy 128 1.480335 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841997D+00
MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.705023 5 O dxz 142 -0.887243 5 O dxz
49 0.641482 2 O dxz 113 0.429896 4 C dxz
51 -0.395626 2 O dyz 138 0.394308 5 O dyz
55 -0.379581 2 O dxz 57 0.238081 2 O dyz
134 -0.225401 5 O dxx 144 -0.206133 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863612D+00
MO Center= -8.3D-01, -1.4D+00, 6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.636451 2 O dxz 55 -0.991345 2 O dxz
136 -0.741399 5 O dxz 51 -0.616145 2 O dyz
142 0.397262 5 O dxz 57 0.387348 2 O dyz
26 0.356197 1 C dxz 28 -0.286854 1 C dyz
52 0.270547 2 O dzz 113 -0.248991 4 C dxz
Vector 212 Occ=0.000000D+00 E= 6.911011D+00
MO Center= -3.3D-01, 2.3D+00, -2.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.421164 4 C dyy 126 -0.992391 5 O s
134 -0.932780 5 O dxx 95 0.880054 4 C py
139 0.873341 5 O dzz 112 -0.862379 4 C dxy
93 0.677517 4 C s 99 0.667253 4 C py
159 0.663708 6 N s 124 0.656536 5 O py
Vector 213 Occ=0.000000D+00 E= 6.929761D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.800247 2 O dyz 57 -1.214994 2 O dyz
49 0.777473 2 O dxz 28 -0.632077 1 C dyz
55 -0.512688 2 O dxz 26 -0.440786 1 C dxz
42 -0.342655 2 O pz 84 0.279881 3 N dxz
138 -0.191908 5 O dyz 136 0.188565 5 O dxz
Vector 214 Occ=0.000000D+00 E= 7.086687D+00
MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.909851 5 O dyz 144 -1.419708 5 O dyz
115 -1.000074 4 C dyz 129 0.529333 5 O pz
136 -0.327762 5 O dxz 135 -0.297239 5 O dxy
171 0.270141 6 N dxz 142 0.245336 5 O dxz
84 -0.243126 3 N dxz 139 -0.241677 5 O dzz
Vector 215 Occ=0.000000D+00 E= 7.182725D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.548993 2 O s 40 1.901324 2 O px
27 -1.663062 1 C dyy 205 -1.603483 8 H s
184 1.478633 7 N s 47 -1.076674 2 O dxx
25 1.035859 1 C dxy 6 -1.015448 1 C s
159 -1.004196 6 N s 58 -0.953845 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.295170D+00
MO Center= -6.9D-01, -4.4D-01, -1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.155429 2 O s 126 3.106157 5 O s
41 1.484381 2 O py 128 -1.446929 5 O py
159 -1.453218 6 N s 24 -1.376218 1 C dxx
111 -1.280069 4 C dxx 114 -1.268652 4 C dyy
6 -1.162090 1 C s 25 -1.123352 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.309390D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.674315 4 C dxy 135 -1.820110 5 O dxy
141 1.735317 5 O dxy 127 -1.009488 5 O px
184 -0.991779 7 N s 159 0.741887 6 N s
151 0.677136 6 N s 39 -0.659444 2 O s
111 -0.595063 4 C dxx 64 -0.588693 3 N s
Vector 218 Occ=0.000000D+00 E= 7.362028D+00
MO Center= -6.0D-01, 2.4D-01, -7.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.956892 5 O s 39 5.451438 2 O s
99 2.745570 4 C py 114 2.669282 4 C dyy
12 2.560163 1 C py 128 2.541883 5 O py
184 -1.731562 7 N s 93 1.500732 4 C s
24 -1.472003 1 C dxx 111 1.350715 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.445847D+00
MO Center= -8.9D-01, -1.8D+00, 8.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.175027 7 N s 126 2.908972 5 O s
159 -2.726545 6 N s 101 2.587676 4 C s
41 -2.479044 2 O py 54 -2.279436 2 O dxy
11 -2.249651 1 C px 14 -2.227662 1 C s
184 2.096558 7 N s 48 1.978307 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782963D+00
MO Center= -2.8D-01, -7.7D-01, 6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.242924 1 C s 6 5.557877 1 C s
97 3.568383 4 C s 18 -3.076272 1 C dxx
23 -3.077421 1 C dzz 21 -3.041893 1 C dyy
24 -2.962168 1 C dxx 27 -2.926307 1 C dyy
29 -2.895166 1 C dzz 93 1.789235 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874730D+00
MO Center= -1.3D-01, 1.1D+00, -8.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.038920 4 C s 93 5.445546 4 C s
159 -3.594992 6 N s 114 -3.203734 4 C dyy
188 3.114002 7 N s 108 -3.053935 4 C dyy
110 -3.015009 4 C dzz 105 -2.984326 4 C dxx
116 -2.843377 4 C dzz 111 -2.789396 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273238D+01
MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.232024 7 N s 155 -5.937186 6 N s
188 -5.064545 7 N s 180 4.957050 7 N s
159 4.483787 6 N s 151 -3.793500 6 N s
14 2.718157 1 C s 197 -2.523276 7 N dzz
192 -2.509435 7 N dxx 195 -2.451086 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281808D+01
MO Center= -9.9D-01, 1.7D-01, -1.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.741419 3 N s 64 6.418057 3 N s
81 -3.281096 3 N dzz 79 -3.235653 3 N dyy
76 -3.207981 3 N dxx 82 -3.057390 3 N dxx
85 -2.970732 3 N dyy 87 -2.829890 3 N dzz
72 -1.999333 3 N s 60 -1.887062 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288483D+01
MO Center= 1.0D+00, 4.4D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.386176 6 N s 151 5.245157 6 N s
180 4.577166 7 N s 184 3.906892 7 N s
166 -2.567500 6 N dyy 168 -2.524211 6 N dzz
163 -2.482582 6 N dxx 172 -2.201763 6 N dyy
169 -2.132721 6 N dxx 195 -2.119149 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767301D+01
MO Center= -8.6D-01, -1.6D+00, 6.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.184941 2 O s 39 6.167187 2 O s
47 -3.118869 2 O dxx 50 -3.111108 2 O dyy
52 -3.126133 2 O dzz 122 2.784753 5 O s
56 -2.644489 2 O dyy 58 -2.623690 2 O dzz
43 -2.603238 2 O s 53 -2.612916 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777646D+01
MO Center= -4.1D-01, 1.9D+00, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.991963 5 O s 122 6.947087 5 O s
39 -3.206349 2 O s 137 -3.132413 5 O dyy
134 -3.111214 5 O dxx 139 -3.118001 5 O dzz
99 -3.047032 4 C py 140 -2.780732 5 O dxx
145 -2.766871 5 O dzz 155 -2.717433 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579778D+01
MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.445242 4 C s 93 5.110666 4 C s
89 -4.524947 4 C s 159 -4.022295 6 N s
111 -3.374725 4 C dxx 116 -3.364396 4 C dzz
114 -3.269886 4 C dyy 188 3.245948 7 N s
110 -2.851857 4 C dzz 105 -2.758087 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588093D+01
MO Center= -2.9D-01, -8.9D-01, 7.9D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.872262 1 C s 6 5.277032 1 C s
2 -4.536541 1 C s 97 3.436269 4 C s
29 -3.339250 1 C dzz 27 -3.239052 1 C dyy
24 -3.170563 1 C dxx 23 -2.862804 1 C dzz
18 -2.742839 1 C dxx 21 -2.729482 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.025113D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.949364 7 N s 180 4.263366 7 N s
188 -3.758336 7 N s 176 -3.550620 7 N s
68 3.311294 3 N s 155 3.102555 6 N s
151 2.561417 6 N s 201 -2.210179 7 N dyy
203 -2.149936 7 N dzz 175 2.113391 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118509D+01
MO Center= 7.3D-01, 4.5D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.218840 6 N s 184 -6.930969 7 N s
188 5.249640 7 N s 159 -4.838789 6 N s
68 4.078751 3 N s 147 -3.193932 6 N s
151 3.106372 6 N s 180 -2.752840 7 N s
176 2.661361 7 N s 14 -2.594619 1 C s
Vector 231 Occ=0.000000D+00 E= 5.137145D+01
MO Center= -3.9D-01, 2.9D-01, -3.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.024387 3 N s 155 -4.579581 6 N s
159 4.107575 6 N s 64 4.078026 3 N s
60 -3.811774 3 N s 72 -2.894127 3 N s
82 -2.893286 3 N dxx 85 -2.706515 3 N dyy
151 -2.610104 6 N s 87 -2.526406 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707444D+01
MO Center= -5.8D-01, 6.1D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.735281 5 O s 122 3.972939 5 O s
39 3.633475 2 O s 35 3.362492 2 O s
118 -3.369318 5 O s 31 -2.740249 2 O s
117 2.108497 5 O s 43 -1.980696 2 O s
140 -1.985949 5 O dxx 145 -1.982534 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741831D+01
MO Center= -7.0D-01, -3.3D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.886632 5 O s 39 5.854406 2 O s
35 3.972285 2 O s 31 -3.396813 2 O s
184 -3.079698 7 N s 122 -3.055807 5 O s
118 2.753276 5 O s 99 2.730133 4 C py
155 2.579241 6 N s 30 2.114611 2 O s
center of mass
--------------
x = -0.19976012 y = 0.11203029 z = 0.02438494
moments of inertia (a.u.)
------------------
795.329503522771 -71.618467032945 -23.928460906340
-71.618467032945 249.630907070826 65.865447952617
-23.928460906340 65.865447952617 1026.220986889920
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.045150 5.158924 5.158924 -10.362999
1 0 1 0 -1.299765 -2.758897 -2.758897 4.218028
1 0 0 1 0.094803 -0.647318 -0.647318 1.389439
2 2 0 0 -25.474454 -80.902890 -80.902890 136.331327
2 1 1 0 2.272007 -18.245021 -18.245021 38.762050
2 1 0 1 0.238040 -6.365266 -6.365266 12.968573
2 0 2 0 -33.170543 -221.561212 -221.561212 409.951881
2 0 1 1 0.470243 17.216433 17.216433 -33.962623
2 0 0 2 -30.172070 -17.576286 -17.576286 4.980502
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561640 -1.839407 0.161956 0.000373 0.000086 -0.000124
2 O -1.754436 -4.056711 0.218334 0.000030 -0.000239 0.000083
3 N -1.901416 0.327354 -0.201839 0.000496 -0.000122 0.000065
4 C -0.188782 2.352482 -0.185303 0.000711 -0.000282 0.000213
5 O -0.630870 4.571101 -0.468866 -0.000065 0.000304 -0.000103
6 N 2.046889 1.133350 0.234652 -0.000692 -0.000331 0.000090
7 N 1.819341 -1.470508 0.426206 -0.000151 0.000346 -0.000052
8 H -0.509051 -5.355812 0.497257 -0.000196 0.000227 -0.000046
9 H -3.776381 0.493052 -0.457114 -0.000752 -0.000082 -0.000060
10 H 3.753714 1.955841 0.280500 0.000246 0.000093 -0.000064
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.35 |
----------------------------------------
| WALL | 0.01 | 14.37 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 25 -392.70915428 -8.0D-06 0.00074 0.00017 0.00423 0.01581 2541.1
ok
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value Gradient
----------- -------- ----- ----- ----- ----- ----- ---------- ----------
1 Stretch 1 2 1.33268 0.00008
2 Stretch 1 3 1.36177 -0.00017
3 Stretch 1 7 1.28264 -0.00019
4 Stretch 2 8 0.96369 -0.00029
5 Stretch 3 4 1.40352 0.00016
6 Stretch 3 9 1.00517 0.00074
7 Stretch 4 5 1.20649 0.00032
8 Stretch 4 6 1.36574 -0.00034
9 Stretch 6 7 1.38686 -0.00023
10 Stretch 6 10 1.00291 0.00026
11 Bend 1 2 8 107.91456 -0.00003
12 Bend 1 3 4 107.80844 -0.00015
13 Bend 1 3 9 127.32636 -0.00001
14 Bend 1 7 6 103.21075 0.00011
15 Bend 2 1 3 119.86136 -0.00005
16 Bend 2 1 7 126.64216 0.00007
17 Bend 3 1 7 113.49635 -0.00002
18 Bend 3 4 5 128.09926 0.00001
19 Bend 3 4 6 101.51905 -0.00005
20 Bend 4 3 9 124.86288 0.00016
21 Bend 4 6 7 113.95399 0.00011
22 Bend 4 6 10 125.38547 -0.00006
23 Bend 5 4 6 130.38159 0.00004
24 Bend 7 6 10 120.50439 -0.00006
25 Torsion 1 3 4 5 179.27789 -0.00002
26 Torsion 1 3 4 6 -0.83008 -0.00001
27 Torsion 1 7 6 4 -0.95360 -0.00001
28 Torsion 1 7 6 10 -176.65029 0.00002
29 Torsion 2 1 3 4 -179.80345 -0.00002
30 Torsion 2 1 3 9 -0.33943 -0.00002
31 Torsion 2 1 7 6 -179.51767 0.00002
32 Torsion 3 1 2 8 -179.79309 0.00001
33 Torsion 3 1 7 6 0.35273 -0.00000
34 Torsion 3 4 6 7 1.10997 0.00001
35 Torsion 3 4 6 10 176.56170 -0.00002
36 Torsion 4 3 1 7 0.31645 0.00001
37 Torsion 5 4 3 9 -0.20267 -0.00002
38 Torsion 5 4 6 7 -179.00157 0.00002
39 Torsion 5 4 6 10 -3.54984 -0.00001
40 Torsion 6 4 3 9 179.68936 -0.00001
41 Torsion 7 1 2 8 0.06987 -0.00001
42 Torsion 7 1 3 9 179.78047 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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2542.4
Time prior to 1st pass: 2542.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7091549875 -6.96D+02 2.08D-05 8.62D-06 2549.5
d= 0,ls=0.0,diis 2 -392.7091559112 -9.24D-07 4.91D-06 1.83D-06 2556.5
Total DFT energy = -392.709155911151
One electron energy = -1134.688015203952
Coulomb energy = 489.009649672080
Exchange-Corr. energy = -49.824762283947
Nuclear repulsion energy = 302.793971904668
Numeric. integr. density = 51.999986630450
Total iterative time = 14.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970449D+01
MO Center= -9.3D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025285 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960198D+01
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553996 5 O s 118 0.464456 5 O s
126 0.029991 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482400D+01
MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560330 6 N s 147 0.458879 6 N s
155 0.039788 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481953D+01
MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458888 3 N s
68 0.038252 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479236D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458862 7 N s
184 0.041109 7 N s 188 -0.029093 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069530D+01
MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453216 1 C s
10 0.070010 1 C s 6 0.028084 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069094D+01
MO Center= -1.0D-01, 1.2D+00, -9.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566502 4 C s 89 0.453284 4 C s
97 0.068588 4 C s 93 0.026716 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260601D+00
MO Center= -4.7D-01, -1.4D+00, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404219 2 O s 39 0.250082 2 O s
6 0.212048 1 C s 64 0.154108 3 N s
180 0.143103 7 N s 31 -0.138001 2 O s
151 0.129497 6 N s 10 0.099511 1 C s
93 0.091189 4 C s 2 -0.088604 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209622D+00
MO Center= -1.2D-01, 1.4D-01, 3.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.274506 2 O s 151 -0.231381 6 N s
122 -0.222999 5 O s 93 -0.209064 4 C s
39 0.198515 2 O s 126 -0.172507 5 O s
64 -0.164884 3 N s 180 -0.131044 7 N s
97 -0.096305 4 C s 31 -0.093750 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147438D+00
MO Center= -3.0D-02, 1.2D+00, -8.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397268 5 O s 126 0.264054 5 O s
180 -0.198301 7 N s 151 -0.163355 6 N s
118 -0.136814 5 O s 35 0.125014 2 O s
93 0.116028 4 C s 95 0.113619 4 C py
91 0.096399 4 C py 6 -0.089091 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047832D+00
MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419603 3 N s 151 -0.234796 6 N s
68 0.183949 3 N s 180 -0.172731 7 N s
60 -0.144128 3 N s 155 -0.124489 6 N s
184 -0.098450 7 N s 59 -0.092854 3 N s
147 0.082801 6 N s 6 0.075135 1 C s
Vector 12 Occ=2.000000D+00 E=-9.402386D-01
MO Center= 5.3D-01, 3.6D-03, 9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301668 6 N s 180 -0.297841 7 N s
6 -0.216366 1 C s 122 -0.139972 5 O s
155 0.139282 6 N s 93 0.135401 4 C s
184 -0.119396 7 N s 35 0.112408 2 O s
147 -0.101306 6 N s 176 0.100452 7 N s
Vector 13 Occ=2.000000D+00 E=-7.758147D-01
MO Center= -1.9D-01, -3.7D-01, 4.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.214300 4 C s 37 -0.177625 2 O py
66 0.153378 3 N py 152 -0.141592 6 N px
6 -0.134911 1 C s 7 0.129740 1 C px
33 -0.119624 2 O py 225 -0.117892 10 H s
41 -0.116771 2 O py 151 -0.114717 6 N s
Vector 14 Occ=2.000000D+00 E=-7.560416D-01
MO Center= -3.0D-01, -1.8D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.239147 1 C s 180 -0.168181 7 N s
65 0.154900 3 N px 93 0.149583 4 C s
215 -0.144528 9 H s 37 0.143694 2 O py
64 -0.139161 3 N s 152 -0.128041 6 N px
68 -0.115291 3 N s 153 0.114222 6 N py
Vector 15 Occ=2.000000D+00 E=-6.630959D-01
MO Center= -2.9D-01, -4.2D-01, 3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197666 1 C py 66 -0.155983 3 N py
93 -0.149647 4 C s 182 0.147816 7 N py
153 -0.143831 6 N py 4 0.128119 1 C py
65 0.128262 3 N px 37 -0.127321 2 O py
126 0.124247 5 O s 215 -0.121032 9 H s
Vector 16 Occ=2.000000D+00 E=-6.349532D-01
MO Center= -1.2D-01, -6.5D-01, 7.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.215342 2 O py 153 -0.162086 6 N py
66 0.147239 3 N py 33 0.144756 2 O py
41 0.143772 2 O py 205 -0.133732 8 H s
8 -0.125887 1 C py 93 0.114708 4 C s
94 -0.113069 4 C px 149 -0.106285 6 N py
Vector 17 Occ=2.000000D+00 E=-5.982203D-01
MO Center= 4.7D-03, 3.8D-01, -9.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.216039 6 N px 65 0.201039 3 N px
94 -0.159193 4 C px 225 0.153774 10 H s
148 0.144623 6 N px 215 -0.141032 9 H s
61 0.133247 3 N px 156 0.115741 6 N px
90 -0.106656 4 C px 224 0.106262 10 H s
Vector 18 Occ=2.000000D+00 E=-5.948604D-01
MO Center= -9.1D-02, -6.5D-02, 3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.165398 1 C pz 67 0.159608 3 N pz
38 0.140676 2 O pz 154 0.137019 6 N pz
71 0.126583 3 N pz 183 0.125552 7 N pz
42 0.120962 2 O pz 96 0.113517 4 C pz
94 -0.111769 4 C px 152 0.106900 6 N px
Vector 19 Occ=2.000000D+00 E=-5.334035D-01
MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265378 5 O s 124 0.251349 5 O py
36 0.223422 2 O px 122 0.206092 5 O s
120 0.177998 5 O py 40 0.173672 2 O px
95 -0.174261 4 C py 128 0.159840 5 O py
32 0.152357 2 O px 93 -0.146346 4 C s
Vector 20 Occ=2.000000D+00 E=-5.118996D-01
MO Center= -4.2D-01, -4.6D-01, 2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.286116 2 O pz 42 0.252039 2 O pz
34 0.191023 2 O pz 96 -0.174236 4 C pz
125 -0.156217 5 O pz 154 -0.135138 6 N pz
129 -0.131582 5 O pz 9 0.121144 1 C pz
158 -0.114815 6 N pz 92 -0.109651 4 C pz
Vector 21 Occ=2.000000D+00 E=-5.111242D-01
MO Center= -4.4D-01, -2.7D-01, -9.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.254376 2 O px 39 -0.199275 2 O s
40 0.197566 2 O px 124 -0.188045 5 O py
32 0.173529 2 O px 126 -0.152620 5 O s
120 -0.133550 5 O py 122 -0.131526 5 O s
7 -0.127649 1 C px 35 -0.127698 2 O s
Vector 22 Occ=2.000000D+00 E=-4.295588D-01
MO Center= 2.0D-01, 4.1D-01, 1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.225368 5 O pz 183 -0.217490 7 N pz
129 0.191261 5 O pz 154 -0.183295 6 N pz
187 -0.178741 7 N pz 38 0.159053 2 O pz
158 -0.154225 6 N pz 121 0.150913 5 O pz
42 0.146121 2 O pz 179 -0.140562 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.259580D-01
MO Center= 8.0D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253609 7 N s 181 0.253017 7 N px
185 0.214364 7 N px 184 0.212562 7 N s
177 0.177760 7 N px 182 -0.173071 7 N py
186 -0.152443 7 N py 6 -0.140910 1 C s
123 0.138027 5 O px 151 -0.129339 6 N s
Vector 24 Occ=2.000000D+00 E=-3.942959D-01
MO Center= -5.3D-01, 9.6D-02, -3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323188 3 N pz 71 0.295650 3 N pz
63 0.207578 3 N pz 38 -0.174721 2 O pz
154 -0.175039 6 N pz 42 -0.163891 2 O pz
158 -0.160187 6 N pz 125 -0.133451 5 O pz
34 -0.116860 2 O pz 129 -0.115215 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.570149D-01
MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.364663 5 O px 127 0.331593 5 O px
119 0.247535 5 O px 184 -0.146516 7 N s
112 0.144039 4 C dxy 159 -0.144560 6 N s
66 0.127874 3 N py 182 0.107861 7 N py
153 -0.093780 6 N py 152 0.089622 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906804D-01
MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245043 6 N pz 154 0.236306 6 N pz
183 -0.228757 7 N pz 187 -0.225076 7 N pz
125 -0.215285 5 O pz 129 -0.199758 5 O pz
9 -0.164300 1 C pz 13 -0.155794 1 C pz
150 0.154289 6 N pz 179 -0.150648 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.156571D-02
MO Center= -6.8D-01, -2.3D+00, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.842103 4 C s 207 -1.717899 8 H s
188 1.540063 7 N s 16 -1.477250 1 C py
14 -1.425434 1 C s 72 1.226073 3 N s
217 -0.968875 9 H s 103 -0.608555 4 C py
73 -0.455955 3 N px 227 -0.445197 10 H s
Vector 28 Occ=0.000000D+00 E= 6.614143D-03
MO Center= 3.0D-01, -3.9D-01, 5.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.596120 8 H s 227 -1.495799 10 H s
217 -1.311768 9 H s 16 1.076729 1 C py
188 1.008130 7 N s 160 0.710742 6 N px
161 0.531759 6 N py 226 -0.528277 10 H s
73 -0.470925 3 N px 130 0.458786 5 O s
Vector 29 Occ=0.000000D+00 E= 1.166853D-02
MO Center= 1.7D-01, 4.4D-01, -3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.200912 9 H s 227 -2.174829 10 H s
188 1.984066 7 N s 14 -1.606437 1 C s
160 1.574740 6 N px 73 1.557559 3 N px
101 1.520081 4 C s 159 -1.501692 6 N s
16 -0.956156 1 C py 216 0.783198 9 H s
Vector 30 Occ=0.000000D+00 E= 4.194920D-02
MO Center= -3.0D-01, -3.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.599548 1 C pz 104 0.974649 4 C pz
75 -0.740812 3 N pz 191 -0.442914 7 N pz
160 0.337888 6 N px 16 0.317226 1 C py
162 -0.237188 6 N pz 46 -0.232319 2 O pz
133 -0.219493 5 O pz 97 0.207546 4 C s
Vector 31 Occ=0.000000D+00 E= 5.160276D-02
MO Center= -8.0D-02, -4.0D-02, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.387046 1 C s 101 5.031875 4 C s
72 -3.450914 3 N s 188 -3.168388 7 N s
97 1.914292 4 C s 10 1.874160 1 C s
217 -1.657987 9 H s 227 -1.583558 10 H s
73 -1.468323 3 N px 159 -1.467161 6 N s
Vector 32 Occ=0.000000D+00 E= 5.991979D-02
MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.716004 4 C py 101 3.690308 4 C s
16 -3.021930 1 C py 159 -2.668239 6 N s
72 -2.384868 3 N s 15 -2.285349 1 C px
130 2.158942 5 O s 43 -2.089663 2 O s
207 -1.942208 8 H s 10 1.472099 1 C s
Vector 33 Occ=0.000000D+00 E= 6.226836D-02
MO Center= 3.9D-01, -3.7D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.967295 7 N s 15 -4.346444 1 C px
159 -2.846508 6 N s 72 -2.239905 3 N s
16 2.064602 1 C py 101 1.830532 4 C s
102 1.733252 4 C px 217 -1.640396 9 H s
130 -1.548877 5 O s 207 1.283164 8 H s
Vector 34 Occ=0.000000D+00 E= 7.019290D-02
MO Center= 2.0D-01, -4.1D-01, 9.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.673538 1 C pz 191 -0.562314 7 N pz
187 -0.375211 7 N pz 104 0.366022 4 C pz
162 0.344491 6 N pz 9 0.328755 1 C pz
100 -0.268984 4 C pz 75 -0.259318 3 N pz
183 -0.243455 7 N pz 5 0.211982 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.417765D-02
MO Center= -3.7D-01, 3.6D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.071220 1 C pz 104 -1.751800 4 C pz
191 -0.768176 7 N pz 100 0.465182 4 C pz
160 -0.436252 6 N px 162 0.435682 6 N pz
46 -0.386913 2 O pz 75 -0.361508 3 N pz
133 0.293176 5 O pz 226 0.258820 10 H s
Vector 36 Occ=0.000000D+00 E= 9.179431D-02
MO Center= -2.7D-01, 9.6D-01, -8.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.837780 4 C pz 17 -0.925012 1 C pz
162 -0.738975 6 N pz 133 -0.657389 5 O pz
100 0.604858 4 C pz 75 -0.531000 3 N pz
191 0.497939 7 N pz 13 0.323490 1 C pz
96 0.289220 4 C pz 71 -0.239414 3 N pz
Vector 37 Occ=0.000000D+00 E= 9.637202D-02
MO Center= 2.4D-02, -7.9D-01, 9.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.197473 7 N s 72 6.657815 3 N s
14 5.211079 1 C s 159 4.650358 6 N s
16 -4.492491 1 C py 101 -3.760593 4 C s
207 -3.726195 8 H s 103 3.485260 4 C py
43 -3.049864 2 O s 102 2.913360 4 C px
Vector 38 Occ=0.000000D+00 E= 1.088685D-01
MO Center= -1.4D-01, 9.5D-01, -6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.511618 6 N s 14 8.347398 1 C s
101 -7.775462 4 C s 102 -6.488800 4 C px
72 -3.414772 3 N s 227 3.121404 10 H s
103 3.050356 4 C py 217 -3.022942 9 H s
188 -2.677055 7 N s 15 -2.374922 1 C px
Vector 39 Occ=0.000000D+00 E= 1.178079D-01
MO Center= 7.9D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.165189 4 C s 14 -17.340258 1 C s
188 11.920194 7 N s 16 -10.589883 1 C py
159 -8.514120 6 N s 103 -7.779533 4 C py
207 -3.205562 8 H s 74 -2.797304 3 N py
190 2.720173 7 N py 161 2.616678 6 N py
Vector 40 Occ=0.000000D+00 E= 1.366126D-01
MO Center= -1.6D-02, 1.6D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.586380 6 N s 188 -2.512701 7 N s
73 -2.295946 3 N px 14 2.275492 1 C s
16 2.265743 1 C py 101 -2.104442 4 C s
72 -1.751287 3 N s 160 -1.487432 6 N px
161 -1.425850 6 N py 217 -1.429413 9 H s
Vector 41 Occ=0.000000D+00 E= 1.381056D-01
MO Center= -2.4D+00, 1.7D-01, -4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.220570 6 N s 14 8.969836 1 C s
16 7.034088 1 C py 101 -7.011973 4 C s
73 -6.104268 3 N px 188 -5.690649 7 N s
217 -4.842810 9 H s 72 -4.810749 3 N s
103 3.218480 4 C py 160 -3.102763 6 N px
Vector 42 Occ=0.000000D+00 E= 1.439510D-01
MO Center= 1.1D+00, 5.0D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.256836 1 C s 188 7.230463 7 N s
159 -6.488786 6 N s 161 5.165567 6 N py
101 -4.298959 4 C s 190 3.687301 7 N py
160 3.596245 6 N px 227 -2.515554 10 H s
72 2.349002 3 N s 74 1.856924 3 N py
Vector 43 Occ=0.000000D+00 E= 1.527570D-01
MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.229611 7 N s 159 -6.917382 6 N s
160 -4.404868 6 N px 190 4.257269 7 N py
227 3.413203 10 H s 73 -3.344340 3 N px
101 -2.969989 4 C s 161 2.597810 6 N py
16 -1.969031 1 C py 97 -1.915689 4 C s
Vector 44 Occ=0.000000D+00 E= 1.726417D-01
MO Center= -3.9D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.927332 4 C s 16 -12.269852 1 C py
14 -9.666982 1 C s 159 -6.688777 6 N s
10 5.268185 1 C s 103 -5.148861 4 C py
188 4.731309 7 N s 207 -4.051009 8 H s
190 3.708915 7 N py 160 -2.480097 6 N px
Vector 45 Occ=0.000000D+00 E= 1.853823D-01
MO Center= 3.8D-01, -5.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.713709 4 C s 97 -3.331485 4 C s
15 -2.634574 1 C px 188 -2.480645 7 N s
189 2.409432 7 N px 103 -2.352727 4 C py
160 -2.144416 6 N px 72 -1.994449 3 N s
190 -2.002511 7 N py 43 -1.980349 2 O s
Vector 46 Occ=0.000000D+00 E= 2.001972D-01
MO Center= 9.0D-02, 4.0D-02, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.362130 4 C s 159 -6.307107 6 N s
72 -6.106848 3 N s 16 -5.384923 1 C py
14 -4.441779 1 C s 97 4.281595 4 C s
103 -3.982207 4 C py 188 1.965559 7 N s
73 -1.759282 3 N px 162 1.574895 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.009417D-01
MO Center= -1.7D-01, 3.4D-01, 9.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.408636 4 C s 16 -4.613052 1 C py
72 -4.521964 3 N s 159 -4.361007 6 N s
14 -4.091309 1 C s 103 -2.946912 4 C py
97 2.833196 4 C s 104 1.752637 4 C pz
75 -1.693346 3 N pz 162 -1.592288 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.078682D-01
MO Center= 6.5D-01, -8.0D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.856330 7 N pz 162 -2.143818 6 N pz
17 -1.168750 1 C pz 75 0.862428 3 N pz
46 -0.685552 2 O pz 159 0.659009 6 N s
187 -0.588163 7 N pz 189 -0.426191 7 N px
104 0.397746 4 C pz 188 -0.341391 7 N s
Vector 49 Occ=0.000000D+00 E= 2.179337D-01
MO Center= 1.4D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.861697 1 C s 72 -8.800069 3 N s
16 6.044082 1 C py 188 -4.144975 7 N s
10 4.090869 1 C s 97 3.782001 4 C s
101 -3.493685 4 C s 206 2.987644 8 H s
159 -2.751048 6 N s 184 1.870462 7 N s
Vector 50 Occ=0.000000D+00 E= 2.294275D-01
MO Center= -5.0D-01, 1.0D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.215853 1 C s 16 5.379499 1 C py
74 5.388856 3 N py 15 -3.841119 1 C px
102 3.578744 4 C px 101 -3.200429 4 C s
190 -3.054270 7 N py 160 2.802523 6 N px
159 -2.435013 6 N s 161 -2.302584 6 N py
Vector 51 Occ=0.000000D+00 E= 2.425331D-01
MO Center= -1.8D-01, -4.3D-01, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.526119 6 N s 101 -11.622116 4 C s
14 8.847382 1 C s 72 -8.176462 3 N s
16 7.338320 1 C py 190 -6.268407 7 N py
188 -4.861837 7 N s 74 4.271661 3 N py
15 -3.855447 1 C px 43 -3.592703 2 O s
Vector 52 Occ=0.000000D+00 E= 2.481903D-01
MO Center= -1.2D-01, -9.4D-01, -1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.526037 1 C s 16 8.031866 1 C py
101 -7.897337 4 C s 161 6.245880 6 N py
188 6.051320 7 N s 10 5.784150 1 C s
72 -5.647696 3 N s 159 -4.299303 6 N s
73 -2.984274 3 N px 97 2.770506 4 C s
Vector 53 Occ=0.000000D+00 E= 2.507061D-01
MO Center= -6.3D-01, -1.2D+00, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.754797 1 C pz 46 -1.976443 2 O pz
14 1.852232 1 C s 101 -1.596693 4 C s
191 -1.601660 7 N pz 16 1.552173 1 C py
75 -1.289588 3 N pz 72 -1.136783 3 N s
10 0.811496 1 C s 133 -0.605371 5 O pz
Vector 54 Occ=0.000000D+00 E= 2.700780D-01
MO Center= -3.5D-02, 2.4D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.629514 1 C s 159 6.147729 6 N s
188 -5.754383 7 N s 73 -4.653073 3 N px
216 -4.221681 9 H s 226 -3.895162 10 H s
10 3.676928 1 C s 74 3.460759 3 N py
97 2.541075 4 C s 101 -2.538244 4 C s
Vector 55 Occ=0.000000D+00 E= 2.819551D-01
MO Center= -6.5D-02, 2.7D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -11.009701 7 N s 14 10.565715 1 C s
101 -9.068195 4 C s 226 4.390860 10 H s
74 4.332369 3 N py 160 -4.069147 6 N px
43 -3.979443 2 O s 73 3.984372 3 N px
216 3.736935 9 H s 161 -3.537545 6 N py
Vector 56 Occ=0.000000D+00 E= 2.935201D-01
MO Center= 4.8D-02, -5.6D-02, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.407543 7 N s 72 -12.282037 3 N s
161 8.911808 6 N py 159 -8.219871 6 N s
216 6.039833 9 H s 73 5.195562 3 N px
101 -5.145997 4 C s 190 5.073154 7 N py
102 -4.826234 4 C px 14 4.226516 1 C s
Vector 57 Occ=0.000000D+00 E= 3.041975D-01
MO Center= -6.1D-01, -4.3D-01, 1.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.904174 6 N s 188 -7.294336 7 N s
72 6.067506 3 N s 101 -4.119621 4 C s
160 -3.407693 6 N px 16 -2.877196 1 C py
45 -2.701545 2 O py 206 -2.366174 8 H s
130 -2.293411 5 O s 189 2.127936 7 N px
Vector 58 Occ=0.000000D+00 E= 3.187288D-01
MO Center= 6.1D-02, 4.4D-01, 8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.983502 7 N s 159 15.624319 6 N s
190 -8.574142 7 N py 101 7.818228 4 C s
14 -6.455100 1 C s 206 -4.585980 8 H s
103 -4.151368 4 C py 43 3.993959 2 O s
161 -3.942600 6 N py 97 3.616400 4 C s
Vector 59 Occ=0.000000D+00 E= 3.206976D-01
MO Center= -3.3D-01, 1.7D+00, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.008356 4 C pz 188 2.931977 7 N s
159 -2.529652 6 N s 133 -2.451130 5 O pz
17 -2.251067 1 C pz 190 1.499065 7 N py
162 -1.357740 6 N pz 46 1.199161 2 O pz
101 -1.130864 4 C s 191 0.977640 7 N pz
Vector 60 Occ=0.000000D+00 E= 3.355233D-01
MO Center= 3.2D-02, 9.5D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.002886 1 C s 101 -13.045954 4 C s
188 -7.822551 7 N s 72 6.016072 3 N s
73 5.765529 3 N px 103 5.452378 4 C py
16 5.220937 1 C py 97 -3.922601 4 C s
161 3.119577 6 N py 216 3.096827 9 H s
Vector 61 Occ=0.000000D+00 E= 3.398508D-01
MO Center= -4.6D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.859874 6 N s 188 -31.505138 7 N s
14 17.397000 1 C s 101 -17.309082 4 C s
190 -9.677284 7 N py 103 8.573748 4 C py
161 -7.591458 6 N py 97 -6.103412 4 C s
16 5.781239 1 C py 73 4.409937 3 N px
Vector 62 Occ=0.000000D+00 E= 3.497019D-01
MO Center= 2.2D-02, 1.1D+00, -6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.142264 6 N s 188 -13.968666 7 N s
14 9.928491 1 C s 101 -9.803527 4 C s
160 -8.995766 6 N px 73 -7.753966 3 N px
161 -5.922207 6 N py 72 -5.710468 3 N s
103 5.571020 4 C py 16 4.730343 1 C py
Vector 63 Occ=0.000000D+00 E= 3.645418D-01
MO Center= 1.1D-02, 3.6D-01, 3.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.319875 6 N s 188 -22.896811 7 N s
101 -20.680576 4 C s 14 18.270387 1 C s
16 15.536879 1 C py 72 -11.666375 3 N s
190 -10.794651 7 N py 161 -9.172579 6 N py
103 8.090793 4 C py 130 7.000954 5 O s
Vector 64 Occ=0.000000D+00 E= 3.762959D-01
MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.043585 7 N s 43 -13.231555 2 O s
101 10.022930 4 C s 159 -9.532870 6 N s
16 -6.742544 1 C py 97 5.704233 4 C s
160 5.328188 6 N px 14 -4.184879 1 C s
161 4.136984 6 N py 74 -3.961260 3 N py
Vector 65 Occ=0.000000D+00 E= 3.880197D-01
MO Center= 3.4D-02, -2.7D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.235398 4 C s 16 -9.057197 1 C py
160 -8.122347 6 N px 14 -6.636312 1 C s
188 6.424757 7 N s 159 -5.919766 6 N s
190 5.711614 7 N py 226 5.610638 10 H s
72 -5.501528 3 N s 10 5.413419 1 C s
Vector 66 Occ=0.000000D+00 E= 4.035158D-01
MO Center= -6.4D-01, 1.2D+00, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.082036 5 O s 188 -10.089568 7 N s
74 -6.494189 3 N py 161 -5.024642 6 N py
159 4.707408 6 N s 132 -4.305702 5 O py
97 -4.224256 4 C s 101 -3.402100 4 C s
190 -3.283618 7 N py 45 -3.094978 2 O py
Vector 67 Occ=0.000000D+00 E= 4.761673D-01
MO Center= -4.6D-01, -3.5D-03, -3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.905401 6 N s 101 -7.752265 4 C s
216 -6.567838 9 H s 73 -5.490653 3 N px
16 4.952397 1 C py 188 -4.825324 7 N s
130 4.252810 5 O s 14 4.057243 1 C s
12 3.439222 1 C py 43 3.094545 2 O s
Vector 68 Occ=0.000000D+00 E= 5.057207D-01
MO Center= -3.8D-02, 3.1D-01, -1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.089798 6 N s 188 -12.894598 7 N s
97 -11.440915 4 C s 101 -9.807686 4 C s
14 7.802618 1 C s 10 7.529877 1 C s
190 -5.374004 7 N py 130 4.332336 5 O s
74 3.897113 3 N py 226 -3.878650 10 H s
Vector 69 Occ=0.000000D+00 E= 5.217836D-01
MO Center= -2.5D-01, -6.9D-01, 5.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.611587 6 N s 10 6.099780 1 C s
97 -4.736352 4 C s 188 -4.515640 7 N s
206 -3.382705 8 H s 16 -3.057777 1 C py
130 2.508500 5 O s 43 -2.488253 2 O s
101 2.449497 4 C s 190 -2.413892 7 N py
Vector 70 Occ=0.000000D+00 E= 5.368317D-01
MO Center= -1.2D-01, -1.6D-02, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.308163 4 C s 159 -4.581528 6 N s
10 3.277893 1 C s 101 3.171580 4 C s
72 -3.023944 3 N s 188 2.065406 7 N s
190 1.628802 7 N py 93 -1.562778 4 C s
11 1.436907 1 C px 184 -1.319422 7 N s
Vector 71 Occ=0.000000D+00 E= 5.603723D-01
MO Center= 1.4D-02, -6.8D-01, 3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.220420 1 C s 97 11.939249 4 C s
14 5.969381 1 C s 101 5.446713 4 C s
188 -5.280623 7 N s 6 -4.997441 1 C s
72 -4.818045 3 N s 43 -4.473327 2 O s
73 -4.396680 3 N px 184 -4.171253 7 N s
Vector 72 Occ=0.000000D+00 E= 5.793927D-01
MO Center= -3.4D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.811635 3 N s 10 11.902363 1 C s
14 9.556547 1 C s 68 -6.197924 3 N s
16 5.838786 1 C py 206 5.632120 8 H s
74 4.706899 3 N py 12 4.579125 1 C py
97 4.177094 4 C s 216 3.693349 9 H s
Vector 73 Occ=0.000000D+00 E= 6.008003D-01
MO Center= -2.7D-01, 9.1D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.477930 7 N s 14 -2.329956 1 C s
10 -2.216540 1 C s 159 -2.163535 6 N s
72 1.896282 3 N s 100 -1.773523 4 C pz
190 1.482569 7 N py 16 -1.441496 1 C py
68 1.435545 3 N s 101 1.435024 4 C s
Vector 74 Occ=0.000000D+00 E= 6.078541D-01
MO Center= 5.5D-01, -3.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.119494 7 N s 72 8.813497 3 N s
68 6.840707 3 N s 14 -6.610292 1 C s
16 -5.519465 1 C py 99 5.343913 4 C py
159 -5.232121 6 N s 190 5.053575 7 N py
130 -4.998402 5 O s 101 4.656738 4 C s
Vector 75 Occ=0.000000D+00 E= 6.293220D-01
MO Center= -1.7D-01, -6.9D-01, 6.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.704379 4 C s 10 -3.449031 1 C s
188 3.331443 7 N s 159 -2.839548 6 N s
99 -2.070558 4 C py 160 1.982411 6 N px
43 1.886875 2 O s 155 -1.565538 6 N s
93 -1.490764 4 C s 68 -1.472826 3 N s
Vector 76 Occ=0.000000D+00 E= 6.318385D-01
MO Center= -2.1D-02, -3.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.324246 4 C s 159 -9.652277 6 N s
188 8.716225 7 N s 10 -7.855188 1 C s
99 -5.649253 4 C py 43 5.438025 2 O s
160 5.094983 6 N px 155 -4.829826 6 N s
93 -4.327826 4 C s 68 -4.222434 3 N s
Vector 77 Occ=0.000000D+00 E= 6.598449D-01
MO Center= -2.3D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.168076 6 N s 216 7.521445 9 H s
72 -6.414050 3 N s 73 5.931160 3 N px
226 -5.856062 10 H s 102 -5.618204 4 C px
101 -4.742609 4 C s 161 4.559616 6 N py
97 -4.228310 4 C s 98 -4.207840 4 C px
Vector 78 Occ=0.000000D+00 E= 6.629109D-01
MO Center= 7.9D-02, -2.5D-01, 4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.846778 4 C s 11 -6.195600 1 C px
72 -5.595594 3 N s 184 4.976215 7 N s
188 3.106817 7 N s 43 -3.089073 2 O s
93 -2.829171 4 C s 39 -2.707183 2 O s
189 -2.538290 7 N px 98 2.479659 4 C px
Vector 79 Occ=0.000000D+00 E= 6.933331D-01
MO Center= -1.8D-01, -5.6D-01, 8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.407723 4 C pz 26 -0.921289 1 C dxz
97 0.924454 4 C s 159 0.907775 6 N s
72 -0.875077 3 N s 75 -0.796758 3 N pz
162 -0.792581 6 N pz 104 0.775740 4 C pz
213 -0.698781 8 H pz 14 0.616127 1 C s
Vector 80 Occ=0.000000D+00 E= 7.228707D-01
MO Center= -5.8D-01, 4.6D-01, -9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.728413 3 N s 155 -5.589125 6 N s
101 -4.692418 4 C s 73 4.608685 3 N px
12 -4.514037 1 C py 69 3.679191 3 N px
98 3.527376 4 C px 184 -3.472821 7 N s
159 -3.386859 6 N s 10 -3.298074 1 C s
Vector 81 Occ=0.000000D+00 E= 7.269467D-01
MO Center= 2.0D-01, 5.6D-01, 4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.916845 4 C dxz 162 0.825427 6 N pz
184 -0.728229 7 N s 159 0.697551 6 N s
97 -0.606183 4 C s 233 -0.582967 10 H pz
223 0.502581 9 H pz 190 -0.417655 7 N py
104 -0.413650 4 C pz 12 0.389912 1 C py
Vector 82 Occ=0.000000D+00 E= 7.323025D-01
MO Center= -2.9D-02, -5.7D-01, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.828544 1 C s 101 -9.267155 4 C s
99 -6.460307 4 C py 72 -5.361622 3 N s
184 4.948598 7 N s 130 4.055195 5 O s
16 3.565386 1 C py 12 -3.258039 1 C py
161 3.035308 6 N py 70 -2.871863 3 N py
Vector 83 Occ=0.000000D+00 E= 7.348087D-01
MO Center= -2.5D-01, 1.3D+00, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.292508 4 C s 101 8.965865 4 C s
130 -7.025945 5 O s 14 -5.445127 1 C s
10 5.072605 1 C s 99 5.040219 4 C py
98 -4.992084 4 C px 16 -4.054109 1 C py
160 -3.774529 6 N px 132 3.526973 5 O py
Vector 84 Occ=0.000000D+00 E= 7.739890D-01
MO Center= -5.5D-02, 6.0D-01, -2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.946455 4 C dxz 75 0.769409 3 N pz
155 -0.739489 6 N s 162 -0.733195 6 N pz
71 -0.598656 3 N pz 158 0.496729 6 N pz
154 -0.447231 6 N pz 67 0.429286 3 N pz
98 0.371791 4 C px 97 0.360321 4 C s
Vector 85 Occ=0.000000D+00 E= 7.754816D-01
MO Center= 5.9D-01, 4.6D-02, 9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.363099 6 N s 155 -6.816954 6 N s
101 -5.107560 4 C s 68 -4.634991 3 N s
160 -3.834741 6 N px 11 -3.683581 1 C px
73 -3.442926 3 N px 188 3.407593 7 N s
72 -3.385300 3 N s 98 -2.671620 4 C px
Vector 86 Occ=0.000000D+00 E= 8.228508D-01
MO Center= 6.1D-01, 2.0D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.514748 4 C s 188 9.997310 7 N s
159 -8.633018 6 N s 10 7.883154 1 C s
43 -6.062641 2 O s 68 -6.043185 3 N s
161 5.362926 6 N py 226 -4.683081 10 H s
160 4.602381 6 N px 156 3.626684 6 N px
Vector 87 Occ=0.000000D+00 E= 8.314980D-01
MO Center= 2.7D-01, -1.7D-01, 3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.322732 7 N s 187 1.211432 7 N pz
162 1.182683 6 N pz 191 -1.107363 7 N pz
159 -1.044910 6 N s 184 -1.019932 7 N s
71 -0.974615 3 N pz 10 0.897236 1 C s
75 0.865028 3 N pz 104 -0.801460 4 C pz
Vector 88 Occ=0.000000D+00 E= 8.376069D-01
MO Center= -2.8D-01, -1.6D-02, 8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.622747 3 N s 72 -10.627375 3 N s
188 8.702686 7 N s 184 -7.177397 7 N s
73 -4.811224 3 N px 155 -4.381077 6 N s
160 -4.052927 6 N px 64 -3.592433 3 N s
226 3.526957 10 H s 130 3.452307 5 O s
Vector 89 Occ=0.000000D+00 E= 8.465985D-01
MO Center= 6.8D-01, -4.4D-01, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.904698 6 N s 188 -18.313639 7 N s
14 10.623905 1 C s 101 -9.368095 4 C s
10 9.233035 1 C s 160 -6.860050 6 N px
155 -6.391722 6 N s 73 -4.687114 3 N px
72 -3.940161 3 N s 161 -3.643673 6 N py
Vector 90 Occ=0.000000D+00 E= 8.574896D-01
MO Center= 4.5D-01, -2.1D-01, 5.4D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.226377 7 N s 159 8.869839 6 N s
101 -5.735585 4 C s 14 4.855813 1 C s
68 4.225236 3 N s 97 -3.894258 4 C s
184 3.382803 7 N s 155 -2.523742 6 N s
10 -2.395889 1 C s 161 -2.234732 6 N py
Vector 91 Occ=0.000000D+00 E= 8.628978D-01
MO Center= -2.7D-01, -4.3D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.524465 7 N s 10 7.480135 1 C s
101 7.039288 4 C s 68 -6.861813 3 N s
184 -6.814938 7 N s 14 -5.907255 1 C s
73 -5.526890 3 N px 159 -5.105985 6 N s
12 4.413246 1 C py 16 -4.174940 1 C py
Vector 92 Occ=0.000000D+00 E= 8.700651D-01
MO Center= -3.2D-01, -9.3D-01, 9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.099817 1 C dxz 213 -0.736013 8 H pz
71 -0.660201 3 N pz 191 0.575637 7 N pz
162 -0.560902 6 N pz 17 -0.541860 1 C pz
223 0.528451 9 H pz 187 -0.481928 7 N pz
104 0.415136 4 C pz 158 0.381106 6 N pz
Vector 93 Occ=0.000000D+00 E= 9.229549D-01
MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.279258 6 N s 159 -10.518327 6 N s
101 9.035406 4 C s 16 -7.569220 1 C py
14 -7.403505 1 C s 43 -7.420556 2 O s
188 6.014460 7 N s 97 -5.905863 4 C s
184 -5.453990 7 N s 72 5.082591 3 N s
Vector 94 Occ=0.000000D+00 E= 9.498929D-01
MO Center= -4.1D-01, -1.1D-01, -4.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.401553 7 N s 10 -9.260393 1 C s
11 -6.998658 1 C px 155 -6.433575 6 N s
68 6.085346 3 N s 12 -5.788483 1 C py
43 -5.688072 2 O s 188 -4.712809 7 N s
185 -4.363112 7 N px 97 -4.266700 4 C s
Vector 95 Occ=0.000000D+00 E= 9.553850D-01
MO Center= 3.2D-01, -2.1D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.623968 6 N s 188 -2.589613 7 N s
184 2.225289 7 N s 155 -1.492873 6 N s
158 -1.450228 6 N pz 71 1.415023 3 N pz
187 1.392722 7 N pz 161 -1.076639 6 N py
130 1.010155 5 O s 99 -0.936025 4 C py
Vector 96 Occ=0.000000D+00 E= 9.706856D-01
MO Center= 6.5D-01, -1.3D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.017229 6 N s 188 -17.946081 7 N s
155 -10.800417 6 N s 10 7.964258 1 C s
99 -7.750244 4 C py 14 7.357607 1 C s
101 -6.872798 4 C s 190 -6.711220 7 N py
130 6.518195 5 O s 68 -6.070383 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008076D+00
MO Center= -3.5D-01, -7.8D-01, 5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.382622 7 N s 10 7.141376 1 C s
69 -5.609880 3 N px 97 5.252119 4 C s
68 -4.447206 3 N s 99 -4.101772 4 C py
39 -3.424501 2 O s 155 -3.207347 6 N s
159 -3.219243 6 N s 11 3.070450 1 C px
Vector 98 Occ=0.000000D+00 E= 1.031209D+00
MO Center= -3.7D-02, 2.1D-01, 1.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.348174 1 C dyz 71 -1.186139 3 N pz
158 -1.113146 6 N pz 115 0.818266 4 C dyz
100 0.650003 4 C pz 156 0.579426 6 N px
187 0.571465 7 N pz 13 0.554359 1 C pz
223 0.474389 9 H pz 191 -0.457528 7 N pz
Vector 99 Occ=0.000000D+00 E= 1.064029D+00
MO Center= 2.1D-02, 1.4D-01, 2.8D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.532089 2 O s 101 -5.294457 4 C s
126 -4.621743 5 O s 97 -4.567006 4 C s
99 4.520556 4 C py 39 -4.334071 2 O s
16 3.454129 1 C py 155 3.159787 6 N s
93 3.141987 4 C s 14 3.049790 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071667D+00
MO Center= -9.4D-02, 4.9D-01, -4.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.984133 5 O s 99 -5.786918 4 C py
43 5.421984 2 O s 188 -3.245954 7 N s
126 3.219716 5 O s 128 -3.017519 5 O py
160 2.734151 6 N px 68 -2.665843 3 N s
12 2.539903 1 C py 226 -2.422418 10 H s
Vector 101 Occ=0.000000D+00 E= 1.092682D+00
MO Center= -4.6D-01, -5.1D-03, 8.6D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.319786 7 N s 188 3.545150 7 N s
159 -3.046345 6 N s 11 -2.668147 1 C px
101 2.313777 4 C s 156 2.241888 6 N px
97 2.094610 4 C s 68 -1.919863 3 N s
185 -1.842488 7 N px 43 -1.819666 2 O s
Vector 102 Occ=0.000000D+00 E= 1.099069D+00
MO Center= -6.1D-01, -5.4D-01, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.811416 7 N s 184 7.903616 7 N s
159 -7.254746 6 N s 101 7.190193 4 C s
43 -5.328600 2 O s 11 -5.275309 1 C px
14 -5.240794 1 C s 16 -4.818584 1 C py
68 -4.620834 3 N s 97 4.544320 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113140D+00
MO Center= -5.2D-01, -5.1D-01, 8.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.910843 7 N s 10 -6.904139 1 C s
101 -5.533677 4 C s 14 4.576671 1 C s
97 4.521326 4 C s 69 4.481123 3 N px
16 4.016691 1 C py 188 -3.307441 7 N s
103 2.841703 4 C py 185 -2.712289 7 N px
Vector 104 Occ=0.000000D+00 E= 1.152081D+00
MO Center= -7.5D-01, -1.3D+00, 7.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.858010 2 O pz 71 1.372046 3 N pz
17 1.213552 1 C pz 46 -1.159648 2 O pz
115 0.963246 4 C dyz 100 -0.796438 4 C pz
26 0.786591 1 C dxz 38 -0.633155 2 O pz
184 0.635420 7 N s 133 0.580458 5 O pz
Vector 105 Occ=0.000000D+00 E= 1.181921D+00
MO Center= -4.8D-01, 7.1D-01, -8.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.261624 2 O s 184 -6.495017 7 N s
11 4.679273 1 C px 126 4.221868 5 O s
130 -3.666250 5 O s 12 3.280873 1 C py
155 2.233767 6 N s 14 2.215035 1 C s
72 2.197064 3 N s 226 -2.060913 10 H s
Vector 106 Occ=0.000000D+00 E= 1.201189D+00
MO Center= -3.6D-01, -1.3D-01, -5.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.330756 4 C s 68 -12.958391 3 N s
155 -8.862911 6 N s 184 8.254180 7 N s
11 -6.567878 1 C px 99 -5.678991 4 C py
72 -5.551217 3 N s 69 -4.966947 3 N px
156 4.350830 6 N px 12 3.333673 1 C py
Vector 107 Occ=0.000000D+00 E= 1.218478D+00
MO Center= -1.5D-01, 1.3D+00, 3.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.151118 1 C s 68 -1.975107 3 N s
157 -1.957735 6 N py 97 1.888324 4 C s
184 -1.837470 7 N s 129 1.475249 5 O pz
12 1.418238 1 C py 6 -1.372778 1 C s
74 1.282172 3 N py 29 -1.195719 1 C dzz
Vector 108 Occ=0.000000D+00 E= 1.224031D+00
MO Center= -1.1D-01, 7.9D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.214534 1 C s 68 -3.206515 3 N s
157 -2.294570 6 N py 188 -2.221804 7 N s
97 2.135478 4 C s 6 -2.029525 1 C s
29 -1.992535 1 C dzz 12 1.965711 1 C py
74 1.919938 3 N py 14 1.885490 1 C s
Vector 109 Occ=0.000000D+00 E= 1.249027D+00
MO Center= 1.3D-01, 1.2D+00, -3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.863873 7 N s 157 -2.496179 6 N py
101 2.407885 4 C s 14 -2.360736 1 C s
184 -2.250719 7 N s 126 -2.184718 5 O s
68 2.013041 3 N s 97 1.986282 4 C s
99 1.758002 4 C py 39 1.629983 2 O s
Vector 110 Occ=0.000000D+00 E= 1.257281D+00
MO Center= 6.9D-03, 8.5D-01, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.463026 4 C s 101 2.763153 4 C s
10 2.362584 1 C s 72 -2.350690 3 N s
157 -2.317606 6 N py 126 -2.245390 5 O s
188 2.234963 7 N s 127 -1.727881 5 O px
39 1.685718 2 O s 14 -1.611440 1 C s
Vector 111 Occ=0.000000D+00 E= 1.307378D+00
MO Center= -5.5D-01, -9.5D-02, -2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.811395 2 O s 126 -9.591716 5 O s
159 -9.031378 6 N s 12 8.065058 1 C py
97 7.900926 4 C s 188 7.465154 7 N s
184 -6.995259 7 N s 11 6.010324 1 C px
10 -5.975953 1 C s 155 5.458662 6 N s
Vector 112 Occ=0.000000D+00 E= 1.331806D+00
MO Center= -5.3D-02, -9.3D-02, 6.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.507909 1 C s 97 -12.566865 4 C s
12 8.942309 1 C py 159 8.602796 6 N s
188 -7.703161 7 N s 39 6.687599 2 O s
68 -6.358104 3 N s 70 5.000722 3 N py
72 -4.610494 3 N s 157 4.456312 6 N py
Vector 113 Occ=0.000000D+00 E= 1.367262D+00
MO Center= 9.3D-02, 3.9D-02, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.120524 7 N s 157 3.716683 6 N py
12 -3.128853 1 C py 98 -2.934858 4 C px
70 -2.849712 3 N py 97 2.366221 4 C s
99 -2.360080 4 C py 43 -2.271634 2 O s
126 2.115332 5 O s 10 2.058653 1 C s
Vector 114 Occ=0.000000D+00 E= 1.373571D+00
MO Center= 2.5D-01, 2.8D-02, 8.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.175830 7 N s 157 6.017361 6 N py
98 -4.502085 4 C px 10 4.415320 1 C s
12 -4.139683 1 C py 126 3.526144 5 O s
159 3.528076 6 N s 99 -3.379208 4 C py
70 -3.181818 3 N py 43 -2.957416 2 O s
Vector 115 Occ=0.000000D+00 E= 1.416774D+00
MO Center= -2.3D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.082663 1 C s 39 6.851420 2 O s
97 5.929966 4 C s 6 -4.743030 1 C s
11 4.177862 1 C px 184 -4.198749 7 N s
101 3.823339 4 C s 27 -3.773355 1 C dyy
24 -3.319644 1 C dxx 29 -2.995097 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.436464D+00
MO Center= -2.7D-01, -1.2D-01, -3.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.194738 4 C s 184 -2.506641 7 N s
155 2.303005 6 N s 99 2.041853 4 C py
10 1.719704 1 C s 39 1.725353 2 O s
86 1.725407 3 N dyz 68 1.661924 3 N s
101 1.622594 4 C s 126 -1.491677 5 O s
Vector 117 Occ=0.000000D+00 E= 1.438159D+00
MO Center= 2.2D-01, 6.1D-01, -1.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 11.942902 4 C py 10 10.849808 1 C s
126 -10.073168 5 O s 97 7.174287 4 C s
155 6.301058 6 N s 68 6.266859 3 N s
130 -6.264349 5 O s 69 4.688071 3 N px
184 -3.779890 7 N s 43 -3.740438 2 O s
Vector 118 Occ=0.000000D+00 E= 1.447811D+00
MO Center= -8.4D-01, 3.6D-01, -8.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -6.383643 9 H s 10 6.287881 1 C s
73 -4.593647 3 N px 226 4.255092 10 H s
72 3.808227 3 N s 68 3.159003 3 N s
160 -3.156567 6 N px 98 3.022229 4 C px
159 -2.801135 6 N s 221 -2.640649 9 H px
Vector 119 Occ=0.000000D+00 E= 1.509043D+00
MO Center= -2.5D-01, 3.5D-01, -2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.128636 5 O s 184 8.425403 7 N s
155 -7.811992 6 N s 99 -7.669613 4 C py
159 -6.134019 6 N s 157 3.308359 6 N py
12 -3.247622 1 C py 98 3.105929 4 C px
11 -2.800784 1 C px 128 -2.696726 5 O py
Vector 120 Occ=0.000000D+00 E= 1.528036D+00
MO Center= 3.5D-02, -1.4D-01, 6.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.203299 4 C s 156 -4.654305 6 N px
101 4.110798 4 C s 10 3.973209 1 C s
93 -3.876596 4 C s 98 -3.713971 4 C px
72 -3.524996 3 N s 111 -3.128271 4 C dxx
114 -3.140208 4 C dyy 130 -3.054419 5 O s
Vector 121 Occ=0.000000D+00 E= 1.561623D+00
MO Center= -1.3D-01, 5.4D-01, 2.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.312197 6 N s 126 6.838259 5 O s
101 6.175191 4 C s 70 6.100812 3 N py
97 5.238925 4 C s 188 5.222497 7 N s
93 -4.942867 4 C s 11 -4.786506 1 C px
39 -4.343963 2 O s 111 -4.084870 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.570533D+00
MO Center= -3.8D-01, 3.2D-01, -5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.626368 6 N s 126 3.401676 5 O s
70 2.803781 3 N py 188 2.783336 7 N s
97 2.619998 4 C s 101 2.394026 4 C s
99 -2.292559 4 C py 14 -2.230240 1 C s
98 2.092593 4 C px 10 -2.058064 1 C s
Vector 123 Occ=0.000000D+00 E= 1.580243D+00
MO Center= -9.9D-02, -3.5D-01, 8.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.976911 4 C s 68 -11.322109 3 N s
10 9.880978 1 C s 99 -9.572675 4 C py
72 -9.057717 3 N s 69 -7.305919 3 N px
155 -6.822030 6 N s 156 5.909031 6 N px
126 4.847719 5 O s 14 4.791117 1 C s
Vector 124 Occ=0.000000D+00 E= 1.587043D+00
MO Center= 8.7D-02, -2.4D-01, 7.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.253539 4 C s 10 6.063345 1 C s
68 -5.615411 3 N s 72 -4.536671 3 N s
99 -3.791523 4 C py 69 -3.443889 3 N px
14 2.624141 1 C s 73 -1.977592 3 N px
24 -1.886400 1 C dxx 156 1.884161 6 N px
Vector 125 Occ=0.000000D+00 E= 1.598879D+00
MO Center= 2.5D-01, 3.9D-01, -9.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.149198 4 C s 99 -8.726234 4 C py
126 7.909785 5 O s 155 -7.403530 6 N s
156 7.420318 6 N px 188 6.832314 7 N s
159 -6.761870 6 N s 10 -5.766813 1 C s
225 -5.385697 10 H s 160 5.216628 6 N px
Vector 126 Occ=0.000000D+00 E= 1.647194D+00
MO Center= 7.9D-02, -1.8D-02, 5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.912633 3 N s 155 -6.431467 6 N s
184 -5.663515 7 N s 69 4.882649 3 N px
156 4.160513 6 N px 11 4.040222 1 C px
126 -3.369305 5 O s 101 -3.334476 4 C s
215 2.923981 9 H s 10 -2.874046 1 C s
Vector 127 Occ=0.000000D+00 E= 1.716613D+00
MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.584429 7 N dyz 173 1.490291 6 N dyz
171 1.378869 6 N dxz 187 1.273179 7 N pz
158 -1.027342 6 N pz 155 1.018268 6 N s
200 -0.855197 7 N dxz 99 0.790496 4 C py
97 -0.651506 4 C s 13 -0.647551 1 C pz
Vector 128 Occ=0.000000D+00 E= 1.747728D+00
MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.441422 3 N s 12 -6.534725 1 C py
69 5.722232 3 N px 10 -4.355986 1 C s
39 -4.230568 2 O s 184 4.004155 7 N s
72 3.707257 3 N s 156 -3.481452 6 N px
155 3.217047 6 N s 97 -3.111438 4 C s
Vector 129 Occ=0.000000D+00 E= 1.828025D+00
MO Center= 1.5D-01, 2.8D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.427266 3 N s 97 -8.024641 4 C s
10 -5.106440 1 C s 159 4.586860 6 N s
70 -3.306905 3 N py 98 -3.046356 4 C px
155 3.018908 6 N s 184 2.887734 7 N s
188 -2.677122 7 N s 69 2.595162 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849508D+00
MO Center= -5.0D-01, -2.4D-01, -1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.247017 4 C s 55 1.211221 2 O dxz
113 -1.207373 4 C dxz 142 1.072641 5 O dxz
68 -0.867486 3 N s 155 -0.853988 6 N s
57 -0.753622 2 O dyz 26 -0.726752 1 C dxz
71 -0.697602 3 N pz 173 0.606714 6 N dyz
Vector 131 Occ=0.000000D+00 E= 1.885447D+00
MO Center= -2.8D-02, 5.0D-02, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.871502 7 N s 10 -9.818014 1 C s
68 6.917037 3 N s 14 -5.935546 1 C s
69 5.315096 3 N px 101 4.883157 4 C s
11 -4.800070 1 C px 12 -4.081799 1 C py
97 -4.034596 4 C s 72 3.995617 3 N s
Vector 132 Occ=0.000000D+00 E= 1.942036D+00
MO Center= 4.1D-01, -5.6D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.468560 7 N s 155 -9.357161 6 N s
186 6.370562 7 N py 157 5.551986 6 N py
10 -5.391448 1 C s 99 -4.399921 4 C py
97 4.020235 4 C s 180 -3.785941 7 N s
188 -3.732876 7 N s 12 -3.671540 1 C py
Vector 133 Occ=0.000000D+00 E= 1.960566D+00
MO Center= -1.0D-01, 1.4D-01, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.221032 3 N s 155 5.467366 6 N s
87 -2.801597 3 N dzz 12 -2.639169 1 C py
72 -2.594288 3 N s 97 -2.493203 4 C s
215 -2.246492 9 H s 64 -2.190639 3 N s
24 -2.022075 1 C dxx 184 2.028999 7 N s
Vector 134 Occ=0.000000D+00 E= 2.012494D+00
MO Center= 2.3D-01, -6.5D-02, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.957286 7 N s 155 10.047776 6 N s
11 5.596409 1 C px 185 4.749472 7 N px
68 3.973551 3 N s 98 -3.081834 4 C px
156 -3.026487 6 N px 97 -2.399951 4 C s
188 -2.403779 7 N s 10 2.255494 1 C s
Vector 135 Occ=0.000000D+00 E= 2.021617D+00
MO Center= -1.6D-01, -9.8D-02, 4.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.719843 7 N s 155 -1.931648 6 N s
113 1.724095 4 C dxz 26 -1.510313 1 C dxz
86 1.451537 3 N dyz 173 -1.128614 6 N dyz
28 1.111259 1 C dyz 55 1.090513 2 O dxz
202 -1.085237 7 N dyz 142 -0.931543 5 O dxz
Vector 136 Occ=0.000000D+00 E= 2.043241D+00
MO Center= 3.0D-01, 9.4D-02, 7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.498971 6 N s 159 -13.386259 6 N s
188 7.835287 7 N s 68 -6.720639 3 N s
101 5.404188 4 C s 72 5.161904 3 N s
14 -4.182984 1 C s 160 4.083646 6 N px
225 -4.022477 10 H s 73 3.813348 3 N px
Vector 137 Occ=0.000000D+00 E= 2.048578D+00
MO Center= -4.6D-01, -9.4D-01, 4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.221136 6 N s 159 -5.055264 6 N s
188 3.128150 7 N s 68 -2.747963 3 N s
28 2.136193 1 C dyz 160 1.921717 6 N px
101 1.873219 4 C s 57 1.657973 2 O dyz
72 1.617433 3 N s 161 1.573364 6 N py
Vector 138 Occ=0.000000D+00 E= 2.115659D+00
MO Center= 1.4D-01, -4.2D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.947357 3 N s 10 -4.790765 1 C s
99 3.774528 4 C py 157 -3.302818 6 N py
186 -3.024117 7 N py 155 2.940453 6 N s
159 -2.940729 6 N s 201 -2.696559 7 N dyy
184 2.576606 7 N s 185 -2.554064 7 N px
Vector 139 Occ=0.000000D+00 E= 2.142377D+00
MO Center= 9.5D-03, 1.1D-01, 2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.859524 9 H s 72 5.992287 3 N s
39 -5.293866 2 O s 159 5.125827 6 N s
188 -4.889623 7 N s 225 4.817865 10 H s
114 4.712707 4 C dyy 184 4.099016 7 N s
126 -3.997681 5 O s 82 -3.813193 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.175192D+00
MO Center= -2.4D-01, -5.2D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.831038 2 O s 184 5.148148 7 N s
205 -4.596666 8 H s 114 4.263269 4 C dyy
68 3.489800 3 N s 225 3.324420 10 H s
40 3.294160 2 O px 27 -3.096052 1 C dyy
25 -2.894777 1 C dxy 155 -2.669489 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209225D+00
MO Center= 2.1D-01, -7.7D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.017259 7 N s 188 -8.224025 7 N s
155 -6.455083 6 N s 159 4.272554 6 N s
25 3.945428 1 C dxy 68 -3.918784 3 N s
180 -3.712959 7 N s 14 3.539185 1 C s
203 -3.057682 7 N dzz 198 -2.952505 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.226727D+00
MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.775850 4 C dyz 144 2.058936 5 O dyz
129 -1.338924 5 O pz 184 -0.954777 7 N s
171 -0.940821 6 N dxz 26 0.724220 1 C dxz
158 0.689302 6 N pz 28 0.659808 1 C dyz
114 0.652207 4 C dyy 173 -0.638168 6 N dyz
Vector 143 Occ=0.000000D+00 E= 2.245326D+00
MO Center= 3.6D-01, -1.6D-01, 9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.731815 7 N s 184 -5.177611 7 N s
14 -3.130758 1 C s 215 3.125697 9 H s
130 -2.717781 5 O s 12 -2.589077 1 C py
43 -2.559709 2 O s 225 2.508804 10 H s
159 -2.371043 6 N s 99 2.352167 4 C py
Vector 144 Occ=0.000000D+00 E= 2.389938D+00
MO Center= 1.5D-01, 4.8D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.571595 6 N s 155 -5.494106 6 N s
188 -5.395581 7 N s 39 -4.920784 2 O s
225 -4.318480 10 H s 169 3.910197 6 N dxx
72 -3.860939 3 N s 112 3.877071 4 C dxy
10 3.583799 1 C s 151 3.524760 6 N s
Vector 145 Occ=0.000000D+00 E= 2.401451D+00
MO Center= -4.7D-01, -1.0D+00, 7.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.273577 8 H s 215 -4.675409 9 H s
155 -3.578026 6 N s 68 -3.336491 3 N s
69 -3.319150 3 N px 82 3.295617 3 N dxx
39 -3.127843 2 O s 159 3.039157 6 N s
41 2.616843 2 O py 70 2.627221 3 N py
Vector 146 Occ=0.000000D+00 E= 2.548916D+00
MO Center= -2.4D-01, -9.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.658399 2 O s 225 -4.115320 10 H s
12 3.934417 1 C py 41 3.323954 2 O py
156 2.857546 6 N px 157 2.676514 6 N py
11 2.501989 1 C px 6 -2.452554 1 C s
27 -2.385366 1 C dyy 40 2.390238 2 O px
Vector 147 Occ=0.000000D+00 E= 2.597335D+00
MO Center= -4.2D-01, -1.2D+00, 9.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.123650 2 O s 25 -4.162519 1 C dxy
12 3.086751 1 C py 14 2.192636 1 C s
184 2.182903 7 N s 205 -2.185550 8 H s
41 2.053989 2 O py 24 -1.979181 1 C dxx
68 -1.782400 3 N s 6 -1.698268 1 C s
Vector 148 Occ=0.000000D+00 E= 2.669002D+00
MO Center= 4.5D-02, 1.2D+00, -7.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.080173 4 C dxy 159 -3.759763 6 N s
188 2.996684 7 N s 25 2.935830 1 C dxy
126 2.655963 5 O s 14 -2.313393 1 C s
101 2.268592 4 C s 155 2.225468 6 N s
39 -2.142157 2 O s 172 -1.882994 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.715010D+00
MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.044916 5 O s 99 -7.403256 4 C py
128 -6.224994 5 O py 39 -6.081862 2 O s
184 5.060258 7 N s 93 -4.640846 4 C s
12 -4.575149 1 C py 155 -4.449387 6 N s
114 -4.129369 4 C dyy 97 -3.434251 4 C s
Vector 150 Occ=0.000000D+00 E= 2.808227D+00
MO Center= -6.4D-01, -1.8D+00, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.603564 4 C s 68 -4.482209 3 N s
14 -4.400858 1 C s 16 -4.227976 1 C py
39 3.492164 2 O s 43 -3.445809 2 O s
10 2.932812 1 C s 188 2.926546 7 N s
72 2.423201 3 N s 159 -2.410710 6 N s
Vector 151 Occ=0.000000D+00 E= 2.883946D+00
MO Center= -2.4D-01, -5.1D-01, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.656544 1 C pz 5 -1.172855 1 C pz
96 0.813747 4 C pz 68 0.582983 3 N s
92 -0.582426 4 C pz 13 -0.565830 1 C pz
97 -0.540191 4 C s 84 -0.524270 3 N dxz
160 -0.500185 6 N px 75 0.497594 3 N pz
Vector 152 Occ=0.000000D+00 E= 2.909111D+00
MO Center= -1.9D-01, 7.1D-01, -6.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.678952 4 C pz 92 -1.142268 4 C pz
9 -0.850924 1 C pz 100 -0.755313 4 C pz
144 0.609069 5 O dyz 5 0.578532 1 C pz
115 0.485889 4 C dyz 129 -0.413159 5 O pz
13 0.410207 1 C pz 57 0.398502 2 O dyz
Vector 153 Occ=0.000000D+00 E= 3.089781D+00
MO Center= 2.3D-02, 5.2D-01, -7.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.333881 7 N s 69 5.112969 3 N px
215 5.011160 9 H s 225 -4.785861 10 H s
156 4.115717 6 N px 159 -4.066191 6 N s
188 2.662886 7 N s 11 -2.560795 1 C px
72 2.401683 3 N s 14 -2.226070 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197584D+00
MO Center= -5.7D-01, 6.0D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.445972 5 O s 39 5.304484 2 O s
43 -3.231473 2 O s 99 -2.214382 4 C py
143 -2.194811 5 O dyy 140 -2.060644 5 O dxx
145 -2.047350 5 O dzz 130 -1.855321 5 O s
184 -1.839585 7 N s 155 -1.741092 6 N s
Vector 155 Occ=0.000000D+00 E= 3.232249D+00
MO Center= -6.3D-01, -1.8D-01, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.459278 5 O s 39 -7.184583 2 O s
12 -3.221925 1 C py 184 2.923080 7 N s
99 -2.672973 4 C py 159 2.303233 6 N s
155 -2.094446 6 N s 188 -2.103571 7 N s
53 2.017933 2 O dxx 56 1.879759 2 O dyy
Vector 156 Occ=0.000000D+00 E= 3.249091D+00
MO Center= -1.8D-01, -3.3D-01, 4.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.767509 5 O s 20 1.555975 1 C dxz
39 -1.500609 2 O s 26 -0.994615 1 C dxz
99 -0.979864 4 C py 155 -0.800039 6 N s
184 0.794069 7 N s 107 -0.694236 4 C dxz
109 -0.645410 4 C dyz 68 -0.544801 3 N s
Vector 157 Occ=0.000000D+00 E= 3.272772D+00
MO Center= -2.5D-01, 5.7D-02, 5.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.696821 2 O s 184 -2.465997 7 N s
126 -2.330689 5 O s 99 2.078932 4 C py
155 1.975479 6 N s 72 1.786546 3 N s
69 1.718590 3 N px 114 -1.465813 4 C dyy
22 -1.338858 1 C dyz 68 1.329779 3 N s
Vector 158 Occ=0.000000D+00 E= 3.294255D+00
MO Center= -1.3D-01, 5.8D-01, -4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.121423 7 N s 99 -4.591960 4 C py
126 4.244093 5 O s 72 -4.124139 3 N s
155 -4.021553 6 N s 39 -3.806649 2 O s
69 -3.637460 3 N px 68 -3.583975 3 N s
156 3.099117 6 N px 114 3.029616 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.325475D+00
MO Center= -2.0D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.251628 7 N s 99 -1.672100 4 C py
155 -1.575583 6 N s 126 1.491167 5 O s
107 1.353690 4 C dxz 72 -1.209059 3 N s
68 -1.189312 3 N s 113 -1.181406 4 C dxz
157 1.170465 6 N py 39 -1.137839 2 O s
Vector 160 Occ=0.000000D+00 E= 3.401072D+00
MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.360810 4 C s 68 -3.939730 3 N s
155 -3.402724 6 N s 99 -3.322187 4 C py
184 3.147213 7 N s 10 -2.400688 1 C s
11 -2.072625 1 C px 130 1.575361 5 O s
159 -1.504627 6 N s 95 1.488973 4 C py
Vector 161 Occ=0.000000D+00 E= 3.440811D+00
MO Center= -1.6D-01, 5.0D-01, -3.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.525909 4 C dyz 115 -1.270151 4 C dyz
28 -1.024997 1 C dyz 22 1.002618 1 C dyz
26 -0.786499 1 C dxz 10 -0.741777 1 C s
184 0.617660 7 N s 20 0.604440 1 C dxz
97 -0.557785 4 C s 126 0.442211 5 O s
Vector 162 Occ=0.000000D+00 E= 3.449256D+00
MO Center= -1.2D-01, -9.2D-02, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.415822 7 N s 10 4.086435 1 C s
126 -3.599326 5 O s 155 3.026820 6 N s
159 -2.044635 6 N s 11 1.924821 1 C px
39 1.898206 2 O s 99 1.734107 4 C py
12 1.675062 1 C py 101 1.648157 4 C s
Vector 163 Occ=0.000000D+00 E= 3.465556D+00
MO Center= -2.7D-01, 2.0D-01, -2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.578606 6 N s 97 3.308677 4 C s
156 2.536911 6 N px 10 2.197549 1 C s
225 -1.736205 10 H s 112 -1.707712 4 C dxy
98 1.672033 4 C px 39 1.602057 2 O s
25 -1.472492 1 C dxy 72 -1.438654 3 N s
Vector 164 Occ=0.000000D+00 E= 3.531623D+00
MO Center= -2.2D-01, 4.9D-01, -4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.791660 3 N s 97 -2.690304 4 C s
112 -2.453965 4 C dxy 69 2.350660 3 N px
94 2.186442 4 C px 98 2.058161 4 C px
99 2.002390 4 C py 70 1.728903 3 N py
27 -1.562552 1 C dyy 39 1.371635 2 O s
Vector 165 Occ=0.000000D+00 E= 3.572681D+00
MO Center= 3.4D-03, 1.4D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.093451 3 N s 155 3.823626 6 N s
69 3.413826 3 N px 10 -3.121101 1 C s
68 2.942286 3 N s 215 2.882009 9 H s
126 -2.681160 5 O s 99 2.409626 4 C py
112 -2.234839 4 C dxy 184 -1.960674 7 N s
Vector 166 Occ=0.000000D+00 E= 3.620550D+00
MO Center= -1.7D-01, -3.2D-01, 4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.238738 1 C s 97 -3.398715 4 C s
70 2.945466 3 N py 99 2.245609 4 C py
215 2.104983 9 H s 69 1.743682 3 N px
184 1.730715 7 N s 7 -1.569359 1 C px
72 1.470067 3 N s 29 -1.392396 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.662465D+00
MO Center= 2.1D-01, 8.7D-02, 6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.230393 2 O s 184 -3.733682 7 N s
159 3.176920 6 N s 188 -2.806192 7 N s
10 2.687734 1 C s 25 -2.679346 1 C dxy
126 -2.638601 5 O s 155 2.618430 6 N s
12 2.516022 1 C py 185 1.785608 7 N px
Vector 168 Occ=0.000000D+00 E= 3.678488D+00
MO Center= -5.0D-02, -6.9D-02, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.005393 7 N s 10 4.858263 1 C s
159 4.149787 6 N s 39 3.849566 2 O s
188 -3.714028 7 N s 126 -3.545759 5 O s
155 3.101764 6 N s 12 2.972319 1 C py
25 -2.523767 1 C dxy 185 2.167894 7 N px
Vector 169 Occ=0.000000D+00 E= 3.704726D+00
MO Center= -2.1D-01, -3.3D-02, -3.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.410534 2 O s 10 -2.958870 1 C s
8 2.065398 1 C py 25 -1.928239 1 C dxy
97 -1.891122 4 C s 126 1.781391 5 O s
68 -1.618709 3 N s 215 1.625277 9 H s
95 -1.484909 4 C py 73 1.403126 3 N px
Vector 170 Occ=0.000000D+00 E= 3.756252D+00
MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.210537 8 H pz 213 -0.710240 8 H pz
26 0.618565 1 C dxz 17 -0.317776 1 C pz
46 0.312871 2 O pz 191 0.310559 7 N pz
57 0.303524 2 O dyz 28 -0.288769 1 C dyz
20 -0.268321 1 C dxz 55 -0.261252 2 O dxz
Vector 171 Occ=0.000000D+00 E= 3.784930D+00
MO Center= -4.8D-01, 3.7D-01, -6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.846369 3 N s 115 -0.828920 4 C dyz
220 -0.814437 9 H pz 10 0.806838 1 C s
69 -0.659701 3 N px 67 -0.652325 3 N pz
184 -0.624357 7 N s 12 0.614388 1 C py
154 -0.598022 6 N pz 39 0.585406 2 O s
Vector 172 Occ=0.000000D+00 E= 3.835476D+00
MO Center= -1.0D-01, -2.3D-02, 1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.205705 3 N s 97 -5.546421 4 C s
99 5.330375 4 C py 155 4.797377 6 N s
69 4.642900 3 N px 126 -4.554869 5 O s
10 -4.184040 1 C s 72 3.773045 3 N s
156 -2.903076 6 N px 12 -2.538231 1 C py
Vector 173 Occ=0.000000D+00 E= 3.931009D+00
MO Center= 3.2D-01, 3.7D-01, 2.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.638204 7 N s 97 3.024429 4 C s
39 -2.712319 2 O s 10 -2.103694 1 C s
12 -2.109269 1 C py 188 2.022913 7 N s
111 -1.894060 4 C dxx 226 -1.752877 10 H s
93 -1.713229 4 C s 112 -1.675033 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.955230D+00
MO Center= 1.0D+00, -4.2D-02, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.457431 4 C s 183 -1.082593 7 N pz
184 1.043887 7 N s 99 -1.013563 4 C py
155 -0.901000 6 N s 179 0.860897 7 N pz
156 0.849988 6 N px 126 0.809383 5 O s
157 0.763527 6 N py 225 -0.694595 10 H s
Vector 175 Occ=0.000000D+00 E= 4.036197D+00
MO Center= -3.6D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.714032 3 N s 184 -3.147345 7 N s
155 2.984162 6 N s 99 2.319744 4 C py
11 2.055982 1 C px 12 -2.063579 1 C py
70 -1.956368 3 N py 69 1.839709 3 N px
188 -1.830111 7 N s 97 -1.648141 4 C s
Vector 176 Occ=0.000000D+00 E= 4.052006D+00
MO Center= -9.3D-01, 9.1D-02, -8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.341354 3 N pz 67 1.244301 3 N pz
63 -0.974534 3 N pz 220 -0.676354 9 H pz
183 0.583400 7 N pz 223 0.509447 9 H pz
13 0.469026 1 C pz 187 -0.460073 7 N pz
179 -0.446393 7 N pz 115 -0.389503 4 C dyz
Vector 177 Occ=0.000000D+00 E= 4.065306D+00
MO Center= 7.8D-02, -1.2D-01, 4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.785778 1 C dxy 39 -2.004147 2 O s
226 -1.766160 10 H s 216 1.665261 9 H s
73 1.394141 3 N px 156 1.308745 6 N px
160 1.284795 6 N px 10 1.203558 1 C s
14 1.105136 1 C s 184 0.993921 7 N s
Vector 178 Occ=0.000000D+00 E= 4.101436D+00
MO Center= 8.1D-01, 1.6D-01, 1.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.180949 3 N s 158 -1.183830 6 N pz
154 1.124836 6 N pz 155 1.017291 6 N s
183 -0.871675 7 N pz 150 -0.864135 6 N pz
97 -0.826960 4 C s 156 -0.811281 6 N px
99 0.789909 4 C py 12 -0.771240 1 C py
Vector 179 Occ=0.000000D+00 E= 4.124090D+00
MO Center= 3.3D-01, 1.5D-01, 4.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.302434 7 N s 157 2.935184 6 N py
39 -2.500289 2 O s 98 -2.238596 4 C px
12 -2.111090 1 C py 70 -1.769272 3 N py
25 1.659237 1 C dxy 186 1.560412 7 N py
82 -1.242895 3 N dxx 188 1.207271 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174128D+00
MO Center= -4.7D-01, -1.0D+00, 6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.780831 4 C py 68 3.754468 3 N s
184 -3.598621 7 N s 159 3.311143 6 N s
155 3.273520 6 N s 126 -3.095472 5 O s
97 -2.866660 4 C s 188 -2.641907 7 N s
72 1.968161 3 N s 11 1.919290 1 C px
Vector 181 Occ=0.000000D+00 E= 4.218425D+00
MO Center= 4.6D-01, 1.7D-01, 7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.932760 6 N s 68 3.355505 3 N s
184 2.274084 7 N s 93 -2.080526 4 C s
69 2.028107 3 N px 156 -2.007482 6 N px
114 -1.964399 4 C dyy 111 -1.950426 4 C dxx
101 1.858234 4 C s 159 -1.796679 6 N s
Vector 182 Occ=0.000000D+00 E= 4.319604D+00
MO Center= -8.0D-02, -4.6D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.013772 3 N s 97 -3.431271 4 C s
69 2.805116 3 N px 70 -2.659890 3 N py
11 2.534591 1 C px 39 2.355407 2 O s
155 2.290638 6 N s 10 -2.200423 1 C s
72 2.023117 3 N s 98 -1.952595 4 C px
Vector 183 Occ=0.000000D+00 E= 4.329783D+00
MO Center= -3.5D-01, 2.4D-01, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.911669 4 C s 68 -4.249502 3 N s
69 -3.216105 3 N px 114 3.213229 4 C dyy
156 3.201880 6 N px 99 -2.829429 4 C py
155 -2.822269 6 N s 184 -2.156077 7 N s
11 1.822983 1 C px 39 1.579515 2 O s
Vector 184 Occ=0.000000D+00 E= 4.867332D+00
MO Center= 5.2D-02, 8.2D-03, 4.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.344386 3 N dyz 167 0.939013 6 N dyz
86 -0.905618 3 N dyz 196 0.818733 7 N dyz
173 -0.787238 6 N dyz 202 -0.711831 7 N dyz
194 0.670628 7 N dxz 200 -0.440323 7 N dxz
13 -0.230587 1 C pz 184 0.229184 7 N s
Vector 185 Occ=0.000000D+00 E= 4.900622D+00
MO Center= 1.0D+00, 9.6D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.189554 6 N dxz 194 1.048940 7 N dxz
167 -0.961038 6 N dyz 171 -0.868704 6 N dxz
200 -0.714968 7 N dxz 173 0.638595 6 N dyz
196 0.556937 7 N dyz 26 -0.463656 1 C dxz
184 -0.400601 7 N s 187 0.359259 7 N pz
Vector 186 Occ=0.000000D+00 E= 4.913944D+00
MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.771949 7 N s 6 -3.242775 1 C s
24 -2.632029 1 C dxx 27 -2.126391 1 C dyy
185 -2.047434 7 N px 181 -1.953715 7 N px
68 -1.768588 3 N s 7 -1.740150 1 C px
198 1.713930 7 N dxx 11 -1.530531 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950031D+00
MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.618513 7 N dyz 202 -1.223425 7 N dyz
194 -0.794036 7 N dxz 80 -0.617961 3 N dyz
200 0.580353 7 N dxz 28 0.553358 1 C dyz
86 0.549030 3 N dyz 187 -0.461602 7 N pz
158 0.450338 6 N pz 78 -0.376522 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.981568D+00
MO Center= -7.8D-03, 5.3D-02, 2.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.507703 1 C s 97 -3.303768 4 C s
155 2.662957 6 N s 184 -2.592095 7 N s
93 1.681328 4 C s 66 -1.435779 3 N py
95 -1.354754 4 C py 39 -1.289962 2 O s
83 -1.250300 3 N dxy 186 -1.232329 7 N py
Vector 189 Occ=0.000000D+00 E= 4.993404D+00
MO Center= 3.7D-01, 3.5D-01, 5.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.349779 6 N dyz 173 -1.096994 6 N dyz
80 -1.048259 3 N dyz 86 0.906659 3 N dyz
10 0.757764 1 C s 165 0.687318 6 N dxz
26 -0.638666 1 C dxz 171 -0.582583 6 N dxz
115 0.573815 4 C dyz 194 0.499696 7 N dxz
Vector 190 Occ=0.000000D+00 E= 5.022906D+00
MO Center= -8.4D-01, -2.6D-02, -6.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.638451 3 N dxz 84 -1.482002 3 N dxz
28 0.648692 1 C dyz 115 -0.564424 4 C dyz
80 -0.535002 3 N dyz 38 -0.509862 2 O pz
86 0.489649 3 N dyz 42 0.471506 2 O pz
34 0.422869 2 O pz 129 0.369330 5 O pz
Vector 191 Occ=0.000000D+00 E= 5.071866D+00
MO Center= 6.5D-01, 1.2D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.358456 6 N dxz 171 -1.289558 6 N dxz
194 -1.092667 7 N dxz 200 1.085461 7 N dxz
26 0.742415 1 C dxz 80 0.571889 3 N dyz
86 -0.528243 3 N dyz 78 0.506192 3 N dxz
84 -0.400825 3 N dxz 113 -0.379265 4 C dxz
Vector 192 Occ=0.000000D+00 E= 5.091271D+00
MO Center= 1.7D-01, 3.5D-01, 2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.270182 3 N s 184 3.932136 7 N s
97 -2.647546 4 C s 10 -2.467819 1 C s
188 -2.443678 7 N s 157 2.293774 6 N py
159 2.231765 6 N s 186 1.901504 7 N py
126 1.547065 5 O s 155 -1.398892 6 N s
Vector 193 Occ=0.000000D+00 E= 5.110066D+00
MO Center= -8.7D-01, -1.7D+00, 8.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.409219 2 O pz 34 -1.142819 2 O pz
42 -0.895705 2 O pz 78 0.769422 3 N dxz
84 -0.768193 3 N dxz 46 0.440301 2 O pz
17 -0.413883 1 C pz 13 0.301435 1 C pz
28 0.284616 1 C dyz 71 -0.259657 3 N pz
Vector 194 Occ=0.000000D+00 E= 5.119414D+00
MO Center= -5.5D-02, 4.8D-01, -2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.843041 1 C s 184 -2.723484 7 N s
155 -2.109393 6 N s 215 1.631450 9 H s
25 1.234436 1 C dxy 65 1.218540 3 N px
82 -1.038784 3 N dxx 185 0.971746 7 N px
97 0.962940 4 C s 98 0.858029 4 C px
Vector 195 Occ=0.000000D+00 E= 5.154511D+00
MO Center= 6.6D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.573232 3 N s 170 2.181190 6 N dxy
155 -2.060236 6 N s 157 -2.009199 6 N py
126 -1.781145 5 O s 101 -1.730381 4 C s
14 1.674461 1 C s 98 1.581924 4 C px
39 1.508490 2 O s 93 1.364174 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206107D+00
MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.490438 5 O pz 121 -1.205454 5 O pz
129 -0.886897 5 O pz 133 0.512724 5 O pz
104 -0.480802 4 C pz 171 0.464355 6 N dxz
165 -0.374263 6 N dxz 84 -0.368840 3 N dxz
78 0.306142 3 N dxz 115 -0.301120 4 C dyz
Vector 197 Occ=0.000000D+00 E= 5.228273D+00
MO Center= 1.7D-01, 2.8D-02, 5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.655137 7 N s 68 2.283397 3 N s
126 1.974762 5 O s 12 -1.941880 1 C py
170 -1.912146 6 N dxy 185 -1.822303 7 N px
83 -1.535795 3 N dxy 199 -1.510859 7 N dxy
6 -1.431078 1 C s 11 -1.394815 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277488D+00
MO Center= 7.0D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.911854 6 N s 184 -5.837834 7 N s
186 -2.423237 7 N py 39 1.964235 2 O s
12 1.941489 1 C py 159 -1.812860 6 N s
11 1.711330 1 C px 199 1.601440 7 N dxy
193 -1.325448 7 N dxy 97 -1.203158 4 C s
Vector 199 Occ=0.000000D+00 E= 5.301185D+00
MO Center= -4.7D-01, -3.9D-02, -2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.656450 6 N s 188 3.464724 7 N s
101 3.341923 4 C s 68 3.065551 3 N s
155 3.060107 6 N s 83 3.011361 3 N dxy
14 -2.883637 1 C s 99 2.222497 4 C py
93 -1.973899 4 C s 186 -1.684406 7 N py
Vector 200 Occ=0.000000D+00 E= 5.330033D+00
MO Center= 5.7D-01, 2.1D-01, 9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.262455 6 N s 184 -2.121871 7 N s
99 1.877530 4 C py 126 -1.428928 5 O s
156 -1.255399 6 N px 130 -1.017917 5 O s
159 0.991568 6 N s 98 -0.971535 4 C px
170 -0.974519 6 N dxy 112 0.962935 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.396781D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.134548 1 C s 188 -2.114502 7 N s
159 1.636380 6 N s 216 -1.351383 9 H s
14 1.316757 1 C s 73 -1.280458 3 N px
160 -1.151512 6 N px 24 -1.130460 1 C dxx
6 -1.124710 1 C s 85 1.102226 3 N dyy
Vector 202 Occ=0.000000D+00 E= 5.595033D+00
MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.550952 7 N s 155 -3.778438 6 N s
159 2.981352 6 N s 25 2.667433 1 C dxy
188 -2.664988 7 N s 180 -1.906119 7 N s
97 -1.773886 4 C s 101 -1.714668 4 C s
225 1.680558 10 H s 203 -1.467997 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.761881D+00
MO Center= -3.6D-02, 1.9D-01, 9.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.613474 7 N s 159 -2.400004 6 N s
72 2.282365 3 N s 215 2.273006 9 H s
112 -2.211290 4 C dxy 65 1.725381 3 N px
152 1.615268 6 N px 225 -1.615180 10 H s
68 -1.411985 3 N s 156 1.361129 6 N px
Vector 204 Occ=0.000000D+00 E= 5.793092D+00
MO Center= 2.3D-01, 1.2D-01, 5.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.172489 4 C s 114 -1.645145 4 C dyy
99 -1.469135 4 C py 126 1.441971 5 O s
156 1.376603 6 N px 12 1.340234 1 C py
82 1.218531 3 N dxx 226 -1.168437 10 H s
215 -1.144210 9 H s 160 1.137971 6 N px
Vector 205 Occ=0.000000D+00 E= 5.802154D+00
MO Center= -2.5D-01, -7.3D-01, 7.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.467121 7 N s 112 2.348808 4 C dxy
68 -1.893988 3 N s 159 1.737639 6 N s
69 -1.716172 3 N px 10 1.654257 1 C s
72 -1.566057 3 N s 12 1.482193 1 C py
83 -1.488574 3 N dxy 25 1.465189 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.964694D+00
MO Center= -2.1D-01, -6.0D-01, 6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.478120 6 N s 27 -2.178319 1 C dyy
68 1.958300 3 N s 7 1.594212 1 C px
184 -1.470490 7 N s 11 1.424622 1 C px
112 1.430372 4 C dxy 114 -1.419126 4 C dyy
69 1.291383 3 N px 72 1.295201 3 N s
Vector 207 Occ=0.000000D+00 E= 6.020255D+00
MO Center= -3.8D-02, 3.2D-01, 7.5D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.743702 3 N s 215 -3.670128 9 H s
225 3.174614 10 H s 155 -2.701048 6 N s
82 2.208263 3 N dxx 159 1.981890 6 N s
170 -1.930934 6 N dxy 72 -1.907477 3 N s
69 -1.708805 3 N px 156 -1.711361 6 N px
Vector 208 Occ=0.000000D+00 E= 6.284920D+00
MO Center= -5.9D-01, -1.4D+00, 9.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.546995 1 C dxy 37 -2.001069 2 O py
8 -1.573597 1 C py 27 1.439674 1 C dyy
54 -1.363011 2 O dxy 7 -1.243966 1 C px
93 1.245278 4 C s 155 -1.244490 6 N s
101 -1.170297 4 C s 33 1.132752 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614848D+00
MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.525452 4 C dyy 95 2.867033 4 C py
124 2.378884 5 O py 93 2.079922 4 C s
25 -1.781820 1 C dxy 143 -1.699397 5 O dyy
155 -1.696850 6 N s 126 -1.633444 5 O s
112 -1.518443 4 C dxy 128 1.481666 5 O py
Vector 210 Occ=0.000000D+00 E= 6.842009D+00
MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.704347 5 O dxz 142 -0.886905 5 O dxz
49 0.644108 2 O dxz 113 0.429769 4 C dxz
51 -0.396480 2 O dyz 138 0.394361 5 O dyz
55 -0.381167 2 O dxz 57 0.238616 2 O dyz
134 -0.224612 5 O dxx 144 -0.206129 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863583D+00
MO Center= -8.3D-01, -1.4D+00, 6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.636655 2 O dxz 55 -0.991492 2 O dxz
136 -0.743634 5 O dxz 51 -0.615706 2 O dyz
142 0.398449 5 O dxz 57 0.387077 2 O dyz
26 0.356560 1 C dxz 28 -0.287357 1 C dyz
52 0.268851 2 O dzz 113 -0.249699 4 C dxz
Vector 212 Occ=0.000000D+00 E= 6.911037D+00
MO Center= -3.3D-01, 2.3D+00, -2.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.421045 4 C dyy 126 -0.993449 5 O s
134 -0.932839 5 O dxx 95 0.880370 4 C py
139 0.873411 5 O dzz 112 -0.862920 4 C dxy
93 0.678000 4 C s 99 0.667929 4 C py
159 0.662814 6 N s 124 0.656512 5 O py
Vector 213 Occ=0.000000D+00 E= 6.929790D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.800572 2 O dyz 57 -1.215327 2 O dyz
49 0.776585 2 O dxz 28 -0.632141 1 C dyz
55 -0.512098 2 O dxz 26 -0.441191 1 C dxz
42 -0.342654 2 O pz 84 0.280702 3 N dxz
138 -0.192158 5 O dyz 136 0.189735 5 O dxz
Vector 214 Occ=0.000000D+00 E= 7.086720D+00
MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.909983 5 O dyz 144 -1.419787 5 O dyz
115 -1.001054 4 C dyz 129 0.529362 5 O pz
136 -0.328413 5 O dxz 135 -0.296623 5 O dxy
171 0.270058 6 N dxz 142 0.245809 5 O dxz
84 -0.244032 3 N dxz 139 -0.241266 5 O dzz
Vector 215 Occ=0.000000D+00 E= 7.182652D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.551041 2 O s 40 1.901771 2 O px
27 -1.663705 1 C dyy 205 -1.604025 8 H s
184 1.479075 7 N s 47 -1.076801 2 O dxx
25 1.036524 1 C dxy 6 -1.016221 1 C s
159 -1.005668 6 N s 58 -0.954769 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.295160D+00
MO Center= -6.9D-01, -4.4D-01, -1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.150499 2 O s 126 3.110495 5 O s
41 1.484149 2 O py 128 -1.448719 5 O py
159 -1.452439 6 N s 24 -1.374984 1 C dxx
111 -1.281862 4 C dxx 114 -1.269514 4 C dyy
6 -1.160187 1 C s 25 -1.122377 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.309471D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.674554 4 C dxy 135 -1.820150 5 O dxy
141 1.735465 5 O dxy 127 -1.009940 5 O px
184 -0.992208 7 N s 159 0.742333 6 N s
151 0.676339 6 N s 39 -0.666383 2 O s
111 -0.595188 4 C dxx 64 -0.589464 3 N s
Vector 218 Occ=0.000000D+00 E= 7.361948D+00
MO Center= -6.0D-01, 2.4D-01, -7.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.954382 5 O s 39 5.451203 2 O s
99 2.743954 4 C py 114 2.667782 4 C dyy
12 2.560269 1 C py 128 2.540251 5 O py
184 -1.729677 7 N s 93 1.499306 4 C s
24 -1.473279 1 C dxx 111 1.349979 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.445701D+00
MO Center= -8.9D-01, -1.8D+00, 8.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.172815 7 N s 126 2.910018 5 O s
159 -2.723965 6 N s 101 2.586230 4 C s
41 -2.479547 2 O py 54 -2.280400 2 O dxy
11 -2.250352 1 C px 14 -2.226606 1 C s
184 2.095862 7 N s 48 1.978626 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782961D+00
MO Center= -2.8D-01, -7.7D-01, 7.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.244069 1 C s 6 5.559212 1 C s
97 3.562062 4 C s 18 -3.076854 1 C dxx
23 -3.078080 1 C dzz 21 -3.042568 1 C dyy
24 -2.962577 1 C dxx 27 -2.927027 1 C dyy
29 -2.895752 1 C dzz 93 1.785655 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874789D+00
MO Center= -1.3D-01, 1.1D+00, -8.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.040398 4 C s 93 5.446688 4 C s
159 -3.591653 6 N s 114 -3.204204 4 C dyy
188 3.110639 7 N s 108 -3.054622 4 C dyy
110 -3.015595 4 C dzz 105 -2.984894 4 C dxx
116 -2.843912 4 C dzz 111 -2.789754 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273217D+01
MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.230621 7 N s 155 -5.933994 6 N s
188 -5.061767 7 N s 180 4.958111 7 N s
159 4.480120 6 N s 151 -3.792896 6 N s
14 2.718101 1 C s 197 -2.523599 7 N dzz
192 -2.509760 7 N dxx 195 -2.451513 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281817D+01
MO Center= -9.9D-01, 1.7D-01, -1.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.743981 3 N s 64 6.416863 3 N s
81 -3.281335 3 N dzz 79 -3.235900 3 N dyy
76 -3.208245 3 N dxx 82 -3.058648 3 N dxx
85 -2.971853 3 N dyy 87 -2.830983 3 N dzz
72 -1.996789 3 N s 60 -1.887215 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288469D+01
MO Center= 1.0D+00, 4.4D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.386013 6 N s 151 5.245593 6 N s
180 4.576602 7 N s 184 3.906962 7 N s
166 -2.567747 6 N dyy 168 -2.524495 6 N dzz
163 -2.482865 6 N dxx 172 -2.201899 6 N dyy
169 -2.133177 6 N dxx 195 -2.118917 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767298D+01
MO Center= -8.6D-01, -1.6D+00, 7.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.186064 2 O s 39 6.169551 2 O s
47 -3.119449 2 O dxx 50 -3.111682 2 O dyy
52 -3.126694 2 O dzz 122 2.781366 5 O s
56 -2.645031 2 O dyy 58 -2.624289 2 O dzz
43 -2.603173 2 O s 53 -2.613509 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777656D+01
MO Center= -4.1D-01, 1.9D+00, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.994356 5 O s 122 6.948324 5 O s
39 -3.203320 2 O s 137 -3.132986 5 O dyy
134 -3.111797 5 O dxx 139 -3.118586 5 O dzz
99 -3.047584 4 C py 140 -2.781291 5 O dxx
145 -2.767434 5 O dzz 155 -2.716164 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579754D+01
MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.443593 4 C s 93 5.110579 4 C s
89 -4.524891 4 C s 159 -4.017962 6 N s
111 -3.374932 4 C dxx 116 -3.364306 4 C dzz
114 -3.269587 4 C dyy 188 3.243335 7 N s
110 -2.851825 4 C dzz 105 -2.758066 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588099D+01
MO Center= -2.9D-01, -8.9D-01, 8.0D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.870966 1 C s 6 5.276835 1 C s
2 -4.536517 1 C s 97 3.436548 4 C s
29 -3.339338 1 C dzz 27 -3.238796 1 C dyy
24 -3.170744 1 C dxx 23 -2.862803 1 C dzz
18 -2.742837 1 C dxx 21 -2.729432 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.025040D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.952050 7 N s 180 4.264449 7 N s
188 -3.757331 7 N s 176 -3.551764 7 N s
68 3.304630 3 N s 155 3.102735 6 N s
151 2.561996 6 N s 201 -2.210973 7 N dyy
203 -2.150685 7 N dzz 175 2.114095 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118429D+01
MO Center= 7.3D-01, 4.7D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.232182 6 N s 184 -6.924611 7 N s
188 5.250978 7 N s 159 -4.848980 6 N s
68 4.056461 3 N s 147 -3.202932 6 N s
151 3.116228 6 N s 180 -2.748884 7 N s
176 2.658686 7 N s 14 -2.599357 1 C s
Vector 231 Occ=0.000000D+00 E= 5.137204D+01
MO Center= -4.0D-01, 2.9D-01, -3.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.043303 3 N s 155 -4.552273 6 N s
64 4.083848 3 N s 159 4.089901 6 N s
60 -3.819183 3 N s 72 -2.893462 3 N s
82 -2.899387 3 N dxx 85 -2.713216 3 N dyy
151 -2.596760 6 N s 87 -2.532470 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707470D+01
MO Center= -5.8D-01, 6.0D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.728710 5 O s 122 3.968857 5 O s
39 3.641990 2 O s 35 3.367602 2 O s
118 -3.365708 5 O s 31 -2.744730 2 O s
117 2.106232 5 O s 43 -1.982986 2 O s
140 -1.983736 5 O dxx 145 -1.980346 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741840D+01
MO Center= -7.0D-01, -3.3D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.895399 5 O s 39 5.850037 2 O s
35 3.967710 2 O s 31 -3.393168 2 O s
184 -3.077720 7 N s 122 -3.061017 5 O s
118 2.757765 5 O s 99 2.732752 4 C py
155 2.580061 6 N s 30 2.112338 2 O s
center of mass
--------------
x = -0.19997845 y = 0.11199492 z = 0.02476098
moments of inertia (a.u.)
------------------
795.330776031877 -71.544164933584 -23.897804533202
-71.544164933584 249.677283343662 65.945268648453
-23.897804533202 65.945268648453 1026.258972837835
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.046372 5.163419 5.163419 -10.373210
1 0 1 0 -1.299523 -2.757945 -2.757945 4.216366
1 0 0 1 0.093142 -0.656916 -0.656916 1.406973
2 2 0 0 -25.481417 -80.915750 -80.915750 136.350082
2 1 1 0 2.273644 -18.224858 -18.224858 38.723361
2 1 0 1 0.239755 -6.355326 -6.355326 12.950406
2 0 2 0 -33.159107 -221.556919 -221.556919 409.954730
2 0 1 1 0.472280 17.235366 17.235366 -33.998451
2 0 0 2 -30.172065 -17.577869 -17.577869 4.983673
Line search:
step= 1.00 grad=-2.7D-06 hess= 1.0D-06 energy= -392.709156 mode=accept
new step= 1.00 predicted energy= -392.709156
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 26
--------
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.29735496 -0.97342835 0.08625111
2 O 8.0000 -0.92848788 -2.14669574 0.11589970
3 N 7.0000 -1.00618644 0.17329798 -0.10622226
4 C 6.0000 -0.10024093 1.24488412 -0.09814969
5 O 8.0000 -0.33439889 2.41877266 -0.24808141
6 N 7.0000 1.08339183 0.59991946 0.12398597
7 N 7.0000 0.96278033 -0.77836081 0.22584534
8 H 1.0000 -0.26945303 -2.83461072 0.26249732
9 H 1.0000 -1.99744054 0.26143689 -0.24254339
10 H 1.0000 1.98639643 1.03503262 0.14816612
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.7939719047
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3732096707 4.2163664959 1.4069731579
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2560.2
Time prior to 1st pass: 2560.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7091559494 -6.96D+02 6.19D-06 1.53D-06 2567.6
d= 0,ls=0.0,diis 2 -392.7091557486 2.01D-07 3.71D-06 3.58D-06 2574.6
Total DFT energy = -392.709155748578
One electron energy = -1134.688404973082
Coulomb energy = 489.010070761675
Exchange-Corr. energy = -49.824793441839
Nuclear repulsion energy = 302.793971904668
Numeric. integr. density = 51.999986628741
Total iterative time = 14.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970455D+01
MO Center= -9.3D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025285 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960210D+01
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464456 5 O s
126 0.029990 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482379D+01
MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458878 6 N s
155 0.039790 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481977D+01
MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458888 3 N s
68 0.038250 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479211D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458861 7 N s
184 0.041111 7 N s 188 -0.029095 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069530D+01
MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453216 1 C s
10 0.070011 1 C s 6 0.028084 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069092D+01
MO Center= -1.0D-01, 1.2D+00, -9.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566502 4 C s 89 0.453284 4 C s
97 0.068588 4 C s 93 0.026716 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260610D+00
MO Center= -4.7D-01, -1.4D+00, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404373 2 O s 39 0.250193 2 O s
6 0.212024 1 C s 64 0.154108 3 N s
180 0.142938 7 N s 31 -0.138053 2 O s
151 0.129307 6 N s 10 0.099499 1 C s
93 0.091128 4 C s 2 -0.088596 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209615D+00
MO Center= -1.2D-01, 1.4D-01, 3.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.274265 2 O s 151 -0.231230 6 N s
122 -0.223282 5 O s 93 -0.209184 4 C s
39 0.198367 2 O s 126 -0.172693 5 O s
64 -0.165051 3 N s 180 -0.130927 7 N s
97 -0.096355 4 C s 31 -0.093668 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147439D+00
MO Center= -3.0D-02, 1.2D+00, -8.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397165 5 O s 126 0.263969 5 O s
180 -0.198303 7 N s 151 -0.163455 6 N s
118 -0.136775 5 O s 35 0.125121 2 O s
93 0.115819 4 C s 95 0.113646 4 C py
91 0.096413 4 C py 6 -0.089195 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047857D+00
MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419539 3 N s 151 -0.234913 6 N s
68 0.183953 3 N s 180 -0.172892 7 N s
60 -0.144106 3 N s 155 -0.124511 6 N s
184 -0.098515 7 N s 59 -0.092838 3 N s
147 0.082840 6 N s 6 0.074986 1 C s
Vector 12 Occ=2.000000D+00 E=-9.401677D-01
MO Center= 5.3D-01, 3.5D-03, 9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301648 6 N s 180 -0.297785 7 N s
6 -0.216454 1 C s 122 -0.139942 5 O s
155 0.139284 6 N s 93 0.135448 4 C s
184 -0.119367 7 N s 35 0.112422 2 O s
147 -0.101302 6 N s 176 0.100436 7 N s
Vector 13 Occ=2.000000D+00 E=-7.758237D-01
MO Center= -2.0D-01, -3.7D-01, 4.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.214119 4 C s 37 -0.177767 2 O py
66 0.153518 3 N py 152 -0.141365 6 N px
6 -0.135120 1 C s 7 0.129804 1 C px
33 -0.119721 2 O py 225 -0.117783 10 H s
41 -0.116848 2 O py 151 -0.114776 6 N s
Vector 14 Occ=2.000000D+00 E=-7.560413D-01
MO Center= -3.0D-01, -1.7D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.238937 1 C s 180 -0.168204 7 N s
65 0.155155 3 N px 93 0.149838 4 C s
215 -0.144712 9 H s 37 0.143478 2 O py
64 -0.139116 3 N s 152 -0.128152 6 N px
68 -0.115334 3 N s 153 0.114118 6 N py
Vector 15 Occ=2.000000D+00 E=-6.630982D-01
MO Center= -2.9D-01, -4.2D-01, 3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197892 1 C py 66 -0.156170 3 N py
93 -0.149884 4 C s 182 0.147598 7 N py
153 -0.143557 6 N py 4 0.128272 1 C py
37 -0.127765 2 O py 65 0.128227 3 N px
126 0.124344 5 O s 215 -0.120954 9 H s
Vector 16 Occ=2.000000D+00 E=-6.349435D-01
MO Center= -1.2D-01, -6.5D-01, 7.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.215110 2 O py 153 -0.162283 6 N py
66 0.147076 3 N py 33 0.144601 2 O py
41 0.143599 2 O py 205 -0.133707 8 H s
8 -0.125513 1 C py 93 0.114386 4 C s
94 -0.113252 4 C px 149 -0.106415 6 N py
Vector 17 Occ=2.000000D+00 E=-5.982132D-01
MO Center= 5.6D-03, 3.8D-01, -8.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.216150 6 N px 65 0.200981 3 N px
94 -0.159178 4 C px 225 0.153923 10 H s
148 0.144701 6 N px 215 -0.140942 9 H s
61 0.133207 3 N px 156 0.115785 6 N px
90 -0.106646 4 C px 224 0.106364 10 H s
Vector 18 Occ=2.000000D+00 E=-5.948535D-01
MO Center= -9.1D-02, -6.6D-02, 3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.165457 1 C pz 67 0.159723 3 N pz
38 0.140780 2 O pz 154 0.136932 6 N pz
71 0.126678 3 N pz 183 0.125495 7 N pz
42 0.121049 2 O pz 96 0.113563 4 C pz
94 -0.111660 4 C px 152 0.106851 6 N px
Vector 19 Occ=2.000000D+00 E=-5.334360D-01
MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265517 5 O s 124 0.251563 5 O py
36 0.223125 2 O px 122 0.206224 5 O s
120 0.178150 5 O py 95 -0.174397 4 C py
40 0.173441 2 O px 128 0.159983 5 O py
32 0.152154 2 O px 93 -0.146397 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119104D-01
MO Center= -4.2D-01, -4.6D-01, 2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.285949 2 O pz 42 0.251898 2 O pz
34 0.190911 2 O pz 96 -0.174179 4 C pz
125 -0.156262 5 O pz 154 -0.135016 6 N pz
129 -0.131613 5 O pz 9 0.121072 1 C pz
158 -0.114712 6 N pz 92 -0.109614 4 C pz
Vector 21 Occ=2.000000D+00 E=-5.111356D-01
MO Center= -4.4D-01, -2.7D-01, -8.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.254390 2 O px 39 -0.199278 2 O s
40 0.197574 2 O px 124 -0.187767 5 O py
32 0.173538 2 O px 126 -0.152290 5 O s
120 -0.133353 5 O py 122 -0.131261 5 O s
7 -0.127704 1 C px 35 -0.127690 2 O s
Vector 22 Occ=2.000000D+00 E=-4.295269D-01
MO Center= 2.0D-01, 4.1D-01, 1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.225433 5 O pz 183 -0.217501 7 N pz
129 0.191315 5 O pz 154 -0.183285 6 N pz
187 -0.178749 7 N pz 38 0.159176 2 O pz
158 -0.154220 6 N pz 121 0.150957 5 O pz
42 0.146237 2 O pz 179 -0.140570 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.258799D-01
MO Center= 7.9D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253597 7 N s 181 0.252967 7 N px
185 0.214342 7 N px 184 0.212516 7 N s
177 0.177725 7 N px 182 -0.173006 7 N py
186 -0.152406 7 N py 6 -0.140944 1 C s
123 0.138300 5 O px 151 -0.129385 6 N s
Vector 24 Occ=2.000000D+00 E=-3.943384D-01
MO Center= -5.3D-01, 9.7D-02, -3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323253 3 N pz 71 0.295699 3 N pz
63 0.207622 3 N pz 38 -0.174552 2 O pz
154 -0.175117 6 N pz 42 -0.163730 2 O pz
158 -0.160243 6 N pz 125 -0.133426 5 O pz
34 -0.116747 2 O pz 129 -0.115195 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.570401D-01
MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.364569 5 O px 127 0.331506 5 O px
119 0.247472 5 O px 184 -0.146690 7 N s
112 0.143985 4 C dxy 159 -0.144495 6 N s
66 0.127881 3 N py 182 0.108001 7 N py
153 -0.093845 6 N py 152 0.089637 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906411D-01
MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245075 6 N pz 154 0.236332 6 N pz
183 -0.228735 7 N pz 187 -0.225059 7 N pz
125 -0.215208 5 O pz 129 -0.199692 5 O pz
9 -0.164403 1 C pz 13 -0.155892 1 C pz
150 0.154305 6 N pz 179 -0.150633 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.156764D-02
MO Center= -6.8D-01, -2.3D+00, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.841317 4 C s 207 -1.717429 8 H s
188 1.538729 7 N s 16 -1.476691 1 C py
14 -1.424474 1 C s 72 1.225994 3 N s
217 -0.969875 9 H s 103 -0.608366 4 C py
73 -0.456576 3 N px 227 -0.444577 10 H s
Vector 28 Occ=0.000000D+00 E= 6.616608D-03
MO Center= 2.9D-01, -3.9D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.598060 8 H s 227 -1.490207 10 H s
217 -1.317234 9 H s 16 1.079345 1 C py
188 1.003401 7 N s 160 0.706994 6 N px
161 0.530088 6 N py 226 -0.526422 10 H s
73 -0.474517 3 N px 130 0.459153 5 O s
Vector 29 Occ=0.000000D+00 E= 1.166980D-02
MO Center= 1.8D-01, 4.5D-01, -3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.197149 9 H s 227 -2.178870 10 H s
188 1.987334 7 N s 14 -1.608096 1 C s
160 1.576737 6 N px 73 1.556070 3 N px
101 1.519664 4 C s 159 -1.500804 6 N s
16 -0.954380 1 C py 216 0.782076 9 H s
Vector 30 Occ=0.000000D+00 E= 4.195056D-02
MO Center= -3.0D-01, -3.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.599552 1 C pz 104 0.974663 4 C pz
75 -0.740678 3 N pz 191 -0.443028 7 N pz
160 0.337887 6 N px 16 0.317243 1 C py
162 -0.237267 6 N pz 46 -0.232302 2 O pz
133 -0.219478 5 O pz 97 0.207503 4 C s
Vector 31 Occ=0.000000D+00 E= 5.160565D-02
MO Center= -8.0D-02, -3.9D-02, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.386561 1 C s 101 5.031850 4 C s
72 -3.451063 3 N s 188 -3.166669 7 N s
97 1.914747 4 C s 10 1.873447 1 C s
217 -1.658332 9 H s 227 -1.583965 10 H s
73 -1.467653 3 N px 159 -1.467466 6 N s
Vector 32 Occ=0.000000D+00 E= 5.991416D-02
MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.713888 4 C py 101 3.693775 4 C s
16 -3.018573 1 C py 159 -2.672153 6 N s
72 -2.388784 3 N s 15 -2.291093 1 C px
130 2.156144 5 O s 43 -2.090651 2 O s
207 -1.940702 8 H s 10 1.471447 1 C s
Vector 33 Occ=0.000000D+00 E= 6.227279D-02
MO Center= 3.9D-01, -3.6D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.964284 7 N s 15 -4.343611 1 C px
159 -2.840039 6 N s 72 -2.234801 3 N s
16 2.069000 1 C py 101 1.822217 4 C s
102 1.731604 4 C px 217 -1.638558 9 H s
130 -1.551895 5 O s 207 1.285842 8 H s
Vector 34 Occ=0.000000D+00 E= 7.022061D-02
MO Center= 2.0D-01, -4.1D-01, 9.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.673550 1 C pz 191 -0.562205 7 N pz
187 -0.375205 7 N pz 104 0.366867 4 C pz
162 0.344342 6 N pz 9 0.328716 1 C pz
100 -0.268979 4 C pz 75 -0.259244 3 N pz
183 -0.243431 7 N pz 5 0.211965 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.417674D-02
MO Center= -3.7D-01, 3.6D-01, -3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.071102 1 C pz 104 -1.751464 4 C pz
191 -0.768437 7 N pz 100 0.465212 4 C pz
160 -0.436245 6 N px 162 0.435846 6 N pz
46 -0.386918 2 O pz 75 -0.361619 3 N pz
133 0.293023 5 O pz 226 0.258795 10 H s
Vector 36 Occ=0.000000D+00 E= 9.178987D-02
MO Center= -2.7D-01, 9.6D-01, -8.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.838074 4 C pz 17 -0.925474 1 C pz
162 -0.739400 6 N pz 133 -0.657403 5 O pz
100 0.604847 4 C pz 75 -0.530723 3 N pz
191 0.498304 7 N pz 13 0.323260 1 C pz
96 0.289223 4 C pz 71 -0.239355 3 N pz
Vector 37 Occ=0.000000D+00 E= 9.637476D-02
MO Center= 2.4D-02, -7.9D-01, 9.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.199612 7 N s 72 6.658450 3 N s
14 5.212934 1 C s 159 4.650645 6 N s
16 -4.491714 1 C py 101 -3.761934 4 C s
207 -3.725969 8 H s 103 3.485915 4 C py
43 -3.049469 2 O s 102 2.913896 4 C px
Vector 38 Occ=0.000000D+00 E= 1.088703D-01
MO Center= -1.4D-01, 9.5D-01, -6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.510324 6 N s 14 8.345157 1 C s
101 -7.773390 4 C s 102 -6.489118 4 C px
72 -3.412663 3 N s 227 3.121074 10 H s
103 3.049135 4 C py 217 -3.022534 9 H s
188 -2.674768 7 N s 15 -2.374446 1 C px
Vector 39 Occ=0.000000D+00 E= 1.178072D-01
MO Center= 7.8D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.164363 4 C s 14 -17.339121 1 C s
188 11.919873 7 N s 16 -10.588790 1 C py
159 -8.513720 6 N s 103 -7.778980 4 C py
207 -3.205172 8 H s 74 -2.796712 3 N py
190 2.720103 7 N py 161 2.615666 6 N py
Vector 40 Occ=0.000000D+00 E= 1.366155D-01
MO Center= -2.5D-02, 1.6D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.632241 6 N s 188 -2.540567 7 N s
14 2.326103 1 C s 73 -2.326296 3 N px
16 2.302272 1 C py 101 -2.143885 4 C s
72 -1.775071 3 N s 160 -1.501806 6 N px
217 -1.454115 9 H s 161 -1.437667 6 N py
Vector 41 Occ=0.000000D+00 E= 1.380844D-01
MO Center= -2.4D+00, 1.7D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.199889 6 N s 14 8.969682 1 C s
16 7.024905 1 C py 101 -7.011911 4 C s
73 -6.090890 3 N px 188 -5.675657 7 N s
217 -4.835208 9 H s 72 -4.800285 3 N s
103 3.217554 4 C py 160 -3.093265 6 N px
Vector 42 Occ=0.000000D+00 E= 1.439718D-01
MO Center= 1.1D+00, 4.9D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.246188 1 C s 188 7.245951 7 N s
159 -6.506288 6 N s 161 5.171044 6 N py
101 -4.293040 4 C s 190 3.693716 7 N py
160 3.597854 6 N px 227 -2.514866 10 H s
72 2.353296 3 N s 74 1.858077 3 N py
Vector 43 Occ=0.000000D+00 E= 1.527750D-01
MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.224249 7 N s 159 -6.912733 6 N s
160 -4.407651 6 N px 190 4.254560 7 N py
227 3.414604 10 H s 73 -3.344721 3 N px
101 -2.969170 4 C s 161 2.593022 6 N py
16 -1.967824 1 C py 97 -1.917843 4 C s
Vector 44 Occ=0.000000D+00 E= 1.726430D-01
MO Center= -3.9D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.927368 4 C s 16 -12.268408 1 C py
14 -9.664929 1 C s 159 -6.688260 6 N s
10 5.268539 1 C s 103 -5.148102 4 C py
188 4.728686 7 N s 207 -4.050539 8 H s
190 3.707947 7 N py 160 -2.478838 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854007D-01
MO Center= 3.8D-01, -5.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.719730 4 C s 97 -3.331590 4 C s
15 -2.634875 1 C px 188 -2.474124 7 N s
189 2.409075 7 N px 103 -2.354654 4 C py
160 -2.144647 6 N px 72 -1.993050 3 N s
190 -1.999688 7 N py 43 -1.981135 2 O s
Vector 46 Occ=0.000000D+00 E= 2.001966D-01
MO Center= 9.0D-02, 3.8D-02, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.394170 4 C s 159 -6.318943 6 N s
72 -6.122821 3 N s 16 -5.396953 1 C py
14 -4.453569 1 C s 97 4.291148 4 C s
103 -3.990240 4 C py 188 1.970721 7 N s
73 -1.762019 3 N px 162 1.568584 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.009435D-01
MO Center= -1.7D-01, 3.4D-01, 9.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.361839 4 C s 16 -4.594303 1 C py
72 -4.504499 3 N s 159 -4.341427 6 N s
14 -4.076738 1 C s 103 -2.933702 4 C py
97 2.821237 4 C s 104 1.755033 4 C pz
75 -1.697494 3 N pz 162 -1.595565 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.078852D-01
MO Center= 6.5D-01, -8.0D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.856683 7 N pz 162 -2.145955 6 N pz
17 -1.167525 1 C pz 75 0.859833 3 N pz
46 -0.685600 2 O pz 159 0.660013 6 N s
187 -0.588278 7 N pz 189 -0.426209 7 N px
104 0.399565 4 C pz 188 -0.341721 7 N s
Vector 49 Occ=0.000000D+00 E= 2.179459D-01
MO Center= 1.4D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.877429 1 C s 72 -8.805861 3 N s
16 6.055494 1 C py 188 -4.143579 7 N s
10 4.096259 1 C s 97 3.779995 4 C s
101 -3.506580 4 C s 206 2.987731 8 H s
159 -2.750011 6 N s 184 1.871195 7 N s
Vector 50 Occ=0.000000D+00 E= 2.294374D-01
MO Center= -5.0D-01, 1.0D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.195314 1 C s 16 5.371075 1 C py
74 5.387028 3 N py 15 -3.842827 1 C px
102 3.578237 4 C px 101 -3.193752 4 C s
190 -3.060938 7 N py 160 2.803458 6 N px
159 -2.416748 6 N s 161 -2.309164 6 N py
Vector 51 Occ=0.000000D+00 E= 2.425365D-01
MO Center= -1.8D-01, -4.3D-01, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.526786 6 N s 101 -11.623693 4 C s
14 8.844001 1 C s 72 -8.172018 3 N s
16 7.336664 1 C py 190 -6.267568 7 N py
188 -4.862304 7 N s 74 4.270429 3 N py
15 -3.853239 1 C px 43 -3.592540 2 O s
Vector 52 Occ=0.000000D+00 E= 2.481972D-01
MO Center= -1.2D-01, -9.4D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.524116 1 C s 16 8.032169 1 C py
101 -7.895129 4 C s 161 6.243035 6 N py
188 6.050258 7 N s 10 5.783761 1 C s
72 -5.645062 3 N s 159 -4.299261 6 N s
73 -2.985187 3 N px 97 2.770779 4 C s
Vector 53 Occ=0.000000D+00 E= 2.507020D-01
MO Center= -6.3D-01, -1.2D+00, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.754265 1 C pz 46 -1.976208 2 O pz
14 1.859829 1 C s 101 -1.602126 4 C s
191 -1.601982 7 N pz 16 1.557702 1 C py
75 -1.289746 3 N pz 72 -1.140514 3 N s
10 0.815141 1 C s 133 -0.605526 5 O pz
Vector 54 Occ=0.000000D+00 E= 2.700837D-01
MO Center= -3.6D-02, 2.4D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.627576 1 C s 159 6.145741 6 N s
188 -5.756928 7 N s 73 -4.656121 3 N px
216 -4.223325 9 H s 226 -3.891769 10 H s
10 3.678355 1 C s 74 3.462863 3 N py
97 2.543076 4 C s 101 -2.533617 4 C s
Vector 55 Occ=0.000000D+00 E= 2.819526D-01
MO Center= -6.5D-02, 2.7D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.992856 7 N s 14 10.562557 1 C s
101 -9.064576 4 C s 226 4.390373 10 H s
74 4.330035 3 N py 160 -4.067597 6 N px
43 -3.976999 2 O s 73 3.990219 3 N px
216 3.743314 9 H s 161 -3.530521 6 N py
Vector 56 Occ=0.000000D+00 E= 2.935214D-01
MO Center= 4.8D-02, -5.6D-02, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.412633 7 N s 72 -12.286689 3 N s
161 8.912486 6 N py 159 -8.220911 6 N s
216 6.037401 9 H s 73 5.192391 3 N px
101 -5.139065 4 C s 190 5.070085 7 N py
102 -4.825819 4 C px 14 4.221198 1 C s
Vector 57 Occ=0.000000D+00 E= 3.041845D-01
MO Center= -6.1D-01, -4.3D-01, 1.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.886230 6 N s 188 -7.272644 7 N s
72 6.056143 3 N s 101 -4.127593 4 C s
160 -3.408062 6 N px 16 -2.873819 1 C py
45 -2.699150 2 O py 206 -2.362857 8 H s
130 -2.290781 5 O s 189 2.130725 7 N px
Vector 58 Occ=0.000000D+00 E= 3.187257D-01
MO Center= 6.1D-02, 4.4D-01, 8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.979540 7 N s 159 15.623316 6 N s
190 -8.572333 7 N py 101 7.828418 4 C s
14 -6.464653 1 C s 206 -4.587058 8 H s
103 -4.154658 4 C py 43 3.991718 2 O s
161 -3.943707 6 N py 97 3.618293 4 C s
Vector 59 Occ=0.000000D+00 E= 3.206878D-01
MO Center= -3.3D-01, 1.7D+00, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.007885 4 C pz 188 2.940530 7 N s
159 -2.537849 6 N s 133 -2.450726 5 O pz
17 -2.251112 1 C pz 190 1.503583 7 N py
162 -1.358123 6 N pz 46 1.198889 2 O pz
101 -1.137163 4 C s 191 0.977461 7 N pz
Vector 60 Occ=0.000000D+00 E= 3.355288D-01
MO Center= 3.2D-02, 9.5D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.009081 1 C s 101 -13.051548 4 C s
188 -7.841841 7 N s 72 6.017669 3 N s
73 5.766716 3 N px 103 5.454754 4 C py
16 5.222319 1 C py 97 -3.925541 4 C s
161 3.115041 6 N py 216 3.097600 9 H s
Vector 61 Occ=0.000000D+00 E= 3.398538D-01
MO Center= -4.6D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.864963 6 N s 188 -31.503877 7 N s
14 17.392512 1 C s 101 -17.304311 4 C s
190 -9.678728 7 N py 103 8.570897 4 C py
161 -7.591689 6 N py 97 -6.099361 4 C s
16 5.779004 1 C py 73 4.408152 3 N px
Vector 62 Occ=0.000000D+00 E= 3.497013D-01
MO Center= 2.1D-02, 1.1D+00, -6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.156318 6 N s 188 -13.973258 7 N s
14 9.935503 1 C s 101 -9.809346 4 C s
160 -8.993805 6 N px 73 -7.755130 3 N px
161 -5.924609 6 N py 72 -5.712220 3 N s
103 5.574691 4 C py 16 4.732045 1 C py
Vector 63 Occ=0.000000D+00 E= 3.645519D-01
MO Center= 1.1D-02, 3.6D-01, 3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.313893 6 N s 188 -22.901483 7 N s
101 -20.679071 4 C s 14 18.265875 1 C s
16 15.537952 1 C py 72 -11.665152 3 N s
190 -10.794719 7 N py 161 -9.174094 6 N py
103 8.088476 4 C py 130 7.004971 5 O s
Vector 64 Occ=0.000000D+00 E= 3.762968D-01
MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.045144 7 N s 43 -13.233557 2 O s
101 10.023405 4 C s 159 -9.536260 6 N s
16 -6.741553 1 C py 97 5.703521 4 C s
160 5.328921 6 N px 14 -4.185302 1 C s
161 4.136216 6 N py 74 -3.962650 3 N py
Vector 65 Occ=0.000000D+00 E= 3.880230D-01
MO Center= 3.5D-02, -2.7D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.231401 4 C s 16 -9.056437 1 C py
160 -8.126213 6 N px 14 -6.634533 1 C s
188 6.422800 7 N s 159 -5.920228 6 N s
190 5.713260 7 N py 226 5.612734 10 H s
72 -5.501270 3 N s 10 5.412859 1 C s
Vector 66 Occ=0.000000D+00 E= 4.035168D-01
MO Center= -6.4D-01, 1.2D+00, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.079715 5 O s 188 -10.089144 7 N s
74 -6.493138 3 N py 161 -5.023845 6 N py
159 4.707016 6 N s 132 -4.304378 5 O py
97 -4.227170 4 C s 101 -3.399380 4 C s
190 -3.281621 7 N py 45 -3.093787 2 O py
Vector 67 Occ=0.000000D+00 E= 4.761685D-01
MO Center= -4.6D-01, -3.4D-03, -3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.904385 6 N s 101 -7.753018 4 C s
216 -6.568780 9 H s 73 -5.490882 3 N px
16 4.951570 1 C py 188 -4.825210 7 N s
130 4.252693 5 O s 14 4.057648 1 C s
12 3.438773 1 C py 43 3.093795 2 O s
Vector 68 Occ=0.000000D+00 E= 5.057329D-01
MO Center= -3.8D-02, 3.1D-01, -1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.094766 6 N s 188 -12.899306 7 N s
97 -11.444475 4 C s 101 -9.806343 4 C s
14 7.801759 1 C s 10 7.532686 1 C s
190 -5.376861 7 N py 130 4.332546 5 O s
74 3.898638 3 N py 226 -3.877477 10 H s
Vector 69 Occ=0.000000D+00 E= 5.217798D-01
MO Center= -2.5D-01, -6.9D-01, 5.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.606488 6 N s 10 6.092657 1 C s
97 -4.731312 4 C s 188 -4.511032 7 N s
206 -3.385114 8 H s 16 -3.057540 1 C py
130 2.508507 5 O s 43 -2.485839 2 O s
101 2.449533 4 C s 190 -2.412403 7 N py
Vector 70 Occ=0.000000D+00 E= 5.368388D-01
MO Center= -1.2D-01, -1.6D-02, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.305926 4 C s 159 -4.578251 6 N s
10 3.280680 1 C s 101 3.170610 4 C s
72 -3.024557 3 N s 188 2.062469 7 N s
190 1.627650 7 N py 93 -1.562277 4 C s
11 1.436758 1 C px 184 -1.319395 7 N s
Vector 71 Occ=0.000000D+00 E= 5.603782D-01
MO Center= 1.4D-02, -6.8D-01, 3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.224248 1 C s 97 11.935179 4 C s
14 5.972165 1 C s 101 5.444320 4 C s
188 -5.285859 7 N s 6 -4.998340 1 C s
72 -4.820358 3 N s 43 -4.473907 2 O s
73 -4.394975 3 N px 184 -4.171232 7 N s
Vector 72 Occ=0.000000D+00 E= 5.793997D-01
MO Center= -3.4D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.815003 3 N s 10 11.901532 1 C s
14 9.558974 1 C s 68 -6.200880 3 N s
16 5.840701 1 C py 206 5.630426 8 H s
74 4.707076 3 N py 12 4.579555 1 C py
97 4.174359 4 C s 216 3.695940 9 H s
Vector 73 Occ=0.000000D+00 E= 6.007989D-01
MO Center= -2.7D-01, 9.1D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.469359 7 N s 14 -2.322358 1 C s
10 -2.210481 1 C s 159 -2.159194 6 N s
72 1.886472 3 N s 100 -1.773221 4 C pz
190 1.477910 7 N py 16 -1.435804 1 C py
68 1.428836 3 N s 101 1.430712 4 C s
Vector 74 Occ=0.000000D+00 E= 6.078743D-01
MO Center= 5.5D-01, -3.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.120129 7 N s 72 8.809061 3 N s
68 6.840626 3 N s 14 -6.606924 1 C s
16 -5.518598 1 C py 99 5.344211 4 C py
159 -5.234653 6 N s 190 5.054123 7 N py
130 -4.999757 5 O s 101 4.658026 4 C s
Vector 75 Occ=0.000000D+00 E= 6.293264D-01
MO Center= -1.7D-01, -6.9D-01, 6.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.709958 4 C s 10 -3.449977 1 C s
188 3.334062 7 N s 159 -2.842521 6 N s
99 -2.071718 4 C py 160 1.984345 6 N px
43 1.887679 2 O s 155 -1.566813 6 N s
93 -1.492227 4 C s 68 -1.473554 3 N s
Vector 76 Occ=0.000000D+00 E= 6.318416D-01
MO Center= -2.1D-02, -3.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.325686 4 C s 159 -9.652932 6 N s
188 8.715763 7 N s 10 -7.852033 1 C s
99 -5.648766 4 C py 43 5.436630 2 O s
160 5.095215 6 N px 155 -4.829880 6 N s
93 -4.328118 4 C s 68 -4.222106 3 N s
Vector 77 Occ=0.000000D+00 E= 6.598429D-01
MO Center= -2.3D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.168315 6 N s 216 7.519438 9 H s
72 -6.405165 3 N s 73 5.931859 3 N px
226 -5.855932 10 H s 102 -5.618258 4 C px
101 -4.741544 4 C s 161 4.560444 6 N py
97 -4.237966 4 C s 98 -4.209847 4 C px
Vector 78 Occ=0.000000D+00 E= 6.629256D-01
MO Center= 7.8D-02, -2.5D-01, 4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.844661 4 C s 11 -6.192896 1 C px
72 -5.600846 3 N s 184 4.974587 7 N s
188 3.108297 7 N s 43 -3.087814 2 O s
93 -2.828727 4 C s 39 -2.706893 2 O s
189 -2.537361 7 N px 98 2.474333 4 C px
Vector 79 Occ=0.000000D+00 E= 6.933319D-01
MO Center= -1.8D-01, -5.6D-01, 8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.407739 4 C pz 26 -0.921234 1 C dxz
97 0.924375 4 C s 159 0.907962 6 N s
72 -0.875094 3 N s 75 -0.796852 3 N pz
162 -0.792564 6 N pz 104 0.775746 4 C pz
213 -0.698770 8 H pz 14 0.615843 1 C s
Vector 80 Occ=0.000000D+00 E= 7.228547D-01
MO Center= -5.8D-01, 4.6D-01, -9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.732808 3 N s 155 -5.586409 6 N s
101 -4.697476 4 C s 73 4.613525 3 N px
12 -4.514951 1 C py 69 3.679767 3 N px
98 3.528542 4 C px 184 -3.469390 7 N s
159 -3.390318 6 N s 10 -3.304210 1 C s
Vector 81 Occ=0.000000D+00 E= 7.269577D-01
MO Center= 2.0D-01, 5.6D-01, 4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.916931 4 C dxz 162 0.825212 6 N pz
184 -0.728947 7 N s 159 0.697994 6 N s
97 -0.604838 4 C s 233 -0.582914 10 H pz
223 0.502555 9 H pz 190 -0.418633 7 N py
104 -0.413315 4 C pz 12 0.392037 1 C py
Vector 82 Occ=0.000000D+00 E= 7.323044D-01
MO Center= -2.9D-02, -5.7D-01, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.834215 1 C s 101 -9.275877 4 C s
99 -6.465210 4 C py 72 -5.364289 3 N s
184 4.947783 7 N s 130 4.060624 5 O s
16 3.570519 1 C py 12 -3.256054 1 C py
161 3.033627 6 N py 70 -2.872771 3 N py
Vector 83 Occ=0.000000D+00 E= 7.348074D-01
MO Center= -2.5D-01, 1.3D+00, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.290165 4 C s 101 8.959198 4 C s
130 -7.023961 5 O s 14 -5.439351 1 C s
10 5.074346 1 C s 99 5.036996 4 C py
98 -4.992510 4 C px 16 -4.053653 1 C py
160 -3.776237 6 N px 132 3.526265 5 O py
Vector 84 Occ=0.000000D+00 E= 7.739898D-01
MO Center= -5.6D-02, 6.0D-01, -2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.946505 4 C dxz 75 0.770440 3 N pz
155 -0.735564 6 N s 162 -0.732483 6 N pz
71 -0.599292 3 N pz 158 0.496087 6 N pz
154 -0.446943 6 N pz 67 0.429638 3 N pz
98 0.373886 4 C px 97 0.360388 4 C s
Vector 85 Occ=0.000000D+00 E= 7.755110D-01
MO Center= 5.9D-01, 4.6D-02, 9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.363132 6 N s 155 -6.818408 6 N s
101 -5.106752 4 C s 68 -4.638402 3 N s
160 -3.831401 6 N px 11 -3.683348 1 C px
73 -3.441562 3 N px 188 3.407390 7 N s
72 -3.379935 3 N s 98 -2.670659 4 C px
Vector 86 Occ=0.000000D+00 E= 8.228774D-01
MO Center= 6.1D-01, 2.0D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.513667 4 C s 188 9.984398 7 N s
159 -8.629983 6 N s 10 7.888418 1 C s
43 -6.062990 2 O s 68 -6.051778 3 N s
161 5.362813 6 N py 226 -4.685687 10 H s
160 4.605042 6 N px 156 3.625787 6 N px
Vector 87 Occ=0.000000D+00 E= 8.315103D-01
MO Center= 2.7D-01, -1.7D-01, 3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.323385 7 N s 187 1.209572 7 N pz
162 1.182959 6 N pz 191 -1.105992 7 N pz
159 -1.044963 6 N s 184 -1.020465 7 N s
71 -0.975094 3 N pz 10 0.894988 1 C s
75 0.865589 3 N pz 104 -0.801735 4 C pz
Vector 88 Occ=0.000000D+00 E= 8.376037D-01
MO Center= -2.8D-01, -1.7D-02, 8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.624293 3 N s 72 -10.628456 3 N s
188 8.685151 7 N s 184 -7.172719 7 N s
73 -4.813962 3 N px 155 -4.393080 6 N s
160 -4.056682 6 N px 64 -3.591974 3 N s
226 3.526326 10 H s 130 3.449580 5 O s
Vector 89 Occ=0.000000D+00 E= 8.466296D-01
MO Center= 6.8D-01, -4.4D-01, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.915324 6 N s 188 -18.333227 7 N s
14 10.629178 1 C s 101 -9.375350 4 C s
10 9.227005 1 C s 160 -6.856205 6 N px
155 -6.388225 6 N s 73 -4.677608 3 N px
72 -3.927904 3 N s 161 -3.645659 6 N py
Vector 90 Occ=0.000000D+00 E= 8.575373D-01
MO Center= 4.5D-01, -2.2D-01, 4.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.242311 7 N s 159 8.873606 6 N s
101 -5.754923 4 C s 14 4.870096 1 C s
68 4.245838 3 N s 97 -3.897148 4 C s
184 3.411149 7 N s 155 -2.520999 6 N s
10 -2.431029 1 C s 161 -2.233136 6 N py
Vector 91 Occ=0.000000D+00 E= 8.629131D-01
MO Center= -2.6D-01, -4.3D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.470896 1 C s 188 7.476682 7 N s
101 7.006601 4 C s 68 -6.838835 3 N s
184 -6.798873 7 N s 14 -5.878545 1 C s
73 -5.526330 3 N px 159 -5.056873 6 N s
12 4.407933 1 C py 16 -4.162311 1 C py
Vector 92 Occ=0.000000D+00 E= 8.700678D-01
MO Center= -3.2D-01, -9.3D-01, 9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.099779 1 C dxz 213 -0.735886 8 H pz
71 -0.660134 3 N pz 191 0.575792 7 N pz
162 -0.561626 6 N pz 17 -0.541663 1 C pz
223 0.528762 9 H pz 187 -0.482281 7 N pz
104 0.415651 4 C pz 158 0.382006 6 N pz
Vector 93 Occ=0.000000D+00 E= 9.229777D-01
MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.279225 6 N s 159 -10.521042 6 N s
101 9.036729 4 C s 16 -7.570680 1 C py
14 -7.404341 1 C s 43 -7.421784 2 O s
188 6.016617 7 N s 97 -5.907525 4 C s
184 -5.449016 7 N s 72 5.082980 3 N s
Vector 94 Occ=0.000000D+00 E= 9.498923D-01
MO Center= -4.1D-01, -1.1D-01, -4.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.406860 7 N s 10 -9.257931 1 C s
11 -6.997528 1 C px 155 -6.441908 6 N s
68 6.082073 3 N s 12 -5.788103 1 C py
43 -5.687012 2 O s 188 -4.724717 7 N s
185 -4.362964 7 N px 97 -4.263999 4 C s
Vector 95 Occ=0.000000D+00 E= 9.554063D-01
MO Center= 3.2D-01, -2.1D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.623537 6 N s 188 -2.588022 7 N s
184 2.216183 7 N s 155 -1.489968 6 N s
158 -1.450167 6 N pz 71 1.415049 3 N pz
187 1.393162 7 N pz 161 -1.075743 6 N py
130 1.008643 5 O s 99 -0.935677 4 C py
Vector 96 Occ=0.000000D+00 E= 9.707125D-01
MO Center= 6.5D-01, -1.3D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.016388 6 N s 188 -17.946367 7 N s
155 -10.798632 6 N s 10 7.968321 1 C s
99 -7.750179 4 C py 14 7.356449 1 C s
101 -6.871428 4 C s 190 -6.710507 7 N py
130 6.517511 5 O s 68 -6.071378 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008076D+00
MO Center= -3.4D-01, -7.8D-01, 5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.388838 7 N s 10 7.141268 1 C s
69 -5.609887 3 N px 97 5.251848 4 C s
68 -4.446302 3 N s 99 -4.098977 4 C py
39 -3.423581 2 O s 159 -3.227438 6 N s
155 -3.201667 6 N s 11 3.071021 1 C px
Vector 98 Occ=0.000000D+00 E= 1.031223D+00
MO Center= -3.7D-02, 2.1D-01, 1.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.348150 1 C dyz 71 -1.185946 3 N pz
158 -1.113529 6 N pz 115 0.817916 4 C dyz
100 0.650039 4 C pz 156 0.579591 6 N px
187 0.571849 7 N pz 13 0.554230 1 C pz
223 0.474385 9 H pz 191 -0.457811 7 N pz
Vector 99 Occ=0.000000D+00 E= 1.064029D+00
MO Center= 2.1D-02, 1.4D-01, 2.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.528812 2 O s 101 -5.295097 4 C s
126 -4.624968 5 O s 97 -4.569563 4 C s
99 4.527026 4 C py 39 -4.334075 2 O s
16 3.453266 1 C py 155 3.162170 6 N s
93 3.143788 4 C s 14 3.051132 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071678D+00
MO Center= -9.4D-02, 4.9D-01, -4.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.983057 5 O s 99 -5.782356 4 C py
43 5.427006 2 O s 188 -3.248690 7 N s
126 3.215077 5 O s 128 -3.015982 5 O py
160 2.731939 6 N px 68 -2.662952 3 N s
12 2.539789 1 C py 226 -2.421401 10 H s
Vector 101 Occ=0.000000D+00 E= 1.092674D+00
MO Center= -4.6D-01, -5.0D-03, 8.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.314360 7 N s 188 3.540966 7 N s
159 -3.042589 6 N s 11 -2.664733 1 C px
101 2.310363 4 C s 156 2.239663 6 N px
97 2.090291 4 C s 68 -1.916536 3 N s
185 -1.840628 7 N px 43 -1.816746 2 O s
Vector 102 Occ=0.000000D+00 E= 1.099063D+00
MO Center= -6.1D-01, -5.4D-01, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.813286 7 N s 184 7.899919 7 N s
159 -7.255129 6 N s 101 7.192282 4 C s
43 -5.328983 2 O s 11 -5.274039 1 C px
14 -5.243361 1 C s 16 -4.820446 1 C py
68 -4.619487 3 N s 97 4.539779 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113134D+00
MO Center= -5.2D-01, -5.1D-01, 8.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.915044 7 N s 10 -6.904570 1 C s
101 -5.530280 4 C s 14 4.574244 1 C s
97 4.523424 4 C s 69 4.482670 3 N px
16 4.014109 1 C py 188 -3.302512 7 N s
103 2.840146 4 C py 185 -2.714207 7 N px
Vector 104 Occ=0.000000D+00 E= 1.152070D+00
MO Center= -7.5D-01, -1.3D+00, 7.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.857932 2 O pz 71 1.372167 3 N pz
17 1.213576 1 C pz 46 -1.159597 2 O pz
115 0.963461 4 C dyz 100 -0.796443 4 C pz
26 0.786741 1 C dxz 38 -0.633104 2 O pz
184 0.634866 7 N s 133 0.580602 5 O pz
Vector 105 Occ=0.000000D+00 E= 1.181908D+00
MO Center= -4.8D-01, 7.1D-01, -8.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.260917 2 O s 184 -6.494535 7 N s
11 4.679389 1 C px 126 4.223467 5 O s
130 -3.664754 5 O s 12 3.280040 1 C py
155 2.234200 6 N s 14 2.213748 1 C s
72 2.197916 3 N s 226 -2.061103 10 H s
Vector 106 Occ=0.000000D+00 E= 1.201182D+00
MO Center= -3.6D-01, -1.3D-01, -5.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.331231 4 C s 68 -12.958586 3 N s
155 -8.864016 6 N s 184 8.255373 7 N s
11 -6.568614 1 C px 99 -5.679241 4 C py
72 -5.551495 3 N s 69 -4.966519 3 N px
156 4.351709 6 N px 12 3.333959 1 C py
Vector 107 Occ=0.000000D+00 E= 1.218464D+00
MO Center= -1.5D-01, 1.3D+00, 2.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.128624 1 C s 68 -1.968393 3 N s
157 -1.950017 6 N py 97 1.881508 4 C s
184 -1.831628 7 N s 129 1.478321 5 O pz
12 1.413651 1 C py 6 -1.367844 1 C s
74 1.277134 3 N py 29 -1.190917 1 C dzz
Vector 108 Occ=0.000000D+00 E= 1.224020D+00
MO Center= -1.0D-01, 7.9D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.228958 1 C s 68 -3.211921 3 N s
157 -2.297150 6 N py 188 -2.225810 7 N s
97 2.137276 4 C s 6 -2.032747 1 C s
29 -1.995270 1 C dzz 12 1.969632 1 C py
74 1.922379 3 N py 14 1.889400 1 C s
Vector 109 Occ=0.000000D+00 E= 1.249036D+00
MO Center= 1.3D-01, 1.2D+00, -3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.868465 7 N s 157 -2.503655 6 N py
101 2.414806 4 C s 14 -2.363543 1 C s
184 -2.251495 7 N s 126 -2.190325 5 O s
68 2.012489 3 N s 97 1.996510 4 C s
99 1.761653 4 C py 39 1.632874 2 O s
Vector 110 Occ=0.000000D+00 E= 1.257290D+00
MO Center= 8.1D-03, 8.5D-01, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.456565 4 C s 101 2.756473 4 C s
10 2.369504 1 C s 72 -2.348141 3 N s
157 -2.310481 6 N py 126 -2.238433 5 O s
188 2.226147 7 N s 127 -1.723227 5 O px
39 1.680157 2 O s 14 -1.604510 1 C s
Vector 111 Occ=0.000000D+00 E= 1.307364D+00
MO Center= -5.5D-01, -9.5D-02, -2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.809697 2 O s 126 -9.592299 5 O s
159 -9.034955 6 N s 12 8.061912 1 C py
97 7.906480 4 C s 188 7.469709 7 N s
184 -6.996050 7 N s 10 -5.982477 1 C s
11 6.010411 1 C px 155 5.460258 6 N s
Vector 112 Occ=0.000000D+00 E= 1.331809D+00
MO Center= -5.3D-02, -9.4D-02, 6.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.505034 1 C s 97 -12.563625 4 C s
12 8.946921 1 C py 159 8.598493 6 N s
188 -7.700114 7 N s 39 6.692417 2 O s
68 -6.359253 3 N s 70 5.000768 3 N py
72 -4.609916 3 N s 157 4.453694 6 N py
Vector 113 Occ=0.000000D+00 E= 1.367278D+00
MO Center= 9.3D-02, 3.9D-02, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.134248 7 N s 157 3.726690 6 N py
12 -3.134272 1 C py 98 -2.941316 4 C px
70 -2.853162 3 N py 97 2.361077 4 C s
99 -2.365921 4 C py 43 -2.275457 2 O s
126 2.121806 5 O s 10 2.065907 1 C s
Vector 114 Occ=0.000000D+00 E= 1.373593D+00
MO Center= 2.5D-01, 2.9D-02, 8.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.170248 7 N s 157 6.013840 6 N py
98 -4.498129 4 C px 10 4.414808 1 C s
12 -4.133195 1 C py 126 3.524198 5 O s
159 3.530624 6 N s 99 -3.377083 4 C py
70 -3.176333 3 N py 43 -2.953482 2 O s
Vector 115 Occ=0.000000D+00 E= 1.416771D+00
MO Center= -2.3D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.078947 1 C s 39 6.851604 2 O s
97 5.929754 4 C s 6 -4.742056 1 C s
11 4.178335 1 C px 184 -4.198874 7 N s
101 3.822702 4 C s 27 -3.772664 1 C dyy
24 -3.319000 1 C dxx 29 -2.994361 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.436454D+00
MO Center= -2.7D-01, -1.3D-01, -3.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.172525 4 C s 184 -2.494952 7 N s
155 2.283216 6 N s 99 2.004667 4 C py
39 1.718376 2 O s 86 1.726297 3 N dyz
10 1.686441 1 C s 68 1.642895 3 N s
101 1.611821 4 C s 126 -1.459923 5 O s
Vector 117 Occ=0.000000D+00 E= 1.438167D+00
MO Center= 2.2D-01, 6.1D-01, -1.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 11.949211 4 C py 10 10.857415 1 C s
126 -10.076780 5 O s 97 7.184989 4 C s
155 6.309190 6 N s 68 6.272868 3 N s
130 -6.269133 5 O s 69 4.691784 3 N px
184 -3.787664 7 N s 43 -3.742685 2 O s
Vector 118 Occ=0.000000D+00 E= 1.447801D+00
MO Center= -8.4D-01, 3.6D-01, -8.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -6.384867 9 H s 10 6.289990 1 C s
73 -4.594591 3 N px 226 4.254635 10 H s
72 3.809002 3 N s 68 3.158547 3 N s
160 -3.156752 6 N px 98 3.021469 4 C px
159 -2.799801 6 N s 221 -2.641080 9 H px
Vector 119 Occ=0.000000D+00 E= 1.509035D+00
MO Center= -2.5D-01, 3.5D-01, -2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.127219 5 O s 184 8.426827 7 N s
155 -7.814648 6 N s 99 -7.670386 4 C py
159 -6.133463 6 N s 157 3.308089 6 N py
12 -3.246908 1 C py 98 3.107776 4 C px
11 -2.800459 1 C px 128 -2.696001 5 O py
Vector 120 Occ=0.000000D+00 E= 1.528031D+00
MO Center= 3.5D-02, -1.4D-01, 6.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.206669 4 C s 156 -4.650795 6 N px
101 4.109114 4 C s 10 3.972664 1 C s
93 -3.876489 4 C s 98 -3.711766 4 C px
72 -3.525847 3 N s 111 -3.127655 4 C dxx
114 -3.140335 4 C dyy 130 -3.052199 5 O s
Vector 121 Occ=0.000000D+00 E= 1.561626D+00
MO Center= -1.3D-01, 5.4D-01, 2.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.314769 6 N s 126 6.841287 5 O s
101 6.176867 4 C s 70 6.099715 3 N py
97 5.245349 4 C s 188 5.224173 7 N s
93 -4.945406 4 C s 11 -4.788043 1 C px
39 -4.344962 2 O s 111 -4.086617 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.570517D+00
MO Center= -3.8D-01, 3.2D-01, -5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.628301 6 N s 126 3.403934 5 O s
70 2.804361 3 N py 188 2.784769 7 N s
97 2.625101 4 C s 101 2.394615 4 C s
99 -2.295139 4 C py 14 -2.228565 1 C s
98 2.092924 4 C px 10 -2.053925 1 C s
Vector 123 Occ=0.000000D+00 E= 1.580253D+00
MO Center= -9.9D-02, -3.5D-01, 8.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.978572 4 C s 68 -11.327839 3 N s
10 9.892241 1 C s 99 -9.573191 4 C py
72 -9.062343 3 N s 69 -7.309225 3 N px
155 -6.818985 6 N s 156 5.907408 6 N px
126 4.844871 5 O s 14 4.797663 1 C s
Vector 124 Occ=0.000000D+00 E= 1.587064D+00
MO Center= 8.8D-02, -2.4D-01, 7.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.236609 4 C s 10 6.049130 1 C s
68 -5.604034 3 N s 72 -4.525924 3 N s
99 -3.783559 4 C py 69 -3.437660 3 N px
14 2.616951 1 C s 73 -1.973938 3 N px
24 -1.882048 1 C dxx 156 1.879282 6 N px
Vector 125 Occ=0.000000D+00 E= 1.598886D+00
MO Center= 2.5D-01, 3.9D-01, -9.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.152287 4 C s 99 -8.728393 4 C py
126 7.910250 5 O s 155 -7.405284 6 N s
156 7.422490 6 N px 188 6.833728 7 N s
159 -6.762476 6 N s 10 -5.765315 1 C s
225 -5.386904 10 H s 160 5.217379 6 N px
Vector 126 Occ=0.000000D+00 E= 1.647218D+00
MO Center= 7.9D-02, -1.8D-02, 5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.912904 3 N s 155 -6.431570 6 N s
184 -5.660411 7 N s 69 4.882390 3 N px
156 4.161384 6 N px 11 4.038276 1 C px
126 -3.366791 5 O s 101 -3.333776 4 C s
215 2.923412 9 H s 10 -2.873718 1 C s
Vector 127 Occ=0.000000D+00 E= 1.716668D+00
MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.584373 7 N dyz 173 1.490183 6 N dyz
171 1.378999 6 N dxz 187 1.273146 7 N pz
158 -1.027388 6 N pz 155 1.018256 6 N s
200 -0.855243 7 N dxz 99 0.790190 4 C py
97 -0.651159 4 C s 13 -0.647502 1 C pz
Vector 128 Occ=0.000000D+00 E= 1.747709D+00
MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.442488 3 N s 12 -6.535551 1 C py
69 5.722347 3 N px 10 -4.357512 1 C s
39 -4.230319 2 O s 184 4.005832 7 N s
72 3.707671 3 N s 156 -3.482651 6 N px
155 3.218939 6 N s 97 -3.114528 4 C s
Vector 129 Occ=0.000000D+00 E= 1.828047D+00
MO Center= 1.5D-01, 2.8D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.426289 3 N s 97 -8.022383 4 C s
10 -5.102267 1 C s 159 4.587352 6 N s
70 -3.307324 3 N py 98 -3.046986 4 C px
155 3.019269 6 N s 184 2.885635 7 N s
188 -2.678446 7 N s 69 2.591901 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849487D+00
MO Center= -5.0D-01, -2.4D-01, -1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.248566 4 C s 55 1.211214 2 O dxz
113 -1.207351 4 C dxz 142 1.072557 5 O dxz
68 -0.869310 3 N s 155 -0.854497 6 N s
57 -0.753550 2 O dyz 26 -0.726627 1 C dxz
71 -0.697683 3 N pz 173 0.606873 6 N dyz
Vector 131 Occ=0.000000D+00 E= 1.885457D+00
MO Center= -2.8D-02, 5.0D-02, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.865698 7 N s 10 -9.815880 1 C s
68 6.923848 3 N s 14 -5.935907 1 C s
69 5.315194 3 N px 101 4.884049 4 C s
11 -4.799071 1 C px 12 -4.081641 1 C py
97 -4.038460 4 C s 72 3.995081 3 N s
Vector 132 Occ=0.000000D+00 E= 1.942084D+00
MO Center= 4.1D-01, -5.6D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.467334 7 N s 155 -9.356758 6 N s
186 6.370085 7 N py 157 5.551815 6 N py
10 -5.395181 1 C s 99 -4.399011 4 C py
97 4.021478 4 C s 180 -3.786077 7 N s
188 -3.729951 7 N s 12 -3.669476 1 C py
Vector 133 Occ=0.000000D+00 E= 1.960563D+00
MO Center= -1.0D-01, 1.4D-01, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.218953 3 N s 155 5.451203 6 N s
87 -2.801389 3 N dzz 12 -2.640932 1 C py
72 -2.598957 3 N s 97 -2.487718 4 C s
215 -2.247808 9 H s 64 -2.190226 3 N s
184 2.044033 7 N s 24 -2.021974 1 C dxx
Vector 134 Occ=0.000000D+00 E= 2.012523D+00
MO Center= 2.3D-01, -6.5D-02, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.957019 7 N s 155 10.045403 6 N s
11 5.595254 1 C px 185 4.748149 7 N px
68 3.979337 3 N s 98 -3.080163 4 C px
156 -3.027398 6 N px 97 -2.400925 4 C s
188 -2.402527 7 N s 10 2.252911 1 C s
Vector 135 Occ=0.000000D+00 E= 2.021617D+00
MO Center= -1.6D-01, -9.8D-02, 3.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.727442 7 N s 155 -1.938049 6 N s
113 1.724420 4 C dxz 26 -1.510724 1 C dxz
86 1.451544 3 N dyz 173 -1.128491 6 N dyz
28 1.110679 1 C dyz 55 1.090181 2 O dxz
202 -1.085156 7 N dyz 142 -0.931459 5 O dxz
Vector 136 Occ=0.000000D+00 E= 2.043269D+00
MO Center= 3.0D-01, 9.2D-02, 7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.488090 6 N s 159 -13.372236 6 N s
188 7.825434 7 N s 68 -6.708922 3 N s
101 5.399825 4 C s 72 5.157001 3 N s
14 -4.179352 1 C s 160 4.077942 6 N px
225 -4.018673 10 H s 73 3.808576 3 N px
Vector 137 Occ=0.000000D+00 E= 2.048571D+00
MO Center= -4.6D-01, -9.4D-01, 4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.265613 6 N s 159 -5.090968 6 N s
188 3.148674 7 N s 68 -2.765021 3 N s
28 2.134847 1 C dyz 160 1.932580 6 N px
101 1.887778 4 C s 57 1.656343 2 O dyz
72 1.631171 3 N s 161 1.583519 6 N py
Vector 138 Occ=0.000000D+00 E= 2.115685D+00
MO Center= 1.4D-01, -4.2D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.944634 3 N s 10 -4.791742 1 C s
99 3.773911 4 C py 157 -3.304431 6 N py
186 -3.025306 7 N py 155 2.940364 6 N s
159 -2.945400 6 N s 201 -2.697064 7 N dyy
184 2.578083 7 N s 185 -2.556496 7 N px
Vector 139 Occ=0.000000D+00 E= 2.142392D+00
MO Center= 8.9D-03, 1.1D-01, 2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.861123 9 H s 72 5.991588 3 N s
39 -5.295770 2 O s 159 5.123423 6 N s
188 -4.884548 7 N s 225 4.817236 10 H s
114 4.711884 4 C dyy 184 4.091460 7 N s
126 -3.997881 5 O s 82 -3.814477 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.175193D+00
MO Center= -2.4D-01, -5.2D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.829237 2 O s 184 5.147978 7 N s
205 -4.596091 8 H s 114 4.265328 4 C dyy
68 3.488112 3 N s 225 3.325916 10 H s
40 3.293437 2 O px 27 -3.095055 1 C dyy
25 -2.893952 1 C dxy 155 -2.669503 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209257D+00
MO Center= 2.1D-01, -7.7D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.015770 7 N s 188 -8.218854 7 N s
155 -6.458596 6 N s 159 4.273026 6 N s
25 3.946438 1 C dxy 68 -3.916137 3 N s
180 -3.712340 7 N s 14 3.537228 1 C s
203 -3.056761 7 N dzz 198 -2.951132 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.226711D+00
MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.775885 4 C dyz 144 2.058875 5 O dyz
129 -1.338930 5 O pz 184 -0.956636 7 N s
171 -0.940845 6 N dxz 26 0.724304 1 C dxz
158 0.689352 6 N pz 28 0.659862 1 C dyz
114 0.652305 4 C dyy 173 -0.638284 6 N dyz
Vector 143 Occ=0.000000D+00 E= 2.245372D+00
MO Center= 3.6D-01, -1.6D-01, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.738541 7 N s 184 -5.189163 7 N s
14 -3.132789 1 C s 215 3.125168 9 H s
130 -2.717404 5 O s 12 -2.587035 1 C py
43 -2.558199 2 O s 225 2.507436 10 H s
159 -2.374311 6 N s 99 2.352624 4 C py
Vector 144 Occ=0.000000D+00 E= 2.389954D+00
MO Center= 1.5D-01, 4.8D-01, 1.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.571027 6 N s 155 -5.493784 6 N s
188 -5.396438 7 N s 39 -4.920615 2 O s
225 -4.319529 10 H s 169 3.910575 6 N dxx
72 -3.861104 3 N s 112 3.877847 4 C dxy
10 3.583800 1 C s 151 3.524994 6 N s
Vector 145 Occ=0.000000D+00 E= 2.401444D+00
MO Center= -4.7D-01, -1.0D+00, 7.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.273534 8 H s 215 -4.674546 9 H s
155 -3.579661 6 N s 68 -3.335482 3 N s
69 -3.318965 3 N px 82 3.294645 3 N dxx
39 -3.128924 2 O s 159 3.041132 6 N s
41 2.616503 2 O py 70 2.627573 3 N py
Vector 146 Occ=0.000000D+00 E= 2.548925D+00
MO Center= -2.4D-01, -9.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.659151 2 O s 225 -4.115911 10 H s
12 3.934900 1 C py 41 3.324301 2 O py
156 2.857745 6 N px 157 2.676690 6 N py
11 2.501957 1 C px 6 -2.452931 1 C s
27 -2.385517 1 C dyy 40 2.390254 2 O px
Vector 147 Occ=0.000000D+00 E= 2.597324D+00
MO Center= -4.2D-01, -1.2D+00, 9.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.121175 2 O s 25 -4.162085 1 C dxy
12 3.085633 1 C py 14 2.192366 1 C s
184 2.183012 7 N s 205 -2.185605 8 H s
41 2.052991 2 O py 24 -1.978635 1 C dxx
68 -1.781864 3 N s 6 -1.697735 1 C s
Vector 148 Occ=0.000000D+00 E= 2.669005D+00
MO Center= 4.6D-02, 1.2D+00, -7.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.079688 4 C dxy 159 -3.761235 6 N s
188 2.998201 7 N s 25 2.937176 1 C dxy
126 2.659193 5 O s 14 -2.315199 1 C s
101 2.270250 4 C s 155 2.225196 6 N s
39 -2.144940 2 O s 172 -1.883633 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714984D+00
MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.044292 5 O s 99 -7.403037 4 C py
128 -6.224590 5 O py 39 -6.081859 2 O s
184 5.060854 7 N s 93 -4.640772 4 C s
12 -4.574932 1 C py 155 -4.450360 6 N s
114 -4.129195 4 C dyy 97 -3.433890 4 C s
Vector 150 Occ=0.000000D+00 E= 2.808209D+00
MO Center= -6.4D-01, -1.8D+00, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.603399 4 C s 68 -4.482042 3 N s
14 -4.400704 1 C s 16 -4.227860 1 C py
39 3.492211 2 O s 43 -3.445769 2 O s
10 2.932982 1 C s 188 2.926257 7 N s
72 2.423061 3 N s 159 -2.410214 6 N s
Vector 151 Occ=0.000000D+00 E= 2.883948D+00
MO Center= -2.4D-01, -5.1D-01, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.656792 1 C pz 5 -1.173021 1 C pz
96 0.813260 4 C pz 68 0.582889 3 N s
92 -0.582095 4 C pz 13 -0.565954 1 C pz
97 -0.540101 4 C s 84 -0.524209 3 N dxz
160 -0.500083 6 N px 75 0.497568 3 N pz
Vector 152 Occ=0.000000D+00 E= 2.909118D+00
MO Center= -1.9D-01, 7.1D-01, -6.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.679185 4 C pz 92 -1.142442 4 C pz
9 -0.850444 1 C pz 100 -0.755426 4 C pz
144 0.609051 5 O dyz 5 0.578194 1 C pz
115 0.485794 4 C dyz 129 -0.413143 5 O pz
13 0.410034 1 C pz 57 0.398420 2 O dyz
Vector 153 Occ=0.000000D+00 E= 3.089791D+00
MO Center= 2.2D-02, 5.2D-01, -7.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.333423 7 N s 69 5.113840 3 N px
215 5.011620 9 H s 225 -4.785291 10 H s
156 4.115042 6 N px 159 -4.065928 6 N s
188 2.662800 7 N s 11 -2.560687 1 C px
72 2.402656 3 N s 14 -2.226306 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197546D+00
MO Center= -5.7D-01, 6.0D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.448793 5 O s 39 5.301990 2 O s
43 -3.230800 2 O s 99 -2.215822 4 C py
143 -2.195394 5 O dyy 140 -2.061260 5 O dxx
145 -2.047960 5 O dzz 130 -1.855488 5 O s
184 -1.838169 7 N s 155 -1.742295 6 N s
Vector 155 Occ=0.000000D+00 E= 3.232220D+00
MO Center= -6.3D-01, -1.8D-01, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.459489 5 O s 39 -7.187848 2 O s
12 -3.221976 1 C py 184 2.924878 7 N s
99 -2.674007 4 C py 159 2.303686 6 N s
155 -2.095444 6 N s 188 -2.104477 7 N s
53 2.018542 2 O dxx 56 1.880452 2 O dyy
Vector 156 Occ=0.000000D+00 E= 3.249100D+00
MO Center= -1.8D-01, -3.3D-01, 4.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.764311 5 O s 20 1.556108 1 C dxz
39 -1.498526 2 O s 26 -0.994758 1 C dxz
99 -0.979108 4 C py 155 -0.799542 6 N s
184 0.793655 7 N s 107 -0.694190 4 C dxz
109 -0.645438 4 C dyz 68 -0.544984 3 N s
Vector 157 Occ=0.000000D+00 E= 3.272771D+00
MO Center= -2.5D-01, 5.7D-02, 5.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.696946 2 O s 184 -2.467356 7 N s
126 -2.330231 5 O s 99 2.079689 4 C py
155 1.976333 6 N s 72 1.787825 3 N s
69 1.719578 3 N px 114 -1.466786 4 C dyy
22 -1.338889 1 C dyz 68 1.330683 3 N s
Vector 158 Occ=0.000000D+00 E= 3.294255D+00
MO Center= -1.3D-01, 5.8D-01, -3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.121441 7 N s 99 -4.590984 4 C py
126 4.241586 5 O s 72 -4.123578 3 N s
155 -4.021005 6 N s 39 -3.805008 2 O s
69 -3.636629 3 N px 68 -3.583580 3 N s
156 3.099473 6 N px 114 3.029259 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.325469D+00
MO Center= -2.0D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.251963 7 N s 99 -1.672051 4 C py
155 -1.575695 6 N s 126 1.490841 5 O s
107 1.353895 4 C dxz 72 -1.209008 3 N s
68 -1.189255 3 N s 113 -1.181484 4 C dxz
157 1.170475 6 N py 39 -1.137774 2 O s
Vector 160 Occ=0.000000D+00 E= 3.401063D+00
MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.359591 4 C s 68 -3.938960 3 N s
155 -3.402270 6 N s 99 -3.322045 4 C py
184 3.147270 7 N s 10 -2.401717 1 C s
11 -2.072785 1 C px 130 1.575371 5 O s
159 -1.503930 6 N s 95 1.489015 4 C py
Vector 161 Occ=0.000000D+00 E= 3.440817D+00
MO Center= -1.6D-01, 5.0D-01, -3.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.525916 4 C dyz 115 -1.270154 4 C dyz
28 -1.024956 1 C dyz 22 1.002593 1 C dyz
26 -0.786444 1 C dxz 10 -0.740992 1 C s
184 0.616517 7 N s 20 0.604437 1 C dxz
97 -0.558389 4 C s 126 0.441516 5 O s
Vector 162 Occ=0.000000D+00 E= 3.449268D+00
MO Center= -1.2D-01, -9.2D-02, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.415500 7 N s 10 4.086242 1 C s
126 -3.599144 5 O s 155 3.026083 6 N s
159 -2.044786 6 N s 11 1.924569 1 C px
39 1.898393 2 O s 99 1.733727 4 C py
12 1.674999 1 C py 101 1.648020 4 C s
Vector 163 Occ=0.000000D+00 E= 3.465553D+00
MO Center= -2.7D-01, 2.0D-01, -2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.580490 6 N s 97 3.310915 4 C s
156 2.537436 6 N px 10 2.196758 1 C s
225 -1.736128 10 H s 112 -1.707894 4 C dxy
98 1.672806 4 C px 39 1.601977 2 O s
25 -1.473111 1 C dxy 72 -1.438948 3 N s
Vector 164 Occ=0.000000D+00 E= 3.531627D+00
MO Center= -2.2D-01, 4.9D-01, -4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.793088 3 N s 97 -2.691826 4 C s
112 -2.454241 4 C dxy 69 2.351655 3 N px
94 2.186299 4 C px 98 2.058054 4 C px
99 2.003224 4 C py 70 1.728657 3 N py
27 -1.562802 1 C dyy 39 1.371817 2 O s
Vector 165 Occ=0.000000D+00 E= 3.572697D+00
MO Center= 3.5D-03, 1.4D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.093509 3 N s 155 3.822753 6 N s
69 3.413719 3 N px 10 -3.121537 1 C s
68 2.940578 3 N s 215 2.882613 9 H s
126 -2.680018 5 O s 99 2.408592 4 C py
112 -2.234751 4 C dxy 184 -1.959188 7 N s
Vector 166 Occ=0.000000D+00 E= 3.620564D+00
MO Center= -1.7D-01, -3.2D-01, 4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.240640 1 C s 97 -3.398163 4 C s
70 2.945819 3 N py 99 2.245232 4 C py
215 2.104093 9 H s 69 1.742244 3 N px
184 1.729433 7 N s 7 -1.569303 1 C px
72 1.468712 3 N s 29 -1.392636 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.662491D+00
MO Center= 2.1D-01, 8.6D-02, 6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.233221 2 O s 184 -3.737650 7 N s
159 3.179751 6 N s 188 -2.808685 7 N s
10 2.689942 1 C s 25 -2.681124 1 C dxy
126 -2.640697 5 O s 155 2.620721 6 N s
12 2.517872 1 C py 185 1.787327 7 N px
Vector 168 Occ=0.000000D+00 E= 3.678500D+00
MO Center= -5.1D-02, -6.8D-02, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.002562 7 N s 10 4.856237 1 C s
159 4.147187 6 N s 39 3.845316 2 O s
188 -3.712116 7 N s 126 -3.544650 5 O s
155 3.099715 6 N s 12 2.969962 1 C py
25 -2.520995 1 C dxy 185 2.166657 7 N px
Vector 169 Occ=0.000000D+00 E= 3.704721D+00
MO Center= -2.1D-01, -3.3D-02, -3.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.411920 2 O s 10 -2.957167 1 C s
8 2.065746 1 C py 25 -1.929228 1 C dxy
97 -1.890693 4 C s 126 1.781305 5 O s
68 -1.619603 3 N s 215 1.624040 9 H s
95 -1.484854 4 C py 73 1.402605 3 N px
Vector 170 Occ=0.000000D+00 E= 3.756247D+00
MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.210553 8 H pz 213 -0.710247 8 H pz
26 0.618546 1 C dxz 17 -0.317794 1 C pz
46 0.312882 2 O pz 191 0.310544 7 N pz
57 0.303515 2 O dyz 28 -0.288828 1 C dyz
20 -0.268274 1 C dxz 55 -0.261262 2 O dxz
Vector 171 Occ=0.000000D+00 E= 3.784921D+00
MO Center= -4.7D-01, 3.7D-01, -6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.847234 3 N s 115 -0.829080 4 C dyz
220 -0.813917 9 H pz 10 0.807506 1 C s
69 -0.660586 3 N px 67 -0.652189 3 N pz
184 -0.625276 7 N s 12 0.614888 1 C py
154 -0.598291 6 N pz 39 0.585899 2 O s
Vector 172 Occ=0.000000D+00 E= 3.835481D+00
MO Center= -1.0D-01, -2.3D-02, 1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.205690 3 N s 97 -5.547116 4 C s
99 5.330770 4 C py 155 4.798142 6 N s
69 4.642969 3 N px 126 -4.554921 5 O s
10 -4.183894 1 C s 72 3.773152 3 N s
156 -2.903615 6 N px 12 -2.537979 1 C py
Vector 173 Occ=0.000000D+00 E= 3.931041D+00
MO Center= 3.2D-01, 3.7D-01, 2.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.638775 7 N s 97 3.024783 4 C s
39 -2.711562 2 O s 10 -2.104305 1 C s
12 -2.108941 1 C py 188 2.023069 7 N s
111 -1.894299 4 C dxx 226 -1.752907 10 H s
93 -1.713672 4 C s 112 -1.675310 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.955331D+00
MO Center= 1.0D+00, -4.2D-02, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.454511 4 C s 183 -1.082488 7 N pz
184 1.040831 7 N s 99 -1.012435 4 C py
155 -0.899652 6 N s 179 0.860845 7 N pz
156 0.849041 6 N px 126 0.808646 5 O s
157 0.762030 6 N py 225 -0.694064 10 H s
Vector 175 Occ=0.000000D+00 E= 4.036192D+00
MO Center= -3.6D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.714547 3 N s 184 -3.146574 7 N s
155 2.984509 6 N s 99 2.319928 4 C py
11 2.055885 1 C px 12 -2.064227 1 C py
70 -1.956675 3 N py 69 1.839907 3 N px
188 -1.829857 7 N s 97 -1.648397 4 C s
Vector 176 Occ=0.000000D+00 E= 4.051933D+00
MO Center= -9.3D-01, 9.1D-02, -8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.341880 3 N pz 67 1.244618 3 N pz
63 -0.974766 3 N pz 220 -0.676853 9 H pz
183 0.582749 7 N pz 223 0.509841 9 H pz
13 0.469572 1 C pz 187 -0.459290 7 N pz
179 -0.445893 7 N pz 115 -0.389833 4 C dyz
Vector 177 Occ=0.000000D+00 E= 4.065330D+00
MO Center= 7.8D-02, -1.2D-01, 4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.784216 1 C dxy 39 -2.003427 2 O s
226 -1.766333 10 H s 216 1.666493 9 H s
73 1.394991 3 N px 156 1.308950 6 N px
160 1.285576 6 N px 10 1.202326 1 C s
14 1.104807 1 C s 184 0.994739 7 N s
Vector 178 Occ=0.000000D+00 E= 4.101541D+00
MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.179813 3 N s 158 -1.184113 6 N pz
154 1.125100 6 N pz 155 1.016293 6 N s
183 -0.872499 7 N pz 150 -0.864370 6 N pz
97 -0.826100 4 C s 156 -0.811186 6 N px
99 0.788994 4 C py 12 -0.772733 1 C py
Vector 179 Occ=0.000000D+00 E= 4.124109D+00
MO Center= 3.3D-01, 1.5D-01, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.304116 7 N s 157 2.935800 6 N py
39 -2.500415 2 O s 98 -2.237259 4 C px
12 -2.110063 1 C py 70 -1.768794 3 N py
25 1.659857 1 C dxy 186 1.560671 7 N py
82 -1.242465 3 N dxx 188 1.208860 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174124D+00
MO Center= -4.7D-01, -1.0D+00, 6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.780009 4 C py 68 3.753120 3 N s
184 -3.599092 7 N s 159 3.312771 6 N s
155 3.271255 6 N s 126 -3.095739 5 O s
97 -2.867234 4 C s 188 -2.642091 7 N s
72 1.969231 3 N s 11 1.919982 1 C px
Vector 181 Occ=0.000000D+00 E= 4.218490D+00
MO Center= 4.6D-01, 1.7D-01, 7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.935910 6 N s 68 3.359621 3 N s
184 2.271710 7 N s 93 -2.080016 4 C s
69 2.029920 3 N px 156 -2.009644 6 N px
114 -1.964999 4 C dyy 111 -1.949674 4 C dxx
101 1.858144 4 C s 159 -1.793452 6 N s
Vector 182 Occ=0.000000D+00 E= 4.319622D+00
MO Center= -8.5D-02, -4.6D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.998370 3 N s 97 -3.415228 4 C s
69 2.793725 3 N px 70 -2.664399 3 N py
11 2.540531 1 C px 39 2.360748 2 O s
155 2.279531 6 N s 10 -2.196538 1 C s
72 2.023020 3 N s 98 -1.951889 4 C px
Vector 183 Occ=0.000000D+00 E= 4.329779D+00
MO Center= -3.5D-01, 2.5D-01, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.922738 4 C s 68 -4.262213 3 N s
69 -3.224907 3 N px 114 3.214791 4 C dyy
156 3.207052 6 N px 99 -2.834236 4 C py
155 -2.829474 6 N s 184 -2.153845 7 N s
11 1.814930 1 C px 39 1.571990 2 O s
Vector 184 Occ=0.000000D+00 E= 4.867343D+00
MO Center= 5.0D-02, 8.8D-03, 4.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.346099 3 N dyz 167 0.938265 6 N dyz
86 -0.907188 3 N dyz 196 0.817226 7 N dyz
173 -0.786249 6 N dyz 202 -0.710452 7 N dyz
194 0.669967 7 N dxz 200 -0.439655 7 N dxz
13 -0.230672 1 C pz 184 0.229473 7 N s
Vector 185 Occ=0.000000D+00 E= 4.900767D+00
MO Center= 1.0D+00, 9.5D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.189594 6 N dxz 194 1.049194 7 N dxz
167 -0.960554 6 N dyz 171 -0.868740 6 N dxz
200 -0.715197 7 N dxz 173 0.638157 6 N dyz
196 0.557318 7 N dyz 26 -0.463532 1 C dxz
184 -0.401252 7 N s 187 0.359219 7 N pz
Vector 186 Occ=0.000000D+00 E= 4.914054D+00
MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.770031 7 N s 6 -3.242609 1 C s
24 -2.631441 1 C dxx 27 -2.126126 1 C dyy
185 -2.046854 7 N px 181 -1.953660 7 N px
68 -1.770575 3 N s 7 -1.739918 1 C px
198 1.713883 7 N dxx 11 -1.530274 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950151D+00
MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.618754 7 N dyz 202 -1.224066 7 N dyz
194 -0.792605 7 N dxz 80 -0.618401 3 N dyz
200 0.579065 7 N dxz 28 0.552816 1 C dyz
86 0.549622 3 N dyz 187 -0.461464 7 N pz
158 0.450268 6 N pz 78 -0.377787 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.981573D+00
MO Center= -8.4D-03, 5.3D-02, 2.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.507332 1 C s 97 -3.305453 4 C s
155 2.661637 6 N s 184 -2.590530 7 N s
93 1.681421 4 C s 66 -1.436518 3 N py
95 -1.355207 4 C py 39 -1.290763 2 O s
83 -1.251227 3 N dxy 186 -1.230831 7 N py
Vector 189 Occ=0.000000D+00 E= 4.993452D+00
MO Center= 3.7D-01, 3.5D-01, 5.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.350269 6 N dyz 173 -1.096891 6 N dyz
80 -1.046483 3 N dyz 86 0.905376 3 N dyz
10 0.756028 1 C s 165 0.686487 6 N dxz
26 -0.639174 1 C dxz 171 -0.581620 6 N dxz
115 0.573715 4 C dyz 194 0.501820 7 N dxz
Vector 190 Occ=0.000000D+00 E= 5.022804D+00
MO Center= -8.4D-01, -2.6D-02, -6.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.638816 3 N dxz 84 -1.482298 3 N dxz
28 0.648799 1 C dyz 115 -0.563821 4 C dyz
80 -0.534790 3 N dyz 38 -0.509634 2 O pz
86 0.489555 3 N dyz 42 0.471389 2 O pz
34 0.422689 2 O pz 129 0.368874 5 O pz
Vector 191 Occ=0.000000D+00 E= 5.071959D+00
MO Center= 6.5D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.358942 6 N dxz 171 -1.290020 6 N dxz
194 -1.092965 7 N dxz 200 1.085484 7 N dxz
26 0.741960 1 C dxz 80 0.571033 3 N dyz
86 -0.527600 3 N dyz 78 0.504478 3 N dxz
84 -0.399308 3 N dxz 113 -0.379146 4 C dxz
Vector 192 Occ=0.000000D+00 E= 5.091294D+00
MO Center= 1.7D-01, 3.5D-01, 2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.273573 3 N s 184 3.933457 7 N s
97 -2.645097 4 C s 10 -2.468399 1 C s
188 -2.443327 7 N s 157 2.292864 6 N py
159 2.231435 6 N s 186 1.901003 7 N py
126 1.545612 5 O s 155 -1.402407 6 N s
Vector 193 Occ=0.000000D+00 E= 5.110018D+00
MO Center= -8.7D-01, -1.7D+00, 8.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.409321 2 O pz 34 -1.142902 2 O pz
42 -0.895791 2 O pz 78 0.768852 3 N dxz
84 -0.767680 3 N dxz 46 0.440316 2 O pz
17 -0.413867 1 C pz 13 0.301478 1 C pz
28 0.284509 1 C dyz 71 -0.259658 3 N pz
Vector 194 Occ=0.000000D+00 E= 5.119412D+00
MO Center= -5.5D-02, 4.8D-01, -2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.843401 1 C s 184 -2.722520 7 N s
155 -2.108978 6 N s 215 1.632428 9 H s
25 1.234102 1 C dxy 65 1.219496 3 N px
82 -1.039286 3 N dxx 185 0.970779 7 N px
97 0.964739 4 C s 98 0.858366 4 C px
Vector 195 Occ=0.000000D+00 E= 5.154594D+00
MO Center= 6.6D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.571390 3 N s 170 2.180133 6 N dxy
155 -2.057577 6 N s 157 -2.010570 6 N py
126 -1.781229 5 O s 101 -1.730368 4 C s
14 1.675221 1 C s 98 1.581702 4 C px
39 1.508560 2 O s 93 1.364046 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206040D+00
MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.490358 5 O pz 121 -1.205379 5 O pz
129 -0.886797 5 O pz 133 0.512680 5 O pz
104 -0.480789 4 C pz 171 0.464835 6 N dxz
165 -0.374764 6 N dxz 84 -0.368661 3 N dxz
78 0.305915 3 N dxz 115 -0.301249 4 C dyz
Vector 197 Occ=0.000000D+00 E= 5.228301D+00
MO Center= 1.7D-01, 2.8D-02, 5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.648898 7 N s 68 2.279000 3 N s
126 1.974872 5 O s 12 -1.939505 1 C py
170 -1.911974 6 N dxy 185 -1.820140 7 N px
83 -1.537884 3 N dxy 199 -1.509542 7 N dxy
6 -1.430690 1 C s 11 -1.392309 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277593D+00
MO Center= 7.0D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.908209 6 N s 184 -5.841963 7 N s
186 -2.421100 7 N py 39 1.962856 2 O s
12 1.942838 1 C py 159 -1.805209 6 N s
11 1.714785 1 C px 199 1.602114 7 N dxy
193 -1.325910 7 N dxy 97 -1.205917 4 C s
Vector 199 Occ=0.000000D+00 E= 5.301138D+00
MO Center= -4.8D-01, -3.9D-02, -2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.663568 6 N s 188 3.469358 7 N s
101 3.340947 4 C s 68 3.068708 3 N s
155 3.063989 6 N s 83 3.011067 3 N dxy
14 -2.882197 1 C s 99 2.218297 4 C py
93 -1.973710 4 C s 186 -1.685950 7 N py
Vector 200 Occ=0.000000D+00 E= 5.330108D+00
MO Center= 5.7D-01, 2.1D-01, 9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.270542 6 N s 184 -2.124189 7 N s
99 1.884271 4 C py 126 -1.430551 5 O s
156 -1.257916 6 N px 130 -1.021974 5 O s
159 0.980120 6 N s 170 -0.976124 6 N dxy
98 -0.969021 4 C px 112 0.961318 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.396737D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.135085 1 C s 188 -2.116019 7 N s
159 1.638129 6 N s 216 -1.351199 9 H s
14 1.316955 1 C s 73 -1.280407 3 N px
160 -1.151656 6 N px 6 -1.124257 1 C s
24 -1.129781 1 C dxx 85 1.101604 3 N dyy
Vector 202 Occ=0.000000D+00 E= 5.595159D+00
MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.551000 7 N s 155 -3.778007 6 N s
159 2.981225 6 N s 25 2.667562 1 C dxy
188 -2.665004 7 N s 180 -1.906176 7 N s
97 -1.773923 4 C s 101 -1.714649 4 C s
225 1.680337 10 H s 203 -1.468047 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.761884D+00
MO Center= -3.8D-02, 1.9D-01, 9.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.612968 7 N s 159 -2.401396 6 N s
72 2.280825 3 N s 215 2.270630 9 H s
112 -2.210997 4 C dxy 65 1.726245 3 N px
152 1.614321 6 N px 225 -1.617132 10 H s
68 -1.413374 3 N s 156 1.363487 6 N px
Vector 204 Occ=0.000000D+00 E= 5.793131D+00
MO Center= 2.3D-01, 1.2D-01, 5.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.174641 4 C s 114 -1.644283 4 C dyy
99 -1.470148 4 C py 126 1.441264 5 O s
156 1.372191 6 N px 12 1.344728 1 C py
82 1.221663 3 N dxx 226 -1.169114 10 H s
215 -1.152246 9 H s 160 1.136967 6 N px
Vector 205 Occ=0.000000D+00 E= 5.802153D+00
MO Center= -2.5D-01, -7.2D-01, 7.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.469157 7 N s 112 2.350369 4 C dxy
68 -1.891982 3 N s 159 1.740505 6 N s
69 -1.713945 3 N px 10 1.652600 1 C s
72 -1.565281 3 N s 83 -1.489861 3 N dxy
12 1.479130 1 C py 25 1.465807 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.964703D+00
MO Center= -2.1D-01, -6.0D-01, 6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.475720 6 N s 27 -2.178618 1 C dyy
68 1.961935 3 N s 7 1.593532 1 C px
184 -1.472757 7 N s 11 1.425153 1 C px
112 1.430611 4 C dxy 114 -1.418949 4 C dyy
69 1.289597 3 N px 72 1.293191 3 N s
Vector 207 Occ=0.000000D+00 E= 6.020252D+00
MO Center= -3.7D-02, 3.2D-01, 7.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.741816 3 N s 215 -3.669754 9 H s
225 3.175629 10 H s 155 -2.704365 6 N s
82 2.206989 3 N dxx 159 1.982201 6 N s
170 -1.932353 6 N dxy 72 -1.908331 3 N s
69 -1.709622 3 N px 156 -1.710642 6 N px
Vector 208 Occ=0.000000D+00 E= 6.284895D+00
MO Center= -5.9D-01, -1.4D+00, 9.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.546886 1 C dxy 37 -2.001019 2 O py
8 -1.573521 1 C py 27 1.439825 1 C dyy
54 -1.362991 2 O dxy 7 -1.244201 1 C px
93 1.245340 4 C s 155 -1.244984 6 N s
101 -1.170375 4 C s 33 1.132715 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614793D+00
MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.525472 4 C dyy 95 2.867040 4 C py
124 2.378855 5 O py 93 2.079879 4 C s
25 -1.781903 1 C dxy 143 -1.699386 5 O dyy
155 -1.696823 6 N s 126 -1.633516 5 O s
112 -1.518353 4 C dxy 128 1.481697 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841935D+00
MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.704835 5 O dxz 142 -0.887171 5 O dxz
49 0.643054 2 O dxz 113 0.429940 4 C dxz
51 -0.396034 2 O dyz 138 0.394446 5 O dyz
55 -0.380530 2 O dxz 57 0.238334 2 O dyz
134 -0.224669 5 O dxx 144 -0.206179 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863537D+00
MO Center= -8.3D-01, -1.4D+00, 6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.637052 2 O dxz 55 -0.991728 2 O dxz
136 -0.742526 5 O dxz 51 -0.616020 2 O dyz
142 0.397875 5 O dxz 57 0.387270 2 O dyz
26 0.356634 1 C dxz 28 -0.287397 1 C dyz
52 0.268932 2 O dzz 113 -0.249422 4 C dxz
Vector 212 Occ=0.000000D+00 E= 6.910959D+00
MO Center= -3.3D-01, 2.3D+00, -2.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.421153 4 C dyy 126 -0.993512 5 O s
134 -0.932840 5 O dxx 95 0.880432 4 C py
139 0.873411 5 O dzz 112 -0.862953 4 C dxy
93 0.678051 4 C s 99 0.667936 4 C py
159 0.662887 6 N s 124 0.656561 5 O py
Vector 213 Occ=0.000000D+00 E= 6.929749D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.800568 2 O dyz 57 -1.215327 2 O dyz
49 0.776623 2 O dxz 28 -0.632152 1 C dyz
55 -0.512123 2 O dxz 26 -0.441186 1 C dxz
42 -0.342660 2 O pz 84 0.280699 3 N dxz
138 -0.192209 5 O dyz 136 0.189630 5 O dxz
Vector 214 Occ=0.000000D+00 E= 7.086645D+00
MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.909977 5 O dyz 144 -1.419792 5 O dyz
115 -1.001067 4 C dyz 129 0.529367 5 O pz
136 -0.328415 5 O dxz 135 -0.296611 5 O dxy
171 0.270063 6 N dxz 142 0.245812 5 O dxz
84 -0.244027 3 N dxz 139 -0.241267 5 O dzz
Vector 215 Occ=0.000000D+00 E= 7.182613D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.551014 2 O s 40 1.901767 2 O px
27 -1.663691 1 C dyy 205 -1.604024 8 H s
184 1.479174 7 N s 47 -1.076794 2 O dxx
25 1.036547 1 C dxy 6 -1.016217 1 C s
159 -1.005735 6 N s 58 -0.954769 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.295109D+00
MO Center= -6.9D-01, -4.3D-01, -1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.149107 2 O s 126 3.111935 5 O s
41 1.483830 2 O py 128 -1.449365 5 O py
159 -1.452608 6 N s 24 -1.374652 1 C dxx
111 -1.282266 4 C dxx 114 -1.270035 4 C dyy
6 -1.159824 1 C s 25 -1.122110 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.309398D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.674619 4 C dxy 135 -1.820235 5 O dxy
141 1.735568 5 O dxy 127 -1.010031 5 O px
184 -0.992486 7 N s 159 0.742642 6 N s
151 0.676303 6 N s 39 -0.666627 2 O s
111 -0.594905 4 C dxx 64 -0.589483 3 N s
Vector 218 Occ=0.000000D+00 E= 7.361893D+00
MO Center= -6.0D-01, 2.4D-01, -7.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.954000 5 O s 39 5.452147 2 O s
99 2.743879 4 C py 114 2.667545 4 C dyy
12 2.560621 1 C py 128 2.540065 5 O py
184 -1.729609 7 N s 93 1.499261 4 C s
24 -1.473595 1 C dxx 111 1.349802 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.445660D+00
MO Center= -8.9D-01, -1.8D+00, 8.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.172772 7 N s 126 2.909457 5 O s
159 -2.723810 6 N s 101 2.586102 4 C s
41 -2.479541 2 O py 54 -2.280448 2 O dxy
11 -2.250293 1 C px 14 -2.226530 1 C s
184 2.095702 7 N s 48 1.978674 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782958D+00
MO Center= -2.8D-01, -7.7D-01, 7.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.244162 1 C s 6 5.559296 1 C s
97 3.561661 4 C s 18 -3.076901 1 C dxx
23 -3.078122 1 C dzz 21 -3.042609 1 C dyy
24 -2.962627 1 C dxx 27 -2.927060 1 C dyy
29 -2.895787 1 C dzz 93 1.785410 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874798D+00
MO Center= -1.3D-01, 1.1D+00, -8.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.040576 4 C s 93 5.446761 4 C s
159 -3.591637 6 N s 114 -3.204255 4 C dyy
188 3.110568 7 N s 108 -3.054670 4 C dyy
110 -3.015648 4 C dzz 105 -2.984947 4 C dxx
116 -2.843971 4 C dzz 111 -2.789819 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273234D+01
MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.230246 7 N s 155 -5.934407 6 N s
188 -5.061719 7 N s 180 4.957725 7 N s
159 4.480393 6 N s 151 -3.793313 6 N s
14 2.718139 1 C s 197 -2.523429 7 N dzz
192 -2.509591 7 N dxx 195 -2.451336 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281802D+01
MO Center= -9.9D-01, 1.7D-01, -1.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.744458 3 N s 64 6.417076 3 N s
81 -3.281441 3 N dzz 79 -3.236005 3 N dyy
76 -3.208367 3 N dxx 82 -3.058647 3 N dxx
85 -2.971967 3 N dyy 87 -2.831083 3 N dzz
72 -1.996322 3 N s 60 -1.887272 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288484D+01
MO Center= 1.0D+00, 4.4D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.385645 6 N s 151 5.245471 6 N s
180 4.577202 7 N s 184 3.907928 7 N s
166 -2.567683 6 N dyy 168 -2.524417 6 N dzz
163 -2.482779 6 N dxx 172 -2.201807 6 N dyy
169 -2.133156 6 N dxx 195 -2.119202 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767294D+01
MO Center= -8.6D-01, -1.6D+00, 7.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.185769 2 O s 39 6.169186 2 O s
47 -3.119314 2 O dxx 50 -3.111547 2 O dyy
52 -3.126560 2 O dzz 122 2.782155 5 O s
56 -2.644912 2 O dyy 58 -2.624165 2 O dzz
43 -2.603087 2 O s 53 -2.613386 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777649D+01
MO Center= -4.1D-01, 1.9D+00, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.994112 5 O s 122 6.948005 5 O s
39 -3.204020 2 O s 137 -3.132851 5 O dyy
134 -3.111661 5 O dxx 139 -3.118451 5 O dzz
99 -3.047561 4 C py 140 -2.781181 5 O dxx
145 -2.767324 5 O dzz 155 -2.716155 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579756D+01
MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.443426 4 C s 93 5.110530 4 C s
89 -4.524847 4 C s 159 -4.018013 6 N s
111 -3.374902 4 C dxx 116 -3.364267 4 C dzz
114 -3.269570 4 C dyy 188 3.243457 7 N s
110 -2.851797 4 C dzz 105 -2.758038 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588099D+01
MO Center= -2.9D-01, -8.9D-01, 8.0D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.870914 1 C s 6 5.276778 1 C s
2 -4.536474 1 C s 97 3.437085 4 C s
29 -3.339316 1 C dzz 27 -3.238756 1 C dyy
24 -3.170711 1 C dxx 23 -2.862776 1 C dzz
18 -2.742813 1 C dxx 21 -2.729407 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.025054D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.951467 7 N s 180 4.264147 7 N s
188 -3.757114 7 N s 176 -3.551516 7 N s
68 3.305717 3 N s 155 3.102771 6 N s
151 2.561941 6 N s 201 -2.210811 7 N dyy
203 -2.150523 7 N dzz 175 2.113951 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118442D+01
MO Center= 7.3D-01, 4.7D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.228976 6 N s 184 -6.925341 7 N s
188 5.250173 7 N s 159 -4.846370 6 N s
68 4.060797 3 N s 147 -3.201213 6 N s
151 3.114343 6 N s 180 -2.749724 7 N s
176 2.659222 7 N s 14 -2.598482 1 C s
Vector 231 Occ=0.000000D+00 E= 5.137195D+01
MO Center= -4.0D-01, 2.9D-01, -3.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.040314 3 N s 155 -4.557309 6 N s
64 4.082511 3 N s 159 4.092962 6 N s
60 -3.817876 3 N s 72 -2.893383 3 N s
82 -2.898429 3 N dxx 85 -2.712247 3 N dyy
151 -2.599066 6 N s 87 -2.531583 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707462D+01
MO Center= -5.8D-01, 6.0D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.729179 5 O s 122 3.969101 5 O s
39 3.641532 2 O s 35 3.367291 2 O s
118 -3.365926 5 O s 31 -2.744464 2 O s
117 2.106367 5 O s 43 -1.982824 2 O s
140 -1.983876 5 O dxx 145 -1.980485 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741833D+01
MO Center= -7.0D-01, -3.3D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.894954 5 O s 39 5.850326 2 O s
35 3.967975 2 O s 31 -3.393383 2 O s
184 -3.077746 7 N s 122 -3.060708 5 O s
118 2.757502 5 O s 99 2.732612 4 C py
155 2.579936 6 N s 30 2.112473 2 O s
center of mass
--------------
x = -0.19997845 y = 0.11199492 z = 0.02476098
moments of inertia (a.u.)
------------------
795.330776031877 -71.544164933584 -23.897804533202
-71.544164933584 249.677283343662 65.945268648453
-23.897804533202 65.945268648453 1026.258972837835
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.044910 5.164150 5.164150 -10.373210
1 0 1 0 -1.299878 -2.758122 -2.758122 4.216366
1 0 0 1 0.093385 -0.656794 -0.656794 1.406973
2 2 0 0 -25.481073 -80.915578 -80.915578 136.350082
2 1 1 0 2.273142 -18.225110 -18.225110 38.723361
2 1 0 1 0.239972 -6.355217 -6.355217 12.950406
2 0 2 0 -33.161724 -221.558227 -221.558227 409.954730
2 0 1 1 0.472461 17.235456 17.235456 -33.998451
2 0 0 2 -30.172088 -17.577880 -17.577880 4.983673
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
charge = 0.00
wavefunction = closed shell
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000051 -0.000008 -0.000107
2 O -1.754588 -4.056667 0.219019 0.000020 -0.000051 0.000039
3 N -1.901417 0.327486 -0.200731 0.000021 -0.000028 0.000006
4 C -0.189428 2.352490 -0.185476 0.000213 -0.000081 0.000079
5 O -0.631922 4.570818 -0.468806 -0.000014 0.000131 -0.000062
6 N 2.047314 1.133683 0.234300 -0.000141 -0.000022 0.000132
7 N 1.819391 -1.470889 0.426786 -0.000037 0.000060 -0.000010
8 H -0.509192 -5.356638 0.496048 -0.000097 0.000068 -0.000022
9 H -3.774615 0.494044 -0.458341 -0.000082 -0.000076 0.000015
10 H 3.753745 1.955928 0.279993 0.000065 0.000007 -0.000070
----------------------------------------
| Time | 1-e(secs) | 2-e(secs) |
----------------------------------------
| CPU | 0.01 | 14.22 |
----------------------------------------
| WALL | 0.01 | 14.24 |
----------------------------------------
no constraints, skipping 0.0000000000000000
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -392.70915575 -1.5D-06 0.00014 0.00004 0.00067 0.00177 2598.8
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 1.33258 0.00001
2 Stretch 1 3 1.36179 -0.00007
3 Stretch 1 7 1.28276 -0.00001
4 Stretch 2 8 0.96387 -0.00011
5 Stretch 3 4 1.40325 0.00010
6 Stretch 3 9 1.00446 0.00007
7 Stretch 4 5 1.20637 0.00014
8 Stretch 4 6 1.36613 -0.00008
9 Stretch 6 7 1.38729 -0.00001
10 Stretch 6 10 1.00266 0.00006
11 Bend 1 2 8 107.93457 0.00001
12 Bend 1 3 4 107.82957 -0.00002
13 Bend 1 3 9 127.35447 -0.00004
14 Bend 1 7 6 103.20861 0.00003
15 Bend 2 1 3 119.86925 -0.00004
16 Bend 2 1 7 126.63613 0.00004
17 Bend 3 1 7 113.49454 -0.00000
18 Bend 3 4 5 128.10174 0.00001
19 Bend 3 4 6 101.52359 -0.00002
20 Bend 4 3 9 124.81249 0.00006
21 Bend 4 6 7 113.93229 0.00001
22 Bend 4 6 10 125.40446 -0.00001
23 Bend 5 4 6 130.37451 0.00001
24 Bend 7 6 10 120.50867 -0.00001
25 Torsion 1 3 4 5 179.29639 -0.00002
26 Torsion 1 3 4 6 -0.83869 -0.00001
27 Torsion 1 7 6 4 -0.94529 -0.00001
28 Torsion 1 7 6 10 -176.66445 0.00003
29 Torsion 2 1 3 4 -179.76741 -0.00000
30 Torsion 2 1 3 9 -0.42531 -0.00001
31 Torsion 2 1 7 6 -179.55413 0.00001
32 Torsion 3 1 2 8 -179.85807 0.00001
33 Torsion 3 1 7 6 0.33903 -0.00000
34 Torsion 3 4 6 7 1.11023 0.00001
35 Torsion 3 4 6 10 176.58484 -0.00002
36 Torsion 4 3 1 7 0.33145 0.00001
37 Torsion 5 4 3 9 -0.06665 -0.00002
38 Torsion 5 4 6 7 -179.02930 0.00002
39 Torsion 5 4 6 10 -3.55469 -0.00001
40 Torsion 6 4 3 9 179.79827 -0.00000
41 Torsion 7 1 2 8 0.02894 -0.00001
42 Torsion 7 1 3 9 179.67356 0.00000
----------------------
Optimization converged
----------------------
Step Energy Delta E Gmax Grms Xrms Xmax Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 26 -392.70915575 -1.5D-06 0.00014 0.00004 0.00067 0.00177 2598.8
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 1.33258 0.00001
2 Stretch 1 3 1.36179 -0.00007
3 Stretch 1 7 1.28276 -0.00001
4 Stretch 2 8 0.96387 -0.00011
5 Stretch 3 4 1.40325 0.00010
6 Stretch 3 9 1.00446 0.00007
7 Stretch 4 5 1.20637 0.00014
8 Stretch 4 6 1.36613 -0.00008
9 Stretch 6 7 1.38729 -0.00001
10 Stretch 6 10 1.00266 0.00006
11 Bend 1 2 8 107.93457 0.00001
12 Bend 1 3 4 107.82957 -0.00002
13 Bend 1 3 9 127.35447 -0.00004
14 Bend 1 7 6 103.20861 0.00003
15 Bend 2 1 3 119.86925 -0.00004
16 Bend 2 1 7 126.63613 0.00004
17 Bend 3 1 7 113.49454 -0.00000
18 Bend 3 4 5 128.10174 0.00001
19 Bend 3 4 6 101.52359 -0.00002
20 Bend 4 3 9 124.81249 0.00006
21 Bend 4 6 7 113.93229 0.00001
22 Bend 4 6 10 125.40446 -0.00001
23 Bend 5 4 6 130.37451 0.00001
24 Bend 7 6 10 120.50867 -0.00001
25 Torsion 1 3 4 5 179.29639 -0.00002
26 Torsion 1 3 4 6 -0.83869 -0.00001
27 Torsion 1 7 6 4 -0.94529 -0.00001
28 Torsion 1 7 6 10 -176.66445 0.00003
29 Torsion 2 1 3 4 -179.76741 -0.00000
30 Torsion 2 1 3 9 -0.42531 -0.00001
31 Torsion 2 1 7 6 -179.55413 0.00001
32 Torsion 3 1 2 8 -179.85807 0.00001
33 Torsion 3 1 7 6 0.33903 -0.00000
34 Torsion 3 4 6 7 1.11023 0.00001
35 Torsion 3 4 6 10 176.58484 -0.00002
36 Torsion 4 3 1 7 0.33145 0.00001
37 Torsion 5 4 3 9 -0.06665 -0.00002
38 Torsion 5 4 6 7 -179.02930 0.00002
39 Torsion 5 4 6 10 -3.55469 -0.00001
40 Torsion 6 4 3 9 179.79827 -0.00000
41 Torsion 7 1 2 8 0.02894 -0.00001
42 Torsion 7 1 3 9 179.67356 0.00000
Geometry "geometry" -> "geometry"
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -0.29735496 -0.97342835 0.08625111
2 O 8.0000 -0.92848788 -2.14669574 0.11589970
3 N 7.0000 -1.00618644 0.17329798 -0.10622226
4 C 6.0000 -0.10024093 1.24488412 -0.09814969
5 O 8.0000 -0.33439889 2.41877266 -0.24808141
6 N 7.0000 1.08339183 0.59991946 0.12398597
7 N 7.0000 0.96278033 -0.77836081 0.22584534
8 H 1.0000 -0.26945303 -2.83461072 0.26249732
9 H 1.0000 -1.99744054 0.26143689 -0.24254339
10 H 1.0000 1.98639643 1.03503262 0.14816612
Atomic Mass
-----------
C 12.000000
O 15.994910
N 14.003070
H 1.007825
Effective nuclear repulsion energy (a.u.) 302.7939719047
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-10.3732096707 4.2163664959 1.4069731579
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 1.33258 -0.01094
2 Stretch 1 3 1.36179 -0.01360
3 Stretch 1 7 1.28276 -0.00314
4 Stretch 2 8 0.96387 0.00090
5 Stretch 3 4 1.40325 -0.00617
6 Stretch 3 9 1.00446 0.00010
7 Stretch 4 5 1.20637 -0.00541
8 Stretch 4 6 1.36613 -0.00322
9 Stretch 6 7 1.38729 -0.00397
10 Stretch 6 10 1.00266 -0.00010
11 Bend 1 2 8 107.93457 -2.73733
12 Bend 1 3 4 107.82957 -0.16885
13 Bend 1 3 9 127.35447 -0.36445
14 Bend 1 7 6 103.20861 -0.29727
15 Bend 2 1 3 119.86925 -3.55767
16 Bend 2 1 7 126.63613 3.03111
17 Bend 3 1 7 113.49454 0.55240
18 Bend 3 4 5 128.10174 0.11369
19 Bend 3 4 6 101.52359 0.21590
20 Bend 4 3 9 124.81249 2.15804
21 Bend 4 6 7 113.93229 -0.27080
22 Bend 4 6 10 125.40446 -0.19282
23 Bend 5 4 6 130.37451 -0.32970
24 Bend 7 6 10 120.50867 0.30917
25 Torsion 1 3 4 5 179.29639 0.84919
26 Torsion 1 3 4 6 -0.83869 0.78903
27 Torsion 1 7 6 4 -0.94529 -1.58352
28 Torsion 1 7 6 10 -176.66445 2.57303
29 Torsion 2 1 3 4 -179.76741 -3.82496
30 Torsion 2 1 3 9 -0.42531 9.93849
31 Torsion 2 1 7 6 -179.55413 3.99267
32 Torsion 3 1 2 8 -179.85807 -143.76181
33 Torsion 3 1 7 6 0.33903 2.08765
34 Torsion 3 4 6 7 1.11023 0.46269
35 Torsion 3 4 6 10 176.58484 -3.93059
36 Torsion 4 3 1 7 0.33145 -1.93161
37 Torsion 5 4 3 9 -0.06665 -12.04587
38 Torsion 5 4 6 7 -179.02930 0.40104
39 Torsion 5 4 6 10 -3.55469 -3.99224
40 Torsion 6 4 3 9 179.79827 -12.10603
41 Torsion 7 1 2 8 0.02894 -145.85902
42 Torsion 7 1 3 9 179.67356 11.83184
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.51821 | 1.33258
3 N | 1 C | 2.57341 | 1.36179
4 C | 3 N | 2.65175 | 1.40325
5 O | 4 C | 2.27970 | 1.20637
6 N | 4 C | 2.58161 | 1.36613
7 N | 1 C | 2.42407 | 1.28276
7 N | 6 N | 2.62160 | 1.38729
8 H | 2 O | 1.82145 | 0.96387
9 H | 3 N | 1.89815 | 1.00446
10 H | 6 N | 1.89475 | 1.00266
------------------------------------------------------------------------------
number of included internuclear distances: 10
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 3 N | 119.87
2 O | 1 C | 7 N | 126.64
3 N | 1 C | 7 N | 113.49
1 C | 2 O | 8 H | 107.93
1 C | 3 N | 4 C | 107.83
1 C | 3 N | 9 H | 127.35
4 C | 3 N | 9 H | 124.81
3 N | 4 C | 5 O | 128.10
3 N | 4 C | 6 N | 101.52
5 O | 4 C | 6 N | 130.37
4 C | 6 N | 7 N | 113.93
4 C | 6 N | 10 H | 125.40
7 N | 6 N | 10 H | 120.51
1 C | 7 N | 6 N | 103.21
------------------------------------------------------------------------------
number of included internuclear angles: 14
==============================================================================
Task times cpu: 2589.2s wall: 2598.8s
NWChem Input Module
-------------------
NWChem Nuclear Hessian and Frequency Analysis
---------------------------------------------
MetaGGA xc detected
NWChem Finite-difference Hessian
--------------------------------
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 2600.1
Time prior to 1st pass: 2600.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62253510
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -392.7091561110 -6.96D+02 3.66D-07 7.52D-09 2607.1
d= 0,ls=0.0,diis 2 -392.7091561112 -1.57D-10 2.24D-07 1.12D-08 2614.1
Total DFT energy = -392.709156111183
One electron energy = -1134.688222331880
Coulomb energy = 489.009815439636
Exchange-Corr. energy = -49.824721123607
Nuclear repulsion energy = 302.793971904668
Numeric. integr. density = 51.999986631047
Total iterative time = 13.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.970456D+01
MO Center= -9.3D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553998 2 O s 31 0.464392 2 O s
39 0.025285 2 O s
Vector 2 Occ=2.000000D+00 E=-1.960211D+01
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553997 5 O s 118 0.464456 5 O s
126 0.029990 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482379D+01
MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560329 6 N s 147 0.458878 6 N s
155 0.039790 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481975D+01
MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560312 3 N s 60 0.458888 3 N s
68 0.038250 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479211D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458861 7 N s
184 0.041111 7 N s 188 -0.029095 7 N s
Vector 6 Occ=2.000000D+00 E=-1.069532D+01
MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566484 1 C s 2 0.453216 1 C s
10 0.070011 1 C s 6 0.028084 1 C s
Vector 7 Occ=2.000000D+00 E=-1.069092D+01
MO Center= -1.0D-01, 1.2D+00, -9.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566502 4 C s 89 0.453284 4 C s
97 0.068588 4 C s 93 0.026716 4 C s
Vector 8 Occ=2.000000D+00 E=-1.260614D+00
MO Center= -4.7D-01, -1.4D+00, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.404387 2 O s 39 0.250202 2 O s
6 0.212023 1 C s 64 0.154095 3 N s
180 0.142931 7 N s 31 -0.138058 2 O s
151 0.129296 6 N s 10 0.099499 1 C s
93 0.091120 4 C s 2 -0.088596 1 C s
Vector 9 Occ=2.000000D+00 E=-1.209617D+00
MO Center= -1.2D-01, 1.4D-01, 3.0D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.274245 2 O s 151 -0.231234 6 N s
122 -0.223291 5 O s 93 -0.209190 4 C s
39 0.198355 2 O s 126 -0.172699 5 O s
64 -0.165052 3 N s 180 -0.130932 7 N s
97 -0.096359 4 C s 31 -0.093661 2 O s
Vector 10 Occ=2.000000D+00 E=-1.147442D+00
MO Center= -3.0D-02, 1.2D+00, -8.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.397162 5 O s 126 0.263967 5 O s
180 -0.198306 7 N s 151 -0.163458 6 N s
118 -0.136774 5 O s 35 0.125121 2 O s
93 0.115815 4 C s 95 0.113647 4 C py
91 0.096414 4 C py 6 -0.089199 1 C s
Vector 11 Occ=2.000000D+00 E=-1.047854D+00
MO Center= -3.4D-01, 1.2D-01, -2.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.419538 3 N s 151 -0.234912 6 N s
68 0.183952 3 N s 180 -0.172890 7 N s
60 -0.144106 3 N s 155 -0.124512 6 N s
184 -0.098514 7 N s 59 -0.092838 3 N s
147 0.082840 6 N s 6 0.074991 1 C s
Vector 12 Occ=2.000000D+00 E=-9.401697D-01
MO Center= 5.3D-01, 3.5D-03, 9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.301647 6 N s 180 -0.297784 7 N s
6 -0.216455 1 C s 122 -0.139943 5 O s
155 0.139283 6 N s 93 0.135450 4 C s
184 -0.119366 7 N s 35 0.112422 2 O s
147 -0.101302 6 N s 176 0.100436 7 N s
Vector 13 Occ=2.000000D+00 E=-7.758241D-01
MO Center= -2.0D-01, -3.7D-01, 4.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.214103 4 C s 37 -0.177787 2 O py
66 0.153520 3 N py 152 -0.141353 6 N px
6 -0.135143 1 C s 7 0.129810 1 C px
33 -0.119734 2 O py 225 -0.117776 10 H s
41 -0.116860 2 O py 151 -0.114776 6 N s
Vector 14 Occ=2.000000D+00 E=-7.560400D-01
MO Center= -3.0D-01, -1.7D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.238923 1 C s 180 -0.168198 7 N s
65 0.155158 3 N px 93 0.149863 4 C s
215 -0.144716 9 H s 37 0.143466 2 O py
64 -0.139122 3 N s 152 -0.128168 6 N px
68 -0.115341 3 N s 153 0.114118 6 N py
Vector 15 Occ=2.000000D+00 E=-6.630988D-01
MO Center= -2.9D-01, -4.2D-01, 3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.197896 1 C py 66 -0.156174 3 N py
93 -0.149884 4 C s 182 0.147594 7 N py
153 -0.143550 6 N py 4 0.128274 1 C py
37 -0.127764 2 O py 65 0.128226 3 N px
126 0.124345 5 O s 215 -0.120955 9 H s
Vector 16 Occ=2.000000D+00 E=-6.349450D-01
MO Center= -1.2D-01, -6.5D-01, 7.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.215104 2 O py 153 -0.162287 6 N py
66 0.147074 3 N py 33 0.144597 2 O py
41 0.143594 2 O py 205 -0.133704 8 H s
8 -0.125509 1 C py 93 0.114388 4 C s
94 -0.113251 4 C px 149 -0.106417 6 N py
Vector 17 Occ=2.000000D+00 E=-5.982119D-01
MO Center= 5.6D-03, 3.8D-01, -8.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.216107 6 N px 65 0.200951 3 N px
94 -0.159140 4 C px 225 0.153891 10 H s
148 0.144673 6 N px 215 -0.140916 9 H s
61 0.133187 3 N px 156 0.115761 6 N px
90 -0.106620 4 C px 224 0.106339 10 H s
Vector 18 Occ=2.000000D+00 E=-5.948538D-01
MO Center= -9.1D-02, -6.5D-02, 3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.165425 1 C pz 67 0.159694 3 N pz
38 0.140763 2 O pz 154 0.136909 6 N pz
71 0.126651 3 N pz 183 0.125471 7 N pz
42 0.121034 2 O pz 96 0.113528 4 C pz
94 -0.111718 4 C px 152 0.106928 6 N px
Vector 19 Occ=2.000000D+00 E=-5.334399D-01
MO Center= -5.0D-01, 7.4D-01, -1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 0.265514 5 O s 124 0.251560 5 O py
36 0.223130 2 O px 122 0.206221 5 O s
120 0.178147 5 O py 95 -0.174394 4 C py
40 0.173445 2 O px 128 0.159980 5 O py
32 0.152158 2 O px 93 -0.146394 4 C s
Vector 20 Occ=2.000000D+00 E=-5.119141D-01
MO Center= -4.2D-01, -4.6D-01, 2.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.285957 2 O pz 42 0.251903 2 O pz
34 0.190916 2 O pz 96 -0.174187 4 C pz
125 -0.156265 5 O pz 154 -0.135020 6 N pz
129 -0.131615 5 O pz 9 0.121069 1 C pz
158 -0.114715 6 N pz 92 -0.109619 4 C pz
Vector 21 Occ=2.000000D+00 E=-5.111387D-01
MO Center= -4.4D-01, -2.7D-01, -8.8D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.254392 2 O px 39 -0.199277 2 O s
40 0.197576 2 O px 124 -0.187775 5 O py
32 0.173540 2 O px 126 -0.152297 5 O s
120 -0.133358 5 O py 122 -0.131267 5 O s
7 -0.127706 1 C px 35 -0.127689 2 O s
Vector 22 Occ=2.000000D+00 E=-4.295281D-01
MO Center= 2.0D-01, 4.1D-01, 1.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.225442 5 O pz 183 -0.217501 7 N pz
129 0.191323 5 O pz 154 -0.183275 6 N pz
187 -0.178749 7 N pz 38 0.159187 2 O pz
158 -0.154210 6 N pz 121 0.150964 5 O pz
42 0.146247 2 O pz 179 -0.140570 7 N pz
Vector 23 Occ=2.000000D+00 E=-4.258793D-01
MO Center= 7.9D-01, -3.1D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.253599 7 N s 181 0.252967 7 N px
185 0.214342 7 N px 184 0.212515 7 N s
177 0.177725 7 N px 182 -0.173006 7 N py
186 -0.152406 7 N py 6 -0.140945 1 C s
123 0.138305 5 O px 151 -0.129388 6 N s
Vector 24 Occ=2.000000D+00 E=-3.943359D-01
MO Center= -5.3D-01, 9.7D-02, -3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.323255 3 N pz 71 0.295704 3 N pz
63 0.207623 3 N pz 38 -0.174542 2 O pz
154 -0.175131 6 N pz 42 -0.163720 2 O pz
158 -0.160257 6 N pz 125 -0.133408 5 O pz
34 -0.116740 2 O pz 129 -0.115178 5 O pz
Vector 25 Occ=2.000000D+00 E=-3.570416D-01
MO Center= -1.2D-01, 1.6D+00, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.364567 5 O px 127 0.331504 5 O px
119 0.247471 5 O px 184 -0.146696 7 N s
112 0.143984 4 C dxy 159 -0.144494 6 N s
66 0.127881 3 N py 182 0.108003 7 N py
153 -0.093845 6 N py 152 0.089638 6 N px
Vector 26 Occ=2.000000D+00 E=-2.906425D-01
MO Center= 3.1D-01, 2.9D-01, 4.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.245072 6 N pz 154 0.236329 6 N pz
183 -0.228735 7 N pz 187 -0.225059 7 N pz
125 -0.215209 5 O pz 129 -0.199693 5 O pz
9 -0.164403 1 C pz 13 -0.155892 1 C pz
150 0.154303 6 N pz 179 -0.150633 7 N pz
Vector 27 Occ=0.000000D+00 E=-1.156787D-02
MO Center= -6.8D-01, -2.3D+00, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.841330 4 C s 207 -1.717438 8 H s
188 1.538716 7 N s 16 -1.476699 1 C py
14 -1.424491 1 C s 72 1.226007 3 N s
217 -0.969849 9 H s 103 -0.608384 4 C py
73 -0.456589 3 N px 227 -0.444584 10 H s
Vector 28 Occ=0.000000D+00 E= 6.616229D-03
MO Center= 2.9D-01, -3.9D-01, 5.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
207 1.597994 8 H s 227 -1.490337 10 H s
217 -1.317128 9 H s 16 1.079239 1 C py
188 1.003510 7 N s 160 0.707047 6 N px
161 0.530109 6 N py 226 -0.526432 10 H s
73 -0.474504 3 N px 130 0.459184 5 O s
Vector 29 Occ=0.000000D+00 E= 1.166959D-02
MO Center= 1.8D-01, 4.5D-01, -3.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.197210 9 H s 227 -2.178831 10 H s
188 1.987188 7 N s 14 -1.607969 1 C s
160 1.576714 6 N px 73 1.556103 3 N px
101 1.519654 4 C s 159 -1.500744 6 N s
16 -0.954391 1 C py 216 0.782101 9 H s
Vector 30 Occ=0.000000D+00 E= 4.195014D-02
MO Center= -3.0D-01, -3.8D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.599534 1 C pz 104 0.974650 4 C pz
75 -0.740668 3 N pz 191 -0.443014 7 N pz
160 0.337915 6 N px 16 0.317335 1 C py
162 -0.237280 6 N pz 46 -0.232296 2 O pz
133 -0.219476 5 O pz 97 0.207539 4 C s
Vector 31 Occ=0.000000D+00 E= 5.160519D-02
MO Center= -8.0D-02, -3.9D-02, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.386657 1 C s 101 5.031527 4 C s
72 -3.450924 3 N s 188 -3.166827 7 N s
97 1.914727 4 C s 10 1.873367 1 C s
217 -1.658320 9 H s 227 -1.583971 10 H s
73 -1.467609 3 N px 159 -1.467211 6 N s
Vector 32 Occ=0.000000D+00 E= 5.991175D-02
MO Center= -1.2D+00, 8.7D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
103 -3.714208 4 C py 101 3.694313 4 C s
16 -3.018718 1 C py 159 -2.672631 6 N s
72 -2.388673 3 N s 15 -2.290700 1 C px
130 2.156259 5 O s 43 -2.090495 2 O s
207 -1.940800 8 H s 10 1.471622 1 C s
Vector 33 Occ=0.000000D+00 E= 6.227268D-02
MO Center= 3.9D-01, -3.6D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.964353 7 N s 15 -4.343757 1 C px
159 -2.840151 6 N s 72 -2.234920 3 N s
16 2.068821 1 C py 101 1.822385 4 C s
102 1.731665 4 C px 217 -1.638609 9 H s
130 -1.551766 5 O s 207 1.285721 8 H s
Vector 34 Occ=0.000000D+00 E= 7.021867D-02
MO Center= 2.0D-01, -4.1D-01, 9.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.673542 1 C pz 191 -0.562211 7 N pz
187 -0.375205 7 N pz 104 0.366859 4 C pz
162 0.344335 6 N pz 9 0.328718 1 C pz
100 -0.268978 4 C pz 75 -0.259255 3 N pz
183 -0.243433 7 N pz 5 0.211965 1 C pz
Vector 35 Occ=0.000000D+00 E= 8.417597D-02
MO Center= -3.7D-01, 3.6D-01, -3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.071129 1 C pz 104 -1.751458 4 C pz
191 -0.768452 7 N pz 100 0.465211 4 C pz
160 -0.436229 6 N px 162 0.435870 6 N pz
46 -0.386917 2 O pz 75 -0.361636 3 N pz
133 0.293022 5 O pz 226 0.258823 10 H s
Vector 36 Occ=0.000000D+00 E= 9.178907D-02
MO Center= -2.7D-01, 9.6D-01, -8.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.838043 4 C pz 17 -0.925462 1 C pz
162 -0.739408 6 N pz 133 -0.657396 5 O pz
100 0.604842 4 C pz 75 -0.530732 3 N pz
191 0.498301 7 N pz 13 0.323265 1 C pz
96 0.289224 4 C pz 71 -0.239354 3 N pz
Vector 37 Occ=0.000000D+00 E= 9.637436D-02
MO Center= 2.4D-02, -7.9D-01, 9.2D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -7.199571 7 N s 72 6.658407 3 N s
14 5.212945 1 C s 159 4.650730 6 N s
16 -4.491775 1 C py 101 -3.761919 4 C s
207 -3.726012 8 H s 103 3.485894 4 C py
43 -3.049520 2 O s 102 2.913793 4 C px
Vector 38 Occ=0.000000D+00 E= 1.088676D-01
MO Center= -1.4D-01, 9.5D-01, -6.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.510230 6 N s 14 8.344726 1 C s
101 -7.772823 4 C s 102 -6.489267 4 C px
72 -3.412831 3 N s 227 3.121030 10 H s
103 3.048847 4 C py 217 -3.022544 9 H s
188 -2.674497 7 N s 15 -2.374535 1 C px
Vector 39 Occ=0.000000D+00 E= 1.178067D-01
MO Center= 7.8D-02, -9.8D-01, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.164650 4 C s 14 -17.339566 1 C s
188 11.920059 7 N s 16 -10.588820 1 C py
159 -8.514085 6 N s 103 -7.779129 4 C py
207 -3.205130 8 H s 74 -2.796742 3 N py
190 2.720129 7 N py 161 2.615689 6 N py
Vector 40 Occ=0.000000D+00 E= 1.366161D-01
MO Center= -2.5D-02, 1.6D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.632235 6 N s 188 -2.540571 7 N s
14 2.325934 1 C s 73 -2.326329 3 N px
16 2.302226 1 C py 101 -2.143676 4 C s
72 -1.775108 3 N s 160 -1.501820 6 N px
217 -1.454132 9 H s 161 -1.437707 6 N py
Vector 41 Occ=0.000000D+00 E= 1.380853D-01
MO Center= -2.4D+00, 1.7D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.200113 6 N s 14 8.969273 1 C s
16 7.024749 1 C py 101 -7.011566 4 C s
73 -6.090964 3 N px 188 -5.675688 7 N s
217 -4.835290 9 H s 72 -4.800357 3 N s
103 3.217406 4 C py 160 -3.093381 6 N px
Vector 42 Occ=0.000000D+00 E= 1.439717D-01
MO Center= 1.1D+00, 4.9D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.246083 1 C s 188 7.246080 7 N s
159 -6.506218 6 N s 161 5.171053 6 N py
101 -4.292868 4 C s 190 3.693722 7 N py
160 3.597765 6 N px 227 -2.514809 10 H s
72 2.353161 3 N s 74 1.858039 3 N py
Vector 43 Occ=0.000000D+00 E= 1.527749D-01
MO Center= 1.7D+00, 5.0D-01, 1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.224096 7 N s 159 -6.912527 6 N s
160 -4.407695 6 N px 190 4.254510 7 N py
227 3.414630 10 H s 73 -3.344704 3 N px
101 -2.969414 4 C s 161 2.592953 6 N py
16 -1.967771 1 C py 97 -1.917888 4 C s
Vector 44 Occ=0.000000D+00 E= 1.726425D-01
MO Center= -3.9D-01, -1.2D+00, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.927285 4 C s 16 -12.268448 1 C py
14 -9.664839 1 C s 159 -6.688038 6 N s
10 5.268612 1 C s 103 -5.148096 4 C py
188 4.728469 7 N s 207 -4.050575 8 H s
190 3.707873 7 N py 160 -2.478956 6 N px
Vector 45 Occ=0.000000D+00 E= 1.854003D-01
MO Center= 3.8D-01, -5.3D-01, 1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.719617 4 C s 97 -3.331551 4 C s
15 -2.634901 1 C px 188 -2.474294 7 N s
189 2.409023 7 N px 103 -2.354590 4 C py
160 -2.144584 6 N px 72 -1.993228 3 N s
190 -1.999740 7 N py 43 -1.981174 2 O s
Vector 46 Occ=0.000000D+00 E= 2.001966D-01
MO Center= 9.0D-02, 3.8D-02, -9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.398275 4 C s 159 -6.320509 6 N s
72 -6.124387 3 N s 16 -5.398627 1 C py
14 -4.455113 1 C s 97 4.292211 4 C s
103 -3.991261 4 C py 188 1.971268 7 N s
73 -1.762380 3 N px 162 1.567981 6 N pz
Vector 47 Occ=0.000000D+00 E= 2.009428D-01
MO Center= -1.7D-01, 3.4D-01, 9.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.356847 4 C s 16 -4.592495 1 C py
72 -4.502312 3 N s 159 -4.339255 6 N s
14 -4.075367 1 C s 103 -2.932333 4 C py
97 2.819713 4 C s 104 1.755388 4 C pz
75 -1.697911 3 N pz 162 -1.596219 6 N pz
Vector 48 Occ=0.000000D+00 E= 2.078852D-01
MO Center= 6.5D-01, -8.0D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.856669 7 N pz 162 -2.145922 6 N pz
17 -1.167524 1 C pz 75 0.859873 3 N pz
46 -0.685618 2 O pz 159 0.660200 6 N s
187 -0.588279 7 N pz 189 -0.426177 7 N px
104 0.399518 4 C pz 188 -0.341709 7 N s
Vector 49 Occ=0.000000D+00 E= 2.179454D-01
MO Center= 1.4D-01, -1.1D+00, 1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.877545 1 C s 72 -8.805786 3 N s
16 6.055541 1 C py 188 -4.143606 7 N s
10 4.096167 1 C s 97 3.779881 4 C s
101 -3.506894 4 C s 206 2.987724 8 H s
159 -2.749863 6 N s 184 1.871215 7 N s
Vector 50 Occ=0.000000D+00 E= 2.294367D-01
MO Center= -5.0D-01, 1.0D-01, -2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.195260 1 C s 16 5.370915 1 C py
74 5.387004 3 N py 15 -3.842765 1 C px
102 3.578235 4 C px 101 -3.193464 4 C s
190 -3.060845 7 N py 160 2.803429 6 N px
159 -2.416960 6 N s 161 -2.309195 6 N py
Vector 51 Occ=0.000000D+00 E= 2.425362D-01
MO Center= -1.8D-01, -4.3D-01, 2.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.526620 6 N s 101 -11.623510 4 C s
14 8.843610 1 C s 72 -8.171752 3 N s
16 7.336447 1 C py 190 -6.267553 7 N py
188 -4.862188 7 N s 74 4.270476 3 N py
15 -3.853348 1 C px 43 -3.592469 2 O s
Vector 52 Occ=0.000000D+00 E= 2.481968D-01
MO Center= -1.2D-01, -9.4D-01, -1.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.524431 1 C s 16 8.032375 1 C py
101 -7.895443 4 C s 161 6.243003 6 N py
188 6.050073 7 N s 10 5.783770 1 C s
72 -5.645359 3 N s 159 -4.298849 6 N s
73 -2.985042 3 N px 97 2.770626 4 C s
Vector 53 Occ=0.000000D+00 E= 2.507014D-01
MO Center= -6.3D-01, -1.2D+00, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.754282 1 C pz 46 -1.976210 2 O pz
14 1.859898 1 C s 101 -1.602173 4 C s
191 -1.601995 7 N pz 16 1.557673 1 C py
75 -1.289783 3 N pz 72 -1.140583 3 N s
10 0.815154 1 C s 133 -0.605526 5 O pz
Vector 54 Occ=0.000000D+00 E= 2.700833D-01
MO Center= -3.6D-02, 2.4D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.628046 1 C s 159 6.145879 6 N s
188 -5.757555 7 N s 73 -4.655853 3 N px
216 -4.223069 9 H s 226 -3.891503 10 H s
10 3.678444 1 C s 74 3.463111 3 N py
97 2.542948 4 C s 101 -2.533959 4 C s
Vector 55 Occ=0.000000D+00 E= 2.819525D-01
MO Center= -6.5D-02, 2.7D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -10.993146 7 N s 14 10.561544 1 C s
101 -9.063710 4 C s 226 4.390803 10 H s
74 4.329766 3 N py 160 -4.067725 6 N px
43 -3.977072 2 O s 73 3.990185 3 N px
216 3.743253 9 H s 161 -3.531044 6 N py
Vector 56 Occ=0.000000D+00 E= 2.935213D-01
MO Center= 4.8D-02, -5.6D-02, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.411706 7 N s 72 -12.286997 3 N s
161 8.912117 6 N py 159 -8.220406 6 N s
216 6.037576 9 H s 73 5.192504 3 N px
101 -5.139644 4 C s 190 5.069887 7 N py
102 -4.825721 4 C px 14 4.221982 1 C s
Vector 57 Occ=0.000000D+00 E= 3.041836D-01
MO Center= -6.1D-01, -4.3D-01, 1.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.885307 6 N s 188 -7.271701 7 N s
72 6.056117 3 N s 101 -4.127865 4 C s
160 -3.408140 6 N px 16 -2.873860 1 C py
45 -2.699063 2 O py 206 -2.362713 8 H s
130 -2.290710 5 O s 189 2.130791 7 N px
Vector 58 Occ=0.000000D+00 E= 3.187251D-01
MO Center= 6.1D-02, 4.4D-01, 8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -16.979199 7 N s 159 15.623309 6 N s
190 -8.572258 7 N py 101 7.828830 4 C s
14 -6.465106 1 C s 206 -4.587182 8 H s
103 -4.154878 4 C py 43 3.991725 2 O s
161 -3.943578 6 N py 97 3.618379 4 C s
Vector 59 Occ=0.000000D+00 E= 3.206869D-01
MO Center= -3.3D-01, 1.7D+00, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 3.007918 4 C pz 188 2.939075 7 N s
159 -2.536473 6 N s 133 -2.450750 5 O pz
17 -2.251143 1 C pz 190 1.502957 7 N py
162 -1.358091 6 N pz 46 1.198910 2 O pz
101 -1.137082 4 C s 191 0.977516 7 N pz
Vector 60 Occ=0.000000D+00 E= 3.355284D-01
MO Center= 3.2D-02, 9.5D-01, -5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.008571 1 C s 101 -13.050964 4 C s
188 -7.840560 7 N s 72 6.017033 3 N s
73 5.766083 3 N px 103 5.454467 4 C py
16 5.222235 1 C py 97 -3.925205 4 C s
161 3.115229 6 N py 216 3.097298 9 H s
Vector 61 Occ=0.000000D+00 E= 3.398523D-01
MO Center= -4.6D-02, 1.3D+00, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 33.866610 6 N s 188 -31.505634 7 N s
14 17.393819 1 C s 101 -17.305375 4 C s
190 -9.679184 7 N py 103 8.571448 4 C py
161 -7.592048 6 N py 97 -6.099513 4 C s
16 5.779424 1 C py 73 4.407911 3 N px
Vector 62 Occ=0.000000D+00 E= 3.497008D-01
MO Center= 2.1D-02, 1.1D+00, -6.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 21.153201 6 N s 188 -13.970143 7 N s
14 9.933342 1 C s 101 -9.807071 4 C s
160 -8.994004 6 N px 73 -7.755563 3 N px
161 -5.923970 6 N py 72 -5.712029 3 N s
103 5.573704 4 C py 16 4.730912 1 C py
Vector 63 Occ=0.000000D+00 E= 3.645510D-01
MO Center= 1.1D-02, 3.6D-01, 3.1D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 29.314069 6 N s 188 -22.901071 7 N s
101 -20.678615 4 C s 14 18.265665 1 C s
16 15.537658 1 C py 72 -11.665438 3 N s
190 -10.794647 7 N py 161 -9.174123 6 N py
103 8.088372 4 C py 130 7.004798 5 O s
Vector 64 Occ=0.000000D+00 E= 3.762955D-01
MO Center= -3.4D-01, -1.2D+00, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 15.047189 7 N s 43 -13.233851 2 O s
101 10.025227 4 C s 159 -9.538465 6 N s
16 -6.742756 1 C py 97 5.703683 4 C s
160 5.328520 6 N px 14 -4.186828 1 C s
161 4.136763 6 N py 74 -3.962618 3 N py
Vector 65 Occ=0.000000D+00 E= 3.880219D-01
MO Center= 3.5D-02, -2.7D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.231246 4 C s 16 -9.056366 1 C py
160 -8.126559 6 N px 14 -6.634656 1 C s
188 6.422491 7 N s 159 -5.920026 6 N s
190 5.713300 7 N py 226 5.612903 10 H s
72 -5.501307 3 N s 10 5.412753 1 C s
Vector 66 Occ=0.000000D+00 E= 4.035162D-01
MO Center= -6.4D-01, 1.2D+00, -1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.079788 5 O s 188 -10.089429 7 N s
74 -6.493153 3 N py 161 -5.023900 6 N py
159 4.707319 6 N s 132 -4.304428 5 O py
97 -4.227219 4 C s 101 -3.399585 4 C s
190 -3.281692 7 N py 45 -3.093785 2 O py
Vector 67 Occ=0.000000D+00 E= 4.761681D-01
MO Center= -4.6D-01, -3.4D-03, -3.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.904471 6 N s 101 -7.753059 4 C s
216 -6.568773 9 H s 73 -5.490912 3 N px
16 4.951592 1 C py 188 -4.825213 7 N s
130 4.252624 5 O s 14 4.057767 1 C s
12 3.438790 1 C py 43 3.093748 2 O s
Vector 68 Occ=0.000000D+00 E= 5.057318D-01
MO Center= -3.8D-02, 3.1D-01, -1.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.095230 6 N s 188 -12.899617 7 N s
97 -11.444649 4 C s 101 -9.806420 4 C s
14 7.801840 1 C s 10 7.532968 1 C s
190 -5.377065 7 N py 130 4.332656 5 O s
74 3.898682 3 N py 226 -3.877610 10 H s
Vector 69 Occ=0.000000D+00 E= 5.217792D-01
MO Center= -2.5D-01, -6.9D-01, 5.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 6.605840 6 N s 10 6.092484 1 C s
97 -4.730911 4 C s 188 -4.510565 7 N s
206 -3.385189 8 H s 16 -3.057757 1 C py
130 2.508303 5 O s 43 -2.485749 2 O s
101 2.450086 4 C s 190 -2.412159 7 N py
Vector 70 Occ=0.000000D+00 E= 5.368373D-01
MO Center= -1.2D-01, -1.6D-02, -1.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.305490 4 C s 159 -4.578258 6 N s
10 3.280016 1 C s 101 3.170517 4 C s
72 -3.024284 3 N s 188 2.062636 7 N s
190 1.627677 7 N py 93 -1.562173 4 C s
11 1.436684 1 C px 184 -1.319276 7 N s
Vector 71 Occ=0.000000D+00 E= 5.603784D-01
MO Center= 1.4D-02, -6.8D-01, 3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 19.224037 1 C s 97 11.934763 4 C s
14 5.971913 1 C s 101 5.444402 4 C s
188 -5.286005 7 N s 6 -4.998281 1 C s
72 -4.819890 3 N s 43 -4.473967 2 O s
73 -4.395041 3 N px 184 -4.171277 7 N s
Vector 72 Occ=0.000000D+00 E= 5.793988D-01
MO Center= -3.4D-01, -1.4D+00, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.815008 3 N s 10 11.902290 1 C s
14 9.559103 1 C s 68 -6.200689 3 N s
16 5.840522 1 C py 206 5.630474 8 H s
74 4.706963 3 N py 12 4.579466 1 C py
97 4.174521 4 C s 216 3.695862 9 H s
Vector 73 Occ=0.000000D+00 E= 6.007970D-01
MO Center= -2.7D-01, 9.1D-02, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.469026 7 N s 14 -2.322146 1 C s
10 -2.210460 1 C s 159 -2.159045 6 N s
72 1.886127 3 N s 100 -1.773202 4 C pz
190 1.477708 7 N py 16 -1.435570 1 C py
68 1.428514 3 N s 101 1.430527 4 C s
Vector 74 Occ=0.000000D+00 E= 6.078738D-01
MO Center= 5.5D-01, -3.4D-02, 1.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.120285 7 N s 72 8.809355 3 N s
68 6.840681 3 N s 14 -6.607115 1 C s
16 -5.518684 1 C py 99 5.344195 4 C py
159 -5.234790 6 N s 190 5.054214 7 N py
130 -4.999744 5 O s 101 4.658046 4 C s
Vector 75 Occ=0.000000D+00 E= 6.293251D-01
MO Center= -1.7D-01, -6.9D-01, 6.8D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.712830 4 C s 10 -3.451180 1 C s
188 3.335497 7 N s 159 -2.844170 6 N s
99 -2.072723 4 C py 160 1.985251 6 N px
43 1.888624 2 O s 155 -1.567647 6 N s
93 -1.492986 4 C s 68 -1.474344 3 N s
Vector 76 Occ=0.000000D+00 E= 6.318395D-01
MO Center= -2.1D-02, -3.1D-01, 2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.324879 4 C s 159 -9.652375 6 N s
188 8.714995 7 N s 10 -7.850981 1 C s
99 -5.648525 4 C py 43 5.436334 2 O s
160 5.094997 6 N px 155 -4.829610 6 N s
93 -4.327899 4 C s 68 -4.222033 3 N s
Vector 77 Occ=0.000000D+00 E= 6.598430D-01
MO Center= -2.3D-01, 9.4D-01, -1.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.168540 6 N s 216 7.519331 9 H s
72 -6.405142 3 N s 73 5.931757 3 N px
226 -5.855796 10 H s 102 -5.618268 4 C px
101 -4.741586 4 C s 161 4.560418 6 N py
97 -4.238384 4 C s 98 -4.210020 4 C px
Vector 78 Occ=0.000000D+00 E= 6.629246D-01
MO Center= 7.8D-02, -2.5D-01, 4.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.844771 4 C s 11 -6.192839 1 C px
72 -5.601100 3 N s 184 4.974471 7 N s
188 3.108501 7 N s 43 -3.087787 2 O s
93 -2.828756 4 C s 39 -2.706829 2 O s
189 -2.537389 7 N px 98 2.474189 4 C px
Vector 79 Occ=0.000000D+00 E= 6.933307D-01
MO Center= -1.8D-01, -5.6D-01, 8.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 1.407749 4 C pz 26 -0.921238 1 C dxz
97 0.924417 4 C s 159 0.907899 6 N s
72 -0.875054 3 N s 75 -0.796854 3 N pz
162 -0.792579 6 N pz 104 0.775759 4 C pz
213 -0.698771 8 H pz 14 0.615769 1 C s
Vector 80 Occ=0.000000D+00 E= 7.228550D-01
MO Center= -5.8D-01, 4.6D-01, -9.2D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.732351 3 N s 155 -5.586168 6 N s
101 -4.696739 4 C s 73 4.613296 3 N px
12 -4.515077 1 C py 69 3.679776 3 N px
98 3.528144 4 C px 184 -3.469343 7 N s
159 -3.390431 6 N s 10 -3.303686 1 C s
Vector 81 Occ=0.000000D+00 E= 7.269584D-01
MO Center= 2.0D-01, 5.6D-01, 4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.916961 4 C dxz 162 0.825189 6 N pz
184 -0.728977 7 N s 159 0.698034 6 N s
97 -0.604780 4 C s 233 -0.582910 10 H pz
223 0.502553 9 H pz 190 -0.418665 7 N py
104 -0.413295 4 C pz 12 0.392097 1 C py
Vector 82 Occ=0.000000D+00 E= 7.323043D-01
MO Center= -2.9D-02, -5.7D-01, 7.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.833821 1 C s 101 -9.275220 4 C s
99 -6.464956 4 C py 72 -5.364575 3 N s
184 4.947934 7 N s 130 4.060253 5 O s
16 3.570278 1 C py 12 -3.256132 1 C py
161 3.033627 6 N py 70 -2.872782 3 N py
Vector 83 Occ=0.000000D+00 E= 7.348063D-01
MO Center= -2.5D-01, 1.3D+00, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.290378 4 C s 101 8.960258 4 C s
130 -7.024092 5 O s 14 -5.440102 1 C s
10 5.074502 1 C s 99 5.037201 4 C py
98 -4.992645 4 C px 16 -4.053684 1 C py
160 -3.776063 6 N px 132 3.526308 5 O py
Vector 84 Occ=0.000000D+00 E= 7.739909D-01
MO Center= -5.6D-02, 6.0D-01, -2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.946517 4 C dxz 75 0.770490 3 N pz
155 -0.734594 6 N s 162 -0.732493 6 N pz
71 -0.599268 3 N pz 158 0.496123 6 N pz
154 -0.446953 6 N pz 67 0.429625 3 N pz
98 0.374258 4 C px 97 0.360475 4 C s
Vector 85 Occ=0.000000D+00 E= 7.755111D-01
MO Center= 5.9D-01, 4.6D-02, 9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.362951 6 N s 155 -6.818542 6 N s
101 -5.106775 4 C s 68 -4.638405 3 N s
160 -3.831304 6 N px 11 -3.683348 1 C px
73 -3.441559 3 N px 188 3.407502 7 N s
72 -3.379745 3 N s 98 -2.670593 4 C px
Vector 86 Occ=0.000000D+00 E= 8.228782D-01
MO Center= 6.1D-01, 2.0D-01, 1.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.513568 4 C s 188 9.984560 7 N s
159 -8.630204 6 N s 10 7.888185 1 C s
43 -6.063013 2 O s 68 -6.051290 3 N s
161 5.362827 6 N py 226 -4.685642 10 H s
160 4.605033 6 N px 156 3.625808 6 N px
Vector 87 Occ=0.000000D+00 E= 8.315115D-01
MO Center= 2.7D-01, -1.7D-01, 3.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.323610 7 N s 187 1.209606 7 N pz
162 1.182919 6 N pz 191 -1.106012 7 N pz
159 -1.044952 6 N s 184 -1.020750 7 N s
71 -0.975083 3 N pz 10 0.895082 1 C s
75 0.865548 3 N pz 104 -0.801729 4 C pz
Vector 88 Occ=0.000000D+00 E= 8.376042D-01
MO Center= -2.8D-01, -1.7D-02, 8.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.624459 3 N s 72 -10.628438 3 N s
188 8.684982 7 N s 184 -7.172620 7 N s
73 -4.813847 3 N px 155 -4.392900 6 N s
160 -4.056664 6 N px 64 -3.592030 3 N s
226 3.526364 10 H s 130 3.449677 5 O s
Vector 89 Occ=0.000000D+00 E= 8.466300D-01
MO Center= 6.8D-01, -4.4D-01, 1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.915358 6 N s 188 -18.333212 7 N s
14 10.629241 1 C s 101 -9.375424 4 C s
10 9.226842 1 C s 160 -6.856255 6 N px
155 -6.388241 6 N s 73 -4.677600 3 N px
72 -3.928004 3 N s 161 -3.645661 6 N py
Vector 90 Occ=0.000000D+00 E= 8.575382D-01
MO Center= 4.5D-01, -2.2D-01, 4.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -9.242249 7 N s 159 8.873327 6 N s
101 -5.755084 4 C s 14 4.870144 1 C s
68 4.246088 3 N s 97 -3.897167 4 C s
184 3.411604 7 N s 155 -2.520906 6 N s
10 -2.431768 1 C s 161 -2.233064 6 N py
Vector 91 Occ=0.000000D+00 E= 8.629135D-01
MO Center= -2.6D-01, -4.3D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.470902 1 C s 188 7.476251 7 N s
101 7.006282 4 C s 68 -6.838514 3 N s
184 -6.798787 7 N s 14 -5.878255 1 C s
73 -5.526390 3 N px 159 -5.056319 6 N s
12 4.407879 1 C py 16 -4.162149 1 C py
Vector 92 Occ=0.000000D+00 E= 8.700674D-01
MO Center= -3.2D-01, -9.3D-01, 9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.099779 1 C dxz 213 -0.735885 8 H pz
71 -0.660123 3 N pz 191 0.575767 7 N pz
162 -0.561617 6 N pz 17 -0.541650 1 C pz
223 0.528757 9 H pz 187 -0.482245 7 N pz
104 0.415649 4 C pz 158 0.382000 6 N pz
Vector 93 Occ=0.000000D+00 E= 9.229770D-01
MO Center= 1.8D-01, -4.4D-01, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.279250 6 N s 159 -10.521127 6 N s
101 9.036824 4 C s 16 -7.570729 1 C py
14 -7.404431 1 C s 43 -7.421789 2 O s
188 6.016625 7 N s 97 -5.907541 4 C s
184 -5.448981 7 N s 72 5.083051 3 N s
Vector 94 Occ=0.000000D+00 E= 9.498926D-01
MO Center= -4.1D-01, -1.1D-01, -4.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 18.406764 7 N s 10 -9.258014 1 C s
11 -6.997502 1 C px 155 -6.441858 6 N s
68 6.082121 3 N s 12 -5.788008 1 C py
43 -5.686938 2 O s 188 -4.724625 7 N s
185 -4.362969 7 N px 97 -4.264073 4 C s
Vector 95 Occ=0.000000D+00 E= 9.554070D-01
MO Center= 3.2D-01, -2.1D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.623571 6 N s 188 -2.588077 7 N s
184 2.216342 7 N s 155 -1.490052 6 N s
158 -1.450166 6 N pz 71 1.415055 3 N pz
187 1.393157 7 N pz 161 -1.075767 6 N py
130 1.008678 5 O s 99 -0.935697 4 C py
Vector 96 Occ=0.000000D+00 E= 9.707126D-01
MO Center= 6.5D-01, -1.3D-01, 1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 19.016450 6 N s 188 -17.946440 7 N s
155 -10.798689 6 N s 10 7.968320 1 C s
99 -7.750123 4 C py 14 7.356459 1 C s
101 -6.871423 4 C s 190 -6.710523 7 N py
130 6.517479 5 O s 68 -6.071319 3 N s
Vector 97 Occ=0.000000D+00 E= 1.008076D+00
MO Center= -3.4D-01, -7.8D-01, 5.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -7.388898 7 N s 10 7.141254 1 C s
69 -5.609850 3 N px 97 5.251830 4 C s
68 -4.446259 3 N s 99 -4.098904 4 C py
39 -3.423627 2 O s 159 -3.227590 6 N s
155 -3.201575 6 N s 11 3.071006 1 C px
Vector 98 Occ=0.000000D+00 E= 1.031222D+00
MO Center= -3.7D-02, 2.1D-01, 1.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.348144 1 C dyz 71 -1.185936 3 N pz
158 -1.113505 6 N pz 115 0.817942 4 C dyz
100 0.650018 4 C pz 156 0.579584 6 N px
187 0.571840 7 N pz 13 0.554232 1 C pz
223 0.474376 9 H pz 191 -0.457809 7 N pz
Vector 99 Occ=0.000000D+00 E= 1.064028D+00
MO Center= 2.1D-02, 1.4D-01, 2.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.528973 2 O s 101 -5.295159 4 C s
126 -4.624859 5 O s 97 -4.569717 4 C s
99 4.526929 4 C py 39 -4.334119 2 O s
16 3.453337 1 C py 155 3.162288 6 N s
93 3.143747 4 C s 14 3.051128 1 C s
Vector 100 Occ=0.000000D+00 E= 1.071677D+00
MO Center= -9.4D-02, 4.9D-01, -4.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.983118 5 O s 99 -5.782490 4 C py
43 5.426802 2 O s 188 -3.248572 7 N s
126 3.215200 5 O s 128 -3.016051 5 O py
160 2.731996 6 N px 68 -2.663061 3 N s
12 2.539759 1 C py 226 -2.421416 10 H s
Vector 101 Occ=0.000000D+00 E= 1.092672D+00
MO Center= -4.6D-01, -5.0D-03, 8.5D-03, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.313776 7 N s 188 3.540637 7 N s
159 -3.042265 6 N s 11 -2.664419 1 C px
101 2.310119 4 C s 156 2.239423 6 N px
97 2.089940 4 C s 68 -1.916315 3 N s
185 -1.840428 7 N px 43 -1.816535 2 O s
Vector 102 Occ=0.000000D+00 E= 1.099063D+00
MO Center= -6.1D-01, -5.4D-01, -4.2D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.813688 7 N s 184 7.899555 7 N s
159 -7.255325 6 N s 101 7.192709 4 C s
43 -5.329195 2 O s 11 -5.274018 1 C px
14 -5.243714 1 C s 16 -4.820752 1 C py
68 -4.619631 3 N s 97 4.539566 4 C s
Vector 103 Occ=0.000000D+00 E= 1.113133D+00
MO Center= -5.2D-01, -5.1D-01, 8.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.915573 7 N s 10 -6.904645 1 C s
101 -5.529823 4 C s 14 4.573908 1 C s
97 4.523773 4 C s 69 4.482834 3 N px
16 4.013800 1 C py 188 -3.301923 7 N s
103 2.839944 4 C py 185 -2.714434 7 N px
Vector 104 Occ=0.000000D+00 E= 1.152068D+00
MO Center= -7.5D-01, -1.3D+00, 7.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.857910 2 O pz 71 1.372204 3 N pz
17 1.213575 1 C pz 46 -1.159585 2 O pz
115 0.963485 4 C dyz 100 -0.796460 4 C pz
26 0.786753 1 C dxz 38 -0.633094 2 O pz
184 0.634809 7 N s 133 0.580625 5 O pz
Vector 105 Occ=0.000000D+00 E= 1.181906D+00
MO Center= -4.8D-01, 7.1D-01, -8.9D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.260886 2 O s 184 -6.494422 7 N s
11 4.679279 1 C px 126 4.223434 5 O s
130 -3.664723 5 O s 12 3.280125 1 C py
155 2.234075 6 N s 14 2.213813 1 C s
72 2.197820 3 N s 226 -2.061123 10 H s
Vector 106 Occ=0.000000D+00 E= 1.201180D+00
MO Center= -3.6D-01, -1.3D-01, -5.5D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.331206 4 C s 68 -12.958505 3 N s
155 -8.864035 6 N s 184 8.255517 7 N s
11 -6.568689 1 C px 99 -5.679249 4 C py
72 -5.551497 3 N s 69 -4.966478 3 N px
156 4.351625 6 N px 12 3.333799 1 C py
Vector 107 Occ=0.000000D+00 E= 1.218462D+00
MO Center= -1.5D-01, 1.3D+00, 2.2D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.127940 1 C s 68 -1.968364 3 N s
157 -1.949746 6 N py 97 1.881450 4 C s
184 -1.831232 7 N s 129 1.478412 5 O pz
12 1.413506 1 C py 6 -1.367661 1 C s
74 1.276991 3 N py 29 -1.190750 1 C dzz
Vector 108 Occ=0.000000D+00 E= 1.224019D+00
MO Center= -1.0D-01, 7.9D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.229615 1 C s 68 -3.212357 3 N s
157 -2.297225 6 N py 188 -2.225969 7 N s
97 2.137531 4 C s 6 -2.032854 1 C s
29 -1.995374 1 C dzz 12 1.969779 1 C py
74 1.922515 3 N py 14 1.889617 1 C s
Vector 109 Occ=0.000000D+00 E= 1.249035D+00
MO Center= 1.3D-01, 1.2D+00, -3.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.868558 7 N s 157 -2.503801 6 N py
101 2.414940 4 C s 14 -2.363596 1 C s
184 -2.251550 7 N s 126 -2.190468 5 O s
68 2.012455 3 N s 97 1.996683 4 C s
99 1.761756 4 C py 39 1.632998 2 O s
Vector 110 Occ=0.000000D+00 E= 1.257289D+00
MO Center= 8.1D-03, 8.5D-01, -6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.456404 4 C s 101 2.756353 4 C s
10 2.369724 1 C s 72 -2.348126 3 N s
157 -2.310337 6 N py 126 -2.238345 5 O s
188 2.225959 7 N s 127 -1.723145 5 O px
39 1.680107 2 O s 14 -1.604363 1 C s
Vector 111 Occ=0.000000D+00 E= 1.307363D+00
MO Center= -5.5D-01, -9.5D-02, -2.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.809531 2 O s 126 -9.592350 5 O s
159 -9.035119 6 N s 12 8.061822 1 C py
97 7.906655 4 C s 188 7.469837 7 N s
184 -6.996271 7 N s 10 -5.982627 1 C s
11 6.010430 1 C px 155 5.460354 6 N s
Vector 112 Occ=0.000000D+00 E= 1.331807D+00
MO Center= -5.3D-02, -9.4D-02, 6.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.504907 1 C s 97 -12.563422 4 C s
12 8.947058 1 C py 159 8.598350 6 N s
188 -7.699974 7 N s 39 6.692611 2 O s
68 -6.359388 3 N s 70 5.000674 3 N py
72 -4.609920 3 N s 157 4.453722 6 N py
Vector 113 Occ=0.000000D+00 E= 1.367278D+00
MO Center= 9.3D-02, 3.9D-02, 1.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.134977 7 N s 157 3.727243 6 N py
12 -3.134579 1 C py 98 -2.941721 4 C px
70 -2.853434 3 N py 97 2.360893 4 C s
99 -2.366219 4 C py 43 -2.275753 2 O s
126 2.122098 5 O s 10 2.066441 1 C s
Vector 114 Occ=0.000000D+00 E= 1.373593D+00
MO Center= 2.5D-01, 2.9D-02, 8.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.169668 7 N s 157 6.013435 6 N py
98 -4.497878 4 C px 10 4.414615 1 C s
12 -4.132924 1 C py 126 3.523913 5 O s
159 3.530406 6 N s 99 -3.376816 4 C py
70 -3.176142 3 N py 43 -2.953315 2 O s
Vector 115 Occ=0.000000D+00 E= 1.416769D+00
MO Center= -2.3D-01, -1.5D+00, 1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.079067 1 C s 39 6.851705 2 O s
97 5.929825 4 C s 6 -4.742069 1 C s
11 4.178419 1 C px 184 -4.199184 7 N s
101 3.822790 4 C s 27 -3.772684 1 C dyy
24 -3.318989 1 C dxx 29 -2.994371 1 C dzz
Vector 116 Occ=0.000000D+00 E= 1.436456D+00
MO Center= -2.7D-01, -1.3D-01, -3.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.173211 4 C s 184 -2.495305 7 N s
155 2.283943 6 N s 99 2.006154 4 C py
39 1.718467 2 O s 86 1.726277 3 N dyz
10 1.687612 1 C s 68 1.643640 3 N s
101 1.612175 4 C s 126 -1.461182 5 O s
Vector 117 Occ=0.000000D+00 E= 1.438166D+00
MO Center= 2.2D-01, 6.1D-01, -1.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 11.949224 4 C py 10 10.857735 1 C s
126 -10.076792 5 O s 97 7.184600 4 C s
155 6.308807 6 N s 68 6.273020 3 N s
130 -6.269075 5 O s 69 4.691559 3 N px
184 -3.787393 7 N s 43 -3.742714 2 O s
Vector 118 Occ=0.000000D+00 E= 1.447801D+00
MO Center= -8.4D-01, 3.6D-01, -8.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 -6.384873 9 H s 10 6.288649 1 C s
73 -4.594537 3 N px 226 4.254852 10 H s
72 3.809013 3 N s 68 3.158068 3 N s
160 -3.156919 6 N px 98 3.021549 4 C px
159 -2.799725 6 N s 221 -2.641079 9 H px
Vector 119 Occ=0.000000D+00 E= 1.509034D+00
MO Center= -2.5D-01, 3.5D-01, -2.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.127362 5 O s 184 8.426854 7 N s
155 -7.814787 6 N s 99 -7.670643 4 C py
159 -6.133476 6 N s 157 3.308099 6 N py
12 -3.246837 1 C py 98 3.107824 4 C px
11 -2.800458 1 C px 128 -2.696031 5 O py
Vector 120 Occ=0.000000D+00 E= 1.528031D+00
MO Center= 3.5D-02, -1.4D-01, 6.2D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.206824 4 C s 156 -4.650724 6 N px
101 4.109162 4 C s 10 3.972681 1 C s
93 -3.876568 4 C s 98 -3.711688 4 C px
72 -3.525879 3 N s 111 -3.127695 4 C dxx
114 -3.140410 4 C dyy 130 -3.052184 5 O s
Vector 121 Occ=0.000000D+00 E= 1.561626D+00
MO Center= -1.3D-01, 5.4D-01, 2.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -7.314961 6 N s 126 6.841443 5 O s
101 6.176998 4 C s 70 6.099866 3 N py
97 5.245358 4 C s 188 5.224304 7 N s
93 -4.945469 4 C s 11 -4.788111 1 C px
39 -4.344950 2 O s 111 -4.086670 4 C dxx
Vector 122 Occ=0.000000D+00 E= 1.570517D+00
MO Center= -3.8D-01, 3.2D-01, -5.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.628094 6 N s 126 3.403701 5 O s
70 2.804269 3 N py 188 2.784618 7 N s
97 2.624635 4 C s 101 2.394500 4 C s
99 -2.294924 4 C py 14 -2.228642 1 C s
98 2.092895 4 C px 10 -2.054225 1 C s
Vector 123 Occ=0.000000D+00 E= 1.580253D+00
MO Center= -9.9D-02, -3.5D-01, 8.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.978426 4 C s 68 -11.327548 3 N s
10 9.892319 1 C s 99 -9.572961 4 C py
72 -9.062206 3 N s 69 -7.309034 3 N px
155 -6.818906 6 N s 156 5.907317 6 N px
126 4.844750 5 O s 14 4.797568 1 C s
Vector 124 Occ=0.000000D+00 E= 1.587063D+00
MO Center= 8.8D-02, -2.4D-01, 7.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.236571 4 C s 10 6.049628 1 C s
68 -5.604026 3 N s 72 -4.526055 3 N s
99 -3.783409 4 C py 69 -3.437606 3 N px
14 2.617198 1 C s 73 -1.973989 3 N px
24 -1.882212 1 C dxx 156 1.879161 6 N px
Vector 125 Occ=0.000000D+00 E= 1.598885D+00
MO Center= 2.5D-01, 3.9D-01, -9.1D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.152733 4 C s 99 -8.728537 4 C py
126 7.910194 5 O s 155 -7.405424 6 N s
156 7.422661 6 N px 188 6.833710 7 N s
159 -6.762426 6 N s 10 -5.764741 1 C s
225 -5.386982 10 H s 160 5.217424 6 N px
Vector 126 Occ=0.000000D+00 E= 1.647218D+00
MO Center= 7.9D-02, -1.8D-02, 5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.912987 3 N s 155 -6.431537 6 N s
184 -5.660471 7 N s 69 4.882479 3 N px
156 4.161321 6 N px 11 4.038287 1 C px
126 -3.366809 5 O s 101 -3.333763 4 C s
215 2.923462 9 H s 10 -2.873774 1 C s
Vector 127 Occ=0.000000D+00 E= 1.716667D+00
MO Center= 6.4D-01, 1.1D-01, 1.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.584366 7 N dyz 173 1.490178 6 N dyz
171 1.379004 6 N dxz 187 1.273144 7 N pz
158 -1.027385 6 N pz 155 1.018243 6 N s
200 -0.855244 7 N dxz 99 0.790179 4 C py
97 -0.651149 4 C s 13 -0.647504 1 C pz
Vector 128 Occ=0.000000D+00 E= 1.747708D+00
MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.442456 3 N s 12 -6.535534 1 C py
69 5.722367 3 N px 10 -4.357495 1 C s
39 -4.230311 2 O s 184 4.005737 7 N s
72 3.707704 3 N s 156 -3.482633 6 N px
155 3.218866 6 N s 97 -3.114554 4 C s
Vector 129 Occ=0.000000D+00 E= 1.828047D+00
MO Center= 1.5D-01, 2.8D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.426263 3 N s 97 -8.022423 4 C s
10 -5.102314 1 C s 159 4.587333 6 N s
70 -3.307321 3 N py 98 -3.046956 4 C px
155 3.019249 6 N s 184 2.885684 7 N s
188 -2.678436 7 N s 69 2.591968 3 N px
Vector 130 Occ=0.000000D+00 E= 1.849484D+00
MO Center= -5.0D-01, -2.4D-01, -1.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.248679 4 C s 55 1.211216 2 O dxz
113 -1.207340 4 C dxz 142 1.072549 5 O dxz
68 -0.869428 3 N s 155 -0.854528 6 N s
57 -0.753552 2 O dyz 26 -0.726633 1 C dxz
71 -0.697693 3 N pz 173 0.606866 6 N dyz
Vector 131 Occ=0.000000D+00 E= 1.885458D+00
MO Center= -2.8D-02, 5.0D-02, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 11.865752 7 N s 10 -9.815981 1 C s
68 6.923851 3 N s 14 -5.935920 1 C s
69 5.315236 3 N px 101 4.884013 4 C s
11 -4.799044 1 C px 12 -4.081653 1 C py
97 -4.038554 4 C s 72 3.995161 3 N s
Vector 132 Occ=0.000000D+00 E= 1.942084D+00
MO Center= 4.1D-01, -5.6D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.467371 7 N s 155 -9.356687 6 N s
186 6.370127 7 N py 157 5.551827 6 N py
10 -5.395058 1 C s 99 -4.398973 4 C py
97 4.021350 4 C s 180 -3.786061 7 N s
188 -3.730033 7 N s 12 -3.669572 1 C py
Vector 133 Occ=0.000000D+00 E= 1.960565D+00
MO Center= -1.0D-01, 1.4D-01, 1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.218847 3 N s 155 5.451852 6 N s
87 -2.801359 3 N dzz 12 -2.640818 1 C py
72 -2.598750 3 N s 97 -2.487857 4 C s
215 -2.247774 9 H s 64 -2.190199 3 N s
184 2.043295 7 N s 24 -2.021973 1 C dxx
Vector 134 Occ=0.000000D+00 E= 2.012523D+00
MO Center= 2.3D-01, -6.5D-02, 7.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -10.956857 7 N s 155 10.045376 6 N s
11 5.595257 1 C px 185 4.748128 7 N px
68 3.979473 3 N s 98 -3.080172 4 C px
156 -3.027374 6 N px 97 -2.400899 4 C s
188 -2.402536 7 N s 10 2.252878 1 C s
Vector 135 Occ=0.000000D+00 E= 2.021616D+00
MO Center= -1.6D-01, -9.8D-02, 3.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.727600 7 N s 155 -1.938083 6 N s
113 1.724428 4 C dxz 26 -1.510712 1 C dxz
86 1.451553 3 N dyz 173 -1.128496 6 N dyz
28 1.110698 1 C dyz 55 1.090175 2 O dxz
202 -1.085163 7 N dyz 142 -0.931457 5 O dxz
Vector 136 Occ=0.000000D+00 E= 2.043270D+00
MO Center= 3.0D-01, 9.2D-02, 7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.486832 6 N s 159 -13.371144 6 N s
188 7.824794 7 N s 68 -6.708623 3 N s
101 5.399397 4 C s 72 5.156678 3 N s
14 -4.179078 1 C s 160 4.077588 6 N px
225 -4.018321 10 H s 73 3.808310 3 N px
Vector 137 Occ=0.000000D+00 E= 2.048569D+00
MO Center= -4.6D-01, -9.4D-01, 4.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.268935 6 N s 159 -5.093694 6 N s
188 3.150282 7 N s 68 -2.766503 3 N s
28 2.134721 1 C dyz 160 1.933437 6 N px
101 1.888875 4 C s 57 1.656220 2 O dyz
72 1.632235 3 N s 161 1.584295 6 N py
Vector 138 Occ=0.000000D+00 E= 2.115685D+00
MO Center= 1.4D-01, -4.2D-01, 9.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.944684 3 N s 10 -4.791713 1 C s
99 3.773885 4 C py 157 -3.304379 6 N py
186 -3.025300 7 N py 155 2.940366 6 N s
159 -2.945381 6 N s 201 -2.697062 7 N dyy
184 2.578141 7 N s 185 -2.556489 7 N px
Vector 139 Occ=0.000000D+00 E= 2.142393D+00
MO Center= 8.9D-03, 1.1D-01, 2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.861098 9 H s 72 5.991615 3 N s
39 -5.295863 2 O s 159 5.123344 6 N s
188 -4.884493 7 N s 225 4.817182 10 H s
114 4.711814 4 C dyy 184 4.091299 7 N s
126 -3.997853 5 O s 82 -3.814449 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.175191D+00
MO Center= -2.4D-01, -5.2D-01, 6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.829204 2 O s 184 5.148522 7 N s
205 -4.596123 8 H s 114 4.265373 4 C dyy
68 3.488115 3 N s 225 3.326019 10 H s
40 3.293462 2 O px 27 -3.095029 1 C dyy
25 -2.893779 1 C dxy 155 -2.669831 6 N s
Vector 141 Occ=0.000000D+00 E= 2.209258D+00
MO Center= 2.1D-01, -7.7D-01, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 14.015548 7 N s 188 -8.218661 7 N s
155 -6.458551 6 N s 159 4.272918 6 N s
25 3.946576 1 C dxy 68 -3.916353 3 N s
180 -3.712286 7 N s 14 3.537100 1 C s
203 -3.056701 7 N dzz 198 -2.951082 7 N dxx
Vector 142 Occ=0.000000D+00 E= 2.226709D+00
MO Center= -1.5D-01, 1.5D+00, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.775887 4 C dyz 144 2.058875 5 O dyz
129 -1.338932 5 O pz 184 -0.956758 7 N s
171 -0.940850 6 N dxz 26 0.724305 1 C dxz
158 0.689355 6 N pz 28 0.659846 1 C dyz
114 0.652327 4 C dyy 173 -0.638285 6 N dyz
Vector 143 Occ=0.000000D+00 E= 2.245372D+00
MO Center= 3.6D-01, -1.6D-01, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.738685 7 N s 184 -5.189445 7 N s
14 -3.132852 1 C s 215 3.125227 9 H s
130 -2.717416 5 O s 12 -2.587020 1 C py
43 -2.558179 2 O s 225 2.507443 10 H s
159 -2.374380 6 N s 99 2.352668 4 C py
Vector 144 Occ=0.000000D+00 E= 2.389953D+00
MO Center= 1.5D-01, 4.8D-01, 1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.571368 6 N s 155 -5.494179 6 N s
188 -5.396712 7 N s 39 -4.921022 2 O s
225 -4.319259 10 H s 169 3.910543 6 N dxx
72 -3.860966 3 N s 112 3.877800 4 C dxy
10 3.583971 1 C s 151 3.525002 6 N s
Vector 145 Occ=0.000000D+00 E= 2.401443D+00
MO Center= -4.7D-01, -1.0D+00, 7.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.273298 8 H s 215 -4.674906 9 H s
155 -3.579082 6 N s 68 -3.335530 3 N s
69 -3.319080 3 N px 82 3.294950 3 N dxx
39 -3.128315 2 O s 159 3.040289 6 N s
41 2.616568 2 O py 70 2.627415 3 N py
Vector 146 Occ=0.000000D+00 E= 2.548922D+00
MO Center= -2.4D-01, -9.6D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.659230 2 O s 225 -4.115974 10 H s
12 3.934946 1 C py 41 3.324324 2 O py
156 2.857773 6 N px 157 2.676697 6 N py
11 2.501954 1 C px 6 -2.452961 1 C s
27 -2.385513 1 C dyy 40 2.390263 2 O px
Vector 147 Occ=0.000000D+00 E= 2.597322D+00
MO Center= -4.2D-01, -1.2D+00, 9.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.120996 2 O s 25 -4.162114 1 C dxy
12 3.085577 1 C py 14 2.192417 1 C s
184 2.183023 7 N s 205 -2.185600 8 H s
41 2.052941 2 O py 24 -1.978592 1 C dxx
68 -1.781842 3 N s 6 -1.697693 1 C s
Vector 148 Occ=0.000000D+00 E= 2.669004D+00
MO Center= 4.6D-02, 1.2D+00, -7.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 4.079683 4 C dxy 159 -3.761237 6 N s
188 2.998193 7 N s 25 2.937154 1 C dxy
126 2.659332 5 O s 14 -2.315181 1 C s
101 2.270222 4 C s 155 2.225150 6 N s
39 -2.144972 2 O s 172 -1.883619 6 N dyy
Vector 149 Occ=0.000000D+00 E= 2.714982D+00
MO Center= -2.5D-01, 1.9D+00, -1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.044265 5 O s 99 -7.403021 4 C py
128 -6.224572 5 O py 39 -6.081803 2 O s
184 5.060885 7 N s 93 -4.640769 4 C s
12 -4.574903 1 C py 155 -4.450389 6 N s
114 -4.129185 4 C dyy 97 -3.433886 4 C s
Vector 150 Occ=0.000000D+00 E= 2.808206D+00
MO Center= -6.4D-01, -1.8D+00, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.603417 4 C s 68 -4.482092 3 N s
14 -4.400712 1 C s 16 -4.227870 1 C py
39 3.492289 2 O s 43 -3.445776 2 O s
10 2.933000 1 C s 188 2.926275 7 N s
72 2.423077 3 N s 159 -2.410245 6 N s
Vector 151 Occ=0.000000D+00 E= 2.883941D+00
MO Center= -2.4D-01, -5.1D-01, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.656850 1 C pz 5 -1.173059 1 C pz
96 0.813151 4 C pz 68 0.582875 3 N s
92 -0.582020 4 C pz 13 -0.565980 1 C pz
97 -0.540088 4 C s 84 -0.524205 3 N dxz
160 -0.500061 6 N px 75 0.497560 3 N pz
Vector 152 Occ=0.000000D+00 E= 2.909113D+00
MO Center= -1.9D-01, 7.1D-01, -6.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.679238 4 C pz 92 -1.142479 4 C pz
9 -0.850336 1 C pz 100 -0.755451 4 C pz
144 0.609054 5 O dyz 5 0.578117 1 C pz
115 0.485779 4 C dyz 129 -0.413143 5 O pz
13 0.409997 1 C pz 57 0.398406 2 O dyz
Vector 153 Occ=0.000000D+00 E= 3.089792D+00
MO Center= 2.2D-02, 5.2D-01, -7.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.333421 7 N s 69 5.113810 3 N px
215 5.011601 9 H s 225 -4.785297 10 H s
156 4.115054 6 N px 159 -4.065915 6 N s
188 2.662787 7 N s 11 -2.560685 1 C px
72 2.402630 3 N s 14 -2.226293 1 C s
Vector 154 Occ=0.000000D+00 E= 3.197543D+00
MO Center= -5.7D-01, 6.0D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.448678 5 O s 39 5.302096 2 O s
43 -3.230815 2 O s 99 -2.215788 4 C py
143 -2.195374 5 O dyy 140 -2.061237 5 O dxx
145 -2.047938 5 O dzz 130 -1.855465 5 O s
184 -1.838216 7 N s 155 -1.742267 6 N s
Vector 155 Occ=0.000000D+00 E= 3.232217D+00
MO Center= -6.3D-01, -1.8D-01, -3.8D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.459668 5 O s 39 -7.187838 2 O s
12 -3.221958 1 C py 184 2.924946 7 N s
99 -2.674140 4 C py 159 2.303660 6 N s
155 -2.095555 6 N s 188 -2.104462 7 N s
53 2.018528 2 O dxx 56 1.880442 2 O dyy
Vector 156 Occ=0.000000D+00 E= 3.249095D+00
MO Center= -1.8D-01, -3.3D-01, 4.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.764333 5 O s 20 1.556126 1 C dxz
39 -1.498541 2 O s 26 -0.994773 1 C dxz
99 -0.979068 4 C py 155 -0.799504 6 N s
184 0.793614 7 N s 107 -0.694158 4 C dxz
109 -0.645431 4 C dyz 68 -0.544927 3 N s
Vector 157 Occ=0.000000D+00 E= 3.272767D+00
MO Center= -2.5D-01, 5.7D-02, 5.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.696599 2 O s 184 -2.466921 7 N s
126 -2.329812 5 O s 99 2.079290 4 C py
155 1.975984 6 N s 72 1.787503 3 N s
69 1.719308 3 N px 114 -1.466544 4 C dyy
22 -1.338947 1 C dyz 68 1.330380 3 N s
Vector 158 Occ=0.000000D+00 E= 3.294254D+00
MO Center= -1.3D-01, 5.8D-01, -3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.121647 7 N s 99 -4.591117 4 C py
126 4.241663 5 O s 72 -4.123728 3 N s
155 -4.021136 6 N s 39 -3.805172 2 O s
69 -3.636788 3 N px 68 -3.583663 3 N s
156 3.099526 6 N px 114 3.029382 4 C dyy
Vector 159 Occ=0.000000D+00 E= 3.325467D+00
MO Center= -2.0D-01, 4.7D-01, -4.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.252043 7 N s 99 -1.672103 4 C py
155 -1.575746 6 N s 126 1.490880 5 O s
107 1.353922 4 C dxz 72 -1.209059 3 N s
68 -1.189284 3 N s 113 -1.181501 4 C dxz
157 1.170513 6 N py 39 -1.137828 2 O s
Vector 160 Occ=0.000000D+00 E= 3.401062D+00
MO Center= -2.9D-01, 4.3D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.359619 4 C s 68 -3.938979 3 N s
155 -3.402344 6 N s 99 -3.322071 4 C py
184 3.147310 7 N s 10 -2.401719 1 C s
11 -2.072800 1 C px 130 1.575383 5 O s
159 -1.503883 6 N s 95 1.489011 4 C py
Vector 161 Occ=0.000000D+00 E= 3.440812D+00
MO Center= -1.6D-01, 5.0D-01, -3.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.525938 4 C dyz 115 -1.270175 4 C dyz
28 -1.024953 1 C dyz 22 1.002584 1 C dyz
26 -0.786431 1 C dxz 10 -0.740840 1 C s
184 0.616361 7 N s 20 0.604425 1 C dxz
97 -0.558319 4 C s 126 0.441396 5 O s
Vector 162 Occ=0.000000D+00 E= 3.449265D+00
MO Center= -1.2D-01, -9.2D-02, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -4.415459 7 N s 10 4.086148 1 C s
126 -3.599231 5 O s 155 3.026157 6 N s
159 -2.044832 6 N s 11 1.924537 1 C px
39 1.898326 2 O s 99 1.733727 4 C py
12 1.674963 1 C py 101 1.648023 4 C s
Vector 163 Occ=0.000000D+00 E= 3.465551D+00
MO Center= -2.7D-01, 2.0D-01, -2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.580392 6 N s 97 3.310926 4 C s
156 2.537424 6 N px 10 2.197015 1 C s
225 -1.736150 10 H s 112 -1.707802 4 C dxy
98 1.672720 4 C px 39 1.601959 2 O s
25 -1.473065 1 C dxy 72 -1.439057 3 N s
Vector 164 Occ=0.000000D+00 E= 3.531624D+00
MO Center= -2.2D-01, 4.9D-01, -4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.793135 3 N s 97 -2.691857 4 C s
112 -2.454341 4 C dxy 69 2.351710 3 N px
94 2.186266 4 C px 98 2.058077 4 C px
99 2.003270 4 C py 70 1.728661 3 N py
27 -1.562810 1 C dyy 39 1.371873 2 O s
Vector 165 Occ=0.000000D+00 E= 3.572694D+00
MO Center= 3.5D-03, 1.4D-01, 2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.093407 3 N s 155 3.822685 6 N s
69 3.413604 3 N px 10 -3.121668 1 C s
68 2.940476 3 N s 215 2.882542 9 H s
126 -2.679969 5 O s 99 2.408442 4 C py
112 -2.234677 4 C dxy 184 -1.959217 7 N s
Vector 166 Occ=0.000000D+00 E= 3.620560D+00
MO Center= -1.7D-01, -3.2D-01, 4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.240589 1 C s 97 -3.398213 4 C s
70 2.945779 3 N py 99 2.245318 4 C py
215 2.104175 9 H s 69 1.742338 3 N px
184 1.729327 7 N s 7 -1.569249 1 C px
72 1.468822 3 N s 29 -1.392626 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.662490D+00
MO Center= 2.1D-01, 8.6D-02, 6.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.234249 2 O s 184 -3.738894 7 N s
159 3.180754 6 N s 188 -2.809551 7 N s
10 2.690963 1 C s 25 -2.681784 1 C dxy
126 -2.641474 5 O s 155 2.621496 6 N s
12 2.518601 1 C py 185 1.787864 7 N px
Vector 168 Occ=0.000000D+00 E= 3.678499D+00
MO Center= -5.1D-02, -6.8D-02, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -5.001743 7 N s 10 4.855576 1 C s
159 4.146459 6 N s 39 3.844384 2 O s
188 -3.711465 7 N s 126 -3.543966 5 O s
155 3.099093 6 N s 12 2.969408 1 C py
25 -2.520391 1 C dxy 185 2.166261 7 N px
Vector 169 Occ=0.000000D+00 E= 3.704720D+00
MO Center= -2.1D-01, -3.3D-02, -3.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.411746 2 O s 10 -2.957371 1 C s
8 2.065689 1 C py 25 -1.929115 1 C dxy
97 -1.890751 4 C s 126 1.781393 5 O s
68 -1.619527 3 N s 215 1.624150 9 H s
95 -1.484903 4 C py 73 1.402623 3 N px
Vector 170 Occ=0.000000D+00 E= 3.756245D+00
MO Center= -2.7D-01, -2.6D+00, 2.4D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.210552 8 H pz 213 -0.710247 8 H pz
26 0.618546 1 C dxz 17 -0.317793 1 C pz
46 0.312882 2 O pz 191 0.310543 7 N pz
57 0.303514 2 O dyz 28 -0.288829 1 C dyz
20 -0.268271 1 C dxz 55 -0.261262 2 O dxz
Vector 171 Occ=0.000000D+00 E= 3.784925D+00
MO Center= -4.7D-01, 3.7D-01, -6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.847366 3 N s 115 -0.829076 4 C dyz
220 -0.813933 9 H pz 10 0.807555 1 C s
69 -0.660666 3 N px 67 -0.652185 3 N pz
184 -0.625242 7 N s 12 0.614919 1 C py
154 -0.598278 6 N pz 39 0.585881 2 O s
Vector 172 Occ=0.000000D+00 E= 3.835478D+00
MO Center= -1.0D-01, -2.3D-02, 1.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.205726 3 N s 97 -5.547100 4 C s
99 5.330795 4 C py 155 4.798167 6 N s
69 4.642987 3 N px 126 -4.554938 5 O s
10 -4.183867 1 C s 72 3.773153 3 N s
156 -2.903633 6 N px 12 -2.537987 1 C py
Vector 173 Occ=0.000000D+00 E= 3.931039D+00
MO Center= 3.2D-01, 3.7D-01, 2.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.638765 7 N s 97 3.024838 4 C s
39 -2.711499 2 O s 10 -2.104271 1 C s
12 -2.108902 1 C py 188 2.023057 7 N s
111 -1.894325 4 C dxx 226 -1.752898 10 H s
93 -1.713699 4 C s 112 -1.675315 4 C dxy
Vector 174 Occ=0.000000D+00 E= 3.955333D+00
MO Center= 1.0D+00, -4.2D-02, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.454427 4 C s 183 -1.082498 7 N pz
184 1.040739 7 N s 99 -1.012404 4 C py
155 -0.899611 6 N s 179 0.860854 7 N pz
156 0.849009 6 N px 126 0.808623 5 O s
157 0.761993 6 N py 225 -0.694048 10 H s
Vector 175 Occ=0.000000D+00 E= 4.036190D+00
MO Center= -3.6D-01, -1.7D+00, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.714559 3 N s 184 -3.146591 7 N s
155 2.984536 6 N s 99 2.319961 4 C py
11 2.055883 1 C px 12 -2.064224 1 C py
70 -1.956669 3 N py 69 1.839911 3 N px
188 -1.829876 7 N s 97 -1.648457 4 C s
Vector 176 Occ=0.000000D+00 E= 4.051941D+00
MO Center= -9.3D-01, 9.1D-02, -8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.341863 3 N pz 67 1.244616 3 N pz
63 -0.974766 3 N pz 220 -0.676833 9 H pz
183 0.582764 7 N pz 223 0.509826 9 H pz
13 0.469558 1 C pz 187 -0.459309 7 N pz
179 -0.445905 7 N pz 115 -0.389820 4 C dyz
Vector 177 Occ=0.000000D+00 E= 4.065331D+00
MO Center= 7.8D-02, -1.2D-01, 4.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.784278 1 C dxy 39 -2.003550 2 O s
226 -1.766380 10 H s 216 1.666472 9 H s
73 1.395007 3 N px 156 1.308888 6 N px
160 1.285570 6 N px 10 1.202288 1 C s
14 1.104799 1 C s 184 0.994763 7 N s
Vector 178 Occ=0.000000D+00 E= 4.101543D+00
MO Center= 8.1D-01, 1.6D-01, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.179765 3 N s 158 -1.184105 6 N pz
154 1.125090 6 N pz 155 1.016262 6 N s
183 -0.872484 7 N pz 150 -0.864361 6 N pz
97 -0.826081 4 C s 156 -0.811171 6 N px
99 0.788961 4 C py 12 -0.772716 1 C py
Vector 179 Occ=0.000000D+00 E= 4.124111D+00
MO Center= 3.3D-01, 1.5D-01, 4.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.304200 7 N s 157 2.935805 6 N py
39 -2.500371 2 O s 98 -2.237248 4 C px
12 -2.110037 1 C py 70 -1.768720 3 N py
25 1.659723 1 C dxy 186 1.560661 7 N py
82 -1.242462 3 N dxx 188 1.208901 7 N s
Vector 180 Occ=0.000000D+00 E= 4.174123D+00
MO Center= -4.7D-01, -1.0D+00, 6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.780047 4 C py 68 3.753206 3 N s
184 -3.599017 7 N s 159 3.312794 6 N s
155 3.271337 6 N s 126 -3.095756 5 O s
97 -2.867268 4 C s 188 -2.642071 7 N s
72 1.969259 3 N s 11 1.920002 1 C px
Vector 181 Occ=0.000000D+00 E= 4.218491D+00
MO Center= 4.6D-01, 1.7D-01, 7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.935857 6 N s 68 3.359548 3 N s
184 2.271713 7 N s 93 -2.080018 4 C s
69 2.029887 3 N px 156 -2.009604 6 N px
114 -1.965001 4 C dyy 111 -1.949676 4 C dxx
101 1.858146 4 C s 159 -1.793494 6 N s
Vector 182 Occ=0.000000D+00 E= 4.319622D+00
MO Center= -8.5D-02, -4.6D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.997963 3 N s 97 -3.414782 4 C s
69 2.793449 3 N px 70 -2.664535 3 N py
11 2.540656 1 C px 39 2.360862 2 O s
155 2.279255 6 N s 10 -2.196461 1 C s
72 2.022974 3 N s 98 -1.951882 4 C px
Vector 183 Occ=0.000000D+00 E= 4.329780D+00
MO Center= -3.5D-01, 2.5D-01, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.923010 4 C s 68 -4.262535 3 N s
69 -3.225145 3 N px 114 3.214848 4 C dyy
156 3.207165 6 N px 99 -2.834368 4 C py
155 -2.829664 6 N s 184 -2.153748 7 N s
11 1.814713 1 C px 39 1.571751 2 O s
Vector 184 Occ=0.000000D+00 E= 4.867349D+00
MO Center= 5.0D-02, 8.8D-03, 4.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.346043 3 N dyz 167 0.938307 6 N dyz
86 -0.907137 3 N dyz 196 0.817262 7 N dyz
173 -0.786292 6 N dyz 202 -0.710489 7 N dyz
194 0.669974 7 N dxz 200 -0.439668 7 N dxz
13 -0.230666 1 C pz 184 0.229467 7 N s
Vector 185 Occ=0.000000D+00 E= 4.900769D+00
MO Center= 1.0D+00, 9.5D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.189597 6 N dxz 194 1.049194 7 N dxz
167 -0.960556 6 N dyz 171 -0.868743 6 N dxz
200 -0.715195 7 N dxz 173 0.638161 6 N dyz
196 0.557309 7 N dyz 26 -0.463528 1 C dxz
184 -0.401244 7 N s 187 0.359219 7 N pz
Vector 186 Occ=0.000000D+00 E= 4.914056D+00
MO Center= 6.3D-01, -5.8D-01, 1.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.770046 7 N s 6 -3.242615 1 C s
24 -2.631455 1 C dxx 27 -2.126131 1 C dyy
185 -2.046856 7 N px 181 -1.953664 7 N px
68 -1.770527 3 N s 7 -1.739920 1 C px
198 1.713885 7 N dxx 11 -1.530269 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950154D+00
MO Center= 6.8D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.618746 7 N dyz 202 -1.224044 7 N dyz
194 -0.792645 7 N dxz 80 -0.618388 3 N dyz
200 0.579102 7 N dxz 28 0.552832 1 C dyz
86 0.549603 3 N dyz 187 -0.461464 7 N pz
158 0.450270 6 N pz 78 -0.377745 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.981576D+00
MO Center= -8.4D-03, 5.3D-02, 2.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.507357 1 C s 97 -3.305406 4 C s
155 2.661665 6 N s 184 -2.590567 7 N s
93 1.681417 4 C s 66 -1.436506 3 N py
95 -1.355192 4 C py 39 -1.290768 2 O s
83 -1.251202 3 N dxy 186 -1.230861 7 N py
Vector 189 Occ=0.000000D+00 E= 4.993456D+00
MO Center= 3.7D-01, 3.5D-01, 5.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.350252 6 N dyz 173 -1.096887 6 N dyz
80 -1.046534 3 N dyz 86 0.905414 3 N dyz
10 0.755977 1 C s 165 0.686531 6 N dxz
26 -0.639154 1 C dxz 171 -0.581661 6 N dxz
115 0.573727 4 C dyz 194 0.501739 7 N dxz
Vector 190 Occ=0.000000D+00 E= 5.022812D+00
MO Center= -8.4D-01, -2.6D-02, -6.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.638756 3 N dxz 84 -1.482234 3 N dxz
28 0.648770 1 C dyz 115 -0.563809 4 C dyz
80 -0.534811 3 N dyz 38 -0.509718 2 O pz
86 0.489567 3 N dyz 42 0.471437 2 O pz
34 0.422756 2 O pz 129 0.368891 5 O pz
Vector 191 Occ=0.000000D+00 E= 5.071961D+00
MO Center= 6.5D-01, 1.3D-02, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.358909 6 N dxz 171 -1.289989 6 N dxz
194 -1.092948 7 N dxz 200 1.085468 7 N dxz
26 0.741969 1 C dxz 80 0.571069 3 N dyz
86 -0.527631 3 N dyz 78 0.504479 3 N dxz
84 -0.399305 3 N dxz 113 -0.379148 4 C dxz
Vector 192 Occ=0.000000D+00 E= 5.091297D+00
MO Center= 1.7D-01, 3.5D-01, 2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.273519 3 N s 184 3.933294 7 N s
97 -2.645127 4 C s 10 -2.468289 1 C s
188 -2.443344 7 N s 157 2.292840 6 N py
159 2.231433 6 N s 186 1.900980 7 N py
126 1.545609 5 O s 155 -1.402396 6 N s
Vector 193 Occ=0.000000D+00 E= 5.110014D+00
MO Center= -8.7D-01, -1.7D+00, 8.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.409271 2 O pz 34 -1.142859 2 O pz
42 -0.895745 2 O pz 78 0.768992 3 N dxz
84 -0.767801 3 N dxz 46 0.440295 2 O pz
17 -0.413858 1 C pz 13 0.301490 1 C pz
28 0.284551 1 C dyz 71 -0.259664 3 N pz
Vector 194 Occ=0.000000D+00 E= 5.119414D+00
MO Center= -5.5D-02, 4.8D-01, -2.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.843429 1 C s 184 -2.722647 7 N s
155 -2.108993 6 N s 215 1.632444 9 H s
25 1.234063 1 C dxy 65 1.219487 3 N px
82 -1.039269 3 N dxx 185 0.970765 7 N px
97 0.964814 4 C s 98 0.858406 4 C px
Vector 195 Occ=0.000000D+00 E= 5.154596D+00
MO Center= 6.6D-01, 1.5D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.571362 3 N s 170 2.180176 6 N dxy
155 -2.057570 6 N s 157 -2.010571 6 N py
126 -1.781248 5 O s 101 -1.730371 4 C s
14 1.675198 1 C s 98 1.581696 4 C px
39 1.508559 2 O s 93 1.364072 4 C s
Vector 196 Occ=0.000000D+00 E= 5.206036D+00
MO Center= -2.8D-01, 2.2D+00, -2.2D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.490355 5 O pz 121 -1.205376 5 O pz
129 -0.886790 5 O pz 133 0.512676 5 O pz
104 -0.480786 4 C pz 171 0.464850 6 N dxz
165 -0.374777 6 N dxz 84 -0.368684 3 N dxz
78 0.305940 3 N dxz 115 -0.301262 4 C dyz
Vector 197 Occ=0.000000D+00 E= 5.228306D+00
MO Center= 1.7D-01, 2.8D-02, 5.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.649071 7 N s 68 2.279153 3 N s
126 1.974840 5 O s 12 -1.939560 1 C py
170 -1.911971 6 N dxy 185 -1.820224 7 N px
83 -1.537805 3 N dxy 199 -1.509573 7 N dxy
6 -1.430693 1 C s 11 -1.392397 1 C px
Vector 198 Occ=0.000000D+00 E= 5.277595D+00
MO Center= 7.0D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.908308 6 N s 184 -5.841871 7 N s
186 -2.421173 7 N py 39 1.962879 2 O s
12 1.942816 1 C py 159 -1.805475 6 N s
11 1.714674 1 C px 199 1.602092 7 N dxy
193 -1.325896 7 N dxy 97 -1.205811 4 C s
Vector 199 Occ=0.000000D+00 E= 5.301146D+00
MO Center= -4.8D-01, -3.9D-02, -2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.663332 6 N s 188 3.469197 7 N s
101 3.340976 4 C s 68 3.068608 3 N s
155 3.063902 6 N s 83 3.011072 3 N dxy
14 -2.882240 1 C s 99 2.218459 4 C py
93 -1.973705 4 C s 186 -1.685919 7 N py
Vector 200 Occ=0.000000D+00 E= 5.330111D+00
MO Center= 5.7D-01, 2.1D-01, 9.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.270297 6 N s 184 -2.124134 7 N s
99 1.884050 4 C py 126 -1.430503 5 O s
156 -1.257831 6 N px 130 -1.021839 5 O s
159 0.980491 6 N s 170 -0.976062 6 N dxy
98 -0.969104 4 C px 112 0.961362 4 C dxy
Vector 201 Occ=0.000000D+00 E= 5.396739D+00
MO Center= -3.2D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.135089 1 C s 188 -2.116000 7 N s
159 1.638103 6 N s 216 -1.351205 9 H s
14 1.316964 1 C s 73 -1.280408 3 N px
160 -1.151653 6 N px 6 -1.124294 1 C s
24 -1.129819 1 C dxx 85 1.101634 3 N dyy
Vector 202 Occ=0.000000D+00 E= 5.595160D+00
MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.550999 7 N s 155 -3.778014 6 N s
159 2.981236 6 N s 25 2.667554 1 C dxy
188 -2.665009 7 N s 180 -1.906175 7 N s
97 -1.773924 4 C s 101 -1.714652 4 C s
225 1.680343 10 H s 203 -1.468047 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.761886D+00
MO Center= -3.8D-02, 1.9D-01, 9.7D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.612889 7 N s 159 -2.401312 6 N s
72 2.280748 3 N s 215 2.270604 9 H s
112 -2.210927 4 C dxy 65 1.726228 3 N px
152 1.614279 6 N px 225 -1.617080 10 H s
68 -1.413494 3 N s 156 1.363472 6 N px
Vector 204 Occ=0.000000D+00 E= 5.793134D+00
MO Center= 2.3D-01, 1.2D-01, 5.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.174801 4 C s 114 -1.644239 4 C dyy
99 -1.470223 4 C py 126 1.441249 5 O s
156 1.372194 6 N px 12 1.344913 1 C py
82 1.221651 3 N dxx 226 -1.169142 10 H s
215 -1.152308 9 H s 160 1.136982 6 N px
Vector 205 Occ=0.000000D+00 E= 5.802151D+00
MO Center= -2.5D-01, -7.2D-01, 7.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -2.469234 7 N s 112 2.350468 4 C dxy
68 -1.891916 3 N s 159 1.740695 6 N s
69 -1.713882 3 N px 10 1.652552 1 C s
72 -1.565296 3 N s 83 -1.489925 3 N dxy
12 1.478995 1 C py 25 1.465840 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.964704D+00
MO Center= -2.1D-01, -6.0D-01, 6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.475791 6 N s 27 -2.178588 1 C dyy
68 1.961729 3 N s 7 1.593564 1 C px
184 -1.472704 7 N s 11 1.425145 1 C px
112 1.430620 4 C dxy 114 -1.418971 4 C dyy
69 1.289624 3 N px 72 1.293248 3 N s
Vector 207 Occ=0.000000D+00 E= 6.020258D+00
MO Center= -3.7D-02, 3.2D-01, 7.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.741878 3 N s 215 -3.669775 9 H s
225 3.175589 10 H s 155 -2.704235 6 N s
82 2.207038 3 N dxx 159 1.982195 6 N s
170 -1.932300 6 N dxy 72 -1.908309 3 N s
69 -1.709603 3 N px 156 -1.710671 6 N px
Vector 208 Occ=0.000000D+00 E= 6.284889D+00
MO Center= -5.9D-01, -1.4D+00, 9.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.546893 1 C dxy 37 -2.001019 2 O py
8 -1.573522 1 C py 27 1.439828 1 C dyy
54 -1.362991 2 O dxy 7 -1.244202 1 C px
93 1.245339 4 C s 155 -1.244990 6 N s
101 -1.170377 4 C s 33 1.132715 2 O py
Vector 209 Occ=0.000000D+00 E= 6.614789D+00
MO Center= -3.0D-01, 1.7D+00, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.525474 4 C dyy 95 2.867041 4 C py
124 2.378855 5 O py 93 2.079881 4 C s
25 -1.781901 1 C dxy 143 -1.699386 5 O dyy
155 -1.696826 6 N s 126 -1.633519 5 O s
112 -1.518356 4 C dxy 128 1.481698 5 O py
Vector 210 Occ=0.000000D+00 E= 6.841930D+00
MO Center= -4.3D-01, 1.7D+00, -1.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.704800 5 O dxz 142 -0.887152 5 O dxz
49 0.643128 2 O dxz 113 0.429928 4 C dxz
51 -0.396067 2 O dyz 138 0.394440 5 O dyz
55 -0.380575 2 O dxz 57 0.238354 2 O dyz
134 -0.224663 5 O dxx 144 -0.206176 5 O dyz
Vector 211 Occ=0.000000D+00 E= 6.863530D+00
MO Center= -8.3D-01, -1.4D+00, 6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.637023 2 O dxz 55 -0.991711 2 O dxz
136 -0.742605 5 O dxz 51 -0.615999 2 O dyz
142 0.397916 5 O dxz 57 0.387257 2 O dyz
26 0.356629 1 C dxz 28 -0.287394 1 C dyz
52 0.268926 2 O dzz 113 -0.249443 4 C dxz
Vector 212 Occ=0.000000D+00 E= 6.910954D+00
MO Center= -3.3D-01, 2.3D+00, -2.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.421155 4 C dyy 126 -0.993512 5 O s
134 -0.932839 5 O dxx 95 0.880434 4 C py
139 0.873411 5 O dzz 112 -0.862955 4 C dxy
93 0.678052 4 C s 99 0.667935 4 C py
159 0.662885 6 N s 124 0.656563 5 O py
Vector 213 Occ=0.000000D+00 E= 6.929742D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.800568 2 O dyz 57 -1.215327 2 O dyz
49 0.776621 2 O dxz 28 -0.632152 1 C dyz
55 -0.512122 2 O dxz 26 -0.441187 1 C dxz
42 -0.342660 2 O pz 84 0.280700 3 N dxz
138 -0.192204 5 O dyz 136 0.189638 5 O dxz
Vector 214 Occ=0.000000D+00 E= 7.086640D+00
MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.909978 5 O dyz 144 -1.419793 5 O dyz
115 -1.001068 4 C dyz 129 0.529368 5 O pz
136 -0.328415 5 O dxz 135 -0.296607 5 O dxy
171 0.270064 6 N dxz 142 0.245813 5 O dxz
84 -0.244028 3 N dxz 139 -0.241267 5 O dzz
Vector 215 Occ=0.000000D+00 E= 7.182606D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.551023 2 O s 40 1.901770 2 O px
27 -1.663695 1 C dyy 205 -1.604026 8 H s
184 1.479170 7 N s 47 -1.076795 2 O dxx
25 1.036549 1 C dxy 6 -1.016219 1 C s
159 -1.005731 6 N s 58 -0.954771 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.295103D+00
MO Center= -6.9D-01, -4.3D-01, -1.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.149232 2 O s 126 3.111812 5 O s
41 1.483861 2 O py 128 -1.449309 5 O py
159 -1.452591 6 N s 24 -1.374684 1 C dxx
111 -1.282231 4 C dxx 114 -1.269986 4 C dyy
6 -1.159859 1 C s 25 -1.122137 1 C dxy
Vector 217 Occ=0.000000D+00 E= 7.309393D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 7.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.674621 4 C dxy 135 -1.820228 5 O dxy
141 1.735562 5 O dxy 127 -1.010026 5 O px
184 -0.992467 7 N s 159 0.742619 6 N s
151 0.676307 6 N s 39 -0.666607 2 O s
111 -0.594929 4 C dxx 64 -0.589483 3 N s
Vector 218 Occ=0.000000D+00 E= 7.361887D+00
MO Center= -6.0D-01, 2.4D-01, -7.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.954040 5 O s 39 5.452071 2 O s
99 2.743889 4 C py 114 2.667566 4 C dyy
12 2.560594 1 C py 128 2.540084 5 O py
184 -1.729619 7 N s 93 1.499272 4 C s
24 -1.473570 1 C dxx 111 1.349817 4 C dxx
Vector 219 Occ=0.000000D+00 E= 7.445653D+00
MO Center= -8.9D-01, -1.8D+00, 8.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.172778 7 N s 126 2.909509 5 O s
159 -2.723825 6 N s 101 2.586116 4 C s
41 -2.479543 2 O py 54 -2.280445 2 O dxy
11 -2.250301 1 C px 14 -2.226539 1 C s
184 2.095719 7 N s 48 1.978670 2 O dxy
Vector 220 Occ=0.000000D+00 E= 8.782949D+00
MO Center= -2.8D-01, -7.7D-01, 7.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.244201 1 C s 6 5.559326 1 C s
97 3.561518 4 C s 18 -3.076917 1 C dxx
23 -3.078138 1 C dzz 21 -3.042625 1 C dyy
24 -2.962643 1 C dxx 27 -2.927076 1 C dyy
29 -2.895801 1 C dzz 93 1.785316 4 C s
Vector 221 Occ=0.000000D+00 E= 8.874793D+00
MO Center= -1.3D-01, 1.1D+00, -8.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.040634 4 C s 93 5.446790 4 C s
159 -3.591624 6 N s 114 -3.204267 4 C dyy
188 3.110536 7 N s 108 -3.054686 4 C dyy
110 -3.015664 4 C dzz 105 -2.984964 4 C dxx
116 -2.843987 4 C dzz 111 -2.789833 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273234D+01
MO Center= 1.0D+00, -2.3D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.230229 7 N s 155 -5.934434 6 N s
188 -5.061711 7 N s 180 4.957703 7 N s
159 4.480397 6 N s 151 -3.793339 6 N s
14 2.718136 1 C s 197 -2.523419 7 N dzz
192 -2.509581 7 N dxx 195 -2.451326 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.281804D+01
MO Center= -9.9D-01, 1.7D-01, -1.0D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.744445 3 N s 64 6.417069 3 N s
81 -3.281437 3 N dzz 79 -3.236001 3 N dyy
76 -3.208363 3 N dxx 82 -3.058648 3 N dxx
85 -2.971964 3 N dyy 87 -2.831081 3 N dzz
72 -1.996338 3 N s 60 -1.887271 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288484D+01
MO Center= 1.0D+00, 4.4D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.385612 6 N s 151 5.245447 6 N s
180 4.577220 7 N s 184 3.907951 7 N s
166 -2.567670 6 N dyy 168 -2.524404 6 N dzz
163 -2.482767 6 N dxx 172 -2.201795 6 N dyy
169 -2.133140 6 N dxx 195 -2.119211 7 N dyy
Vector 225 Occ=0.000000D+00 E= 1.767293D+01
MO Center= -8.6D-01, -1.6D+00, 7.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 7.185793 2 O s 39 6.169216 2 O s
47 -3.119326 2 O dxx 50 -3.111558 2 O dyy
52 -3.126571 2 O dzz 122 2.782088 5 O s
56 -2.644922 2 O dyy 58 -2.624175 2 O dzz
43 -2.603094 2 O s 53 -2.613396 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.777648D+01
MO Center= -4.1D-01, 1.9D+00, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.994132 5 O s 122 6.948032 5 O s
39 -3.203961 2 O s 137 -3.132863 5 O dyy
134 -3.111673 5 O dxx 139 -3.118462 5 O dzz
99 -3.047562 4 C py 140 -2.781190 5 O dxx
145 -2.767334 5 O dzz 155 -2.716156 6 N s
Vector 227 Occ=0.000000D+00 E= 3.579755D+01
MO Center= -1.0D-01, 1.2D+00, -9.0D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.443372 4 C s 93 5.110515 4 C s
89 -4.524832 4 C s 159 -4.018031 6 N s
111 -3.374893 4 C dxx 116 -3.364255 4 C dzz
114 -3.269565 4 C dyy 188 3.243498 7 N s
110 -2.851788 4 C dzz 105 -2.758029 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588098D+01
MO Center= -2.9D-01, -8.9D-01, 8.0D-02, r^2= 7.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.870898 1 C s 6 5.276759 1 C s
2 -4.536460 1 C s 97 3.437273 4 C s
29 -3.339309 1 C dzz 27 -3.238743 1 C dyy
24 -3.170699 1 C dxx 23 -2.862767 1 C dzz
18 -2.742805 1 C dxx 21 -2.729398 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.025055D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.951478 7 N s 180 4.264154 7 N s
188 -3.757113 7 N s 176 -3.551521 7 N s
68 3.305681 3 N s 155 3.102781 6 N s
151 2.561948 6 N s 201 -2.210814 7 N dyy
203 -2.150526 7 N dzz 175 2.113954 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118443D+01
MO Center= 7.3D-01, 4.7D-02, 1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.229106 6 N s 184 -6.925321 7 N s
188 5.250214 7 N s 159 -4.846482 6 N s
68 4.060606 3 N s 147 -3.201282 6 N s
151 3.114419 6 N s 180 -2.749696 7 N s
176 2.659206 7 N s 14 -2.598523 1 C s
Vector 231 Occ=0.000000D+00 E= 5.137197D+01
MO Center= -4.0D-01, 2.9D-01, -3.7D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.040440 3 N s 155 -4.557094 6 N s
64 4.082567 3 N s 159 4.092830 6 N s
60 -3.817931 3 N s 72 -2.893386 3 N s
82 -2.898469 3 N dxx 85 -2.712287 3 N dyy
151 -2.598969 6 N s 87 -2.531620 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.707461D+01
MO Center= -5.8D-01, 6.0D-01, -1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.729148 5 O s 122 3.969085 5 O s
39 3.641563 2 O s 35 3.367312 2 O s
118 -3.365911 5 O s 31 -2.744482 2 O s
117 2.106358 5 O s 43 -1.982835 2 O s
140 -1.983867 5 O dxx 145 -1.980476 5 O dzz
Vector 233 Occ=0.000000D+00 E= 6.741832D+01
MO Center= -7.0D-01, -3.3D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -5.894985 5 O s 39 5.850307 2 O s
35 3.967958 2 O s 31 -3.393369 2 O s
184 -3.077745 7 N s 122 -3.060729 5 O s
118 2.757520 5 O s 99 2.732622 4 C py
155 2.579945 6 N s 30 2.112464 2 O s
center of mass
--------------
x = -0.19997845 y = 0.11199492 z = 0.02476098
moments of inertia (a.u.)
------------------
795.330776031877 -71.544164933584 -23.897804533202
-71.544164933584 249.677283343662 65.945268648453
-23.897804533202 65.945268648453 1026.258972837835
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.044899 5.164155 5.164155 -10.373210
1 0 1 0 -1.299873 -2.758119 -2.758119 4.216366
1 0 0 1 0.093390 -0.656792 -0.656792 1.406973
2 2 0 0 -25.480950 -80.915516 -80.915516 136.350082
2 1 1 0 2.273075 -18.225143 -18.225143 38.723361
2 1 0 1 0.239992 -6.355207 -6.355207 12.950406
2 0 2 0 -33.161824 -221.558277 -221.558277 409.954730
2 0 1 1 0.472463 17.235457 17.235457 -33.998451
2 0 0 2 -30.172091 -17.577882 -17.577882 4.983673
Saving state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-169853.movecs
initial hessian
zero matrix
atom: 1 xyz: 1(+) wall time: 2616.6 date: Mon Oct 24 12:05:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2617.8
Time prior to 1st pass: 2617.8
Total DFT energy = -392.709111085234
One electron energy = -1134.726372430313
Coulomb energy = 489.029662058270
Exchange-Corr. energy = -49.825728251876
Nuclear repulsion energy = 302.813327538685
Numeric. integr. density = 51.999986499797
Total iterative time = 34.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.551919 -1.839513 0.162991 0.008973 0.001094 0.000695
2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 1 xyz: 1(-) wall time: 2668.1 date: Mon Oct 24 12:06:35 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2669.3
Time prior to 1st pass: 2669.3
Total DFT energy = -392.709112883764
One electron energy = -1134.650639292025
Coulomb energy = 488.990294207888
Exchange-Corr. energy = -49.823751515478
Nuclear repulsion energy = 302.774983715850
Numeric. integr. density = 51.999986790657
Total iterative time = 34.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.571919 -1.839513 0.162991 -0.008698 -0.001078 -0.000896
2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 1 xyz: 2(+) wall time: 2720.0 date: Mon Oct 24 12:07:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2721.2
Time prior to 1st pass: 2721.2
Total DFT energy = -392.709111070908
One electron energy = -1134.781052375718
Coulomb energy = 489.055611487361
Exchange-Corr. energy = -49.825859895005
Nuclear repulsion energy = 302.842189712454
Numeric. integr. density = 51.999985902603
Total iterative time = 20.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.829513 0.162991 0.001087 0.008757 -0.000626
2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 1 xyz: 2(-) wall time: 2758.0 date: Mon Oct 24 12:08:05 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2759.3
Time prior to 1st pass: 2759.3
Total DFT energy = -392.709110758555
One electron energy = -1134.596313052194
Coulomb energy = 488.964461014377
Exchange-Corr. energy = -49.823618571525
Nuclear repulsion energy = 302.746359850786
Numeric. integr. density = 51.999987394612
Total iterative time = 20.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.849513 0.162991 -0.001100 -0.008810 0.000395
2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 1 xyz: 3(+) wall time: 2795.9 date: Mon Oct 24 12:08:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2797.1
Time prior to 1st pass: 2797.2
Total DFT energy = -392.709148161200
One electron energy = -1134.683925246658
Coulomb energy = 489.007933029500
Exchange-Corr. energy = -49.824738818269
Nuclear repulsion energy = 302.791582874227
Numeric. integr. density = 51.999986632895
Total iterative time = 20.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.172991 0.000917 -0.000531 0.001728
2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 1 xyz: 3(-) wall time: 2834.5 date: Mon Oct 24 12:09:21 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2835.7
Time prior to 1st pass: 2835.7
Total DFT energy = -392.709145954758
One electron energy = -1134.690766400144
Coulomb energy = 489.010905148262
Exchange-Corr. energy = -49.824672455804
Nuclear repulsion energy = 302.795387752927
Numeric. integr. density = 51.999986669957
Total iterative time = 20.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.152991 -0.000820 0.000502 -0.001950
2 O -1.754588 -4.056667 0.219019 0.000000 0.000000 0.000000
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 2 xyz: 1(+) wall time: 2873.0 date: Mon Oct 24 12:10:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2874.3
Time prior to 1st pass: 2874.3
Total DFT energy = -392.709131000644
One electron energy = -1134.853177751354
Coulomb energy = 489.091785531067
Exchange-Corr. energy = -49.827503255670
Nuclear repulsion energy = 302.879764475313
Numeric. integr. density = 51.999986267190
Total iterative time = 20.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.001838 -0.000860 -0.000213
2 O -1.744588 -4.056667 0.219019 0.004721 -0.000891 0.000665
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 2 xyz: 1(-) wall time: 2913.7 date: Mon Oct 24 12:10:40 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2914.9
Time prior to 1st pass: 2914.9
Total DFT energy = -392.709132679029
One electron energy = -1134.523099542992
Coulomb energy = 488.927800227866
Exchange-Corr. energy = -49.821940497929
Nuclear repulsion energy = 302.708107134026
Numeric. integr. density = 51.999987039804
Total iterative time = 20.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.001934 0.000810 -0.000007
2 O -1.764588 -4.056667 0.219019 -0.004629 0.000747 -0.000572
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 2 xyz: 2(+) wall time: 2954.0 date: Mon Oct 24 12:11:21 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2955.2
Time prior to 1st pass: 2955.3
Total DFT energy = -392.709123571447
One electron energy = -1134.949372200339
Coulomb energy = 489.143287732326
Exchange-Corr. energy = -49.825918688114
Nuclear repulsion energy = 302.922879584679
Numeric. integr. density = 51.999986274959
Total iterative time = 20.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.001257 -0.003284 -0.000010
2 O -1.754588 -4.046667 0.219019 -0.000726 0.006536 -0.000635
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 2 xyz: 2(-) wall time: 2993.9 date: Mon Oct 24 12:12:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 2995.1
Time prior to 1st pass: 2995.2
Total DFT energy = -392.709123298996
One electron energy = -1134.428199612690
Coulomb energy = 488.876874874830
Exchange-Corr. energy = -49.823540910473
Nuclear repulsion energy = 302.665742349337
Numeric. integr. density = 51.999987051366
Total iterative time = 20.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.001302 0.003163 -0.000206
2 O -1.754588 -4.066667 0.219019 0.000906 -0.006582 0.000724
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 2 xyz: 3(+) wall time: 3034.2 date: Mon Oct 24 12:12:41 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3035.4
Time prior to 1st pass: 3035.4
Total DFT energy = -392.709153389461
One electron energy = -1134.684083684986
Coulomb energy = 489.007304690178
Exchange-Corr. energy = -49.824909958640
Nuclear repulsion energy = 302.792535563987
Numeric. integr. density = 51.999986647011
Total iterative time = 20.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000038 0.000113 -0.000563
2 O -1.754588 -4.056667 0.229019 0.000639 -0.000713 0.000506
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 2 xyz: 3(-) wall time: 3074.0 date: Mon Oct 24 12:13:21 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3075.3
Time prior to 1st pass: 3075.3
Total DFT energy = -392.709154192730
One electron energy = -1134.691344268352
Coulomb energy = 489.011905183391
Exchange-Corr. energy = -49.824517427412
Nuclear repulsion energy = 302.794802319643
Numeric. integr. density = 51.999986616208
Total iterative time = 20.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000144 -0.000138 0.000345
2 O -1.754588 -4.056667 0.209019 -0.000619 0.000622 -0.000444
3 N -1.901417 0.327486 -0.200731 0.000000 0.000000 0.000000
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 3 xyz: 1(+) wall time: 3114.3 date: Mon Oct 24 12:14:01 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3115.6
Time prior to 1st pass: 3115.6
Total DFT energy = -392.709106949210
One electron energy = -1134.920414021370
Coulomb energy = 489.125431087320
Exchange-Corr. energy = -49.826166844510
Nuclear repulsion energy = 302.912042829350
Numeric. integr. density = 51.999986456684
Total iterative time = 20.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.002075 0.000922 -0.000392
2 O -1.754588 -4.056667 0.219019 0.000302 -0.000178 0.000080
3 N -1.891417 0.327486 -0.200731 0.009679 -0.000714 0.001216
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 3 xyz: 1(-) wall time: 3156.8 date: Mon Oct 24 12:14:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3158.1
Time prior to 1st pass: 3158.1
Total DFT energy = -392.709107370444
One electron energy = -1134.456305635024
Coulomb energy = 488.894256587469
Exchange-Corr. energy = -49.823284043285
Nuclear repulsion energy = 302.676225720396
Numeric. integr. density = 51.999986769376
Total iterative time = 20.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.002166 -0.000927 0.000168
2 O -1.754588 -4.056667 0.219019 -0.000258 0.000081 -0.000004
3 N -1.911417 0.327486 -0.200731 -0.009743 0.000672 -0.001230
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 3 xyz: 2(+) wall time: 3200.0 date: Mon Oct 24 12:15:27 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3201.3
Time prior to 1st pass: 3201.3
Total DFT energy = -392.709124814543
One electron energy = -1134.659513625023
Coulomb energy = 488.995884607461
Exchange-Corr. energy = -49.824609673685
Nuclear repulsion energy = 302.779113876703
Numeric. integr. density = 51.999986618631
Total iterative time = 20.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000779 -0.002542 0.000159
2 O -1.754588 -4.056667 0.219019 0.000250 -0.000550 0.000114
3 N -1.901417 0.337486 -0.200731 -0.000609 0.006179 -0.000606
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 3 xyz: 2(-) wall time: 3242.9 date: Mon Oct 24 12:16:09 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3244.1
Time prior to 1st pass: 3244.1
Total DFT energy = -392.709124041597
One electron energy = -1134.717707518728
Coulomb energy = 489.024100464575
Exchange-Corr. energy = -49.824843023007
Nuclear repulsion energy = 302.809326035563
Numeric. integr. density = 51.999986638294
Total iterative time = 20.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000727 0.002582 -0.000392
2 O -1.754588 -4.056667 0.219019 -0.000208 0.000466 -0.000040
3 N -1.901417 0.317486 -0.200731 0.000765 -0.006280 0.000630
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 3 xyz: 3(+) wall time: 3285.5 date: Mon Oct 24 12:16:52 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3286.8
Time prior to 1st pass: 3286.8
Total DFT energy = -392.709152294312
One electron energy = -1134.717786491086
Coulomb energy = 489.024437033830
Exchange-Corr. energy = -49.824875689257
Nuclear repulsion energy = 302.809072852201
Numeric. integr. density = 51.999986639351
Total iterative time = 20.9s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000226 0.000274 -0.000725
2 O -1.754588 -4.056667 0.219019 0.000042 0.000003 0.000070
3 N -1.901417 0.327486 -0.190731 0.001269 -0.000668 0.000780
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 3 xyz: 3(-) wall time: 3328.1 date: Mon Oct 24 12:17:35 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3329.3
Time prior to 1st pass: 3329.4
Total DFT energy = -392.709152246996
One electron energy = -1134.657185805415
Coulomb energy = 488.994516355139
Exchange-Corr. energy = -49.824532919258
Nuclear repulsion energy = 302.778050122538
Numeric. integr. density = 51.999986634615
Total iterative time = 20.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000327 -0.000313 0.000510
2 O -1.754588 -4.056667 0.219019 0.000001 -0.000098 0.000005
3 N -1.901417 0.327486 -0.210731 -0.001214 0.000601 -0.000767
4 C -0.189428 2.352490 -0.185476 0.000000 0.000000 0.000000
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 4 xyz: 1(+) wall time: 3370.8 date: Mon Oct 24 12:18:17 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3372.1
Time prior to 1st pass: 3372.1
Total DFT energy = -392.709123580049
One electron energy = -1134.695714535670
Coulomb energy = 489.013183259483
Exchange-Corr. energy = -49.824873692458
Nuclear repulsion energy = 302.798281388595
Numeric. integr. density = 51.999986834517
Total iterative time = 20.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000955 -0.000366 0.000026
2 O -1.754588 -4.056667 0.219019 -0.000208 -0.000095 0.000015
3 N -1.901417 0.327486 -0.200731 -0.001958 -0.000307 -0.000138
4 C -0.179428 2.352490 -0.185476 0.006086 -0.001542 0.000702
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 4 xyz: 1(-) wall time: 3414.1 date: Mon Oct 24 12:19:01 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3415.4
Time prior to 1st pass: 3415.4
Total DFT energy = -392.709127919903
One electron energy = -1134.680484119716
Coulomb energy = 489.006334844791
Exchange-Corr. energy = -49.824594016138
Nuclear repulsion energy = 302.789615371161
Numeric. integr. density = 51.999986395713
Total iterative time = 20.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000853 0.000333 -0.000245
2 O -1.754588 -4.056667 0.219019 0.000253 0.000001 0.000060
3 N -1.901417 0.327486 -0.200731 0.002027 0.000274 0.000146
4 C -0.199428 2.352490 -0.185476 -0.005585 0.001296 -0.000522
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 4 xyz: 2(+) wall time: 3456.7 date: Mon Oct 24 12:19:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3457.9
Time prior to 1st pass: 3458.0
Total DFT energy = -392.709103468339
One electron energy = -1134.617565449312
Coulomb energy = 488.978245863794
Exchange-Corr. energy = -49.825684507411
Nuclear repulsion energy = 302.755900624589
Numeric. integr. density = 51.999986320489
Total iterative time = 34.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000135 -0.000794 -0.000018
2 O -1.754588 -4.056667 0.219019 0.000041 0.000022 0.000034
3 N -1.901417 0.327486 -0.200731 -0.000230 -0.001622 0.000061
4 C -0.189428 2.362490 -0.185476 -0.001196 0.010653 -0.000970
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 4 xyz: 2(-) wall time: 3515.0 date: Mon Oct 24 12:20:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3516.2
Time prior to 1st pass: 3516.3
Total DFT energy = -392.709102540683
One electron energy = -1134.760628587857
Coulomb energy = 489.042293517822
Exchange-Corr. energy = -49.823824160285
Nuclear repulsion energy = 302.833056689637
Numeric. integr. density = 51.999986913705
Total iterative time = 35.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000030 0.000769 -0.000202
2 O -1.754588 -4.056667 0.219019 0.000003 -0.000115 0.000041
3 N -1.901417 0.327486 -0.200731 0.000313 0.001603 -0.000054
4 C -0.189428 2.342490 -0.185476 0.001548 -0.010612 0.001098
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 4 xyz: 3(+) wall time: 3572.6 date: Mon Oct 24 12:21:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3573.8
Time prior to 1st pass: 3573.9
Total DFT energy = -392.709144251484
One electron energy = -1134.694678016651
Coulomb energy = 489.012643461133
Exchange-Corr. energy = -49.824739713324
Nuclear repulsion energy = 302.797630017359
Numeric. integr. density = 51.999986704356
Total iterative time = 21.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000165 0.000029 -0.000033
2 O -1.754588 -4.056667 0.219019 -0.000013 -0.000064 0.000041
3 N -1.901417 0.327486 -0.200731 -0.000123 0.000048 -0.000647
4 C -0.189428 2.352490 -0.175476 0.000860 -0.001191 0.002315
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 4 xyz: 3(-) wall time: 3616.9 date: Mon Oct 24 12:22:24 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3618.2
Time prior to 1st pass: 3618.2
Total DFT energy = -392.709145864632
One electron energy = -1134.680027669858
Coulomb energy = 489.006209761721
Exchange-Corr. energy = -49.824675312802
Nuclear repulsion energy = 302.789347356306
Numeric. integr. density = 51.999986570469
Total iterative time = 20.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000062 -0.000063 -0.000186
2 O -1.754588 -4.056667 0.219019 0.000057 -0.000030 0.000034
3 N -1.901417 0.327486 -0.200731 0.000165 -0.000114 0.000654
4 C -0.189428 2.352490 -0.195476 -0.000422 0.001029 -0.002148
5 O -0.631922 4.570818 -0.468806 0.000000 0.000000 0.000000
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 5 xyz: 1(+) wall time: 3660.2 date: Mon Oct 24 12:23:07 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3661.4
Time prior to 1st pass: 3661.4
Total DFT energy = -392.709150873115
One electron energy = -1134.750385139564
Coulomb energy = 489.041169532238
Exchange-Corr. energy = -49.825502187954
Nuclear repulsion energy = 302.825566922166
Numeric. integr. density = 51.999987060150
Total iterative time = 20.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000209 0.000013 -0.000147
2 O -1.754588 -4.056667 0.219019 0.000086 -0.000031 0.000044
3 N -1.901417 0.327486 -0.200731 0.000350 -0.000422 0.000062
4 C -0.189428 2.352490 -0.185476 -0.001143 0.001130 -0.000116
5 O -0.621922 4.570818 -0.468806 0.001116 -0.001304 0.000177
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 5 xyz: 1(-) wall time: 3703.4 date: Mon Oct 24 12:23:50 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3704.7
Time prior to 1st pass: 3704.7
Total DFT energy = -392.709149894933
One electron energy = -1134.625249050217
Coulomb energy = 488.978082388160
Exchange-Corr. energy = -49.823927369318
Nuclear repulsion energy = 302.761944136442
Numeric. integr. density = 51.999986209215
Total iterative time = 20.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000309 -0.000045 -0.000072
2 O -1.754588 -4.056667 0.219019 -0.000041 -0.000064 0.000032
3 N -1.901417 0.327486 -0.200731 -0.000305 0.000357 -0.000055
4 C -0.189428 2.352490 -0.185476 0.001587 -0.001287 0.000279
5 O -0.641922 4.570818 -0.468806 -0.001153 0.001571 -0.000304
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 5 xyz: 2(+) wall time: 3746.6 date: Mon Oct 24 12:24:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3749.9
Time prior to 1st pass: 3750.6
Total DFT energy = -392.709115557497
One electron energy = -1134.334867245729
Coulomb energy = 488.826787384210
Exchange-Corr. energy = -49.819658261267
Nuclear repulsion energy = 302.618622565288
Numeric. integr. density = 51.999986744046
Total iterative time = 36.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000099 0.000041 -0.000108
2 O -1.754588 -4.056667 0.219019 0.000005 -0.000129 0.000043
3 N -1.901417 0.327486 -0.200731 -0.000235 -0.000742 0.000063
4 C -0.189428 2.352490 -0.185476 0.001323 -0.006648 0.000804
5 O -0.631922 4.580818 -0.468806 -0.001390 0.007939 -0.000993
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 5 xyz: 2(-) wall time: 3809.0 date: Mon Oct 24 12:25:36 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3810.2
Time prior to 1st pass: 3810.2
Total DFT energy = -392.709117261602
One electron energy = -1135.043382167642
Coulomb energy = 489.193780658352
Exchange-Corr. energy = -49.829837213162
Nuclear repulsion energy = 302.970321460849
Numeric. integr. density = 51.999986505544
Total iterative time = 34.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000004 -0.000073 -0.000111
2 O -1.754588 -4.056667 0.219019 0.000039 0.000035 0.000032
3 N -1.901417 0.327486 -0.200731 0.000283 0.000689 -0.000057
4 C -0.189428 2.352490 -0.185476 -0.000950 0.006759 -0.000682
5 O -0.631922 4.560818 -0.468806 0.001427 -0.007953 0.000909
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 5 xyz: 3(+) wall time: 3866.3 date: Mon Oct 24 12:26:33 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3867.5
Time prior to 1st pass: 3867.6
Total DFT energy = -392.709154214724
One electron energy = -1134.730594270172
Coulomb energy = 489.031108042066
Exchange-Corr. energy = -49.825206068289
Nuclear repulsion energy = 302.815538081671
Numeric. integr. density = 51.999986652111
Total iterative time = 20.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000006 -0.000028 -0.000091
2 O -1.754588 -4.056667 0.219019 0.000032 -0.000035 0.000039
3 N -1.901417 0.327486 -0.200731 0.000068 0.000001 0.000175
4 C -0.189428 2.352490 -0.185476 0.000015 0.000740 -0.000805
5 O -0.631922 4.570818 -0.458806 0.000231 -0.000849 0.000467
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 5 xyz: 3(-) wall time: 3909.7 date: Mon Oct 24 12:27:16 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3911.0
Time prior to 1st pass: 3911.0
Total DFT energy = -392.709152783097
One electron energy = -1134.644785504004
Coulomb energy = 488.988015082771
Exchange-Corr. energy = -49.824220644432
Nuclear repulsion energy = 302.771838282567
Numeric. integr. density = 51.999986615304
Total iterative time = 20.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000105 -0.000004 -0.000129
2 O -1.754588 -4.056667 0.219019 0.000013 -0.000059 0.000037
3 N -1.901417 0.327486 -0.200731 -0.000022 -0.000066 -0.000168
4 C -0.189428 2.352490 -0.185476 0.000421 -0.000906 0.000976
5 O -0.631922 4.570818 -0.478806 -0.000261 0.001129 -0.000603
6 N 2.047314 1.133683 0.234300 0.000000 0.000000 0.000000
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 6 xyz: 1(+) wall time: 3953.7 date: Mon Oct 24 12:28:00 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3954.9
Time prior to 1st pass: 3955.0
Total DFT energy = -392.709111173903
One electron energy = -1134.455479030194
Coulomb energy = 488.893475871103
Exchange-Corr. energy = -49.823326889451
Nuclear repulsion energy = 302.676218874639
Numeric. integr. density = 51.999985765269
Total iterative time = 21.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000690 -0.000538 -0.000171
2 O -1.754588 -4.056667 0.219019 0.000019 -0.000060 0.000024
3 N -1.901417 0.327486 -0.200731 -0.000828 -0.000492 -0.000073
4 C -0.189428 2.352490 -0.185476 -0.002320 0.000221 -0.000200
5 O -0.631922 4.570818 -0.468806 -0.000059 0.000702 -0.000153
6 N 2.057314 1.133683 0.234300 0.009131 0.001444 0.000867
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 6 xyz: 1(-) wall time: 3998.3 date: Mon Oct 24 12:28:45 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 3999.5
Time prior to 1st pass: 3999.5
Total DFT energy = -392.709107805931
One electron energy = -1134.921354222492
Coulomb energy = 489.126293566965
Exchange-Corr. energy = -49.826129127274
Nuclear repulsion energy = 302.912081976870
Numeric. integr. density = 51.999987490781
Total iterative time = 20.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000791 0.000506 -0.000048
2 O -1.754588 -4.056667 0.219019 0.000025 -0.000036 0.000052
3 N -1.901417 0.327486 -0.200731 0.000884 0.000434 0.000082
4 C -0.189428 2.352490 -0.185476 0.002831 -0.000416 0.000378
5 O -0.631922 4.570818 -0.468806 0.000034 -0.000445 0.000027
6 N 2.037314 1.133683 0.234300 -0.009397 -0.001369 -0.000611
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 6 xyz: 2(+) wall time: 4042.0 date: Mon Oct 24 12:29:29 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4043.2
Time prior to 1st pass: 4043.3
Total DFT energy = -392.709122002292
One electron energy = -1134.592172666783
Coulomb energy = 488.962455094961
Exchange-Corr. energy = -49.824800726240
Nuclear repulsion energy = 302.745396295770
Numeric. integr. density = 51.999985924352
Total iterative time = 20.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000283 -0.000597 -0.000096
2 O -1.754588 -4.056667 0.219019 -0.000061 -0.000183 0.000052
3 N -1.901417 0.327486 -0.200731 0.000035 0.000074 -0.000000
4 C -0.189428 2.352490 -0.185476 0.000873 -0.001823 0.000304
5 O -0.631922 4.570818 -0.468806 0.000546 -0.000126 0.000055
6 N 2.047314 1.143683 0.234300 0.001266 0.006552 -0.000370
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 6 xyz: 2(-) wall time: 4086.0 date: Mon Oct 24 12:30:13 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4087.2
Time prior to 1st pass: 4087.3
Total DFT energy = -392.709121080073
One electron energy = -1134.784956397874
Coulomb energy = 489.057472965045
Exchange-Corr. energy = -49.824648421872
Nuclear repulsion energy = 302.843010774628
Numeric. integr. density = 51.999987332905
Total iterative time = 20.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000392 0.000571 -0.000123
2 O -1.754588 -4.056667 0.219019 0.000106 0.000090 0.000023
3 N -1.901417 0.327486 -0.200731 0.000001 -0.000141 0.000007
4 C -0.189428 2.352490 -0.185476 -0.000414 0.001675 -0.000137
5 O -0.631922 4.570818 -0.468806 -0.000567 0.000379 -0.000180
6 N 2.047314 1.123683 0.234300 -0.001577 -0.006704 0.000642
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 6 xyz: 3(+) wall time: 4131.2 date: Mon Oct 24 12:30:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4132.4
Time prior to 1st pass: 4132.5
Total DFT energy = -392.709152056902
One electron energy = -1134.661947915531
Coulomb energy = 488.996628400403
Exchange-Corr. energy = -49.824376693281
Nuclear repulsion energy = 302.780544151506
Numeric. integr. density = 51.999986664223
Total iterative time = 20.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000012 -0.000001 -0.000016
2 O -1.754588 -4.056667 0.219019 0.000016 -0.000035 0.000136
3 N -1.901417 0.327486 -0.200731 -0.000094 -0.000118 0.000061
4 C -0.189428 2.352490 -0.185476 -0.000083 0.000087 -0.000534
5 O -0.631922 4.570818 -0.468806 -0.000102 0.000280 0.000068
6 N 2.047314 1.133683 0.244300 0.000600 -0.000559 0.000675
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 6 xyz: 3(-) wall time: 4175.5 date: Mon Oct 24 12:31:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4176.7
Time prior to 1st pass: 4176.8
Total DFT energy = -392.709154837622
One electron energy = -1134.713015349248
Coulomb energy = 489.022314575783
Exchange-Corr. energy = -49.825033435066
Nuclear repulsion energy = 302.806579370909
Numeric. integr. density = 51.999986612217
Total iterative time = 20.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000100 -0.000034 -0.000205
2 O -1.754588 -4.056667 0.219019 0.000030 -0.000059 -0.000061
3 N -1.901417 0.327486 -0.200731 0.000140 0.000050 -0.000054
4 C -0.189428 2.352490 -0.185476 0.000512 -0.000228 0.000691
5 O -0.631922 4.570818 -0.468806 0.000078 -0.000023 -0.000195
6 N 2.047314 1.133683 0.224300 -0.000905 0.000515 -0.000405
7 N 1.819391 -1.470889 0.426786 0.000000 0.000000 0.000000
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 7 xyz: 1(+) wall time: 4218.9 date: Mon Oct 24 12:32:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4220.1
Time prior to 1st pass: 4220.2
Total DFT energy = -392.709121472411
One electron energy = -1134.432633734844
Coulomb energy = 488.878852937986
Exchange-Corr. energy = -49.820969623510
Nuclear repulsion energy = 302.665628947957
Numeric. integr. density = 51.999987817141
Total iterative time = 34.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.004901 -0.000199 -0.000605
2 O -1.754588 -4.056667 0.219019 -0.000189 -0.000301 0.000031
3 N -1.901417 0.327486 -0.200731 -0.000745 0.000508 -0.000178
4 C -0.189428 2.352490 -0.185476 -0.000121 0.000104 0.000023
5 O -0.631922 4.570818 -0.468806 0.000032 0.000074 -0.000059
6 N 2.047314 1.133683 0.234300 -0.001056 -0.000688 0.000146
7 N 1.829391 -1.470889 0.426786 0.006972 0.000736 0.000687
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 7 xyz: 1(-) wall time: 4276.0 date: Mon Oct 24 12:33:23 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4277.3
Time prior to 1st pass: 4277.3
Total DFT energy = -392.709119797268
One electron energy = -1134.944530056527
Coulomb energy = 489.141179130369
Exchange-Corr. energy = -49.828502503016
Nuclear repulsion energy = 302.922733631907
Numeric. integr. density = 51.999985493656
Total iterative time = 33.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.005193 0.000203 0.000410
2 O -1.754588 -4.056667 0.219019 0.000237 0.000208 0.000045
3 N -1.901417 0.327486 -0.200731 0.000798 -0.000574 0.000187
4 C -0.189428 2.352490 -0.185476 0.000557 -0.000250 0.000139
5 O -0.631922 4.570818 -0.468806 -0.000057 0.000184 -0.000067
6 N 2.047314 1.133683 0.234300 0.000766 0.000650 0.000123
7 N 1.809391 -1.470889 0.426786 -0.007253 -0.000653 -0.000735
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 7 xyz: 2(+) wall time: 4333.1 date: Mon Oct 24 12:34:20 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4334.4
Time prior to 1st pass: 4334.4
Total DFT energy = -392.709132249385
One electron energy = -1134.858793955987
Coulomb energy = 489.093766841871
Exchange-Corr. energy = -49.826325940332
Nuclear repulsion energy = 302.882220805063
Numeric. integr. density = 51.999988327684
Total iterative time = 20.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000877 -0.001226 -0.000188
2 O -1.754588 -4.056667 0.219019 -0.000458 -0.000046 -0.000022
3 N -1.901417 0.327486 -0.200731 0.000145 -0.000155 0.000053
4 C -0.189428 2.352490 -0.185476 0.000613 -0.000425 0.000154
5 O -0.631922 4.570818 -0.468806 0.000004 -0.000024 -0.000040
6 N 2.047314 1.133683 0.234300 0.000077 -0.002688 0.000384
7 N 1.819391 -1.460889 0.426786 0.000638 0.004681 -0.000263
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 7 xyz: 2(-) wall time: 4376.2 date: Mon Oct 24 12:35:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4377.4
Time prior to 1st pass: 4377.4
Total DFT energy = -392.709133496911
One electron energy = -1134.518165369825
Coulomb energy = 488.926079331280
Exchange-Corr. energy = -49.823118933492
Nuclear repulsion energy = 302.706071475126
Numeric. integr. density = 51.999985053528
Total iterative time = 20.3s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000968 0.001183 -0.000032
2 O -1.754588 -4.056667 0.219019 0.000504 -0.000048 0.000097
3 N -1.901417 0.327486 -0.200731 -0.000104 0.000091 -0.000046
4 C -0.189428 2.352490 -0.185476 -0.000172 0.000274 0.000009
5 O -0.631922 4.570818 -0.468806 -0.000028 0.000278 -0.000085
6 N 2.047314 1.133683 0.234300 -0.000375 0.002545 -0.000106
7 N 1.819391 -1.480889 0.426786 -0.000701 -0.004440 0.000232
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 7 xyz: 3(+) wall time: 4420.0 date: Mon Oct 24 12:35:47 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4421.3
Time prior to 1st pass: 4421.3
Total DFT energy = -392.709151470721
One electron energy = -1134.641326430953
Coulomb energy = 488.986536709636
Exchange-Corr. energy = -49.824115280905
Nuclear repulsion energy = 302.769753531501
Numeric. integr. density = 51.999986611984
Total iterative time = 20.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000466 -0.000024 -0.000962
2 O -1.754588 -4.056667 0.219019 0.000048 -0.000070 0.000050
3 N -1.901417 0.327486 -0.200731 -0.000107 0.000075 0.000258
4 C -0.189428 2.352490 -0.185476 0.000111 0.000005 0.000041
5 O -0.631922 4.570818 -0.468806 -0.000010 0.000117 -0.000002
6 N 2.047314 1.133683 0.234300 -0.000204 0.000107 -0.000233
7 N 1.819391 -1.470889 0.436786 0.000715 -0.000197 0.000962
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 7 xyz: 3(-) wall time: 4464.1 date: Mon Oct 24 12:36:31 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4465.3
Time prior to 1st pass: 4465.3
Total DFT energy = -392.709151335311
One electron energy = -1134.733678052215
Coulomb energy = 489.032400649160
Exchange-Corr. energy = -49.825296996473
Nuclear repulsion energy = 302.817423064216
Numeric. integr. density = 51.999986660616
Total iterative time = 20.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000555 -0.000006 0.000736
2 O -1.754588 -4.056667 0.219019 -0.000002 -0.000025 0.000025
3 N -1.901417 0.327486 -0.200731 0.000153 -0.000142 -0.000252
4 C -0.189428 2.352490 -0.185476 0.000319 -0.000147 0.000119
5 O -0.631922 4.570818 -0.468806 -0.000014 0.000140 -0.000124
6 N 2.047314 1.133683 0.234300 -0.000086 -0.000146 0.000500
7 N 1.819391 -1.470889 0.416786 -0.000780 0.000310 -0.000973
8 H -0.509192 -5.356638 0.496048 0.000000 0.000000 0.000000
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 8 xyz: 1(+) wall time: 4507.5 date: Mon Oct 24 12:37:14 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4508.7
Time prior to 1st pass: 4508.8
Total DFT energy = -392.709143681143
One electron energy = -1134.664189900382
Coulomb energy = 488.999207967178
Exchange-Corr. energy = -49.823389919168
Nuclear repulsion energy = 302.779228171228
Numeric. integr. density = 51.999986402534
Total iterative time = 20.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000294 -0.000176 -0.000063
2 O -1.754588 -4.056667 0.219019 -0.002725 0.002444 -0.000527
3 N -1.901417 0.327486 -0.200731 -0.000008 -0.000058 -0.000001
4 C -0.189428 2.352490 -0.185476 0.000243 -0.000099 0.000085
5 O -0.631922 4.570818 -0.468806 -0.000022 0.000142 -0.000065
6 N 2.047314 1.133683 0.234300 -0.000175 -0.000055 0.000134
7 N 1.819391 -1.470889 0.426786 -0.000065 0.000077 -0.000015
8 H -0.499192 -5.356638 0.496048 0.002489 -0.002206 0.000505
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 8 xyz: 1(-) wall time: 4551.3 date: Mon Oct 24 12:37:58 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4552.6
Time prior to 1st pass: 4552.6
Total DFT energy = -392.709141727702
One electron energy = -1134.712324165657
Coulomb energy = 489.020485499041
Exchange-Corr. energy = -49.826050520642
Nuclear repulsion energy = 302.808747459556
Numeric. integr. density = 51.999986890706
Total iterative time = 20.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000193 0.000149 -0.000157
2 O -1.754588 -4.056667 0.219019 0.002808 -0.002616 0.000619
3 N -1.901417 0.327486 -0.200731 0.000053 -0.000006 0.000008
4 C -0.189428 2.352490 -0.185476 0.000191 -0.000045 0.000076
5 O -0.631922 4.570818 -0.468806 -0.000004 0.000115 -0.000060
6 N 2.047314 1.133683 0.234300 -0.000114 0.000011 0.000135
7 N 1.819391 -1.470889 0.426786 -0.000012 0.000043 -0.000007
8 H -0.519192 -5.356638 0.496048 -0.002722 0.002418 -0.000561
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 8 xyz: 2(+) wall time: 4595.7 date: Mon Oct 24 12:38:42 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4596.9
Time prior to 1st pass: 4597.0
Total DFT energy = -392.709139146936
One electron energy = -1134.738551960948
Coulomb energy = 489.031331463163
Exchange-Corr. energy = -49.826253404436
Nuclear repulsion energy = 302.824334755285
Numeric. integr. density = 51.999986875456
Total iterative time = 20.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000305 -0.000508 -0.000033
2 O -1.754588 -4.056667 0.219019 0.002091 -0.002769 0.000545
3 N -1.901417 0.327486 -0.200731 -0.000020 -0.000063 0.000003
4 C -0.189428 2.352490 -0.185476 0.000234 -0.000067 0.000083
5 O -0.631922 4.570818 -0.468806 -0.000021 0.000128 -0.000064
6 N 2.047314 1.133683 0.234300 -0.000138 0.000017 0.000131
7 N 1.819391 -1.470889 0.426786 0.000003 0.000089 -0.000009
8 H -0.509192 -5.346638 0.496048 -0.002446 0.003240 -0.000605
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 8 xyz: 2(-) wall time: 4639.4 date: Mon Oct 24 12:39:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4640.6
Time prior to 1st pass: 4640.7
Total DFT energy = -392.709140813747
One electron energy = -1134.638122971078
Coulomb energy = 488.988444997135
Exchange-Corr. energy = -49.823191863858
Nuclear repulsion energy = 302.763729024055
Numeric. integr. density = 51.999986420982
Total iterative time = 20.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000201 0.000468 -0.000185
2 O -1.754588 -4.056667 0.219019 -0.001972 0.002626 -0.000453
3 N -1.901417 0.327486 -0.200731 0.000065 -0.000001 0.000004
4 C -0.189428 2.352490 -0.185476 0.000200 -0.000077 0.000078
5 O -0.631922 4.570818 -0.468806 -0.000005 0.000128 -0.000062
6 N 2.047314 1.133683 0.234300 -0.000152 -0.000060 0.000139
7 N 1.819391 -1.470889 0.426786 -0.000080 0.000031 -0.000013
8 H -0.509192 -5.366638 0.496048 0.002173 -0.003047 0.000547
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 8 xyz: 3(+) wall time: 4683.5 date: Mon Oct 24 12:40:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4684.7
Time prior to 1st pass: 4684.7
Total DFT energy = -392.709155369569
One electron energy = -1134.680685361595
Coulomb energy = 489.006748798708
Exchange-Corr. energy = -49.824450097944
Nuclear repulsion energy = 302.789231291263
Numeric. integr. density = 51.999986580395
Total iterative time = 20.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000065 0.000017 -0.000116
2 O -1.754588 -4.056667 0.219019 -0.000514 0.000519 -0.000156
3 N -1.901417 0.327486 -0.200731 0.000019 -0.000031 0.000025
4 C -0.189428 2.352490 -0.185476 0.000219 -0.000076 0.000095
5 O -0.631922 4.570818 -0.468806 -0.000013 0.000130 -0.000063
6 N 2.047314 1.133683 0.234300 -0.000148 -0.000034 0.000122
7 N 1.819391 -1.470889 0.426786 -0.000049 0.000060 -0.000017
8 H -0.509192 -5.356638 0.506048 0.000443 -0.000517 0.000171
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 8 xyz: 3(-) wall time: 4726.9 date: Mon Oct 24 12:40:53 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4728.1
Time prior to 1st pass: 4728.1
Total DFT energy = -392.709155034215
One electron energy = -1134.695596135140
Coulomb energy = 489.012858644482
Exchange-Corr. energy = -49.824978266343
Nuclear repulsion energy = 302.798560722786
Numeric. integr. density = 51.999986675539
Total iterative time = 20.2s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000036 -0.000050 -0.000104
2 O -1.754588 -4.056667 0.219019 0.000543 -0.000599 0.000220
3 N -1.901417 0.327486 -0.200731 0.000026 -0.000034 -0.000018
4 C -0.189428 2.352490 -0.185476 0.000215 -0.000067 0.000067
5 O -0.631922 4.570818 -0.468806 -0.000012 0.000127 -0.000062
6 N 2.047314 1.133683 0.234300 -0.000141 -0.000010 0.000147
7 N 1.819391 -1.470889 0.426786 -0.000028 0.000060 -0.000004
8 H -0.509192 -5.356638 0.486048 -0.000623 0.000640 -0.000198
9 H -3.774615 0.494044 -0.458341 0.000000 0.000000 0.000000
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 9 xyz: 1(+) wall time: 4769.9 date: Mon Oct 24 12:41:37 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4771.2
Time prior to 1st pass: 4771.2
Total DFT energy = -392.709132561936
One electron energy = -1134.744527117110
Coulomb energy = 489.035596613113
Exchange-Corr. energy = -49.826865696850
Nuclear repulsion energy = 302.826663638911
Numeric. integr. density = 51.999986233619
Total iterative time = 20.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000051 -0.000002 -0.000112
2 O -1.754588 -4.056667 0.219019 0.000036 -0.000049 0.000041
3 N -1.901417 0.327486 -0.200731 -0.004586 0.000298 -0.000626
4 C -0.189428 2.352490 -0.185476 0.000111 -0.000072 0.000074
5 O -0.631922 4.570818 -0.468806 0.000000 0.000153 -0.000061
6 N 2.047314 1.133683 0.234300 -0.000168 -0.000003 0.000129
7 N 1.819391 -1.470889 0.426786 -0.000008 0.000038 -0.000013
8 H -0.509192 -5.356638 0.496048 -0.000100 0.000072 -0.000020
9 H -3.764615 0.494044 -0.458341 0.004692 -0.000445 0.000659
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 9 xyz: 1(-) wall time: 4812.9 date: Mon Oct 24 12:42:20 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4814.2
Time prior to 1st pass: 4814.2
Total DFT energy = -392.709131389949
One electron energy = -1134.632284167459
Coulomb energy = 488.984235616542
Exchange-Corr. energy = -49.822589985550
Nuclear repulsion energy = 302.761507146518
Numeric. integr. density = 51.999987009759
Total iterative time = 20.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000151 -0.000030 -0.000107
2 O -1.754588 -4.056667 0.219019 0.000008 -0.000045 0.000034
3 N -1.901417 0.327486 -0.200731 0.004486 -0.000345 0.000606
4 C -0.189428 2.352490 -0.185476 0.000321 -0.000073 0.000087
5 O -0.631922 4.570818 -0.468806 -0.000025 0.000103 -0.000065
6 N 2.047314 1.133683 0.234300 -0.000122 -0.000041 0.000140
7 N 1.819391 -1.470889 0.426786 -0.000069 0.000082 -0.000008
8 H -0.509192 -5.356638 0.496048 -0.000095 0.000067 -0.000020
9 H -3.784615 0.494044 -0.458341 -0.004716 0.000277 -0.000600
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 9 xyz: 2(+) wall time: 4856.4 date: Mon Oct 24 12:43:03 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4857.7
Time prior to 1st pass: 4857.7
Total DFT energy = -392.709154047628
One electron energy = -1134.682945670863
Coulomb energy = 489.007602649177
Exchange-Corr. energy = -49.824500822273
Nuclear repulsion energy = 302.790689796331
Numeric. integr. density = 51.999986594101
Total iterative time = 21.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000323 0.000095 -0.000093
2 O -1.754588 -4.056667 0.219019 0.000000 -0.000037 0.000033
3 N -1.901417 0.327486 -0.200731 0.000326 -0.000786 0.000114
4 C -0.189428 2.352490 -0.185476 0.000012 0.000151 0.000026
5 O -0.631922 4.570818 -0.468806 0.000036 0.000098 -0.000055
6 N 2.047314 1.133683 0.234300 -0.000219 -0.000079 0.000134
7 N 1.819391 -1.470889 0.426786 0.000016 -0.000007 0.000008
8 H -0.509192 -5.356638 0.496048 -0.000098 0.000068 -0.000020
9 H -3.774615 0.504044 -0.458341 -0.000454 0.000479 -0.000076
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 9 xyz: 2(-) wall time: 4900.9 date: Mon Oct 24 12:43:48 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4902.2
Time prior to 1st pass: 4902.2
Total DFT energy = -392.709152579487
One electron energy = -1134.693389627973
Coulomb energy = 489.011997713590
Exchange-Corr. energy = -49.824920563728
Nuclear repulsion energy = 302.797159898624
Numeric. integr. density = 51.999986670858
Total iterative time = 20.4s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 -0.000226 -0.000127 -0.000127
2 O -1.754588 -4.056667 0.219019 0.000044 -0.000058 0.000042
3 N -1.901417 0.327486 -0.200731 -0.000260 0.000719 -0.000105
4 C -0.189428 2.352490 -0.185476 0.000420 -0.000296 0.000136
5 O -0.631922 4.570818 -0.468806 -0.000061 0.000159 -0.000071
6 N 2.047314 1.133683 0.234300 -0.000071 0.000036 0.000135
7 N 1.819391 -1.470889 0.426786 -0.000093 0.000128 -0.000029
8 H -0.509192 -5.356638 0.496048 -0.000097 0.000071 -0.000020
9 H -3.774615 0.484044 -0.458341 0.000268 -0.000625 0.000105
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 9 xyz: 3(+) wall time: 4944.9 date: Mon Oct 24 12:44:32 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4946.2
Time prior to 1st pass: 4946.2
Total DFT energy = -392.709155087623
One electron energy = -1134.695688195385
Coulomb energy = 489.013169680831
Exchange-Corr. energy = -49.824991701564
Nuclear repulsion energy = 302.798355128495
Numeric. integr. density = 51.999986592553
Total iterative time = 20.7s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000012 -0.000026 -0.000206
2 O -1.754588 -4.056667 0.219019 0.000028 -0.000050 0.000028
3 N -1.901417 0.327486 -0.200731 -0.000577 0.000081 -0.000073
4 C -0.189428 2.352490 -0.185476 0.000219 -0.000109 0.000027
5 O -0.631922 4.570818 -0.468806 -0.000012 0.000134 -0.000082
6 N 2.047314 1.133683 0.234300 -0.000139 -0.000011 0.000153
7 N 1.819391 -1.470889 0.426786 -0.000042 0.000068 0.000050
8 H -0.509192 -5.356638 0.496048 -0.000097 0.000069 -0.000023
9 H -3.774615 0.494044 -0.448341 0.000539 -0.000166 0.000183
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 9 xyz: 3(-) wall time: 4988.2 date: Mon Oct 24 12:45:15 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 4989.5
Time prior to 1st pass: 4989.5
Total DFT energy = -392.709155401917
One electron energy = -1134.680598647828
Coulomb energy = 489.006419313186
Exchange-Corr. energy = -49.824431895119
Nuclear repulsion energy = 302.789455827843
Numeric. integr. density = 51.999986672453
Total iterative time = 20.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000085 -0.000007 -0.000013
2 O -1.754588 -4.056667 0.219019 0.000016 -0.000045 0.000047
3 N -1.901417 0.327486 -0.200731 0.000646 -0.000148 0.000090
4 C -0.189428 2.352490 -0.185476 0.000212 -0.000034 0.000134
5 O -0.631922 4.570818 -0.468806 -0.000013 0.000122 -0.000044
6 N 2.047314 1.133683 0.234300 -0.000150 -0.000033 0.000117
7 N 1.819391 -1.470889 0.426786 -0.000035 0.000052 -0.000071
8 H -0.509192 -5.356638 0.496048 -0.000098 0.000070 -0.000017
9 H -3.774615 0.494044 -0.468341 -0.000729 0.000017 -0.000161
10 H 3.753745 1.955928 0.279993 0.000000 0.000000 0.000000
atom: 10 xyz: 1(+) wall time: 5032.1 date: Mon Oct 24 12:45:59 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5033.4
Time prior to 1st pass: 5033.4
Total DFT energy = -392.709134605206
One electron energy = -1134.635474545830
Coulomb energy = 488.985431504127
Exchange-Corr. energy = -49.822764418787
Nuclear repulsion energy = 302.763672855284
Numeric. integr. density = 51.999987001948
Total iterative time = 20.5s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000005 -0.000007 -0.000116
2 O -1.754588 -4.056667 0.219019 0.000051 -0.000013 0.000036
3 N -1.901417 0.327486 -0.200731 -0.000015 -0.000029 -0.000006
4 C -0.189428 2.352490 -0.185476 0.000075 -0.000185 0.000095
5 O -0.631922 4.570818 -0.468806 0.000018 0.000109 -0.000057
6 N 2.047314 1.133683 0.234300 -0.004126 -0.001539 -0.000037
7 N 1.819391 -1.470889 0.426786 0.000066 0.000061 0.000007
8 H -0.509192 -5.356638 0.496048 -0.000095 0.000066 -0.000019
9 H -3.774615 0.494044 -0.458341 -0.000080 -0.000085 0.000016
10 H 3.763745 1.955928 0.279993 0.004102 0.001622 0.000081
atom: 10 xyz: 1(-) wall time: 5076.3 date: Mon Oct 24 12:46:43 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5077.5
Time prior to 1st pass: 5077.5
Total DFT energy = -392.709135502424
One electron energy = -1134.741261104728
Coulomb energy = 489.034361646090
Exchange-Corr. energy = -49.826685393190
Nuclear repulsion energy = 302.824449349403
Numeric. integr. density = 51.999986249505
Total iterative time = 20.0s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000098 -0.000025 -0.000103
2 O -1.754588 -4.056667 0.219019 -0.000008 -0.000083 0.000039
3 N -1.901417 0.327486 -0.200731 0.000060 -0.000035 0.000013
4 C -0.189428 2.352490 -0.185476 0.000362 0.000040 0.000067
5 O -0.631922 4.570818 -0.468806 -0.000043 0.000150 -0.000069
6 N 2.047314 1.133683 0.234300 0.003941 0.001562 0.000311
7 N 1.819391 -1.470889 0.426786 -0.000145 0.000061 -0.000029
8 H -0.509192 -5.356638 0.496048 -0.000100 0.000073 -0.000021
9 H -3.774615 0.494044 -0.458341 -0.000090 -0.000066 0.000016
10 H 3.743745 1.955928 0.279993 -0.004075 -0.001675 -0.000225
atom: 10 xyz: 2(+) wall time: 5119.9 date: Mon Oct 24 12:47:26 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5121.1
Time prior to 1st pass: 5121.1
Total DFT energy = -392.709148900622
One electron energy = -1134.664868879658
Coulomb energy = 488.998757940338
Exchange-Corr. energy = -49.823703936470
Nuclear repulsion energy = 302.780665975167
Numeric. integr. density = 51.999986823878
Total iterative time = 20.6s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000063 -0.000115 -0.000097
2 O -1.754588 -4.056667 0.219019 0.000003 -0.000045 0.000036
3 N -1.901417 0.327486 -0.200731 0.000082 -0.000036 0.000017
4 C -0.189428 2.352490 -0.185476 0.000292 0.000153 0.000047
5 O -0.631922 4.570818 -0.468806 -0.000033 0.000080 -0.000061
6 N 2.047314 1.133683 0.234300 -0.001593 -0.001405 0.000175
7 N 1.819391 -1.470889 0.426786 -0.000340 -0.000036 -0.000035
8 H -0.509192 -5.356638 0.496048 -0.000098 0.000073 -0.000020
9 H -3.774615 0.494044 -0.458341 -0.000080 -0.000063 0.000017
10 H 3.753745 1.965928 0.279993 0.001705 0.001394 -0.000079
atom: 10 xyz: 2(-) wall time: 5163.7 date: Mon Oct 24 12:48:10 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5164.9
Time prior to 1st pass: 5165.0
Total DFT energy = -392.709149019296
One electron energy = -1134.711527886953
Coulomb energy = 489.020867026803
Exchange-Corr. energy = -49.825724591870
Nuclear repulsion energy = 302.807236432724
Numeric. integr. density = 51.999986434776
Total iterative time = 21.1s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000039 0.000084 -0.000122
2 O -1.754588 -4.056667 0.219019 0.000041 -0.000050 0.000040
3 N -1.901417 0.327486 -0.200731 -0.000038 -0.000028 -0.000011
4 C -0.189428 2.352490 -0.185476 0.000143 -0.000298 0.000115
5 O -0.631922 4.570818 -0.468806 0.000007 0.000177 -0.000065
6 N 2.047314 1.133683 0.234300 0.001320 0.001353 0.000093
7 N 1.819391 -1.470889 0.426786 0.000266 0.000160 0.000014
8 H -0.509192 -5.356638 0.496048 -0.000097 0.000065 -0.000019
9 H -3.774615 0.494044 -0.458341 -0.000089 -0.000088 0.000015
10 H 3.753745 1.945928 0.279993 -0.001592 -0.001375 -0.000059
atom: 10 xyz: 3(+) wall time: 5208.3 date: Mon Oct 24 12:48:55 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5209.5
Time prior to 1st pass: 5209.6
Total DFT energy = -392.709156459959
One electron energy = -1134.686285376534
Coulomb energy = 489.009306913486
Exchange-Corr. energy = -49.824682069666
Nuclear repulsion energy = 302.792504072756
Numeric. integr. density = 51.999986633138
Total iterative time = 20.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000036 -0.000016 -0.000114
2 O -1.754588 -4.056667 0.219019 0.000027 -0.000035 0.000062
3 N -1.901417 0.327486 -0.200731 0.000003 -0.000027 0.000041
4 C -0.189428 2.352490 -0.185476 0.000161 -0.000095 0.000002
5 O -0.631922 4.570818 -0.468806 0.000000 0.000116 -0.000079
6 N 2.047314 1.133683 0.234300 -0.000290 0.000023 0.000185
7 N 1.819391 -1.470889 0.426786 0.000006 0.000038 -0.000108
8 H -0.509192 -5.356638 0.496048 -0.000097 0.000070 -0.000022
9 H -3.774615 0.494044 -0.458341 -0.000085 -0.000077 0.000029
10 H 3.753745 1.955928 0.289993 0.000237 0.000003 0.000004
atom: 10 xyz: 3(-) wall time: 5252.0 date: Mon Oct 24 12:49:39 2022
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Caching 1-el integrals
Time after variat. SCF: 5253.3
Time prior to 1st pass: 5253.3
Total DFT energy = -392.709155089348
One electron energy = -1134.689994052716
Coulomb energy = 489.010277461086
Exchange-Corr. energy = -49.824741242946
Nuclear repulsion energy = 302.795302745228
Numeric. integr. density = 51.999986630520
Total iterative time = 20.8s
DFT ENERGY GRADIENTS
atom coordinates gradient
x y z x y z
1 C -0.561919 -1.839513 0.162991 0.000065 -0.000016 -0.000106
2 O -1.754588 -4.056667 0.219019 0.000016 -0.000061 0.000013
3 N -1.901417 0.327486 -0.200731 0.000042 -0.000038 -0.000034
4 C -0.189428 2.352490 -0.185476 0.000277 -0.000050 0.000159
5 O -0.631922 4.570818 -0.468806 -0.000026 0.000142 -0.000046
6 N 2.047314 1.133683 0.234300 -0.000025 -0.000078 0.000081
7 N 1.819391 -1.470889 0.426786 -0.000082 0.000086 0.000087
8 H -0.509192 -5.356638 0.496048 -0.000098 0.000069 -0.000017
9 H -3.774615 0.494044 -0.458341 -0.000085 -0.000074 0.000003
10 H 3.753745 1.955928 0.269993 -0.000083 0.000020 -0.000140
finite difference hessian delta = 1.00000000000000002E-002
1 2 3 4 5 6 7 8
1 0.8835 0.1090 0.0832 -0.1886 -0.1279 -0.0091 -0.2120 0.0753
2 0.1090 0.8784 -0.0513 -0.0835 -0.3224 0.0126 0.0924 -0.2562
3 0.0832 -0.0513 0.1839 -0.0103 0.0098 -0.0454 -0.0280 0.0276
4 -0.1886 -0.0835 -0.0103 0.4675 -0.0817 0.0624 0.0280 0.0229
5 -0.1279 -0.3224 0.0098 -0.0817 0.6559 -0.0674 -0.0130 -0.0508
6 -0.0091 0.0126 -0.0454 0.0624 -0.0674 0.0475 0.0042 0.0077
7 -0.2120 0.0924 -0.0280 0.0280 -0.0130 0.0042 0.9711 -0.0690
8 0.0753 -0.2562 0.0276 0.0229 -0.0508 0.0077 -0.0690 0.6229
9 -0.0276 0.0294 -0.0618 0.0021 0.0051 0.0032 0.1232 -0.0626
10 0.0904 -0.0349 0.0135 -0.0230 -0.0048 -0.0022 -0.1993 -0.0290
11 0.0083 -0.0781 0.0092 0.0019 0.0068 -0.0003 -0.0271 -0.1612
12 0.0113 0.0046 0.0077 -0.0035 -0.0017 0.0003 -0.0144 0.0081
13 -0.0259 0.0029 -0.0037 0.0063 0.0017 0.0006 0.0327 -0.0390
14 0.0047 0.0057 0.0002 -0.0017 -0.0082 0.0005 -0.0259 -0.0715
15 -0.0055 -0.0012 0.0019 0.0010 0.0012 0.0001 0.0045 0.0034
16 -0.0741 -0.0522 -0.0062 -0.0003 -0.0012 -0.0014 -0.0856 -0.0463
17 -0.0338 -0.0584 0.0013 -0.0084 -0.0137 0.0014 0.0017 0.0108
18 -0.0056 0.0017 0.0095 -0.0007 0.0012 0.0098 -0.0117 -0.0084
19 -0.5047 -0.0201 -0.0508 -0.0213 -0.0254 -0.0007 -0.0772 0.0541
20 -0.0923 -0.1205 -0.0078 -0.0481 0.0001 -0.0059 0.0125 -0.0123
21 -0.0511 -0.0009 -0.0849 0.0025 -0.0022 0.0013 -0.0130 0.0109
22 0.0243 -0.0162 0.0047 -0.2767 0.2530 -0.0573 -0.0031 -0.0026
23 0.0253 -0.0488 0.0076 0.2031 -0.2698 0.0499 -0.0043 -0.0031
24 0.0014 0.0034 -0.0006 -0.0528 0.0559 -0.0188 -0.0003 0.0001
25 -0.0101 0.0014 -0.0002 0.0014 -0.0002 0.0003 -0.4536 0.0322
26 0.0275 0.0111 0.0017 -0.0022 0.0010 -0.0005 0.0293 -0.0752
27 -0.0037 -0.0009 -0.0096 0.0006 -0.0002 -0.0009 -0.0612 0.0115
28 -0.0047 0.0009 -0.0006 0.0029 0.0035 -0.0002 -0.0037 0.0003
29 0.0012 -0.0100 0.0012 -0.0019 0.0003 -0.0002 0.0060 -0.0004
30 -0.0014 0.0000 -0.0004 0.0006 0.0013 0.0024 -0.0019 0.0005
9 10 11 12 13 14 15 16
1 -0.0276 0.0904 0.0083 0.0113 -0.0259 0.0047 -0.0055 -0.0741
2 0.0294 -0.0349 -0.0781 0.0046 0.0029 0.0057 -0.0012 -0.0522
3 -0.0618 0.0135 0.0092 0.0077 -0.0037 0.0002 0.0019 -0.0062
4 0.0021 -0.0230 0.0019 -0.0035 0.0063 -0.0017 0.0010 -0.0003
5 0.0051 -0.0048 0.0068 -0.0017 0.0017 -0.0082 0.0012 -0.0012
6 0.0032 -0.0022 -0.0003 0.0003 0.0006 0.0005 0.0001 -0.0014
7 0.1232 -0.1993 -0.0271 -0.0144 0.0327 -0.0259 0.0045 -0.0856
8 -0.0626 -0.0290 -0.1612 0.0081 -0.0390 -0.0715 0.0034 -0.0463
9 0.0774 -0.0142 0.0058 -0.0650 0.0059 0.0060 0.0172 -0.0077
10 -0.0142 0.5835 -0.1395 0.0626 -0.1365 0.1137 -0.0203 -0.2575
11 0.0058 -0.1395 1.0632 -0.1072 0.1208 -0.6703 0.0823 0.0319
12 -0.0650 0.0626 -0.1072 0.2231 -0.0197 0.0743 -0.0890 -0.0289
13 0.0059 -0.1365 0.1208 -0.0197 0.1135 -0.1423 0.0243 -0.0047
14 0.0060 0.1137 -0.6703 0.0743 -0.1423 0.7946 -0.0970 0.0573
15 0.0172 -0.0203 0.0823 -0.0890 0.0243 -0.0970 0.0535 -0.0090
16 -0.0077 -0.2575 0.0319 -0.0289 -0.0047 0.0573 -0.0090 0.9264
17 -0.0003 0.0643 -0.1749 0.0221 0.0556 -0.0252 0.0117 0.1414
18 0.0058 -0.0298 0.0158 -0.0613 -0.0090 0.0152 0.0131 0.0746
19 -0.0183 -0.0339 0.0177 -0.0058 0.0044 -0.0055 0.0004 -0.0911
20 0.0049 0.0392 -0.0349 0.0073 0.0016 -0.0151 0.0023 0.0226
21 0.0255 -0.0104 0.0076 -0.0039 0.0002 -0.0012 0.0061 -0.0059
22 -0.0004 0.0026 -0.0027 0.0005 -0.0009 0.0013 -0.0002 -0.0031
23 -0.0000 0.0017 0.0005 0.0002 -0.0008 -0.0000 -0.0001 0.0007
24 0.0021 0.0002 -0.0004 0.0014 -0.0001 0.0002 -0.0001 -0.0004
25 -0.0616 -0.0105 0.0001 -0.0007 0.0013 0.0025 0.0002 -0.0023
26 0.0110 -0.0204 0.0223 -0.0055 0.0049 -0.0030 0.0008 -0.0074
27 -0.0082 0.0004 -0.0038 -0.0054 0.0000 0.0006 -0.0019 0.0005
28 -0.0009 -0.0143 -0.0112 0.0014 0.0031 -0.0020 0.0006 -0.4034
29 0.0014 0.0075 0.0226 -0.0034 -0.0020 -0.0049 0.0002 -0.1456
30 0.0038 -0.0058 -0.0023 -0.0079 0.0013 -0.0013 -0.0016 -0.0132
17 18 19 20 21 22 23 24
1 -0.0338 -0.0056 -0.5047 -0.0923 -0.0511 0.0243 0.0253 0.0014
2 -0.0584 0.0017 -0.0201 -0.1205 -0.0009 -0.0162 -0.0488 0.0034
3 0.0013 0.0095 -0.0508 -0.0078 -0.0849 0.0047 0.0076 -0.0006
4 -0.0084 -0.0007 -0.0213 -0.0481 0.0025 -0.2767 0.2031 -0.0528
5 -0.0137 0.0012 -0.0254 0.0001 -0.0022 0.2530 -0.2698 0.0559
6 0.0014 0.0098 -0.0007 -0.0059 0.0013 -0.0573 0.0499 -0.0188
7 0.0017 -0.0117 -0.0772 0.0125 -0.0130 -0.0031 -0.0043 -0.0003
8 0.0108 -0.0084 0.0541 -0.0123 0.0109 -0.0026 -0.0031 0.0001
9 -0.0003 0.0058 -0.0183 0.0049 0.0255 -0.0004 -0.0000 0.0021
10 0.0643 -0.0298 -0.0339 0.0392 -0.0104 0.0026 0.0017 0.0002
11 -0.1749 0.0158 0.0177 -0.0349 0.0076 -0.0027 0.0005 -0.0004
12 0.0221 -0.0613 -0.0058 0.0073 -0.0039 0.0005 0.0002 0.0014
13 0.0556 -0.0090 0.0044 0.0016 0.0002 -0.0009 -0.0008 -0.0001
14 -0.0252 0.0152 -0.0055 -0.0151 -0.0012 0.0013 -0.0000 0.0002
15 0.0117 0.0131 0.0004 0.0023 0.0061 -0.0002 -0.0001 -0.0001
16 0.1414 0.0746 -0.0911 0.0226 -0.0059 -0.0031 0.0007 -0.0004
17 0.6628 -0.0522 -0.0669 -0.2616 0.0126 -0.0033 0.0038 -0.0012
18 -0.0522 0.0540 0.0012 0.0245 -0.0367 -0.0000 -0.0004 -0.0012
19 -0.0669 0.0012 0.7112 0.0682 0.0729 -0.0027 0.0042 -0.0010
20 -0.2616 0.0245 0.0682 0.4560 -0.0250 0.0017 0.0029 0.0000
21 0.0126 -0.0367 0.0729 -0.0250 0.0967 -0.0004 0.0002 -0.0006
22 -0.0033 -0.0000 -0.0027 0.0017 -0.0004 0.2606 -0.2311 0.0533
23 0.0038 -0.0004 0.0042 0.0029 0.0002 -0.2311 0.3144 -0.0577
24 -0.0012 -0.0012 -0.0010 0.0000 -0.0006 0.0533 -0.0577 0.0184
25 0.0019 -0.0006 0.0030 -0.0022 -0.0002 -0.0003 0.0002 -0.0000
26 -0.0058 -0.0001 0.0054 -0.0068 0.0019 -0.0001 -0.0002 -0.0000
27 0.0011 0.0018 -0.0003 0.0008 0.0060 0.0001 -0.0001 -0.0003
28 -0.1550 -0.0174 0.0105 -0.0000 0.0018 0.0003 -0.0003 0.0001
29 -0.1379 0.0041 -0.0303 -0.0098 -0.0024 -0.0001 0.0004 -0.0000
30 0.0050 0.0052 0.0044 -0.0024 -0.0098 0.0001 0.0000 -0.0003
25 26 27 28 29 30
1 -0.0101 0.0275 -0.0037 -0.0047 0.0012 -0.0014
2 0.0014 0.0111 -0.0009 0.0009 -0.0100 0.0000
3 -0.0002 0.0017 -0.0096 -0.0006 0.0012 -0.0004
4 0.0014 -0.0022 0.0006 0.0029 -0.0019 0.0006
5 -0.0002 0.0010 -0.0002 0.0035 0.0003 0.0013
6 0.0003 -0.0005 -0.0009 -0.0002 -0.0002 0.0024
7 -0.4536 0.0293 -0.0612 -0.0037 0.0060 -0.0019
8 0.0322 -0.0752 0.0115 0.0003 -0.0004 0.0005
9 -0.0616 0.0110 -0.0082 -0.0009 0.0014 0.0038
10 -0.0105 -0.0204 0.0004 -0.0143 0.0075 -0.0058
11 0.0001 0.0223 -0.0038 -0.0112 0.0226 -0.0023
12 -0.0007 -0.0055 -0.0054 0.0014 -0.0034 -0.0079
13 0.0013 0.0049 0.0000 0.0031 -0.0020 0.0013
14 0.0025 -0.0030 0.0006 -0.0020 -0.0049 -0.0013
15 0.0002 0.0008 -0.0019 0.0006 0.0002 -0.0016
16 -0.0023 -0.0074 0.0005 -0.4034 -0.1456 -0.0132
17 0.0019 -0.0058 0.0011 -0.1550 -0.1379 0.0050
18 -0.0006 -0.0001 0.0018 -0.0174 0.0041 0.0052
19 0.0030 0.0054 -0.0003 0.0105 -0.0303 0.0044
20 -0.0022 -0.0068 0.0008 -0.0000 -0.0098 -0.0024
21 -0.0002 0.0019 0.0060 0.0018 -0.0024 -0.0098
22 -0.0003 -0.0001 0.0001 0.0003 -0.0001 0.0001
23 0.0002 -0.0002 -0.0001 -0.0003 0.0004 0.0000
24 -0.0000 -0.0000 -0.0003 0.0001 -0.0000 -0.0003
25 0.4704 -0.0361 0.0632 0.0005 0.0005 0.0000
26 -0.0361 0.0552 -0.0091 -0.0009 0.0013 -0.0002
27 0.0632 -0.0091 0.0172 -0.0000 0.0001 0.0013
28 0.0005 -0.0009 -0.0000 0.4089 0.1649 0.0157
29 0.0005 0.0013 0.0001 0.1649 0.1384 -0.0009
30 0.0000 -0.0002 0.0013 0.0157 -0.0009 0.0072
finite difference derivative dipole; delta = 1.00000000000000002E-002
X vector of derivative dipole (au) [debye/angstrom]
d_dipole_x/ = 1.1279 [ 5.4173]
d_dipole_x/ = 0.1344 [ 0.6454]
d_dipole_x/ = 0.0304 [ 0.1461]
d_dipole_x/ = -0.4179 [ -2.0075]
d_dipole_x/ = -0.4125 [ -1.9812]
d_dipole_x/ = 0.0606 [ 0.2909]
d_dipole_x/ = -0.5519 [ -2.6510]
d_dipole_x/ = 0.0443 [ 0.2130]
d_dipole_x/ = -0.0069 [ -0.0333]
d_dipole_x/ = 0.9101 [ 4.3713]
d_dipole_x/ = -0.2641 [ -1.2687]
d_dipole_x/ = 0.0839 [ 0.4032]
d_dipole_x/ = -0.4994 [ -2.3986]
d_dipole_x/ = 0.2630 [ 1.2634]
d_dipole_x/ = -0.0186 [ -0.0895]
d_dipole_x/ = -0.5763 [ -2.7679]
d_dipole_x/ = -0.0889 [ -0.4268]
d_dipole_x/ = -0.0768 [ -0.3689]
d_dipole_x/ = -0.7340 [ -3.5256]
d_dipole_x/ = 0.2310 [ 1.1094]
d_dipole_x/ = -0.0291 [ -0.1396]
d_dipole_x/ = 0.1824 [ 0.8762]
d_dipole_x/ = 0.0468 [ 0.2247]
d_dipole_x/ = -0.0322 [ -0.1547]
d_dipole_x/ = 0.3645 [ 1.7508]
d_dipole_x/ = -0.0086 [ -0.0411]
d_dipole_x/ = 0.0109 [ 0.0525]
d_dipole_x/ = 0.3510 [ 1.6858]
d_dipole_x/ = 0.0664 [ 0.3189]
d_dipole_x/ = 0.0299 [ 0.1435]
Y vector of derivative dipole (au) [debye/angstrom]
d_dipole_y/ = 0.2879 [ 1.3827]
d_dipole_y/ = 1.6659 [ 8.0015]
d_dipole_y/ = -0.0904 [ -0.4341]
d_dipole_y/ = -0.3870 [ -1.8589]
d_dipole_y/ = -1.2647 [ -6.0746]
d_dipole_y/ = 0.0407 [ 0.1957]
d_dipole_y/ = -0.2674 [ -1.2843]
d_dipole_y/ = -1.0501 [ -5.0440]
d_dipole_y/ = 0.0466 [ 0.2238]
d_dipole_y/ = -0.2633 [ -1.2647]
d_dipole_y/ = 2.4637 [ 11.8334]
d_dipole_y/ = -0.2211 [ -1.0622]
d_dipole_y/ = 0.2287 [ 1.0986]
d_dipole_y/ = -1.8054 [ -8.6717]
d_dipole_y/ = 0.1292 [ 0.6208]
d_dipole_y/ = 0.5281 [ 2.5367]
d_dipole_y/ = -0.4211 [ -2.0227]
d_dipole_y/ = 0.0987 [ 0.4742]
d_dipole_y/ = -0.1892 [ -0.9087]
d_dipole_y/ = -0.2781 [ -1.3356]
d_dipole_y/ = -0.0467 [ -0.2242]
d_dipole_y/ = 0.0224 [ 0.1074]
d_dipole_y/ = 0.4342 [ 2.0853]
d_dipole_y/ = -0.0067 [ -0.0321]
d_dipole_y/ = 0.0048 [ 0.0231]
d_dipole_y/ = 0.1696 [ 0.8148]
d_dipole_y/ = 0.0163 [ 0.0781]
d_dipole_y/ = 0.0200 [ 0.0962]
d_dipole_y/ = 0.1423 [ 0.6834]
d_dipole_y/ = 0.0155 [ 0.0742]
Z vector of derivative dipole (au) [debye/angstrom]
d_dipole_z/ = 0.0738 [ 0.3545]
d_dipole_z/ = -0.1114 [ -0.5351]
d_dipole_z/ = 0.2949 [ 1.4164]
d_dipole_z/ = 0.0306 [ 0.1469]
d_dipole_z/ = 0.0317 [ 0.1522]
d_dipole_z/ = -0.3617 [ -1.7371]
d_dipole_z/ = -0.0018 [ -0.0085]
d_dipole_z/ = 0.0773 [ 0.3712]
d_dipole_z/ = -0.3002 [ -1.4420]
d_dipole_z/ = 0.1040 [ 0.4994]
d_dipole_z/ = -0.2518 [ -1.2093]
d_dipole_z/ = 0.3691 [ 1.7727]
d_dipole_z/ = -0.0320 [ -0.1539]
d_dipole_z/ = 0.1752 [ 0.8416]
d_dipole_z/ = -0.4386 [ -2.1068]
d_dipole_z/ = -0.0991 [ -0.4761]
d_dipole_z/ = -0.0039 [ -0.0186]
d_dipole_z/ = -0.3240 [ -1.5564]
d_dipole_z/ = -0.0369 [ -0.1774]
d_dipole_z/ = 0.0383 [ 0.1840]
d_dipole_z/ = -0.2455 [ -1.1791]
d_dipole_z/ = -0.0233 [ -0.1121]
d_dipole_z/ = -0.0018 [ -0.0087]
d_dipole_z/ = 0.3443 [ 1.6537]
d_dipole_z/ = 0.0028 [ 0.0136]
d_dipole_z/ = 0.0147 [ 0.0704]
d_dipole_z/ = 0.3351 [ 1.6096]
d_dipole_z/ = 0.0044 [ 0.0211]
d_dipole_z/ = 0.0272 [ 0.1305]
d_dipole_z/ = 0.3296 [ 1.5832]
triangle hessian written to /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-169853.hess
derivative dipole written to /home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-169853.fd_ddipole
Deleting state for dft with suffix hess
/home/bylaska/Projects/Work/RUNARROWS/dft-m06-2x-169853.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
--------------------------------------------------------------------------
C 1 -5.6191940D-01 -1.8395129D+00 1.6299096D-01 1.2000000D+01
O 2 -1.7545877D+00 -4.0566667D+00 2.1901867D-01 1.5994910D+01
N 3 -1.9014167D+00 3.2748569D-01 -2.0073097D-01 1.4003070D+01
C 4 -1.8942789D-01 2.3524899D+00 -1.8547603D-01 1.2000000D+01
O 5 -6.3192227D-01 4.5708176D+00 -4.6880589D-01 1.5994910D+01
N 6 2.0473137D+00 1.1336834D+00 2.3429950D-01 1.4003070D+01
N 7 1.8193910D+00 -1.4708886D+00 4.2678582D-01 1.4003070D+01
H 8 -5.0919240D-01 -5.3566375D+00 4.9604801D-01 1.0078250D+00
H 9 -3.7746153D+00 4.9404409D-01 -4.5834054D-01 1.0078250D+00
H 10 3.7537449D+00 1.9559280D+00 2.7999337D-01 1.0078250D+00
--------------------------------------------------------------------------
----------------------------------------------------
MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu)
----------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 7.36273D+01
2 9.08122D+00 7.31963D+01
3 6.93480D+00 -4.27785D+00 1.53282D+01
4 -1.36118D+01 -6.02580D+00 -7.44871D-01 2.92288D+01
5 -9.23408D+00 -2.32689D+01 7.05777D-01 -5.11041D+00 4.10085D+01
6 -6.59729D-01 9.08985D-01 -3.27649D+00 3.90072D+00 -4.21110D+00 2.96853D+00
7 -1.63576D+01 7.13137D+00 -2.16044D+00 1.87058D+00 -8.66141D-01 2.81869D-01 6.93516D+01
8 5.80887D+00 -1.97629D+01 2.12612D+00 1.53145D+00 -3.39536D+00 5.12588D-01 -4.92648D+00 4.44862D+01
9 -2.13163D+00 2.26463D+00 -4.76479D+00 1.38031D-01 3.39104D-01 2.16439D-01 8.80163D+00 -4.47259D+00 5.52463D+00
10 7.53081D+00 -2.91240D+00 1.12628D+00 -1.66190D+00 -3.43668D-01 -1.59701D-01 -1.53713D+01 -2.24014D+00 -1.09873D+00 4.86286D+01
11 6.88760D-01 -6.50998D+00 7.70088D-01 1.36639D-01 4.92336D-01 -2.31779D-02 -2.09201D+00 -1.24368D+01 4.44351D-01 -1.16285D+01
12 9.44072D-01 3.81368D-01 6.38776D-01 -2.51223D-01 -1.21543D-01 2.34130D-02 -1.11268D+00 6.23505D-01 -5.01641D+00 5.21926D+00
13 -1.86983D+00 2.07501D-01 -2.69833D-01 3.96984D-01 1.04454D-01 3.70378D-02 2.18607D+00 -2.60407D+00 3.91010D-01 -9.85414D+00
14 3.42331D-01 4.11694D-01 1.37011D-02 -1.06906D-01 -5.11579D-01 3.34364D-02 -1.73324D+00 -4.78052D+00 4.00205D-01 8.20574D+00
15 -3.97874D-01 -8.61000D-02 1.37415D-01 6.14745D-02 7.60931D-02 6.22278D-03 3.01518D-01 2.24077D-01 1.14664D+00 -1.46497D+00
16 -5.71348D+00 -4.02564D+00 -4.75156D-01 -1.89681D-02 -7.94513D-02 -9.37613D-02 -6.11400D+00 -3.30893D+00 -5.51457D-01 -1.98658D+01
17 -2.60487D+00 -4.50757D+00 1.02748D-01 -5.59259D-01 -9.12542D-01 9.63157D-02 1.19996D-01 7.68442D-01 -2.48357D-02 4.96383D+00
18 -4.32204D-01 1.27774D-01 7.30642D-01 -4.72809D-02 7.83301D-02 6.56607D-01 -8.38053D-01 -6.00477D-01 4.11379D-01 -2.29622D+00
19 -3.89332D+01 -1.54916D+00 -3.91752D+00 -1.42199D+00 -1.69773D+00 -4.91166D-02 -5.50977D+00 3.86339D+00 -1.30470D+00 -2.61506D+00
20 -7.11712D+00 -9.29286D+00 -5.98300D-01 -3.21196D+00 8.17872D-03 -3.95057D-01 8.89864D-01 -8.79120D-01 3.51782D-01 3.02721D+00
21 -3.94021D+00 -6.86065D-02 -6.55021D+00 1.67308D-01 -1.48213D-01 8.41984D-02 -9.28335D-01 7.75273D-01 1.81828D+00 -8.04633D-01
22 6.99908D+00 -4.66917D+00 1.34410D+00 -6.89137D+01 6.30147D+01 -1.42768D+01 -8.12279D-01 -6.82388D-01 -1.10152D-01 7.39259D-01
23 7.27494D+00 -1.40374D+01 2.18954D+00 5.05956D+01 -6.71930D+01 1.24300D+01 -1.13872D+00 -8.23220D-01 -4.60412D-03 4.90624D-01
24 4.16713D-01 9.68066D-01 -1.76191D-01 -1.31627D+01 1.39165D+01 -4.68848D+00 -8.94914D-02 3.67621D-02 5.63436D-01 6.04990D-02
25 -2.89620D+00 4.04172D-01 -7.07447D-02 3.50096D-01 -5.65017D-02 8.35867D-02 -1.20741D+02 8.55928D+00 -1.63963D+01 -3.02542D+00
26 7.89679D+00 3.20341D+00 4.90903D-01 -5.42688D-01 2.54870D-01 -1.15347D-01 7.80545D+00 -2.00298D+01 2.91888D+00 -5.86863D+00
27 -1.05206D+00 -2.65253D-01 -2.77160D+00 1.50773D-01 -5.93963D-02 -2.30422D-01 -1.62833D+01 3.05546D+00 -2.17622D+00 1.03238D-01
28 -1.34273D+00 2.61390D-01 -1.78734D-01 7.28788D-01 8.76954D-01 -3.75506D-02 -9.90973D-01 8.09738D-02 -2.51358D-01 -4.12634D+00
29 3.44773D-01 -2.86626D+00 3.49890D-01 -4.74547D-01 6.34199D-02 -4.88370D-02 1.58697D+00 -1.06868D-01 3.73851D-01 2.14874D+00
30 -4.12187D-01 1.03198D-02 -1.14139D-01 1.37955D-01 3.17436D-01 6.04417D-01 -5.17104D-01 1.38411D-01 9.99883D-01 -1.66109D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 8.86037D+01
12 -8.93288D+00 1.85952D+01
13 8.72124D+00 -1.42498D+00 7.09446D+00
14 -4.83838D+01 5.36358D+00 -8.89643D+00 4.96790D+01
15 5.94091D+00 -6.42503D+00 1.52085D+00 -6.06487D+00 3.34471D+00
16 2.45862D+00 -2.22904D+00 -3.12488D-01 3.83023D+00 -6.00748D-01 6.61570D+01
17 -1.34914D+01 1.70123D+00 3.71666D+00 -1.68643D+00 7.83897D-01 1.00963D+01 4.73320D+01
18 1.21671D+00 -4.72544D+00 -5.98129D-01 1.01459D+00 8.77237D-01 5.32651D+00 -3.72472D+00 3.85868D+00
19 1.36597D+00 -4.49260D-01 2.96418D-01 -3.67347D-01 2.48824D-02 -6.50510D+00 -4.77720D+00 8.24801D-02 5.07914D+01
20 -2.69606D+00 5.59904D-01 1.05752D-01 -1.00716D+00 1.51201D-01 1.61416D+00 -1.86823D+01 1.75196D+00 4.87298D+00 3.25664D+01
21 5.82994D-01 -3.00636D-01 1.37274D-02 -7.79662D-02 4.09762D-01 -4.20505D-01 9.02492D-01 -2.62006D+00 5.20596D+00 -1.78818D+00
22 -7.70778D-01 1.36209D-01 -2.23108D-01 3.31044D-01 -5.89424D-02 -8.11994D-01 -8.85755D-01 -1.15657D-02 -7.11698D-01 4.59668D-01
23 1.48202D-01 7.00011D-02 -1.97546D-01 -3.39376D-03 -2.76406D-02 1.84544D-01 1.02362D+00 -1.06600D-01 1.10904D+00 7.71075D-01
24 -1.23588D-01 4.03664D-01 -1.58021D-02 3.93813D-02 -1.46709D-02 -9.46308D-02 -3.19745D-01 -3.31643D-01 -2.74485D-01 5.34541D-03
25 2.69712D-02 -1.93536D-01 3.20222D-01 6.25958D-01 4.30439D-02 -6.14533D-01 5.08990D-01 -1.49787D-01 8.02687D-01 -5.76634D-01
26 6.41888D+00 -1.58288D+00 1.20920D+00 -7.58351D-01 1.91056D-01 -1.97171D+00 -1.53270D+00 -1.96657D-02 1.44843D+00 -1.79703D+00
27 -1.08555D+00 -1.54131D+00 2.89640D-03 1.49941D-01 -4.71216D-01 1.41874D-01 2.98727D-01 4.79828D-01 -9.24233D-02 2.16843D-01
28 -3.23482D+00 3.93673D-01 7.61026D-01 -5.05974D-01 1.41178D-01 -1.07375D+02 -4.12654D+01 -4.63294D+00 2.80441D+00 -6.39074D-03
29 6.48554D+00 -9.70614D-01 -5.06835D-01 -1.20903D+00 4.49381D-02 -3.87650D+01 -3.67098D+01 1.10038D+00 -8.06459D+00 -2.60165D+00
30 -6.49062D-01 -2.26346D+00 3.26436D-01 -3.16597D-01 -4.09907D-01 -3.52472D+00 1.34041D+00 1.39013D+00 1.17891D+00 -6.29484D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 6.90825D+00
22 -1.06145D-01 2.58559D+02
23 5.53445D-02 -2.29281D+02 3.11913D+02
24 -1.65781D-01 5.29202D+01 -5.72722D+01 1.82978D+01
25 -5.91325D-02 -2.64175D-01 2.18108D-01 -1.60049D-02 4.66784D+02
26 4.92785D-01 -5.60970D-02 -1.51404D-01 -2.11630D-02 -3.58221D+01 5.47766D+01
27 1.60216D+00 5.36092D-02 -5.05034D-02 -2.87469D-01 6.27084D+01 -9.01879D+00 1.70324D+01
28 4.77036D-01 2.50952D-01 -3.37441D-01 8.02973D-02 4.92785D-01 -9.17791D-01 -1.66697D-03 4.05676D+02
29 -6.45181D-01 -9.19496D-02 3.85303D-01 -4.84072D-02 4.53292D-01 1.25950D+00 1.15202D-01 1.63582D+02 1.37362D+02
30 -2.59958D+00 6.23600D-02 2.94251D-02 -2.50807D-01 3.39392D-02 -1.54232D-01 1.30233D+00 1.55372D+01 -9.20020D-01 7.15895D+00
-------------------------------------------------
NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES
-------------------------------------------------
(Frequencies expressed in cm-1)
1 2 3 4 5 6
Frequency -100.10 -72.15 5.21 21.15 57.41 77.77
1 -0.11913 0.00809 -0.01238 -0.00469 -0.00670 -0.00307
2 0.00766 0.04236 0.06355 -0.03941 -0.05098 -0.00199
3 -0.01300 -0.01070 0.09176 0.05773 0.05174 -0.00155
4 -0.14389 0.05280 -0.03606 0.02728 -0.00717 -0.01873
5 0.02148 0.01974 0.07637 -0.05692 -0.04921 0.00766
6 -0.02840 0.01795 0.13162 0.04389 0.12378 0.06032
7 -0.08498 -0.03923 0.00736 -0.03673 -0.00783 -0.00763
8 0.02857 0.01249 0.07074 -0.05536 -0.06079 0.01066
9 -0.00336 -0.01249 0.06115 0.08066 -0.00306 0.08998
10 -0.05202 -0.08156 0.02822 -0.06545 -0.00770 0.00706
11 0.00126 0.05054 0.05391 -0.03105 -0.06002 -0.00080
12 -0.00504 -0.04581 0.02599 0.08935 -0.07117 0.01715
13 -0.02253 -0.13070 0.04832 -0.09886 -0.00767 0.00531
14 0.00657 0.03716 0.05413 -0.03530 -0.06804 0.00772
15 -0.01377 -0.06411 -0.00521 0.10734 -0.13014 0.08625
16 -0.07109 -0.05163 0.01688 -0.04670 -0.00489 0.02597
17 -0.03109 0.09757 0.03777 -0.00249 -0.05041 -0.02438
18 0.00390 -0.05750 0.03582 0.07267 -0.05118 -0.15272
19 -0.11216 0.00355 -0.00853 -0.00898 -0.00472 0.01566
20 -0.02821 0.09329 0.04379 -0.00722 -0.04505 -0.02260
21 -0.01337 -0.03667 0.07869 0.05279 0.02621 -0.13893
22 -0.15775 0.08045 -0.04784 0.04601 -0.00473 -0.01487
23 0.00723 0.04557 0.06717 -0.04087 -0.04166 -0.00285
24 -0.03031 0.01591 0.14072 0.03557 0.14831 -0.00696
25 -0.08043 -0.04416 0.00796 -0.03939 -0.00944 -0.02127
26 0.05864 -0.02888 0.08523 -0.08003 -0.06811 0.02651
27 -0.01643 -0.00410 0.06617 0.08323 0.00425 0.19960
28 -0.05590 -0.06716 0.02422 -0.05797 -0.00462 0.02803
29 -0.06067 0.13109 0.02288 0.02091 -0.04941 -0.02829
30 -0.02575 -0.07922 0.02972 0.07037 -0.07722 -0.16160
7 8 9 10 11 12
Frequency 154.79 267.03 373.70 420.63 436.20 481.52
1 -0.00648 -0.00786 -0.06473 -0.01059 -0.00818 0.00679
2 0.00038 0.00607 0.00196 0.00653 0.00454 -0.00502
3 -0.00793 0.06909 -0.01097 0.06162 0.06711 -0.02582
4 -0.01630 0.01317 0.11274 0.00444 0.01280 -0.00976
5 0.00648 -0.01138 -0.09369 -0.00290 -0.00986 0.00395
6 0.05561 -0.08505 0.02530 0.01256 -0.09623 0.03655
7 0.01245 -0.01420 -0.07548 0.00346 0.00397 0.00570
8 -0.01461 0.00988 0.02061 -0.00400 -0.00163 -0.00652
9 -0.15996 0.11362 -0.01194 -0.05942 -0.02082 -0.02876
10 -0.00288 0.00221 -0.02087 0.00177 0.00318 -0.00417
11 -0.00239 0.00074 0.01967 -0.00099 0.00187 0.00399
12 -0.02422 0.00131 -0.00152 -0.02941 -0.01576 0.04602
13 -0.01999 0.00846 0.12324 -0.00101 -0.00230 0.00792
14 0.01282 -0.00160 0.05085 0.00489 0.00235 -0.00632
15 0.10365 -0.04214 0.00951 0.02595 -0.00144 -0.05873
16 0.00007 0.00939 -0.05541 0.00374 0.00616 -0.01245
17 -0.01113 -0.01330 -0.00765 -0.00208 -0.00215 0.00459
18 -0.09922 -0.12038 -0.00232 -0.02351 -0.03383 0.05287
19 -0.01516 -0.00983 -0.07235 -0.01356 -0.00687 0.01326
20 0.00698 0.00976 0.01662 0.00575 0.00401 -0.00439
21 0.06094 0.08163 -0.01797 0.07161 0.05273 -0.08058
22 -0.02828 0.03255 0.26040 0.10534 -0.06160 0.01654
23 0.01259 -0.02367 0.05240 -0.06530 0.04679 -0.03009
24 0.13782 -0.22989 0.05973 -0.73340 0.50340 -0.24241
25 0.00102 0.01408 -0.07466 -0.04048 -0.08233 -0.07479
26 -0.00593 -0.01101 0.03971 0.02866 0.06141 0.04765
27 -0.07193 -0.10673 -0.00961 0.28217 0.64731 0.58939
28 -0.04231 -0.04067 -0.05660 0.03681 0.02103 -0.05823
29 0.04472 0.05240 -0.00619 -0.04787 -0.02418 0.06824
30 0.40848 0.48044 0.00891 -0.38753 -0.17569 0.55545
13 14 15 16 17 18
Frequency 554.06 671.53 713.24 776.19 799.22 1009.47
1 0.07357 0.00635 -0.02552 0.01416 -0.03514 -0.03447
2 -0.03432 -0.08865 0.01443 -0.01030 -0.01409 0.02138
3 0.01184 0.00068 0.20253 -0.10985 -0.00805 -0.00717
4 -0.05706 -0.06779 -0.00104 -0.00372 -0.05409 -0.00012
5 0.02963 -0.13471 -0.00951 -0.00106 -0.08016 0.02472
6 -0.01150 0.00613 -0.02827 0.01705 0.00124 -0.00192
7 -0.03192 0.07239 0.00678 -0.01210 -0.00126 -0.07673
8 -0.08912 -0.00587 -0.00390 0.00900 0.00370 -0.12283
9 0.00467 0.01003 -0.02534 0.08629 -0.00222 0.00211
10 -0.08845 0.01959 0.01673 0.02745 0.04437 0.05314
11 -0.02211 0.10607 -0.01139 -0.02287 -0.06088 0.04787
12 -0.00793 -0.00213 -0.11977 -0.21700 0.01932 0.00220
13 0.11669 -0.02605 -0.00342 -0.00666 0.02627 -0.00878
14 0.02223 0.12387 0.00471 0.00537 -0.09903 0.03174
15 0.01334 -0.01572 0.03623 0.05729 0.01100 -0.00417
16 -0.07854 0.00452 -0.00604 -0.00701 0.06370 0.11687
17 0.04922 0.02870 0.01203 0.00615 0.10092 0.01569
18 -0.01608 -0.00185 0.05865 0.04359 -0.00698 0.01340
19 0.06722 0.00694 0.01497 -0.00681 -0.03679 -0.05170
20 0.04412 -0.00931 -0.00411 0.00856 0.14613 0.02604
21 0.00909 0.00540 -0.11243 0.04306 -0.01334 -0.00928
22 -0.19715 -0.10570 -0.00702 0.00005 -0.05383 0.03717
23 -0.10087 -0.17416 -0.01156 -0.00527 -0.08087 0.06005
24 -0.01141 -0.00064 -0.01034 -0.01976 0.00273 -0.00112
25 -0.04983 0.07346 0.02215 -0.02457 0.01733 -0.11638
26 -0.27429 -0.01412 -0.01353 0.02050 0.19475 -0.50309
27 0.01492 -0.00108 -0.14349 0.18317 -0.01292 0.02974
28 -0.13563 0.04272 -0.01357 -0.00924 0.05218 0.21107
29 0.17088 -0.04683 0.02293 0.00669 0.13303 -0.17030
30 -0.06668 -0.00355 0.14525 0.11897 -0.01855 0.05301
19 20 21 22 23 24
Frequency 1062.48 1134.35 1242.87 1296.56 1323.50 1415.36
1 0.00984 0.07166 -0.01406 -0.00621 0.01485 -0.02176
2 0.01692 -0.02151 -0.06868 0.05501 0.01985 -0.00816
3 -0.00026 0.01219 0.00431 -0.00566 -0.00028 -0.00216
4 -0.01992 0.02096 0.08361 0.00560 0.03885 0.00817
5 -0.04633 -0.00286 0.06919 -0.03570 -0.01384 0.00997
6 0.00154 0.00265 0.00449 0.00374 0.00605 0.00003
7 -0.14995 -0.06977 -0.02982 -0.04600 0.05929 0.02009
8 0.05644 0.04283 -0.06247 0.05183 0.11394 -0.02467
9 -0.02423 -0.01349 0.00270 -0.01081 -0.00335 0.00522
10 -0.02329 -0.06579 0.07533 0.16279 -0.09222 -0.04464
11 0.00241 -0.00530 0.01275 0.03654 -0.01441 -0.03423
12 -0.00356 -0.00597 0.00769 0.01629 -0.00972 -0.00423
13 -0.00318 -0.00614 -0.00399 -0.02531 0.01468 -0.01279
14 0.00598 0.02095 0.01364 -0.03014 -0.03804 0.06466
15 -0.00107 -0.00349 -0.00163 0.00002 0.00564 -0.00827
16 0.09353 0.03647 -0.01682 -0.07948 0.04498 0.09852
17 0.05784 -0.11234 0.06316 -0.06931 0.04441 -0.11411
18 0.00600 0.01563 -0.00805 -0.00299 0.00045 0.02305
19 0.10479 0.02162 -0.06448 0.04902 -0.08496 -0.03673
20 -0.10541 0.10879 -0.05004 0.04045 -0.04990 0.04170
21 0.02319 -0.00912 -0.00330 0.00233 -0.00562 -0.00687
22 -0.02513 -0.27494 -0.42252 -0.19021 -0.26278 -0.03212
23 -0.05370 -0.27088 -0.39330 -0.21044 -0.28826 -0.02570
24 0.00110 -0.00733 -0.01698 -0.00182 -0.00537 -0.00114
25 -0.15325 -0.06069 0.00774 -0.08754 0.00312 0.02975
26 0.13121 0.16898 0.33127 -0.35375 -0.49606 0.05310
27 -0.02836 -0.02586 -0.03303 0.01859 0.04959 0.00123
28 0.02653 0.17915 -0.02825 -0.20660 0.04707 -0.25030
29 0.21530 -0.41714 0.08846 0.18872 0.04666 0.64651
30 0.00049 0.05949 -0.01231 -0.06424 0.01458 -0.08932
25 26 27 28 29 30
Frequency 1602.15 1742.27 1869.09 3682.42 3702.05 3844.67
1 -0.05417 -0.21370 0.02896 -0.00053 0.00037 0.00007
2 0.21866 -0.07742 0.01954 0.00157 0.00017 0.00240
3 -0.02698 -0.02041 0.00183 -0.00020 0.00006 -0.00021
4 0.00540 0.03636 -0.00551 0.00046 0.00086 -0.03933
5 -0.05486 0.03685 -0.00906 -0.00050 -0.00024 0.04400
6 0.00542 0.00162 0.00009 0.00010 0.00013 -0.00902
7 0.04615 0.03363 -0.00873 0.07104 -0.00365 0.00049
8 -0.09009 0.02314 0.02636 -0.00668 0.00082 -0.00050
9 0.01406 0.00233 -0.00368 0.00977 -0.00055 0.00011
10 -0.04350 -0.02917 0.06311 -0.00101 0.00095 0.00021
11 -0.01307 -0.03559 -0.22394 0.00043 0.00056 -0.00035
12 -0.00411 -0.00022 0.03145 -0.00016 0.00015 0.00007
13 0.00790 0.00240 -0.02715 0.00026 0.00006 -0.00003
14 0.01178 0.01517 0.12305 -0.00066 -0.00092 0.00010
15 -0.00034 -0.00116 -0.01694 0.00010 0.00010 -0.00001
16 -0.00424 0.00850 -0.01975 -0.00463 -0.06527 -0.00127
17 -0.00454 0.00564 0.03721 -0.00226 -0.03020 -0.00116
18 0.00039 0.00027 -0.00575 -0.00020 -0.00230 -0.00002
19 0.03316 0.12507 -0.01567 -0.00119 0.00080 -0.00071
20 -0.02148 0.03104 -0.00446 0.00035 0.00032 0.00013
21 0.00595 0.01388 -0.00238 -0.00016 0.00007 -0.00010
22 -0.19749 -0.07893 0.01161 -0.00652 -0.00913 0.64072
23 -0.22929 -0.07368 0.00912 0.00593 0.01063 -0.70946
24 -0.00144 -0.00560 0.00132 -0.00137 -0.00210 0.14641
25 0.07898 0.01653 -0.02498 -0.94479 0.05874 -0.00793
26 0.16879 -0.13673 -0.09879 0.08234 -0.00426 0.00113
27 -0.00220 0.01789 0.00736 -0.12992 0.00790 -0.00100
28 0.03341 0.05392 0.04774 0.05189 0.86599 0.01291
29 -0.08544 -0.09151 -0.10113 0.02551 0.40700 0.00519
30 0.01103 0.01663 0.00746 0.00102 0.02696 0.00035
----------------------------------------------------------------------------
Normal Eigenvalue || Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -100.103 || 0.159 -0.016 0.062
2 -72.149 || 0.102 0.049 0.041
3 5.214 || -0.032 0.023 0.104
4 21.154 || 0.087 -0.014 -0.052
5 57.410 || -0.016 0.025 0.181
6 77.771 || -0.022 0.003 0.061
7 154.789 || 0.055 -0.015 0.721
8 267.029 || 0.123 0.014 0.469
9 373.705 || -0.093 0.325 0.046
10 420.630 || -0.120 0.109 1.391
11 436.204 || -0.276 0.162 1.856
12 481.517 || -0.071 0.140 1.586
13 554.062 || -0.558 -0.745 -0.052
14 671.531 || 0.354 -0.151 0.002
15 713.240 || -0.076 -0.015 0.116
16 776.192 || 0.178 -0.094 -0.415
17 799.221 || 0.322 0.383 0.007
18 1009.471 || 0.239 0.817 -0.047
19 1062.480 || -0.456 0.676 -0.099
20 1134.346 || 0.042 -0.952 0.098
21 1242.866 || -0.299 -1.457 0.087
22 1296.559 || 0.363 0.074 0.011
23 1323.497 || -0.629 -0.975 0.030
24 1415.362 || -0.527 -0.125 -0.048
25 1602.152 || -0.569 1.801 -0.226
26 1742.271 || -1.929 -2.346 -0.010
27 1869.088 || 1.136 -3.964 0.544
28 3682.417 || -1.753 0.034 -0.229
29 3702.051 || 1.897 0.292 0.160
30 3844.675 || 0.387 -1.590 0.193
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -100.103 || 0.001275 0.029 1.243 0.156
2 -72.149 || 0.000625 0.014 0.610 0.077
3 5.214 || 0.000540 0.012 0.526 0.066
4 21.154 || 0.000450 0.010 0.439 0.055
5 57.410 || 0.001459 0.034 1.422 0.179
6 77.771 || 0.000184 0.004 0.180 0.023
7 154.789 || 0.022647 0.522 22.077 2.772
8 267.029 || 0.010216 0.236 9.959 1.251
9 373.705 || 0.005033 0.116 4.906 0.616
10 420.630 || 0.085055 1.962 82.916 10.412
11 436.204 || 0.153773 3.548 149.906 18.825
12 481.517 || 0.110099 2.540 107.330 13.478
13 554.062 || 0.037660 0.869 36.713 4.610
14 671.531 || 0.006412 0.148 6.251 0.785
15 713.240 || 0.000844 0.019 0.823 0.103
16 776.192 || 0.009229 0.213 8.997 1.130
17 799.221 || 0.010852 0.250 10.579 1.328
18 1009.471 || 0.031472 0.726 30.681 3.853
19 1062.480 || 0.029212 0.674 28.478 3.576
20 1134.346 || 0.039755 0.917 38.755 4.867
21 1242.866 || 0.096165 2.219 93.747 11.772
22 1296.559 || 0.005954 0.137 5.804 0.729
23 1323.497 || 0.058435 1.348 56.965 7.153
24 1415.362 || 0.012808 0.295 12.486 1.568
25 1602.152 || 0.156881 3.619 152.935 19.205
26 1742.271 || 0.399836 9.225 389.780 48.947
27 1869.088 || 0.749829 17.299 730.971 91.792
28 3682.417 || 0.135486 3.126 132.079 16.586
29 3702.051 || 0.160724 3.708 156.682 19.676
30 3844.675 || 0.117716 2.716 114.756 14.411
----------------------------------------------------------------------------
Vibrational analysis via the FX method
--- with translations and rotations projected out ---
--- via the Eckart algorithm ---
Projected Nuclear Hessian trans-rot subspace norm:1.1670D-32
(should be close to zero!)
--------------------------------------------------------
MASS-WEIGHTED PROJECTED HESSIAN (Hartree/Bohr/Bohr/Kamu)
--------------------------------------------------------
1 2 3 4 5 6 7 8 9 10
----- ----- ----- ----- -----
1 7.39753D+01
2 9.08750D+00 7.31926D+01
3 6.99094D+00 -4.24462D+00 1.53199D+01
4 -1.34321D+01 -6.07051D+00 -7.81997D-01 2.92865D+01
5 -9.23492D+00 -2.32545D+01 6.89957D-01 -5.12512D+00 4.10018D+01
6 -5.55433D-01 9.48232D-01 -3.28294D+00 3.91448D+00 -4.22587D+00 2.97078D+00
7 -1.61834D+01 7.12246D+00 -2.18490D+00 1.91103D+00 -9.17585D-01 2.89411D-01 6.93624D+01
8 5.82276D+00 -1.97696D+01 2.13720D+00 1.50628D+00 -3.40915D+00 5.12853D-01 -4.93924D+00 4.44696D+01
9 -2.07846D+00 2.27319D+00 -4.77972D+00 1.29416D-01 3.12718D-01 2.09913D-01 8.78186D+00 -4.47472D+00 5.50899D+00
10 7.64259D+00 -2.84799D+00 1.14203D+00 -1.73032D+00 -3.46710D-01 -1.60539D-01 -1.53891D+01 -2.16501D+00 -1.08856D+00 4.86642D+01
11 7.71055D-01 -6.49457D+00 7.75994D-01 2.52373D-01 4.83649D-01 7.05883D-02 -2.13054D+00 -1.24883D+01 4.12897D-01 -1.16952D+01
12 9.64227D-01 4.09077D-01 6.27824D-01 -2.88480D-01 -1.26761D-01 1.14012D-02 -1.14872D+00 6.57464D-01 -5.02407D+00 5.26925D+00
13 -1.69698D+00 2.45602D-01 -2.69920D-01 4.24810D-01 4.14569D-02 5.17413D-02 2.20257D+00 -2.58351D+00 3.83134D-01 -9.76909D+00
14 3.28435D-01 3.97293D-01 2.44361D-02 -1.56031D-01 -5.09372D-01 3.25609D-02 -1.75829D+00 -4.79186D+00 4.08097D-01 8.24690D+00
15 -3.44381D-01 -1.03949D-01 1.39470D-01 7.43891D-02 4.49717D-02 2.04050D-02 3.14176D-01 2.26138D-01 1.14434D+00 -1.36011D+00
16 -5.60342D+00 -4.01372D+00 -5.05329D-01 -4.40128D-02 -1.18814D-01 -8.40472D-02 -6.15808D+00 -3.30009D+00 -5.71176D-01 -1.99228D+01
17 -2.54996D+00 -4.54192D+00 8.46148D-02 -5.25647D-01 -9.01832D-01 9.67455D-02 1.32263D-01 7.29959D-01 -1.86001D-02 4.96391D+00
18 -3.93304D-01 1.49657D-01 7.45332D-01 -8.11868D-02 6.28413D-02 6.73727D-01 -8.54281D-01 -5.77592D-01 4.24444D-01 -2.20461D+00
19 -3.87634D+01 -1.57408D+00 -3.94905D+00 -1.38272D+00 -1.73290D+00 -2.83885D-02 -5.49833D+00 3.84479D+00 -1.31465D+00 -2.67490D+00
20 -7.11850D+00 -9.30744D+00 -5.97741D-01 -3.24182D+00 3.84632D-02 -3.93489D-01 8.66378D-01 -8.93962D-01 3.52564D-01 3.00410D+00
21 -3.84253D+00 -4.22233D-02 -6.54137D+00 1.75368D-01 -1.73578D-01 9.35043D-02 -9.15803D-01 7.84126D-01 1.85627D+00 -7.17302D-01
22 7.53883D+00 -4.88595D+00 1.22601D+00 -6.88837D+01 6.30301D+01 -1.41759D+01 -7.36147D-01 -7.60661D-01 -1.11464D-01 3.23687D-01
23 7.39467D+00 -1.40450D+01 2.21420D+00 5.05899D+01 -6.71793D+01 1.24776D+01 -1.16562D+00 -8.88065D-01 3.50367D-03 6.27460D-01
24 7.44765D-01 1.10129D+00 -1.84155D-01 -1.32395D+01 1.38158D+01 -4.66937D+00 -1.51895D-01 -4.74221D-04 5.79524D-01 -2.71395D-03
25 -2.36996D+00 4.62909D-01 -1.22030D-01 3.30374D-01 -1.47385D-01 1.52991D-01 -1.20756D+02 8.63374D+00 -1.64248D+01 -3.05948D+00
26 7.94251D+00 3.33273D+00 5.27786D-01 -5.89864D-01 2.04080D-01 -1.10220D-01 7.66820D+00 -2.00138D+01 2.88756D+00 -5.59700D+00
27 -8.60911D-01 -2.54794D-01 -2.87535D+00 1.08012D-01 -1.44556D-01 -2.62298D-01 -1.63478D+01 3.04519D+00 -2.24511D+00 7.81730D-02
28 -8.28427D-01 3.77637D-01 -2.29187D-01 7.03965D-01 7.54799D-01 3.31726D-02 -1.05069D+00 1.77536D-01 -2.82419D-01 -4.15037D+00
29 4.61184D-01 -3.06412D+00 3.27188D-01 -4.56134D-01 1.60989D-01 1.68170D-02 1.62096D+00 -2.66770D-01 4.03365D-01 2.04899D+00
30 -2.12891D-01 1.51251D-01 -2.57633D-02 1.00966D-01 2.88371D-01 6.61913D-01 -5.38255D-01 2.77650D-01 1.06351D+00 -1.19131D+00
11 12 13 14 15 16 17 18 19 20
----- ----- ----- ----- -----
11 8.86557D+01
12 -9.04643D+00 1.86026D+01
13 8.55046D+00 -1.44429D+00 7.15692D+00
14 -4.83945D+01 5.41036D+00 -8.88437D+00 4.96668D+01
15 5.76105D+00 -6.42418D+00 1.54647D+00 -6.04608D+00 3.32208D+00
16 2.41480D+00 -2.27629D+00 -3.24133D-01 3.82166D+00 -5.95077D-01 6.60717D+01
17 -1.33845D+01 1.71413D+00 3.70100D+00 -1.71969D+00 7.78320D-01 1.01099D+01 4.73401D+01
18 1.07711D+00 -4.72146D+00 -6.01321D-01 1.04448D+00 8.71279D-01 5.28989D+00 -3.75821D+00 3.84066D+00
19 1.40483D+00 -4.94494D-01 3.08699D-01 -4.04864D-01 3.25175D-02 -6.54852D+00 -4.75110D+00 4.14834D-02 5.08092D+01
20 -2.57761D+00 5.91806D-01 8.51513D-02 -1.02549D+00 1.54851D-01 1.59164D+00 -1.86759D+01 1.77121D+00 4.84386D+00 3.25742D+01
21 5.18300D-01 -2.79193D-01 2.33320D-02 -6.26532D-02 4.52362D-01 -4.23037D-01 8.62103D-01 -2.64462D+00 5.20988D+00 -1.77858D+00
22 -1.23649D-01 1.90329D-02 -1.01491D-01 1.07643D-01 1.35730D-02 -9.93201D-01 -7.83321D-01 -1.03693D-01 -6.92151D-01 2.72188D-01
23 2.63512D-01 1.36649D-01 -2.02738D-01 -5.18764D-02 -6.68220D-02 2.10873D-01 9.89344D-01 -1.18359D-01 1.10108D+00 7.94404D-01
24 2.20161D-01 3.61715D-01 -3.54546D-02 -1.79704D-02 7.60789D-02 -1.63159D-01 -4.54326D-01 -3.14687D-01 -3.18778D-01 -5.09133D-02
25 -8.81679D-02 -2.98263D-01 4.44723D-01 6.13973D-01 1.16372D-01 -8.09047D-01 5.43353D-01 -2.08906D-01 7.37232D-01 -6.50984D-01
26 6.06358D+00 -1.51026D+00 1.12585D+00 -6.74426D-01 1.39518D-01 -2.01046D+00 -1.54638D+00 -2.51764D-03 1.35691D+00 -1.68690D+00
27 -1.06525D+00 -1.59260D+00 5.28272D-02 1.61093D-01 -4.74557D-01 1.40433D-01 3.58397D-01 5.14282D-01 -8.00480D-02 1.55767D-01
28 -3.45801D+00 2.82828D-01 8.65158D-01 -4.78775D-01 2.20280D-01 -1.07569D+02 -4.12078D+01 -4.69240D+00 2.73476D+00 -6.62013D-02
29 7.08221D+00 -9.17015D-01 -5.29427D-01 -1.39277D+00 -7.32239D-03 -3.87512D+01 -3.67089D+01 1.03596D+00 -8.03482D+00 -2.63823D+00
30 -1.33482D+00 -2.21146D+00 2.57080D-01 -1.20825D-01 -4.30570D-01 -3.68563D+00 1.26766D+00 1.32517D+00 1.04127D+00 -4.20402D-01
21 22 23 24 25 26 27 28 29 30
----- ----- ----- ----- -----
21 6.84333D+00
22 2.23704D-04 2.57598D+02
23 1.36466D-02 -2.29255D+02 3.11878D+02
24 -2.73927D-01 5.28223D+01 -5.73399D+01 1.82065D+01
25 -1.95226D-02 -7.68327D-01 3.89804D-01 -1.39478D-01 4.66543D+02
26 4.66788D-01 1.82043D-01 -6.68256D-02 -1.30919D-01 -3.57077D+01 5.47275D+01
27 1.80699D+00 -8.61885D-02 5.08127D-02 -2.07504D-01 6.26992D+01 -8.94024D+00 1.69351D+01
28 5.32665D-01 -1.10020D-01 -9.48300D-02 4.17301D-03 2.58985D-01 -8.50307D-01 1.58813D-01 4.05466D+02
29 -6.88765D-01 -4.29284D-01 2.41150D-01 -1.71977D-01 3.84851D-01 1.44357D+00 1.10987D-01 1.63662D+02 1.37019D+02
30 -2.74246D+00 1.89091D-01 1.12178D-01 -2.78998D-01 -1.07233D-01 -1.49397D-01 1.34121D+00 1.52004D+01 -7.39300D-01 7.05468D+00
center of mass
--------------
x = -0.19997845 y = 0.11199492 z = 0.02476098
moments of inertia (a.u.)
------------------
795.330776031877 -71.544164933584 -23.897804533202
-71.544164933584 249.677283343662 65.945268648453
-23.897804533202 65.945268648453 1026.258972837835
Rotational Constants
--------------------
A= 0.255600 cm-1 ( 0.367743 K)
B= 0.075238 cm-1 ( 0.108249 K)
C= 0.058130 cm-1 ( 0.083634 K)
Temperature = 298.15K
frequency scaling parameter = 1.0000
Zero-Point correction to Energy = 43.654 kcal/mol ( 0.069568 au)
Thermal correction to Energy = 47.293 kcal/mol ( 0.075366 au)
Thermal correction to Enthalpy = 47.885 kcal/mol ( 0.076310 au)
Total Entropy = 76.217 cal/mol-K
- Translational = 39.731 cal/mol-K (mol. weight = 101.0225)
- Rotational = 26.758 cal/mol-K (symmetry # = 1)
- Vibrational = 9.728 cal/mol-K
Cv (constant volume heat capacity) = 21.010 cal/mol-K
- Translational = 2.979 cal/mol-K
- Rotational = 2.979 cal/mol-K
- Vibrational = 15.051 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 -0.03371 -0.06586 -0.09018 0.00206 -0.00160 0.00016
2 -0.09396 0.02192 0.02671 -0.00365 0.00211 0.00378
3 0.00014 -0.00037 0.00018 0.02174 0.09889 0.06775
4 -0.03761 -0.04012 -0.15430 0.00135 0.00047 -0.00514
5 -0.09185 0.00808 0.06120 -0.00398 0.00105 0.00911
6 0.00041 -0.00022 0.00009 -0.00631 0.10116 0.16548
7 -0.02990 -0.09117 -0.02754 -0.00487 0.00626 -0.01025
8 -0.09163 0.00646 0.06548 0.00704 -0.00685 0.00254
9 -0.00004 0.00075 0.00041 0.11096 0.01656 0.09870
10 -0.02633 -0.11464 0.03103 -0.00258 0.00225 -0.00205
11 -0.09465 0.02631 0.01597 0.00503 -0.00360 -0.00348
12 -0.00031 0.00030 0.00045 0.12122 0.03439 -0.02199
13 -0.02243 -0.14051 0.09516 -0.00748 0.00745 -0.00821
14 -0.09390 0.02123 0.02878 0.01279 -0.00953 -0.00665
15 -0.00053 0.00098 0.00064 0.18964 -0.02020 -0.03719
16 -0.02847 -0.10030 -0.00420 0.00662 -0.00905 0.01467
17 -0.09855 0.05216 -0.04875 -0.00796 0.00795 -0.00458
18 -0.00025 -0.00109 0.00024 0.03445 0.12812 -0.11427
19 -0.03305 -0.07000 -0.07951 0.00891 -0.01067 0.01483
20 -0.09812 0.04947 -0.04217 -0.01274 0.01106 -0.00049
21 0.00003 -0.00150 0.00006 -0.02744 0.16831 -0.05869
22 -0.03989 -0.02491 -0.19188 0.00696 -0.00612 0.00407
23 -0.09401 0.02246 0.02517 -0.01233 0.00827 0.00922
24 0.00051 -0.00112 -0.00008 -0.07073 0.16468 0.12461
25 -0.02961 -0.09323 -0.02273 -0.01107 0.01421 -0.02264
26 -0.08836 -0.01521 0.11967 0.01549 -0.01481 0.00505
27 -0.00000 0.00174 0.00053 0.16148 -0.04638 0.19044
28 -0.02702 -0.10981 0.01959 0.00853 -0.01194 0.01999
29 -0.10155 0.07193 -0.09810 -0.01076 0.01175 -0.01007
30 -0.00039 -0.00179 0.00020 0.01367 0.16770 -0.21433
7 8 9 10 11 12
P.Frequency 150.64 269.34 371.26 418.80 436.70 479.71
1 0.00264 -0.00820 -0.06703 0.00855 -0.00948 0.00784
2 -0.00101 0.00576 0.00260 -0.00686 0.00532 -0.00596
3 -0.00566 0.06931 -0.00853 -0.05912 0.07023 -0.02774
4 -0.00975 0.01107 0.11203 -0.00208 0.01100 -0.00952
5 0.00682 -0.01107 -0.09391 0.00101 -0.00731 0.00335
6 0.06801 -0.08481 0.02267 -0.01739 -0.09686 0.03730
7 0.01864 -0.01485 -0.07568 -0.00490 0.00625 0.00590
8 -0.01492 0.01005 0.02101 0.00463 -0.00171 -0.00694
9 -0.14262 0.11721 -0.01325 0.06248 -0.02701 -0.02715
10 0.00318 0.00081 -0.01946 -0.00306 0.00488 -0.00586
11 -0.00227 0.00258 0.01770 0.00130 -0.00074 0.00728
12 -0.02108 0.00142 -0.00263 0.02845 -0.01615 0.04645
13 -0.01443 0.00718 0.12332 0.00022 -0.00537 0.00967
14 0.01331 -0.00047 0.04923 -0.00405 -0.00072 -0.00344
15 0.11438 -0.04184 0.01065 -0.02186 0.00010 -0.06149
16 0.01085 0.00978 -0.05431 -0.00281 0.00735 -0.01336
17 -0.01293 -0.01345 -0.00950 0.00286 -0.00290 0.00516
18 -0.12068 -0.12347 -0.00458 0.01747 -0.03147 0.05344
19 -0.00331 -0.00965 -0.07412 0.01231 -0.00753 0.01423
20 0.00433 0.00853 0.01551 -0.00564 0.00358 -0.00482
21 0.04320 0.07957 -0.01544 -0.06969 0.05514 -0.08171
22 -0.02370 0.02778 0.26287 -0.10583 -0.05859 0.01127
23 0.01021 -0.02383 0.05590 0.06913 0.04502 -0.03044
24 0.14444 -0.21975 0.06226 0.76760 0.46194 -0.21561
25 0.00593 0.01328 -0.07614 0.03763 -0.08273 -0.07191
26 -0.00663 -0.01235 0.04272 -0.02291 0.06696 0.04009
27 -0.04617 -0.10172 0.00120 -0.26469 0.66435 0.56794
28 -0.03132 -0.03804 -0.05585 -0.03145 0.02242 -0.05942
29 0.04273 0.04860 -0.00667 0.04253 -0.02483 0.06792
30 0.38358 0.47087 0.00289 0.34256 -0.18805 0.57877
13 14 15 16 17 18
P.Frequency 550.00 670.07 714.34 776.58 799.88 1007.53
1 0.07632 0.00715 -0.02603 0.01476 -0.03621 -0.03441
2 -0.03364 -0.08902 0.01486 -0.01047 -0.01384 0.02113
3 0.01222 0.00306 0.20140 -0.11027 -0.00889 -0.00761
4 -0.05206 -0.06559 -0.00210 -0.00240 -0.05609 -0.00085
5 0.02916 -0.13514 -0.00827 -0.00078 -0.07988 0.02605
6 -0.01211 0.00570 -0.02803 0.01727 0.00114 -0.00211
7 -0.03144 0.07120 0.00593 -0.01113 -0.00094 -0.07487
8 -0.08831 -0.00705 -0.00397 0.00948 0.00406 -0.12411
9 0.00592 0.00954 -0.02462 0.08650 -0.00134 0.00263
10 -0.08669 0.01792 0.01620 0.02807 0.04509 0.05216
11 -0.02366 0.10631 -0.01184 -0.02200 -0.06083 0.04776
12 -0.00909 -0.00378 -0.12067 -0.21634 0.01735 0.00150
13 0.11875 -0.02539 -0.00331 -0.00678 0.02606 -0.00861
14 0.02111 0.12448 0.00418 0.00619 -0.09896 0.03225
15 0.01411 -0.01524 0.03625 0.05710 0.01187 -0.00396
16 -0.07751 0.00329 -0.00616 -0.00666 0.06393 0.11384
17 0.04932 0.02961 0.01146 0.00448 0.10088 0.01483
18 -0.01635 -0.00243 0.05884 0.04368 -0.00578 0.01298
19 0.06912 0.00736 0.01471 -0.00602 -0.03752 -0.05314
20 0.04498 -0.00780 -0.00540 0.00604 0.14541 0.02833
21 0.00972 0.00521 -0.11234 0.04396 -0.01341 -0.00936
22 -0.19565 -0.10834 -0.00601 0.00097 -0.05121 0.03850
23 -0.10139 -0.17665 -0.00832 -0.00482 -0.07866 0.06340
24 -0.00233 0.00833 -0.00845 -0.01821 -0.00557 0.00236
25 -0.04999 0.07217 0.02223 -0.02445 0.01708 -0.11404
26 -0.27009 -0.01411 -0.01578 0.02108 0.19197 -0.50675
27 0.01846 -0.00024 -0.14961 0.18750 -0.00891 0.03106
28 -0.13578 0.04430 -0.01434 -0.00990 0.05097 0.21132
29 0.17270 -0.05099 0.02395 0.00656 0.13572 -0.17714
30 -0.07517 -0.01937 0.15173 0.11972 -0.00732 0.04884
19 20 21 22 23 24
P.Frequency 1062.04 1130.40 1240.30 1294.90 1324.17 1413.25
1 0.00907 0.07078 -0.01627 -0.00514 0.01559 -0.02033
2 0.01746 -0.02300 -0.06729 0.05404 0.02043 -0.01039
3 -0.00036 0.01300 0.00445 -0.00502 -0.00019 -0.00178
4 -0.01996 0.02475 0.08381 0.00733 0.03760 0.00901
5 -0.04618 -0.00080 0.06924 -0.03476 -0.01464 0.01135
6 0.00162 0.00267 0.00420 0.00378 0.00580 0.00006
7 -0.15083 -0.07122 -0.02681 -0.04594 0.06081 0.01896
8 0.05424 0.04177 -0.06284 0.05316 0.11342 -0.02532
9 -0.02412 -0.01349 0.00304 -0.01083 -0.00314 0.00511
10 -0.02203 -0.06427 0.07404 0.16288 -0.09540 -0.04420
11 0.00329 -0.00431 0.01350 0.03632 -0.01491 -0.03519
12 -0.00303 -0.00666 0.00743 0.01674 -0.01023 -0.00350
13 -0.00359 -0.00527 -0.00294 -0.02551 0.01525 -0.01341
14 0.00658 0.01854 0.01052 -0.02961 -0.03791 0.06635
15 -0.00143 -0.00287 -0.00117 -0.00005 0.00569 -0.00875
16 0.09595 0.03632 -0.01677 -0.07797 0.04649 0.09904
17 0.05823 -0.10796 0.07092 -0.06862 0.04500 -0.11374
18 0.00591 0.01554 -0.00867 -0.00256 0.00047 0.02303
19 0.10359 0.01903 -0.06758 0.04525 -0.08524 -0.03905
20 -0.10539 0.10669 -0.05518 0.03935 -0.05045 0.04145
21 0.02283 -0.00920 -0.00346 0.00199 -0.00568 -0.00731
22 -0.02347 -0.28709 -0.41173 -0.20302 -0.25074 -0.04162
23 -0.05181 -0.28212 -0.38340 -0.22207 -0.27609 -0.03432
24 0.00076 -0.00486 -0.01916 0.00068 -0.00414 -0.00273
25 -0.15552 -0.06120 0.00992 -0.08767 0.00451 0.02956
26 0.12134 0.18326 0.32344 -0.35524 -0.49745 0.05857
27 -0.02411 -0.02664 -0.03240 0.01730 0.04916 -0.00048
28 0.03015 0.18214 -0.02505 -0.20612 0.05123 -0.24698
29 0.21353 -0.42019 0.08896 0.19125 0.04174 0.64156
30 -0.00340 0.05848 -0.01174 -0.05835 0.01268 -0.08545
25 26 27 28 29 30
P.Frequency 1602.36 1742.94 1869.61 3681.60 3701.66 3843.13
1 -0.05420 -0.21425 0.02790 -0.00086 0.00068 0.00021
2 0.21901 -0.07690 0.02027 0.00150 0.00027 0.00236
3 -0.02686 -0.02065 0.00167 -0.00017 0.00003 -0.00025
4 0.00518 0.03627 -0.00554 0.00090 0.00044 -0.03935
5 -0.05506 0.03672 -0.00890 -0.00095 0.00019 0.04402
6 0.00538 0.00143 -0.00002 0.00017 0.00007 -0.00901
7 0.04604 0.03314 -0.00838 0.07116 -0.00146 0.00122
8 -0.09027 0.02306 0.02607 -0.00674 0.00062 -0.00057
9 0.01406 0.00218 -0.00351 0.00980 -0.00025 0.00021
10 -0.04364 -0.02971 0.06285 -0.00102 0.00091 -0.00001
11 -0.01143 -0.03472 -0.22406 0.00045 0.00059 -0.00011
12 -0.00446 -0.00052 0.03164 -0.00010 0.00011 -0.00000
13 0.00808 0.00226 -0.02669 0.00020 0.00011 0.00001
14 0.01065 0.01457 0.12298 -0.00063 -0.00096 0.00002
15 -0.00022 -0.00108 -0.01656 0.00006 0.00012 0.00003
16 -0.00390 0.00813 -0.01994 -0.00245 -0.06549 -0.00076
17 -0.00550 0.00495 0.03741 -0.00131 -0.03024 -0.00086
18 0.00054 0.00022 -0.00548 -0.00010 -0.00234 -0.00002
19 0.03280 0.12473 -0.01507 -0.00115 0.00071 -0.00074
20 -0.02122 0.03098 -0.00473 0.00039 0.00029 0.00005
21 0.00589 0.01372 -0.00214 -0.00020 0.00008 -0.00006
22 -0.19698 -0.08270 0.00648 -0.01256 -0.00320 0.63999
23 -0.22855 -0.07824 0.00308 0.01349 0.00339 -0.70999
24 -0.00071 -0.00859 -0.00020 -0.00284 -0.00072 0.14646
25 0.07883 0.01704 -0.02429 -0.94599 0.02889 -0.01826
26 0.16892 -0.13865 -0.09360 0.08210 -0.00135 0.00212
27 -0.00207 0.01709 0.00726 -0.13011 0.00410 -0.00259
28 0.03155 0.05252 0.05155 0.02471 0.86722 0.00427
29 -0.08162 -0.08751 -0.10984 0.01276 0.40758 0.00131
30 0.00911 0.01408 0.01412 0.00039 0.02664 0.00014
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs)
Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ]
------ ---------- || ------------------ ------------------ -----------------
1 -0.000 || 0.040 0.024 0.000
2 -0.000 || 0.010 0.018 -0.012
3 -0.000 || -0.212 -0.006 -0.003
4 -0.000 || 0.021 -0.026 -0.158
5 0.000 || 0.018 0.005 0.111
6 0.000 || 0.006 -0.026 -0.113
7 150.640 || 0.054 -0.018 0.727
8 269.336 || 0.116 0.024 0.478
9 371.258 || -0.093 0.334 0.064
10 418.805 || -0.138 0.113 1.408
11 436.698 || -0.269 0.149 1.800
12 479.710 || -0.082 0.144 1.632
13 550.005 || -0.560 -0.751 -0.046
14 670.073 || 0.344 -0.163 -0.005
15 714.340 || -0.079 -0.006 0.114
16 776.578 || 0.173 -0.092 -0.405
17 799.877 || 0.326 0.394 0.007
18 1007.526 || 0.248 0.800 -0.047
19 1062.045 || -0.450 0.695 -0.100
20 1130.405 || 0.023 -0.964 0.099
21 1240.299 || -0.308 -1.402 0.077
22 1294.901 || 0.361 0.026 0.028
23 1324.172 || -0.623 -0.938 0.023
24 1413.254 || -0.515 -0.189 -0.038
25 1602.361 || -0.573 1.844 -0.232
26 1742.945 || -1.936 -2.332 -0.021
27 1869.614 || 1.125 -3.974 0.549
28 3681.600 || -1.817 0.042 -0.236
29 3701.661 || 1.846 0.278 0.155
30 3843.126 || 0.348 -1.591 0.188
----------------------------------------------------------------------------
----------------------------------------------------------------------------
Normal Eigenvalue || Projected Infra Red Intensities
Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary]
------ ---------- || -------------- ----------------- ---------- -----------
1 -0.000 || 0.000093 0.002 0.091 0.011
2 -0.000 || 0.000025 0.001 0.025 0.003
3 -0.000 || 0.001946 0.045 1.897 0.238
4 -0.000 || 0.001130 0.026 1.101 0.138
5 0.000 || 0.000545 0.013 0.532 0.067
6 0.000 || 0.000589 0.014 0.575 0.072
7 150.640 || 0.023023 0.531 22.444 2.818
8 269.336 || 0.010517 0.243 10.253 1.287
9 371.258 || 0.005401 0.125 5.266 0.661
10 418.805 || 0.087359 2.015 85.162 10.694
11 436.698 || 0.144543 3.335 140.907 17.695
12 479.710 || 0.116590 2.690 113.658 14.273
13 550.005 || 0.038155 0.880 37.196 4.671
14 670.073 || 0.006289 0.145 6.131 0.770
15 714.340 || 0.000829 0.019 0.808 0.101
16 776.578 || 0.008791 0.203 8.570 1.076
17 799.877 || 0.011360 0.262 11.074 1.391
18 1007.526 || 0.030516 0.704 29.749 3.736
19 1062.045 || 0.030135 0.695 29.377 3.689
20 1130.405 || 0.040723 0.940 39.699 4.985
21 1240.299 || 0.089554 2.066 87.301 10.963
22 1294.901 || 0.005700 0.132 5.557 0.698
23 1324.172 || 0.054946 1.268 53.564 6.726
24 1413.254 || 0.013090 0.302 12.761 1.602
25 1602.361 || 0.163881 3.781 159.759 20.062
26 1742.945 || 0.398255 9.188 388.239 48.753
27 1869.614 || 0.752585 17.363 733.658 92.130
28 3681.600 || 0.145543 3.358 141.883 17.817
29 3701.661 || 0.152082 3.509 148.257 18.618
30 3843.126 || 0.116429 2.686 113.501 14.253
----------------------------------------------------------------------------
vib:animation F
Task times cpu: 2690.3s wall: 2697.5s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ovcb theory=dft xc=m06-2x formula=C2H3N3O2 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 0.98000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 8.000 1.576
3 7.000 2.126
4 6.000 2.096
5 8.000 1.576
6 7.000 2.126
7 7.000 2.126
8 1.000 1.172
9 1.000 1.172
10 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -0.56191940 -1.83951285 0.16299096 2.096
2 -1.75458768 -4.05666673 0.21901867 1.576
3 -1.90141666 0.32748569 -0.20073097 2.126
4 -0.18942789 2.35248988 -0.18547603 2.096
5 -0.63192227 4.57081756 -0.46880589 1.576
6 2.04731370 1.13368339 0.23429950 2.126
7 1.81939101 -1.47088864 0.42678582 2.126
8 -0.50919240 -5.35663755 0.49604801 1.172
9 -3.77461529 0.49404409 -0.45834054 1.172
10 3.75374495 1.95592804 0.27999337 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 34, 0 ) 0
2 ( 54, 0 ) 0
3 ( 58, 0 ) 0
4 ( 40, 0 ) 0
5 ( 64, 0 ) 0
6 ( 56, 0 ) 0
7 ( 60, 0 ) 0
8 ( 55, 0 ) 0
9 ( 21, 0 ) 0
10 ( 21, 0 ) 0
number of -cosmo- surface points = 463
molecular surface = 123.893 angstrom**2
molecular volume = 80.351 angstrom**3
G(cav/disp) = 1.479 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 10
No. of electrons : 52
Alpha electrons : 26
Beta electrons : 26
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 233
number of shells: 95
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
M06-2X Method XC Functional
Hartree-Fock (Exact) Exchange 0.540
M06-2X Exchange Functional 1.000
M06-2X Correlation Potential 1.000
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.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
O 0.60 49 16.0 434
N 0.65 49 13.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 478
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=m06-2x formula=C2H3N3O2 charge=0 mult=1
Time after variat. SCF: 5299.6
Time prior to 1st pass: 5299.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62251622
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -392.7091561119 -6.96D+02 1.29D-07 2.02D-10 5306.5
d= 0,ls=0.0,diis 2 -392.7091561122 -2.89D-10 1.05D-07 4.07D-10 5313.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249734
Stack Space remaining (MW): 62.26 62257740
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -392.7321059962 -2.29D-02 1.45D-03 1.06D-02 5321.5
d= 0,ls=0.0,diis 2 -392.7351755187 -3.07D-03 2.19D-04 5.80D-03 5329.6
d= 0,ls=0.0,diis 3 -392.7356257029 -4.50D-04 1.71D-04 1.57D-03 5337.8
d= 0,ls=0.0,diis 4 -392.7358038492 -1.78D-04 4.04D-05 6.58D-05 5346.1
d= 0,ls=0.0,diis 5 -392.7358135684 -9.72D-06 1.24D-05 1.69D-05 5354.4
d= 0,ls=0.0,diis 6 -392.7358157589 -2.19D-06 4.84D-06 1.71D-06 5362.6
d= 0,ls=0.0,diis 7 -392.7358159874 -2.28D-07 2.37D-06 2.90D-07 5370.8
Total DFT energy = -392.735815987361
One electron energy = -1134.875520041336
Coulomb energy = 489.060086060346
Exchange-Corr. energy = -49.829928938218
Nuclear repulsion energy = 302.793971904668
COSMO energy = 0.115575027179
Numeric. integr. density = 51.999986397042
Total iterative time = 71.2s
COSMO solvation results
-----------------------
gas phase energy = -392.709156112204
sol phase energy = -392.735815987361
(electrostatic) solvation energy = 0.026659875158 ( 16.73 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.969156D+01
MO Center= -9.3D-01, -2.1D+00, 1.2D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.553999 2 O s 31 0.464397 2 O s
39 0.025289 2 O s
Vector 2 Occ=2.000000D+00 E=-1.962038D+01
MO Center= -3.3D-01, 2.4D+00, -2.5D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.553992 5 O s 118 0.464459 5 O s
126 0.029992 5 O s
Vector 3 Occ=2.000000D+00 E=-1.482586D+01
MO Center= 1.1D+00, 6.0D-01, 1.2D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.560333 6 N s 147 0.458890 6 N s
155 0.039835 6 N s
Vector 4 Occ=2.000000D+00 E=-1.481728D+01
MO Center= -1.0D+00, 1.7D-01, -1.1D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.560315 3 N s 60 0.458892 3 N s
68 0.038292 3 N s
Vector 5 Occ=2.000000D+00 E=-1.479126D+01
MO Center= 9.6D-01, -7.8D-01, 2.3D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.560345 7 N s 176 0.458861 7 N s
184 0.041098 7 N s 188 -0.029095 7 N s
Vector 6 Occ=2.000000D+00 E=-1.070110D+01
MO Center= -1.0D-01, 1.2D+00, -9.8D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.566505 4 C s 89 0.453283 4 C s
97 0.068687 4 C s 93 0.026759 4 C s
Vector 7 Occ=2.000000D+00 E=-1.069244D+01
MO Center= -3.0D-01, -9.7D-01, 8.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.566488 1 C s 2 0.453210 1 C s
10 0.070083 1 C s 6 0.028071 1 C s
Vector 8 Occ=2.000000D+00 E=-1.253568D+00
MO Center= -3.5D-01, -9.5D-01, 7.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.354075 2 O s 39 0.217228 2 O s
6 0.214439 1 C s 64 0.176302 3 N s
151 0.162125 6 N s 180 0.160241 7 N s
93 0.126889 4 C s 31 -0.120972 2 O s
122 0.102725 5 O s 10 0.097297 1 C s
Vector 9 Occ=2.000000D+00 E=-1.212710D+00
MO Center= -2.9D-01, 2.1D-01, -2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.309425 2 O s 122 -0.281379 5 O s
39 0.224831 2 O s 126 -0.217676 5 O s
93 -0.205504 4 C s 151 -0.174638 6 N s
64 -0.111911 3 N s 31 -0.106130 2 O s
118 0.099851 5 O s 89 0.089652 4 C s
Vector 10 Occ=2.000000D+00 E=-1.158726D+00
MO Center= 2.6D-02, 7.8D-01, -4.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.351309 5 O s 126 0.237597 5 O s
180 -0.210953 7 N s 151 -0.205175 6 N s
35 0.177239 2 O s 118 -0.121082 5 O s
95 0.111954 4 C py 64 -0.106197 3 N s
39 0.104947 2 O s 91 0.093248 4 C py
Vector 11 Occ=2.000000D+00 E=-1.045509D+00
MO Center= -3.3D-01, 1.2D-01, -1.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.421350 3 N s 151 -0.232861 6 N s
68 0.184220 3 N s 180 -0.174580 7 N s
60 -0.144798 3 N s 155 -0.124919 6 N s
184 -0.099477 7 N s 59 -0.093253 3 N s
147 0.082166 6 N s 7 -0.074262 1 C px
Vector 12 Occ=2.000000D+00 E=-9.408379D-01
MO Center= 5.3D-01, 2.3D-03, 9.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 -0.300729 7 N s 151 0.298136 6 N s
6 -0.213495 1 C s 93 0.145511 4 C s
155 0.142648 6 N s 122 -0.133367 5 O s
184 -0.125008 7 N s 35 0.116136 2 O s
176 0.101626 7 N s 147 -0.100643 6 N s
Vector 13 Occ=2.000000D+00 E=-7.705435D-01
MO Center= -1.1D-01, -1.4D-01, 3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.242635 4 C s 152 -0.157334 6 N px
66 0.150002 3 N py 37 -0.147891 2 O py
7 0.126214 1 C px 225 -0.122055 10 H s
151 -0.118582 6 N s 155 -0.117393 6 N s
65 0.112419 3 N px 148 -0.108480 6 N px
Vector 14 Occ=2.000000D+00 E=-7.511096D-01
MO Center= -3.2D-01, -2.6D-01, 1.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.260179 1 C s 180 -0.167498 7 N s
37 0.154671 2 O py 65 0.135344 3 N px
64 -0.134654 3 N s 94 0.126174 4 C px
215 -0.125247 9 H s 153 0.120286 6 N py
93 0.115312 4 C s 66 -0.112736 3 N py
Vector 15 Occ=2.000000D+00 E=-6.610925D-01
MO Center= -2.4D-01, -3.1D-01, 3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.187990 1 C py 182 0.150258 7 N py
153 -0.146982 6 N py 93 -0.145257 4 C s
126 0.141607 5 O s 66 -0.140875 3 N py
65 0.131762 3 N px 122 0.124851 5 O s
4 0.122067 1 C py 37 -0.122601 2 O py
Vector 16 Occ=2.000000D+00 E=-6.290429D-01
MO Center= -2.1D-01, -6.8D-01, 6.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 0.231696 2 O py 41 0.157760 2 O py
33 0.155826 2 O py 153 -0.152876 6 N py
66 0.137586 3 N py 8 -0.128784 1 C py
205 -0.126052 8 H s 93 0.121440 4 C s
94 -0.121240 4 C px 204 -0.106842 8 H s
Vector 17 Occ=2.000000D+00 E=-5.968061D-01
MO Center= -4.1D-02, 1.5D-01, 8.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.151485 1 C pz 96 0.148845 4 C pz
152 -0.143867 6 N px 65 -0.138779 3 N px
67 0.130602 3 N pz 154 0.118784 6 N pz
183 0.114791 7 N pz 71 0.110560 3 N pz
38 0.105184 2 O pz 225 -0.100859 10 H s
Vector 18 Occ=2.000000D+00 E=-5.934054D-01
MO Center= 2.8D-02, 3.6D-01, 8.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.193957 6 N px 65 0.172947 3 N px
94 -0.165830 4 C px 225 0.139152 10 H s
215 -0.133569 9 H s 148 0.130412 6 N px
61 0.115396 3 N px 156 0.113221 6 N px
67 0.112457 3 N pz 90 -0.110295 4 C px
Vector 19 Occ=2.000000D+00 E=-5.533294D-01
MO Center= -4.2D-01, 1.8D+00, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.298389 5 O py 126 0.275207 5 O s
122 0.217006 5 O s 95 -0.212003 4 C py
120 0.211960 5 O py 128 0.209164 5 O py
91 -0.139945 4 C py 93 -0.130775 4 C s
36 0.108599 2 O px 8 -0.100857 1 C py
Vector 20 Occ=2.000000D+00 E=-5.125848D-01
MO Center= -4.3D-01, -2.9D-01, 5.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.279071 2 O pz 42 0.247760 2 O pz
34 0.186500 2 O pz 125 -0.185849 5 O pz
96 -0.180979 4 C pz 129 -0.163623 5 O pz
9 0.146846 1 C pz 121 -0.124894 5 O pz
92 -0.114682 4 C pz 154 -0.105407 6 N pz
Vector 21 Occ=2.000000D+00 E=-5.080118D-01
MO Center= -5.9D-01, -1.5D+00, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.336105 2 O px 40 0.266516 2 O px
39 -0.245762 2 O s 32 0.229588 2 O px
35 -0.154933 2 O s 205 0.129577 8 H s
7 -0.126648 1 C px 153 -0.121440 6 N py
182 0.106061 7 N py 181 0.098382 7 N px
Vector 22 Occ=2.000000D+00 E=-4.367819D-01
MO Center= 1.6D-01, 2.6D-01, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 0.225852 5 O pz 129 0.201093 5 O pz
183 -0.201313 7 N pz 38 0.199990 2 O pz
154 -0.197676 6 N pz 42 0.184092 2 O pz
158 -0.166128 6 N pz 187 -0.165199 7 N pz
121 0.151976 5 O pz 34 0.133884 2 O pz
Vector 23 Occ=2.000000D+00 E=-4.313041D-01
MO Center= 6.7D-01, -3.5D-02, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 0.243837 7 N s 181 0.242588 7 N px
185 0.211400 7 N px 184 0.189979 7 N s
123 0.183705 5 O px 177 0.170746 7 N px
127 0.165974 5 O px 182 -0.155896 7 N py
186 -0.139614 7 N py 151 -0.136050 6 N s
Vector 24 Occ=2.000000D+00 E=-3.926033D-01
MO Center= -5.4D-01, 4.8D-02, -3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.335007 3 N pz 71 0.305187 3 N pz
63 0.214844 3 N pz 154 -0.172754 6 N pz
38 -0.168608 2 O pz 42 -0.159240 2 O pz
158 -0.158413 6 N pz 125 -0.115631 5 O pz
34 -0.112859 2 O pz 150 -0.110723 6 N pz
Vector 25 Occ=2.000000D+00 E=-3.744195D-01
MO Center= 1.6D-02, 1.3D+00, -9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.337679 5 O px 127 0.323025 5 O px
119 0.229926 5 O px 184 -0.178180 7 N s
66 0.134139 3 N py 182 0.127986 7 N py
112 0.124448 4 C dxy 181 -0.119072 7 N px
153 -0.102827 6 N py 186 0.103217 7 N py
Vector 26 Occ=2.000000D+00 E=-2.962391D-01
MO Center= 3.3D-01, 1.6D-01, 6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 0.239010 6 N pz 183 -0.237609 7 N pz
187 -0.234972 7 N pz 154 0.231586 6 N pz
125 -0.197699 5 O pz 129 -0.194951 5 O pz
9 -0.166509 1 C pz 179 -0.156547 7 N pz
13 -0.151595 1 C pz 150 0.150915 6 N pz
Vector 27 Occ=0.000000D+00 E=-7.671356D-04
MO Center= -2.4D-01, -4.9D-01, 2.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.924585 1 C s 188 -2.774821 7 N s
101 -2.105657 4 C s 16 1.667487 1 C py
72 -1.620106 3 N s 103 1.209776 4 C py
207 1.164562 8 H s 217 0.985076 9 H s
227 0.945977 10 H s 159 0.929392 6 N s
Vector 28 Occ=0.000000D+00 E= 1.586713D-02
MO Center= 1.0D+00, -4.3D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
227 1.837476 10 H s 207 -1.498435 8 H s
188 -1.347181 7 N s 160 -1.304810 6 N px
130 -0.896590 5 O s 161 -0.790062 6 N py
103 0.765806 4 C py 73 -0.729678 3 N px
159 0.679397 6 N s 16 -0.646726 1 C py
Vector 29 Occ=0.000000D+00 E= 2.206002D-02
MO Center= -1.0D+00, -2.1D-01, -8.7D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 2.226247 9 H s 101 2.204841 4 C s
188 2.081350 7 N s 73 1.884668 3 N px
14 -1.824689 1 C s 160 1.558263 6 N px
159 -1.535953 6 N s 227 -1.456141 10 H s
16 -1.323446 1 C py 207 -1.292785 8 H s
Vector 30 Occ=0.000000D+00 E= 4.096701D-02
MO Center= -2.1D-01, 1.6D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 1.309763 4 C pz 17 1.287429 1 C pz
75 -0.789304 3 N pz 160 0.370851 6 N px
16 0.355563 1 C py 14 0.345164 1 C s
162 -0.327450 6 N pz 191 -0.316601 7 N pz
97 0.276688 4 C s 133 -0.251709 5 O pz
Vector 31 Occ=0.000000D+00 E= 4.946081D-02
MO Center= -1.6D-01, 1.6D+00, -1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.971899 1 C s 103 3.983126 4 C py
16 3.773174 1 C py 159 2.860001 6 N s
130 -2.660118 5 O s 188 -1.952210 7 N s
101 -1.865177 4 C s 207 1.762049 8 H s
217 -1.543952 9 H s 97 1.437668 4 C s
Vector 32 Occ=0.000000D+00 E= 5.555868D-02
MO Center= 2.7D-02, -1.5D-01, -8.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.333450 4 C s 72 -4.013647 3 N s
159 -3.963600 6 N s 14 3.388601 1 C s
103 -3.192483 4 C py 10 2.146889 1 C s
97 1.928548 4 C s 207 -1.747329 8 H s
73 -1.712666 3 N px 217 -1.518599 9 H s
Vector 33 Occ=0.000000D+00 E= 6.279946D-02
MO Center= -4.4D-01, -3.8D-01, 1.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 5.179739 7 N s 15 -4.532543 1 C px
159 -4.183780 6 N s 101 4.033579 4 C s
102 3.068365 4 C px 72 -2.137342 3 N s
74 1.796250 3 N py 43 -1.385639 2 O s
217 -1.254230 9 H s 189 -1.046191 7 N px
Vector 34 Occ=0.000000D+00 E= 6.792425D-02
MO Center= 2.3D-01, 1.6D-01, 5.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -0.534354 4 C pz 13 0.497990 1 C pz
101 -0.443601 4 C s 17 -0.421221 1 C pz
104 0.391605 4 C pz 191 -0.351416 7 N pz
162 0.317398 6 N pz 187 -0.310449 7 N pz
158 0.273165 6 N pz 72 0.259854 3 N s
Vector 35 Occ=0.000000D+00 E= 8.125989D-02
MO Center= -3.6D-01, -2.2D-01, 2.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 1.855928 1 C pz 104 -1.002409 4 C pz
191 -0.872810 7 N pz 75 -0.533325 3 N pz
13 0.503659 1 C pz 46 -0.442571 2 O pz
100 0.442149 4 C pz 162 0.412872 6 N pz
160 -0.315501 6 N px 71 -0.278614 3 N pz
Vector 36 Occ=0.000000D+00 E= 8.565186D-02
MO Center= -3.7D-01, 5.7D-01, -3.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 2.158428 4 C pz 17 -1.565652 1 C pz
162 -0.768810 6 N pz 133 -0.641853 5 O pz
191 0.596461 7 N pz 100 0.422846 4 C pz
101 0.379579 4 C s 13 0.355750 1 C pz
75 -0.349241 3 N pz 159 -0.269158 6 N s
Vector 37 Occ=0.000000D+00 E= 9.740149D-02
MO Center= -4.0D-02, -3.7D-01, 2.5D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.354020 1 C s 188 -11.280198 7 N s
101 -10.583550 4 C s 159 7.666715 6 N s
103 5.448182 4 C py 72 5.223756 3 N s
161 -3.111619 6 N py 102 2.944492 4 C px
207 -2.898915 8 H s 160 -2.839278 6 N px
Vector 38 Occ=0.000000D+00 E= 1.070915D-01
MO Center= -3.2D-01, 6.0D-01, -4.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.232252 6 N s 14 8.107861 1 C s
102 -6.421878 4 C px 101 -6.211882 4 C s
72 -4.969044 3 N s 217 -3.719525 9 H s
15 -3.106272 1 C px 227 2.993859 10 H s
43 -2.272231 2 O s 103 2.053580 4 C py
Vector 39 Occ=0.000000D+00 E= 1.315942D-01
MO Center= 7.8D-02, -1.8D+00, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.242107 4 C s 14 -17.938701 1 C s
16 -13.963419 1 C py 188 9.677535 7 N s
159 -7.320432 6 N s 103 -7.113735 4 C py
207 -4.621910 8 H s 72 4.589346 3 N s
43 -3.418850 2 O s 74 -3.093955 3 N py
Vector 40 Occ=0.000000D+00 E= 1.381511D-01
MO Center= 3.0D-01, 1.3D-01, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -1.447341 7 N s 159 1.315980 6 N s
101 -1.075606 4 C s 75 1.041490 3 N pz
162 -1.008413 6 N pz 16 0.980021 1 C py
161 -0.785442 6 N py 14 0.671194 1 C s
160 -0.643628 6 N px 191 -0.611851 7 N pz
Vector 41 Occ=0.000000D+00 E= 1.472153D-01
MO Center= 6.8D-01, 3.1D-01, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.668649 7 N s 159 -9.107773 6 N s
161 6.446297 6 N py 14 5.841123 1 C s
101 -5.110357 4 C s 190 5.067612 7 N py
160 3.110540 6 N px 72 2.712884 3 N s
74 2.013274 3 N py 226 -1.559191 10 H s
Vector 42 Occ=0.000000D+00 E= 1.520267D-01
MO Center= -2.6D+00, 2.0D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.056048 1 C s 159 7.765671 6 N s
73 -6.986744 3 N px 101 -6.879714 4 C s
16 6.597080 1 C py 217 -4.931417 9 H s
72 -4.019366 3 N s 188 -3.573730 7 N s
160 -3.041052 6 N px 216 -2.960865 9 H s
Vector 43 Occ=0.000000D+00 E= 1.568480D-01
MO Center= 2.2D+00, 4.6D-01, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.149835 4 C s 160 4.853148 6 N px
227 -3.885606 10 H s 73 2.685356 3 N px
188 -2.474254 7 N s 97 2.371595 4 C s
10 2.336056 1 C s 159 2.171993 6 N s
226 -2.148737 10 H s 43 -2.050302 2 O s
Vector 44 Occ=0.000000D+00 E= 1.765193D-01
MO Center= 1.6D-01, -6.0D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.390410 4 C s 16 -10.209378 1 C py
14 -6.280417 1 C s 159 -5.419243 6 N s
10 4.925270 1 C s 160 -4.409226 6 N px
103 -4.352198 4 C py 207 -3.481445 8 H s
188 3.440203 7 N s 97 -3.175216 4 C s
Vector 45 Occ=0.000000D+00 E= 1.886379D-01
MO Center= 1.0D-01, -6.0D-01, 8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -4.399034 7 N s 14 4.017847 1 C s
101 -3.503270 4 C s 16 3.378091 1 C py
190 -3.204240 7 N py 159 3.087515 6 N s
97 -2.879226 4 C s 73 2.745090 3 N px
15 -2.014247 1 C px 102 -1.861906 4 C px
Vector 46 Occ=0.000000D+00 E= 2.002487D-01
MO Center= 2.1D-01, 4.5D-01, -5.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.721874 4 C s 72 -3.276367 3 N s
159 -3.121788 6 N s 162 2.387943 6 N pz
97 2.250505 4 C s 16 -1.647745 1 C py
75 1.637872 3 N pz 103 -1.503163 4 C py
104 -1.425276 4 C pz 191 -1.280264 7 N pz
Vector 47 Occ=0.000000D+00 E= 2.014672D-01
MO Center= -2.5D-01, 1.8D-01, 6.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.950323 4 C s 72 -8.535108 3 N s
159 -7.190333 6 N s 97 5.226521 4 C s
16 -4.525986 1 C py 103 -3.424067 4 C py
73 -2.493628 3 N px 43 -1.991274 2 O s
10 1.888993 1 C s 130 -1.827094 5 O s
Vector 48 Occ=0.000000D+00 E= 2.067768D-01
MO Center= 3.5D-01, -7.9D-01, 7.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
191 2.718070 7 N pz 162 -1.681139 6 N pz
17 -1.457999 1 C pz 75 1.401687 3 N pz
101 0.720104 4 C s 72 -0.645465 3 N s
46 -0.623988 2 O pz 187 -0.564973 7 N pz
189 -0.412935 7 N px 73 -0.329798 3 N px
Vector 49 Occ=0.000000D+00 E= 2.293329D-01
MO Center= -1.8D-01, 3.6D-01, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.478784 6 N s 188 -4.836036 7 N s
72 -3.294620 3 N s 74 -2.784151 3 N py
43 -2.670757 2 O s 160 -2.620093 6 N px
206 2.435934 8 H s 102 -2.222121 4 C px
68 1.883885 3 N s 15 1.740579 1 C px
Vector 50 Occ=0.000000D+00 E= 2.317283D-01
MO Center= 1.2D-02, -1.1D+00, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.734852 1 C s 159 -5.781395 6 N s
72 -4.262909 3 N s 16 4.124696 1 C py
10 3.479205 1 C s 97 3.271279 4 C s
188 -2.260786 7 N s 102 2.153752 4 C px
206 1.923487 8 H s 74 1.874112 3 N py
Vector 51 Occ=0.000000D+00 E= 2.441765D-01
MO Center= -2.7D-01, -5.4D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.164044 6 N s 101 -11.702966 4 C s
14 11.547469 1 C s 16 9.938565 1 C py
72 -8.524197 3 N s 190 -6.214496 7 N py
74 5.365822 3 N py 15 -4.128500 1 C px
10 3.375744 1 C s 226 -3.032021 10 H s
Vector 52 Occ=0.000000D+00 E= 2.515236D-01
MO Center= -5.2D-01, -4.6D-01, -1.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.641798 6 N s 188 -2.247750 7 N s
17 2.104183 1 C pz 161 -1.987667 6 N py
14 -1.655552 1 C s 46 -1.592017 2 O pz
15 -1.269106 1 C px 75 -1.247560 3 N pz
104 1.172248 4 C pz 190 -1.150980 7 N py
Vector 53 Occ=0.000000D+00 E= 2.530462D-01
MO Center= -1.9D-01, -8.2D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -8.779932 6 N s 14 8.256206 1 C s
188 7.557902 7 N s 161 6.941244 6 N py
10 5.186790 1 C s 16 5.174374 1 C py
101 -4.067130 4 C s 72 -3.831937 3 N s
15 3.598112 1 C px 190 3.163479 7 N py
Vector 54 Occ=0.000000D+00 E= 2.652633D-01
MO Center= -2.4D-01, 7.0D-01, -5.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 7.097637 7 N s 74 -4.170855 3 N py
14 -3.674423 1 C s 159 -3.318904 6 N s
10 -3.021017 1 C s 103 2.951022 4 C py
16 2.589233 1 C py 130 -1.986346 5 O s
73 1.845708 3 N px 102 -1.826644 4 C px
Vector 55 Occ=0.000000D+00 E= 2.845572D-01
MO Center= 2.5D-01, 2.5D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.776723 7 N s 226 -5.740872 10 H s
73 -4.265647 3 N px 160 3.968550 6 N px
216 -3.919514 9 H s 161 3.819327 6 N py
43 3.214752 2 O s 190 2.512636 7 N py
74 -2.135464 3 N py 14 -2.013434 1 C s
Vector 56 Occ=0.000000D+00 E= 2.968705D-01
MO Center= -2.4D-01, 8.5D-03, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.827562 3 N s 188 -12.161493 7 N s
101 8.151943 4 C s 14 -7.592777 1 C s
216 -6.406330 9 H s 161 -6.329234 6 N py
159 5.697538 6 N s 16 -4.949006 1 C py
73 -4.906361 3 N px 102 4.911872 4 C px
Vector 57 Occ=0.000000D+00 E= 3.021053D-01
MO Center= -6.6D-01, 4.3D-01, 5.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.950330 1 C s 101 -12.365333 4 C s
16 7.513309 1 C py 103 6.716551 4 C py
188 -4.754841 7 N s 206 4.284117 8 H s
130 3.712216 5 O s 161 -3.601194 6 N py
132 -3.500936 5 O py 74 3.299072 3 N py
Vector 58 Occ=0.000000D+00 E= 3.032548D-01
MO Center= -4.4D-01, 7.7D-01, -2.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.431290 1 C s 101 -3.020183 4 C s
104 2.967533 4 C pz 17 -2.910503 1 C pz
133 -2.144187 5 O pz 103 1.827295 4 C py
16 1.703666 1 C py 46 1.528055 2 O pz
72 -1.498418 3 N s 191 1.372542 7 N pz
Vector 59 Occ=0.000000D+00 E= 3.132736D-01
MO Center= -1.8D-01, 3.0D-01, -2.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -19.478493 4 C s 14 18.085672 1 C s
159 17.454121 6 N s 188 -12.297507 7 N s
103 8.338129 4 C py 97 -5.299809 4 C s
43 -4.928704 2 O s 72 3.941039 3 N s
16 2.882556 1 C py 160 -2.823974 6 N px
Vector 60 Occ=0.000000D+00 E= 3.207339D-01
MO Center= 1.0D-01, 1.2D+00, -7.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -11.525473 4 C s 14 11.463919 1 C s
159 -5.104410 6 N s 16 5.062709 1 C py
103 4.484257 4 C py 189 4.422778 7 N px
161 4.128951 6 N py 102 3.754197 4 C px
131 -3.080277 5 O px 72 2.974913 3 N s
Vector 61 Occ=0.000000D+00 E= 3.305838D-01
MO Center= 4.2D-01, 1.7D-01, 8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 39.953424 6 N s 188 -38.356220 7 N s
14 16.471203 1 C s 101 -15.045516 4 C s
190 -12.839059 7 N py 161 -8.550326 6 N py
16 7.203856 1 C py 103 7.021867 4 C py
10 5.643280 1 C s 226 -4.019478 10 H s
Vector 62 Occ=0.000000D+00 E= 3.494897D-01
MO Center= -1.4D-01, 3.3D-01, -1.2D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.916283 3 N px 160 7.094142 6 N px
101 -6.898962 4 C s 188 -5.727955 7 N s
14 5.628625 1 C s 216 5.208025 9 H s
16 4.692732 1 C py 226 -3.782903 10 H s
130 3.626153 5 O s 206 3.162576 8 H s
Vector 63 Occ=0.000000D+00 E= 3.630679D-01
MO Center= -3.7D-01, -1.2D-01, -3.0D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 30.205515 6 N s 188 -20.733140 7 N s
101 -15.455935 4 C s 14 14.014683 1 C s
16 13.328649 1 C py 72 -12.454898 3 N s
190 -11.099655 7 N py 161 -9.901682 6 N py
73 -7.333179 3 N px 130 6.702304 5 O s
Vector 64 Occ=0.000000D+00 E= 3.799717D-01
MO Center= 2.7D-01, -2.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 18.282435 7 N s 159 -13.763721 6 N s
43 -11.007584 2 O s 101 10.712912 4 C s
160 7.869877 6 N px 97 7.682491 4 C s
16 -6.728019 1 C py 161 6.645054 6 N py
14 -5.333702 1 C s 226 -5.004959 10 H s
Vector 65 Occ=0.000000D+00 E= 3.926608D-01
MO Center= -2.6D-01, -4.5D-01, 4.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.482647 7 N s 101 11.635508 4 C s
16 -9.260239 1 C py 159 -9.240855 6 N s
160 -8.284289 6 N px 190 7.222109 7 N py
130 -6.485160 5 O s 72 -6.221229 3 N s
10 5.942269 1 C s 14 -5.610479 1 C s
Vector 66 Occ=0.000000D+00 E= 3.944677D-01
MO Center= -7.1D-01, -3.7D-03, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.479218 2 O s 130 -7.978996 5 O s
74 7.126509 3 N py 16 5.238689 1 C py
101 -4.980017 4 C s 97 3.346934 4 C s
14 3.294926 1 C s 72 -3.273217 3 N s
188 3.248722 7 N s 132 3.012655 5 O py
Vector 67 Occ=0.000000D+00 E= 4.825367D-01
MO Center= -3.7D-01, 9.0D-02, -3.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.538498 6 N s 101 -8.698910 4 C s
216 -6.438213 9 H s 188 -6.044045 7 N s
73 -5.314868 3 N px 14 5.101916 1 C s
16 5.097245 1 C py 130 4.287941 5 O s
97 -3.682786 4 C s 12 3.448610 1 C py
Vector 68 Occ=0.000000D+00 E= 5.056212D-01
MO Center= -1.2D-01, 2.7D-01, -1.7D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 16.643572 6 N s 188 -13.329811 7 N s
97 -12.109584 4 C s 101 -9.644140 4 C s
10 7.736759 1 C s 14 7.740982 1 C s
190 -5.573411 7 N py 74 4.133860 3 N py
130 4.056373 5 O s 161 -3.872725 6 N py
Vector 69 Occ=0.000000D+00 E= 5.268062D-01
MO Center= -2.4D-01, -5.8D-01, 5.5D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.775404 1 C s 159 4.603071 6 N s
97 -4.536616 4 C s 188 -2.783655 7 N s
206 -2.702813 8 H s 16 -2.601149 1 C py
11 -2.556477 1 C px 101 2.211373 4 C s
43 -1.928908 2 O s 190 -1.914278 7 N py
Vector 70 Occ=0.000000D+00 E= 5.393371D-01
MO Center= -8.3D-02, 3.2D-02, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.207089 4 C s 159 -4.475507 6 N s
10 3.527311 1 C s 101 3.391374 4 C s
72 -3.038305 3 N s 188 2.067699 7 N s
190 1.566650 7 N py 93 -1.547767 4 C s
73 -1.443381 3 N px 11 1.294485 1 C px
Vector 71 Occ=0.000000D+00 E= 5.639676D-01
MO Center= 1.9D-02, -5.2D-01, 3.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 21.071881 1 C s 97 12.936958 4 C s
72 -7.166986 3 N s 14 7.006172 1 C s
6 -5.578472 1 C s 101 5.549048 4 C s
188 -4.715959 7 N s 43 -4.464095 2 O s
73 -4.428095 3 N px 184 -4.078403 7 N s
Vector 72 Occ=0.000000D+00 E= 5.952075D-01
MO Center= -3.1D-01, -1.7D+00, 9.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.006660 3 N s 14 -8.646585 1 C s
10 -8.450641 1 C s 68 6.468007 3 N s
16 -6.148807 1 C py 206 -5.820927 8 H s
12 -4.879485 1 C py 74 -4.871715 3 N py
216 -3.445413 9 H s 101 3.413939 4 C s
Vector 73 Occ=0.000000D+00 E= 5.990271D-01
MO Center= -3.1D-01, 1.9D-01, -2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 2.007165 7 N s 100 -1.803791 4 C pz
159 -1.561009 6 N s 13 1.248417 1 C pz
206 1.247914 8 H s 72 -1.022663 3 N s
130 -0.805313 5 O s 12 0.687410 1 C py
45 0.667988 2 O py 96 0.659643 4 C pz
Vector 74 Occ=0.000000D+00 E= 6.147124D-01
MO Center= 6.6D-01, 2.4D-03, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.855148 7 N s 72 8.138282 3 N s
14 -6.864603 1 C s 68 6.228107 3 N s
99 5.314000 4 C py 130 -5.181618 5 O s
16 -5.145757 1 C py 159 -5.135519 6 N s
226 -4.938045 10 H s 190 4.884303 7 N py
Vector 75 Occ=0.000000D+00 E= 6.314985D-01
MO Center= -5.8D-03, -2.3D-01, -1.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.819470 4 C s 159 -9.532867 6 N s
188 8.795636 7 N s 10 -8.311803 1 C s
99 -5.721113 4 C py 43 5.099194 2 O s
155 -5.040843 6 N s 160 4.870643 6 N px
93 -4.549077 4 C s 72 -4.525868 3 N s
Vector 76 Occ=0.000000D+00 E= 6.342070D-01
MO Center= -1.6D-01, -4.1D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.173469 4 C s 159 -4.211698 6 N s
188 2.831695 7 N s 10 -2.284321 1 C s
155 -2.035741 6 N s 99 -2.003422 4 C py
43 1.828863 2 O s 93 -1.704091 4 C s
72 -1.602031 3 N s 160 1.579747 6 N px
Vector 77 Occ=0.000000D+00 E= 6.607588D-01
MO Center= -3.2D-02, 6.5D-01, -2.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.768150 6 N s 97 -6.511448 4 C s
11 5.463030 1 C px 98 -5.174532 4 C px
184 -4.965135 7 N s 68 -4.736080 3 N s
102 -4.682037 4 C px 101 -4.621846 4 C s
161 4.351987 6 N py 216 4.209736 9 H s
Vector 78 Occ=0.000000D+00 E= 6.648142D-01
MO Center= -2.1D-01, 2.1D-01, -3.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.152211 3 N s 159 -6.805050 6 N s
216 -6.052923 9 H s 226 4.248515 10 H s
97 -3.832929 4 C s 73 -3.542532 3 N px
102 3.372063 4 C px 11 3.151907 1 C px
160 -2.294642 6 N px 14 -2.074759 1 C s
Vector 79 Occ=0.000000D+00 E= 7.021930D-01
MO Center= -1.1D-01, -5.7D-01, 8.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
100 -1.032679 4 C pz 26 1.024787 1 C dxz
97 -0.878354 4 C s 162 0.703970 6 N pz
104 -0.641390 4 C pz 213 0.641128 8 H pz
113 -0.634749 4 C dxz 159 -0.612623 6 N s
75 0.607166 3 N pz 115 -0.531221 4 C dyz
Vector 80 Occ=0.000000D+00 E= 7.216596D-01
MO Center= -1.3D-01, 8.6D-01, -8.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.715460 3 N s 99 6.009926 4 C py
130 -5.849021 5 O s 14 -5.703686 1 C s
16 -4.947340 1 C py 101 4.089805 4 C s
12 -3.545465 1 C py 226 3.278843 10 H s
69 3.234629 3 N px 160 -2.977460 6 N px
Vector 81 Occ=0.000000D+00 E= 7.268354D-01
MO Center= -6.4D-01, 7.6D-01, -1.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -9.322815 4 C s 72 8.877594 3 N s
97 -8.575337 4 C s 155 -6.879894 6 N s
10 -5.975754 1 C s 98 5.976112 4 C px
73 5.089508 3 N px 184 -4.479305 7 N s
130 3.814347 5 O s 103 3.534658 4 C py
Vector 82 Occ=0.000000D+00 E= 7.348998D-01
MO Center= 1.1D-01, 3.7D-01, -2.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
113 0.955335 4 C dxz 162 0.753758 6 N pz
10 0.647208 1 C s 100 -0.556809 4 C pz
101 0.538196 4 C s 156 -0.500923 6 N px
155 0.497109 6 N s 233 -0.497772 10 H pz
104 -0.463712 4 C pz 223 0.451115 9 H pz
Vector 83 Occ=0.000000D+00 E= 7.412364D-01
MO Center= -9.0D-02, -7.7D-01, 9.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.144962 1 C s 101 -9.584026 4 C s
99 -5.444906 4 C py 12 -4.767228 1 C py
184 4.504800 7 N s 43 -4.320067 2 O s
130 3.201208 5 O s 70 -2.933786 3 N py
161 2.888652 6 N py 39 -2.793721 2 O s
Vector 84 Occ=0.000000D+00 E= 7.748719D-01
MO Center= -1.6D-02, 5.3D-01, 2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.566956 6 N s 75 -0.922426 3 N pz
68 -0.883981 3 N s 113 -0.839020 4 C dxz
160 -0.726766 6 N px 162 0.716808 6 N pz
98 -0.691379 4 C px 71 0.635765 3 N pz
158 -0.580395 6 N pz 11 -0.491778 1 C px
Vector 85 Occ=0.000000D+00 E= 7.769894D-01
MO Center= 5.4D-01, -1.5D-01, 7.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 9.230764 6 N s 155 -6.472040 6 N s
68 -4.722340 3 N s 188 4.118726 7 N s
73 -3.701209 3 N px 11 -3.678905 1 C px
160 -3.601702 6 N px 72 -3.148665 3 N s
101 -3.162115 4 C s 216 -2.691652 9 H s
Vector 86 Occ=0.000000D+00 E= 8.265618D-01
MO Center= 6.7D-01, 2.1D-01, 1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.355503 4 C s 188 9.860074 7 N s
159 -8.538262 6 N s 10 7.666282 1 C s
68 -6.246326 3 N s 43 -5.772797 2 O s
161 5.230157 6 N py 160 4.884538 6 N px
226 -4.888692 10 H s 156 3.819317 6 N px
Vector 87 Occ=0.000000D+00 E= 8.349648D-01
MO Center= 3.5D-01, -1.9D-01, 4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 1.731589 7 N s 159 -1.311713 6 N s
187 1.311286 7 N pz 10 1.260148 1 C s
97 1.234748 4 C s 191 -1.184614 7 N pz
162 1.166837 6 N pz 184 -1.060727 7 N s
71 -0.967899 3 N pz 161 0.824800 6 N py
Vector 88 Occ=0.000000D+00 E= 8.382541D-01
MO Center= -5.4D-02, -1.2D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 13.453885 7 N s 68 12.129622 3 N s
72 -9.166197 3 N s 159 -8.903560 6 N s
184 -6.433003 7 N s 10 -4.746380 1 C s
99 -3.941309 4 C py 130 3.883852 5 O s
73 -3.550564 3 N px 14 -3.293442 1 C s
Vector 89 Occ=0.000000D+00 E= 8.491483D-01
MO Center= 4.2D-01, -1.8D-01, 7.9D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.099625 6 N s 188 -14.805610 7 N s
14 9.954385 1 C s 10 8.976046 1 C s
101 -8.592080 4 C s 160 -7.970028 6 N px
155 -7.683861 6 N s 72 -6.851363 3 N s
73 -6.558240 3 N px 68 6.119517 3 N s
Vector 90 Occ=0.000000D+00 E= 8.596174D-01
MO Center= 5.4D-01, -1.5D-01, 7.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.722986 6 N s 188 -7.265957 7 N s
101 -4.051046 4 C s 14 3.503825 1 C s
97 -3.154217 4 C s 68 2.763796 3 N s
155 -2.559743 6 N s 160 -2.339322 6 N px
161 -2.110633 6 N py 184 1.695238 7 N s
Vector 91 Occ=0.000000D+00 E= 8.714113D-01
MO Center= -3.9D-01, -5.1D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 10.981619 7 N s 101 9.456812 4 C s
159 -9.302596 6 N s 184 -8.208929 7 N s
14 -8.062853 1 C s 68 -7.944650 3 N s
10 7.757121 1 C s 16 -5.333257 1 C py
73 -5.169757 3 N px 190 4.552003 7 N py
Vector 92 Occ=0.000000D+00 E= 8.853661D-01
MO Center= -3.4D-01, -1.1D+00, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.009034 1 C dxz 213 -0.804255 8 H pz
71 -0.636238 3 N pz 191 0.556794 7 N pz
162 -0.537510 6 N pz 17 -0.518613 1 C pz
223 0.511680 9 H pz 187 -0.442944 7 N pz
104 0.407721 4 C pz 158 0.373461 6 N pz
Vector 93 Occ=0.000000D+00 E= 9.238668D-01
MO Center= 1.9D-01, -3.6D-01, 1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 14.124855 6 N s 159 -9.147708 6 N s
101 8.458778 4 C s 184 -7.381921 7 N s
14 -7.009680 1 C s 16 -6.968785 1 C py
43 -6.710783 2 O s 97 -5.175542 4 C s
188 5.072896 7 N s 72 4.631344 3 N s
Vector 94 Occ=0.000000D+00 E= 9.525016D-01
MO Center= -3.6D-01, -1.9D-01, -6.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 17.489350 7 N s 10 -8.917103 1 C s
11 -7.170701 1 C px 43 -6.216740 2 O s
12 -5.941141 1 C py 68 5.951326 3 N s
97 -5.381983 4 C s 72 4.839033 3 N s
185 -4.119952 7 N px 155 -3.710478 6 N s
Vector 95 Occ=0.000000D+00 E= 9.565493D-01
MO Center= 2.9D-01, -1.5D-01, 1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.340983 7 N s 188 -3.148833 7 N s
159 2.840428 6 N s 155 -2.069313 6 N s
11 -1.588360 1 C px 71 1.416337 3 N pz
158 -1.412235 6 N pz 43 -1.376308 2 O s
130 1.365038 5 O s 161 -1.362657 6 N py
Vector 96 Occ=0.000000D+00 E= 9.731273D-01
MO Center= 4.9D-01, -1.2D-01, 9.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 18.569557 6 N s 188 -17.442935 7 N s
155 -11.707790 6 N s 10 8.355191 1 C s
99 -8.066309 4 C py 14 7.118244 1 C s
68 -6.779656 3 N s 130 6.666034 5 O s
190 -6.664143 7 N py 101 -6.525697 4 C s
Vector 97 Occ=0.000000D+00 E= 1.019475D+00
MO Center= -3.4D-01, -7.0D-01, 4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -6.494951 7 N s 10 6.314425 1 C s
69 -5.548447 3 N px 97 5.250572 4 C s
159 -4.171814 6 N s 68 -4.007247 3 N s
99 -3.095153 4 C py 101 2.926846 4 C s
39 -2.891722 2 O s 155 -2.708214 6 N s
Vector 98 Occ=0.000000D+00 E= 1.028973D+00
MO Center= -1.9D-02, 1.8D-01, 2.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.331532 1 C dyz 158 -1.035131 6 N pz
71 -1.013041 3 N pz 115 0.926334 4 C dyz
187 0.557566 7 N pz 156 0.540544 6 N px
100 0.520356 4 C pz 13 0.507632 1 C pz
162 0.441059 6 N pz 191 -0.442998 7 N pz
Vector 99 Occ=0.000000D+00 E= 1.053578D+00
MO Center= -1.0D-01, 1.7D+00, -1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.580799 4 C py 130 -6.291761 5 O s
126 -5.191271 5 O s 101 -4.764928 4 C s
14 4.382212 1 C s 128 4.103049 5 O py
159 4.044357 6 N s 68 3.574844 3 N s
103 3.449725 4 C py 114 3.420227 4 C dyy
Vector 100 Occ=0.000000D+00 E= 1.068395D+00
MO Center= -1.5D-02, -7.4D-02, 3.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.997201 2 O s 39 -3.893736 2 O s
97 -3.470873 4 C s 156 3.093244 6 N px
130 2.964952 5 O s 101 -2.920516 4 C s
16 2.876949 1 C py 12 2.779355 1 C py
225 -2.691598 10 H s 155 2.435686 6 N s
Vector 101 Occ=0.000000D+00 E= 1.091401D+00
MO Center= -4.7D-01, 3.8D-01, -4.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.195342 7 N s 188 2.448500 7 N s
159 -2.092625 6 N s 11 -2.009479 1 C px
156 1.631822 6 N px 97 1.499378 4 C s
115 -1.489518 4 C dyz 185 -1.403993 7 N px
69 1.366811 3 N px 68 -1.356249 3 N s
Vector 102 Occ=0.000000D+00 E= 1.100367D+00
MO Center= -6.1D-01, -7.0D-01, -8.2D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 9.194463 7 N s 184 8.172783 7 N s
101 7.102985 4 C s 159 -6.980547 6 N s
43 -6.092671 2 O s 11 -5.735279 1 C px
14 -5.209458 1 C s 16 -5.066325 1 C py
68 -4.158902 3 N s 97 4.041942 4 C s
Vector 103 Occ=0.000000D+00 E= 1.112888D+00
MO Center= -5.2D-01, -5.8D-01, 2.3D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.250891 7 N s 10 -6.638958 1 C s
97 6.091445 4 C s 101 -5.617787 4 C s
14 4.835529 1 C s 16 4.401160 1 C py
69 3.604143 3 N px 43 3.297249 2 O s
188 -3.250183 7 N s 156 2.917768 6 N px
Vector 104 Occ=0.000000D+00 E= 1.158399D+00
MO Center= -7.9D-01, -1.4D+00, 6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.917752 2 O pz 17 1.311056 1 C pz
46 -1.247279 2 O pz 71 1.184379 3 N pz
115 0.851579 4 C dyz 100 -0.687544 4 C pz
104 -0.687044 4 C pz 133 0.676943 5 O pz
26 0.669991 1 C dxz 38 -0.673135 2 O pz
Vector 105 Occ=0.000000D+00 E= 1.171431D+00
MO Center= -3.2D-01, 7.3D-01, -7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.188410 2 O s 97 6.032811 4 C s
68 -5.084311 3 N s 126 4.840176 5 O s
12 3.818796 1 C py 99 -3.606009 4 C py
69 -3.128952 3 N px 226 -2.573177 10 H s
160 2.379053 6 N px 156 2.214198 6 N px
Vector 106 Occ=0.000000D+00 E= 1.199690D+00
MO Center= -2.8D-01, 1.7D+00, -1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.690619 5 O pz 71 1.412598 3 N pz
104 1.244390 4 C pz 133 -1.183773 5 O pz
10 1.075879 1 C s 184 -1.023644 7 N s
100 -0.893350 4 C pz 158 0.782168 6 N pz
26 0.739524 1 C dxz 125 -0.734751 5 O pz
Vector 107 Occ=0.000000D+00 E= 1.206226D+00
MO Center= -2.1D-01, 2.1D-01, -6.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.992503 4 C s 184 8.548225 7 N s
68 -8.224077 3 N s 155 -7.133664 6 N s
11 -6.830309 1 C px 72 -5.134780 3 N s
188 4.898294 7 N s 10 -3.898184 1 C s
126 -3.839215 5 O s 159 -3.008674 6 N s
Vector 108 Occ=0.000000D+00 E= 1.215445D+00
MO Center= -4.2D-01, 5.9D-01, -7.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.332501 3 N s 10 -8.349547 1 C s
97 -6.106733 4 C s 155 3.350196 6 N s
14 -3.312405 1 C s 11 3.202936 1 C px
72 3.082441 3 N s 12 -2.981523 1 C py
69 2.921151 3 N px 41 2.608763 2 O py
Vector 109 Occ=0.000000D+00 E= 1.238971D+00
MO Center= 1.4D-01, 3.7D-01, 4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.738608 1 C s 157 -3.699638 6 N py
184 -3.560486 7 N s 101 2.563062 4 C s
99 2.271427 4 C py 6 -1.919501 1 C s
130 -1.725107 5 O s 126 -1.670939 5 O s
68 1.649679 3 N s 29 -1.470015 1 C dzz
Vector 110 Occ=0.000000D+00 E= 1.251703D+00
MO Center= 1.5D-01, 1.7D-01, 8.3D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.774920 1 C s 97 2.169588 4 C s
72 -2.073583 3 N s 157 -2.048377 6 N py
6 -2.008693 1 C s 101 1.859108 4 C s
29 -1.814650 1 C dzz 12 1.595552 1 C py
74 1.476767 3 N py 155 -1.473278 6 N s
Vector 111 Occ=0.000000D+00 E= 1.308424D+00
MO Center= -5.4D-01, -1.9D-01, -7.0D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.880824 2 O s 126 -10.332166 5 O s
159 -8.900841 6 N s 184 -8.581306 7 N s
12 8.433129 1 C py 97 8.223179 4 C s
188 7.636957 7 N s 11 6.710604 1 C px
155 6.482880 6 N s 10 -5.990439 1 C s
Vector 112 Occ=0.000000D+00 E= 1.334251D+00
MO Center= 2.1D-02, -7.9D-02, 7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -12.848286 4 C s 10 12.095447 1 C s
12 8.618461 1 C py 159 8.644576 6 N s
188 -7.677848 7 N s 39 6.812862 2 O s
68 -6.566272 3 N s 157 4.870847 6 N py
184 4.765029 7 N s 70 4.577973 3 N py
Vector 113 Occ=0.000000D+00 E= 1.373124D+00
MO Center= 1.2D-01, 4.4D-02, 1.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.895070 4 C s 184 2.305026 7 N s
70 -1.825168 3 N py 12 -1.775652 1 C py
157 1.613876 6 N py 98 -1.505836 4 C px
188 1.367930 7 N s 161 1.199112 6 N py
43 -1.171066 2 O s 99 -1.151465 4 C py
Vector 114 Occ=0.000000D+00 E= 1.381177D+00
MO Center= 9.4D-02, 3.5D-02, 6.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 9.288136 7 N s 157 6.617894 6 N py
98 -5.403250 4 C px 12 -5.206034 1 C py
70 -4.268845 3 N py 99 -4.227604 4 C py
126 3.952581 5 O s 186 3.327018 7 N py
43 -3.139268 2 O s 39 -3.036070 2 O s
Vector 115 Occ=0.000000D+00 E= 1.429346D+00
MO Center= -1.0D-01, -1.1D+00, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.587971 1 C s 97 8.963725 4 C s
6 -6.054237 1 C s 39 5.959414 2 O s
101 4.976628 4 C s 27 -4.843278 1 C dyy
24 -4.057255 1 C dxx 29 -4.028719 1 C dzz
159 -3.623037 6 N s 184 -3.574179 7 N s
Vector 116 Occ=0.000000D+00 E= 1.437800D+00
MO Center= 5.0D-03, 4.1D-01, 3.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 10.864898 4 C py 126 -8.442119 5 O s
10 6.915116 1 C s 155 6.386464 6 N s
68 6.145516 3 N s 130 -5.537102 5 O s
69 4.382478 3 N px 97 4.348839 4 C s
184 -3.329129 7 N s 156 -2.983707 6 N px
Vector 117 Occ=0.000000D+00 E= 1.443747D+00
MO Center= -9.1D-02, -2.0D-01, -3.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 7.770968 4 C py 126 -6.311471 5 O s
155 3.842829 6 N s 130 -3.360875 5 O s
69 3.195585 3 N px 68 3.109057 3 N s
156 -2.643155 6 N px 159 2.343627 6 N s
70 2.232751 3 N py 206 1.903503 8 H s
Vector 118 Occ=0.000000D+00 E= 1.466920D+00
MO Center= -8.0D-01, 3.7D-01, -1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 5.838596 9 H s 72 -4.630230 3 N s
226 -4.240999 10 H s 73 3.739912 3 N px
160 3.152966 6 N px 98 -3.062328 4 C px
68 -3.019765 3 N s 155 2.781997 6 N s
159 2.647848 6 N s 97 2.622637 4 C s
Vector 119 Occ=0.000000D+00 E= 1.510206D+00
MO Center= -1.5D-01, 6.7D-01, -3.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 8.595853 7 N s 126 8.303409 5 O s
155 -6.750658 6 N s 99 -6.702557 4 C py
159 -5.700846 6 N s 97 5.108375 4 C s
157 4.398243 6 N py 10 -3.434384 1 C s
93 -2.999016 4 C s 114 -2.971852 4 C dyy
Vector 120 Occ=0.000000D+00 E= 1.538482D+00
MO Center= -4.5D-02, -2.8D-01, 5.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.976853 4 C s 10 5.755072 1 C s
72 -4.804982 3 N s 101 4.781335 4 C s
93 -4.209211 4 C s 73 -4.133396 3 N px
156 -3.878419 6 N px 111 -3.500996 4 C dxx
98 -3.360588 4 C px 114 -3.145238 4 C dyy
Vector 121 Occ=0.000000D+00 E= 1.558724D+00
MO Center= -2.0D-01, 4.7D-01, -2.1D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -10.016557 6 N s 97 9.368496 4 C s
126 9.279840 5 O s 188 7.665570 7 N s
70 6.867160 3 N py 99 -6.341466 4 C py
101 6.114018 4 C s 11 -5.675571 1 C px
93 -5.534129 4 C s 155 -5.333214 6 N s
Vector 122 Occ=0.000000D+00 E= 1.570338D+00
MO Center= -3.1D-01, 3.3D-01, -3.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 1.943506 6 N s 84 -1.781712 3 N dxz
70 -1.685508 3 N py 188 -1.593678 7 N s
126 -1.574769 5 O s 97 -1.491341 4 C s
115 -1.465164 4 C dyz 98 -1.391000 4 C px
14 1.376390 1 C s 10 1.345744 1 C s
Vector 123 Occ=0.000000D+00 E= 1.583749D+00
MO Center= 2.8D-02, -2.5D-01, 2.7D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.761141 4 C s 68 -3.903823 3 N s
99 -3.512197 4 C py 155 -3.247677 6 N s
10 3.083575 1 C s 72 -2.885283 3 N s
69 -2.825387 3 N px 156 2.680792 6 N px
14 2.267085 1 C s 16 1.594431 1 C py
Vector 124 Occ=0.000000D+00 E= 1.590775D+00
MO Center= -1.4D-01, -6.6D-01, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.315076 4 C s 68 -10.755310 3 N s
10 10.375728 1 C s 72 -8.152718 3 N s
99 -8.171473 4 C py 69 -7.044984 3 N px
14 6.039259 1 C s 155 -5.832954 6 N s
156 5.478737 6 N px 24 -3.604544 1 C dxx
Vector 125 Occ=0.000000D+00 E= 1.608177D+00
MO Center= 3.6D-01, 3.0D-01, 1.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.036784 4 C s 99 -7.550491 4 C py
156 7.145840 6 N px 155 -6.293869 6 N s
126 5.769212 5 O s 188 5.629934 7 N s
10 -5.157041 1 C s 160 5.159836 6 N px
225 -5.173914 10 H s 226 -5.074748 10 H s
Vector 126 Occ=0.000000D+00 E= 1.650544D+00
MO Center= 4.4D-02, -8.3D-02, 5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.916418 3 N s 155 -6.477610 6 N s
184 -5.691472 7 N s 69 4.833932 3 N px
11 4.267338 1 C px 156 4.117555 6 N px
10 -3.220735 1 C s 101 -3.182945 4 C s
126 -3.111693 5 O s 64 -2.966932 3 N s
Vector 127 Occ=0.000000D+00 E= 1.714351D+00
MO Center= 6.2D-01, 1.1D-01, 9.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
202 1.550692 7 N dyz 173 1.441006 6 N dyz
171 1.389918 6 N dxz 187 1.281945 7 N pz
155 1.017235 6 N s 158 -1.006280 6 N pz
200 -0.901230 7 N dxz 99 0.764096 4 C py
13 -0.670470 1 C pz 97 -0.667927 4 C s
Vector 128 Occ=0.000000D+00 E= 1.733023D+00
MO Center= -1.4D-01, 1.4D+00, -1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.377367 3 N s 12 -6.618580 1 C py
69 5.895099 3 N px 39 -4.244450 2 O s
10 -4.113751 1 C s 72 3.797602 3 N s
156 -3.563833 6 N px 97 -3.494100 4 C s
184 3.480488 7 N s 215 3.074766 9 H s
Vector 129 Occ=0.000000D+00 E= 1.827733D+00
MO Center= 1.5D-01, 2.7D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.185732 3 N s 97 -7.854676 4 C s
10 -5.165514 1 C s 159 4.503182 6 N s
70 -3.357349 3 N py 98 -2.998566 4 C px
184 3.000693 7 N s 155 2.916674 6 N s
188 -2.625401 7 N s 69 2.592959 3 N px
Vector 130 Occ=0.000000D+00 E= 1.846999D+00
MO Center= -4.6D-01, -1.2D-01, -1.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.415976 4 C s 113 -1.354837 4 C dxz
55 1.167195 2 O dxz 142 1.091601 5 O dxz
68 -0.992846 3 N s 155 -0.910683 6 N s
173 0.762108 6 N dyz 57 -0.702127 2 O dyz
71 -0.678132 3 N pz 10 0.613142 1 C s
Vector 131 Occ=0.000000D+00 E= 1.887654D+00
MO Center= -4.9D-03, 4.6D-02, 3.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 12.623632 7 N s 10 -10.200678 1 C s
68 7.821419 3 N s 14 -5.714492 1 C s
69 5.570238 3 N px 11 -4.773847 1 C px
101 4.727305 4 C s 12 -4.426331 1 C py
97 -4.001389 4 C s 185 -3.992596 7 N px
Vector 132 Occ=0.000000D+00 E= 1.944218D+00
MO Center= 3.8D-01, -5.6D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 20.241051 7 N s 155 -9.616955 6 N s
186 6.288291 7 N py 157 5.488254 6 N py
10 -5.019707 1 C s 99 -4.507173 4 C py
97 4.046087 4 C s 188 -4.027452 7 N s
14 3.919103 1 C s 180 -3.769986 7 N s
Vector 133 Occ=0.000000D+00 E= 1.963650D+00
MO Center= -6.1D-02, 1.3D-01, 1.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 16.165982 3 N s 155 6.504297 6 N s
87 -2.764715 3 N dzz 97 -2.586276 4 C s
12 -2.515314 1 C py 72 -2.482327 3 N s
215 -2.329266 9 H s 64 -2.117746 3 N s
27 -2.025681 1 C dyy 159 -2.013605 6 N s
Vector 134 Occ=0.000000D+00 E= 2.012746D+00
MO Center= 2.1D-01, -6.3D-02, 7.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -11.126569 7 N s 155 10.139593 6 N s
11 5.584357 1 C px 185 4.749486 7 N px
98 -3.140456 4 C px 156 -2.796824 6 N px
68 2.755063 3 N s 10 2.358799 1 C s
24 2.297298 1 C dxx 188 -2.176198 7 N s
Vector 135 Occ=0.000000D+00 E= 2.019768D+00
MO Center= -1.9D-01, -3.4D-01, 2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.048363 7 N s 155 -2.274350 6 N s
113 1.639655 4 C dxz 26 -1.606434 1 C dxz
86 1.438889 3 N dyz 55 1.157007 2 O dxz
28 1.078951 1 C dyz 173 -1.082129 6 N dyz
202 -1.071592 7 N dyz 11 -1.014661 1 C px
Vector 136 Occ=0.000000D+00 E= 2.048054D+00
MO Center= 2.7D-01, 8.2D-02, 7.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.928822 6 N s 159 -13.346138 6 N s
188 7.946674 7 N s 68 -7.065149 3 N s
101 5.270067 4 C s 72 5.216916 3 N s
14 -4.148451 1 C s 160 4.145592 6 N px
225 -3.984725 10 H s 73 3.902657 3 N px
Vector 137 Occ=0.000000D+00 E= 2.053523D+00
MO Center= -4.6D-01, -8.9D-01, 4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.147483 6 N s 159 -5.112377 6 N s
188 3.212283 7 N s 68 -2.882479 3 N s
28 2.109012 1 C dyz 160 1.988309 6 N px
101 1.849031 4 C s 72 1.652683 3 N s
57 1.635140 2 O dyz 161 1.616462 6 N py
Vector 138 Occ=0.000000D+00 E= 2.118557D+00
MO Center= 1.6D-01, -3.5D-01, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.707990 3 N s 10 -4.550473 1 C s
99 3.565842 4 C py 157 -3.216614 6 N py
159 -3.232008 6 N s 186 -3.141588 7 N py
155 2.893779 6 N s 188 2.689598 7 N s
201 -2.608410 7 N dyy 185 -2.515568 7 N px
Vector 139 Occ=0.000000D+00 E= 2.146298D+00
MO Center= 8.6D-02, 1.5D-01, 3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 6.701939 9 H s 72 6.056184 3 N s
184 5.385255 7 N s 159 5.268768 6 N s
188 -5.205128 7 N s 225 5.016894 10 H s
114 4.839517 4 C dyy 39 -4.727031 2 O s
126 -4.089849 5 O s 82 -3.795434 3 N dxx
Vector 140 Occ=0.000000D+00 E= 2.176526D+00
MO Center= -2.5D-01, -4.6D-01, 6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.162123 2 O s 68 4.456209 3 N s
205 -4.333554 8 H s 114 3.839043 4 C dyy
25 -3.505693 1 C dxy 184 3.472774 7 N s
40 3.257807 2 O px 27 -3.190883 1 C dyy
225 2.931641 10 H s 10 -2.739650 1 C s
Vector 141 Occ=0.000000D+00 E= 2.207354D+00
MO Center= -1.5D-01, 1.3D+00, -1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 2.720050 4 C dyz 184 2.038466 7 N s
144 2.001446 5 O dyz 129 -1.298892 5 O pz
188 -1.216235 7 N s 171 -0.929913 6 N dxz
28 0.878920 1 C dyz 26 0.757007 1 C dxz
155 -0.739158 6 N s 158 0.680961 6 N pz
Vector 142 Occ=0.000000D+00 E= 2.210958D+00
MO Center= 1.4D-01, -8.3D-01, 1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 13.892914 7 N s 188 -8.003308 7 N s
155 -6.507329 6 N s 159 4.084022 6 N s
68 -3.795697 3 N s 14 3.752943 1 C s
180 -3.675543 7 N s 25 3.408938 1 C dxy
203 -3.051448 7 N dzz 101 -2.879734 4 C s
Vector 143 Occ=0.000000D+00 E= 2.245400D+00
MO Center= 3.6D-01, -1.8D-01, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 8.426109 7 N s 184 -4.887694 7 N s
215 2.940325 9 H s 14 -2.873605 1 C s
43 -2.638365 2 O s 130 -2.639499 5 O s
225 2.614371 10 H s 12 -2.582824 1 C py
99 2.231425 4 C py 155 -2.222485 6 N s
Vector 144 Occ=0.000000D+00 E= 2.386612D+00
MO Center= 1.4D-01, 5.3D-01, 1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.497921 6 N s 188 -5.363194 7 N s
155 -5.325904 6 N s 39 -4.911928 2 O s
225 -4.354411 10 H s 112 4.062637 4 C dxy
169 3.908473 6 N dxx 72 -3.787153 3 N s
10 3.585481 1 C s 151 3.552609 6 N s
Vector 145 Occ=0.000000D+00 E= 2.411745D+00
MO Center= -5.1D-01, -1.0D+00, 6.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
205 5.354127 8 H s 215 -4.844360 9 H s
69 -3.400170 3 N px 82 3.412203 3 N dxx
68 -3.338692 3 N s 155 -3.317181 6 N s
39 -3.034663 2 O s 159 2.958033 6 N s
41 2.756944 2 O py 70 2.604854 3 N py
Vector 146 Occ=0.000000D+00 E= 2.553733D+00
MO Center= -2.4D-01, -8.6D-01, 9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.096279 2 O s 225 -3.952740 10 H s
12 3.565064 1 C py 41 3.185360 2 O py
156 2.760108 6 N px 157 2.757954 6 N py
126 2.561694 5 O s 10 -2.436902 1 C s
11 2.337425 1 C px 6 -2.313479 1 C s
Vector 147 Occ=0.000000D+00 E= 2.606381D+00
MO Center= -4.9D-01, -1.1D+00, 7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.594844 2 O s 25 -3.770979 1 C dxy
12 3.134689 1 C py 205 -2.339267 8 H s
24 -2.175122 1 C dxx 41 1.989329 2 O py
68 -1.890914 3 N s 6 -1.877071 1 C s
184 1.873242 7 N s 14 1.848498 1 C s
Vector 148 Occ=0.000000D+00 E= 2.655019D+00
MO Center= 5.2D-02, 1.1D+00, -6.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.101531 6 N s 126 3.979600 5 O s
112 3.879581 4 C dxy 25 3.446472 1 C dxy
39 -3.455579 2 O s 188 3.366457 7 N s
14 -2.936909 1 C s 101 2.806924 4 C s
12 -2.718200 1 C py 128 -2.324671 5 O py
Vector 149 Occ=0.000000D+00 E= 2.689569D+00
MO Center= -2.0D-01, 1.7D+00, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.537103 5 O s 99 -7.154138 4 C py
39 -5.993788 2 O s 128 -5.982174 5 O py
184 5.389188 7 N s 155 -4.731593 6 N s
93 -4.611464 4 C s 12 -4.461495 1 C py
114 -4.025592 4 C dyy 97 -3.127206 4 C s
Vector 150 Occ=0.000000D+00 E= 2.822600D+00
MO Center= -6.2D-01, -1.9D+00, 1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.471758 4 C s 68 -4.423170 3 N s
14 -4.267202 1 C s 16 -4.148970 1 C py
39 3.705323 2 O s 43 -3.388693 2 O s
10 3.105314 1 C s 188 2.766028 7 N s
72 2.368556 3 N s 159 -2.189902 6 N s
Vector 151 Occ=0.000000D+00 E= 2.883791D+00
MO Center= -1.9D-01, -1.7D-02, 8.5D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.384308 1 C pz 96 1.216801 4 C pz
5 -0.986426 1 C pz 92 -0.855488 4 C pz
68 0.676180 3 N s 97 -0.587228 4 C s
100 -0.576002 4 C pz 160 -0.573498 6 N px
84 -0.546024 3 N dxz 75 0.512500 3 N pz
Vector 152 Occ=0.000000D+00 E= 2.903539D+00
MO Center= -2.4D-01, 2.2D-01, -1.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 1.419175 4 C pz 9 -1.245177 1 C pz
92 -0.958678 4 C pz 5 0.858527 1 C pz
100 -0.633664 4 C pz 144 0.570322 5 O dyz
13 0.540632 1 C pz 115 0.509144 4 C dyz
57 0.445548 2 O dyz 86 -0.427781 3 N dyz
Vector 153 Occ=0.000000D+00 E= 3.096224D+00
MO Center= 4.9D-02, 5.3D-01, -4.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.258469 7 N s 69 5.021121 3 N px
215 4.963019 9 H s 225 -4.809335 10 H s
156 4.156577 6 N px 159 -4.095810 6 N s
188 2.714098 7 N s 11 -2.541235 1 C px
72 2.335044 3 N s 14 -2.224000 1 C s
Vector 154 Occ=0.000000D+00 E= 3.174647D+00
MO Center= -4.1D-01, 2.0D+00, -2.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.811982 5 O s 99 -3.915689 4 C py
155 -3.148588 6 N s 143 -2.786720 5 O dyy
140 -2.717668 5 O dxx 145 -2.717869 5 O dzz
14 2.153733 1 C s 43 -2.160911 2 O s
122 -1.974917 5 O s 130 -1.954298 5 O s
Vector 155 Occ=0.000000D+00 E= 3.234387D+00
MO Center= -8.1D-01, -1.3D+00, 4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.647245 2 O s 126 -5.593524 5 O s
184 -3.598657 7 N s 12 3.082936 1 C py
43 -2.814600 2 O s 53 -2.430018 2 O dxx
56 -2.354460 2 O dyy 58 -2.299323 2 O dzz
188 2.262667 7 N s 99 1.930350 4 C py
Vector 156 Occ=0.000000D+00 E= 3.248553D+00
MO Center= -1.7D-01, -2.2D-01, 3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.678834 2 O s 20 -1.488848 1 C dxz
126 -1.165638 5 O s 26 0.937938 1 C dxz
184 -0.871568 7 N s 99 0.843765 4 C py
107 0.794829 4 C dxz 109 0.720465 4 C dyz
155 0.694520 6 N s 43 -0.633659 2 O s
Vector 157 Occ=0.000000D+00 E= 3.270538D+00
MO Center= -2.3D-01, 1.2D-01, -5.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.478883 2 O s 184 -2.077936 7 N s
99 1.458735 4 C py 72 1.443748 3 N s
155 1.446617 6 N s 69 1.383426 3 N px
126 -1.306368 5 O s 22 -1.288829 1 C dyz
114 -1.222897 4 C dyy 157 -1.076287 6 N py
Vector 158 Occ=0.000000D+00 E= 3.293157D+00
MO Center= -1.3D-01, 4.3D-01, -2.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.150328 7 N s 72 -4.172896 3 N s
99 -4.140362 4 C py 39 -3.990005 2 O s
69 -3.625325 3 N px 155 -3.639821 6 N s
68 -3.342295 3 N s 114 3.088850 4 C dyy
126 3.090125 5 O s 156 2.971912 6 N px
Vector 159 Occ=0.000000D+00 E= 3.322359D+00
MO Center= -2.1D-01, 2.9D-01, -3.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.402636 7 N s 99 -1.679284 4 C py
155 -1.569703 6 N s 72 -1.341421 3 N s
126 1.320745 5 O s 39 -1.283146 2 O s
157 1.251968 6 N py 68 -1.227962 3 N s
107 1.222980 4 C dxz 156 1.181443 6 N px
Vector 160 Occ=0.000000D+00 E= 3.398016D+00
MO Center= -2.6D-01, 4.8D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.564101 4 C s 68 -4.046478 3 N s
155 -3.433559 6 N s 99 -3.310437 4 C py
184 3.161925 7 N s 10 -2.157063 1 C s
11 -2.079878 1 C px 159 -1.641622 6 N s
130 1.579626 5 O s 95 1.477500 4 C py
Vector 161 Occ=0.000000D+00 E= 3.435323D+00
MO Center= -1.7D-01, 4.3D-01, -3.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.510821 4 C dyz 115 -1.309316 4 C dyz
22 1.078390 1 C dyz 28 -1.079770 1 C dyz
26 -0.772775 1 C dxz 20 0.606860 1 C dxz
113 0.326654 4 C dxz 107 -0.318435 4 C dxz
42 -0.313618 2 O pz 10 -0.308978 1 C s
Vector 162 Occ=0.000000D+00 E= 3.450654D+00
MO Center= -7.8D-02, 5.2D-02, 1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.597508 7 N s 10 -3.719422 1 C s
155 -3.714873 6 N s 126 3.585477 5 O s
11 -1.978556 1 C px 98 1.892133 4 C px
114 -1.876195 4 C dyy 159 1.872246 6 N s
99 -1.772363 4 C py 68 1.700465 3 N s
Vector 163 Occ=0.000000D+00 E= 3.465043D+00
MO Center= -3.1D-01, 1.5D-01, -2.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.065174 4 C s 10 2.901591 1 C s
155 -2.843442 6 N s 156 2.504255 6 N px
39 1.975879 2 O s 225 -1.872107 10 H s
12 1.592621 1 C py 112 -1.571634 4 C dxy
72 -1.491562 3 N s 98 1.369077 4 C px
Vector 164 Occ=0.000000D+00 E= 3.529092D+00
MO Center= -2.4D-01, 3.8D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.739848 3 N s 97 -2.772950 4 C s
69 2.335494 3 N px 112 -2.341567 4 C dxy
99 2.230344 4 C py 94 2.125565 4 C px
98 1.917491 4 C px 70 1.767330 3 N py
27 -1.631445 1 C dyy 72 1.389213 3 N s
Vector 165 Occ=0.000000D+00 E= 3.572830D+00
MO Center= -1.6D-02, 1.6D-01, 1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.171639 3 N s 155 4.104278 6 N s
69 3.530437 3 N px 68 3.051763 3 N s
215 2.985465 9 H s 126 -2.828399 5 O s
10 -2.784185 1 C s 99 2.668742 4 C py
112 -2.227014 4 C dxy 184 -2.130832 7 N s
Vector 166 Occ=0.000000D+00 E= 3.623073D+00
MO Center= -1.7D-01, -3.7D-01, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.563790 1 C s 97 -3.203370 4 C s
70 2.973293 3 N py 99 2.174754 4 C py
215 1.958201 9 H s 184 1.658977 7 N s
7 -1.629850 1 C px 69 1.544418 3 N px
12 1.510147 1 C py 29 -1.443607 1 C dzz
Vector 167 Occ=0.000000D+00 E= 3.666924D+00
MO Center= 1.3D-01, -9.8D-02, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.812384 2 O s 184 -4.593210 7 N s
159 3.959504 6 N s 10 3.595679 1 C s
188 -3.456973 7 N s 126 -3.293768 5 O s
155 3.122389 6 N s 25 -3.096790 1 C dxy
12 2.967395 1 C py 185 2.160533 7 N px
Vector 168 Occ=0.000000D+00 E= 3.682600D+00
MO Center= 9.2D-02, 1.3D-01, 2.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.374909 1 C s 184 -4.008067 7 N s
159 3.393345 6 N s 188 -3.075277 7 N s
126 -2.971752 5 O s 39 2.630206 2 O s
155 2.390008 6 N s 12 2.298852 1 C py
215 -1.874181 9 H s 25 -1.834459 1 C dxy
Vector 169 Occ=0.000000D+00 E= 3.709260D+00
MO Center= -1.9D-01, -7.1D-02, 7.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.869249 2 O s 10 -2.445065 1 C s
8 2.235947 1 C py 25 -2.114483 1 C dxy
97 -2.030911 4 C s 68 -1.741824 3 N s
184 -1.588168 7 N s 215 1.535784 9 H s
126 1.417743 5 O s 85 -1.381768 3 N dyy
Vector 170 Occ=0.000000D+00 E= 3.788872D+00
MO Center= -2.3D-01, -2.4D+00, 2.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 1.172234 8 H pz 213 -0.691530 8 H pz
26 0.612523 1 C dxz 69 -0.461951 3 N px
68 -0.458918 3 N s 10 0.383135 1 C s
97 0.381284 4 C s 126 0.316560 5 O s
99 -0.314557 4 C py 184 -0.306226 7 N s
Vector 171 Occ=0.000000D+00 E= 3.794431D+00
MO Center= -6.0D-01, 1.5D-01, -5.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.941938 3 N s 10 -0.849110 1 C s
220 0.804675 9 H pz 115 0.774913 4 C dyz
69 0.704461 3 N px 67 0.684318 3 N pz
12 -0.640838 1 C py 99 0.575434 4 C py
154 0.577972 6 N pz 84 0.568357 3 N dxz
Vector 172 Occ=0.000000D+00 E= 3.836204D+00
MO Center= -1.1D-01, 3.7D-02, 4.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.428539 3 N s 97 -5.787530 4 C s
99 5.468623 4 C py 155 4.971245 6 N s
69 4.768699 3 N px 126 -4.552547 5 O s
10 -4.143540 1 C s 72 3.855706 3 N s
156 -3.036503 6 N px 12 -2.577095 1 C py
Vector 173 Occ=0.000000D+00 E= 3.934990D+00
MO Center= 3.1D-01, 3.6D-01, 2.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.893182 7 N s 97 2.901058 4 C s
39 -2.647061 2 O s 10 -2.391270 1 C s
188 2.210047 7 N s 12 -2.113218 1 C py
111 -1.918826 4 C dxx 226 -1.738062 10 H s
11 -1.725685 1 C px 93 -1.697621 4 C s
Vector 174 Occ=0.000000D+00 E= 3.959711D+00
MO Center= 1.0D+00, -2.7D-02, 1.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.577282 4 C s 184 1.271184 7 N s
99 -1.121516 4 C py 183 -1.085190 7 N pz
155 -1.027034 6 N s 156 0.917916 6 N px
126 0.877007 5 O s 179 0.861616 7 N pz
157 0.845152 6 N py 225 -0.743071 10 H s
Vector 175 Occ=0.000000D+00 E= 4.057830D+00
MO Center= -8.5D-01, 6.6D-02, -8.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 -1.265128 3 N pz 67 1.196608 3 N pz
63 -0.937270 3 N pz 220 -0.681603 9 H pz
183 0.632273 7 N pz 223 0.506914 9 H pz
13 0.502577 1 C pz 187 -0.493637 7 N pz
179 -0.484044 7 N pz 115 -0.372857 4 C dyz
Vector 176 Occ=0.000000D+00 E= 4.059117D+00
MO Center= -3.4D-01, -1.1D+00, 9.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.358419 3 N s 155 2.511589 6 N s
184 -2.496128 7 N s 12 -2.257922 1 C py
70 -2.033599 3 N py 99 2.017996 4 C py
39 -1.959132 2 O s 11 1.942255 1 C px
69 1.762916 3 N px 188 -1.552990 7 N s
Vector 177 Occ=0.000000D+00 E= 4.079648D+00
MO Center= 1.4D-01, -7.1D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.868920 1 C dxy 184 1.821963 7 N s
226 -1.634512 10 H s 39 -1.616789 2 O s
68 -1.493583 3 N s 156 1.410076 6 N px
155 -1.377145 6 N s 10 1.265059 1 C s
216 1.161769 9 H s 160 1.098519 6 N px
Vector 178 Occ=0.000000D+00 E= 4.103600D+00
MO Center= 7.3D-01, 1.6D-01, 1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.485711 3 N s 155 1.240816 6 N s
158 -1.152770 6 N pz 154 1.095296 6 N pz
97 -0.972476 4 C s 99 0.951248 4 C py
156 -0.919374 6 N px 150 -0.839211 6 N pz
183 -0.831309 7 N pz 12 -0.669322 1 C py
Vector 179 Occ=0.000000D+00 E= 4.137971D+00
MO Center= 4.0D-01, 3.7D-01, 3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.818280 7 N s 157 2.796559 6 N py
98 -2.431663 4 C px 39 -2.415483 2 O s
12 -2.211554 1 C py 70 -1.767869 3 N py
25 1.715883 1 C dxy 156 -1.545346 6 N px
186 1.496038 7 N py 159 1.415207 6 N s
Vector 180 Occ=0.000000D+00 E= 4.194689D+00
MO Center= -6.0D-01, -1.1D+00, 5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.671094 7 N s 99 3.606916 4 C py
68 3.457696 3 N s 155 3.152105 6 N s
159 2.922005 6 N s 126 -2.723264 5 O s
188 -2.610758 7 N s 97 -2.564652 4 C s
10 1.828103 1 C s 72 1.653994 3 N s
Vector 181 Occ=0.000000D+00 E= 4.225956D+00
MO Center= 4.7D-01, 1.6D-01, 7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.513391 6 N s 68 2.751928 3 N s
184 2.293438 7 N s 159 -2.110680 6 N s
93 -2.091569 4 C s 111 -1.949235 4 C dxx
114 -1.923108 4 C dyy 101 1.886690 4 C s
69 1.716951 3 N px 156 -1.719658 6 N px
Vector 182 Occ=0.000000D+00 E= 4.332681D+00
MO Center= 4.8D-01, 2.9D-01, 6.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.904170 3 N s 97 -5.546665 4 C s
69 4.214003 3 N px 155 3.669049 6 N s
156 -3.117671 6 N px 99 2.974762 4 C py
10 -2.480838 1 C s 114 -2.345030 4 C dyy
12 -1.978874 1 C py 216 1.816055 9 H s
Vector 183 Occ=0.000000D+00 E= 4.347337D+00
MO Center= -9.4D-01, -7.3D-01, -1.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.976577 1 C px 39 2.600125 2 O s
70 -2.611590 3 N py 184 -2.441520 7 N s
114 2.285333 4 C dyy 97 2.056372 4 C s
156 1.704259 6 N px 14 -1.377162 1 C s
74 -1.324058 3 N py 206 -1.324022 8 H s
Vector 184 Occ=0.000000D+00 E= 4.867616D+00
MO Center= 7.7D-02, 3.2D-02, 4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.327412 3 N dyz 167 0.982228 6 N dyz
86 -0.890518 3 N dyz 173 -0.819523 6 N dyz
196 0.808083 7 N dyz 202 -0.712406 7 N dyz
194 0.647211 7 N dxz 200 -0.426940 7 N dxz
184 0.242060 7 N s 13 -0.222292 1 C pz
Vector 185 Occ=0.000000D+00 E= 4.899361D+00
MO Center= 1.0D+00, 8.2D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.185765 6 N dxz 194 1.059012 7 N dxz
167 -0.948068 6 N dyz 171 -0.868013 6 N dxz
200 -0.717361 7 N dxz 173 0.628971 6 N dyz
196 0.574325 7 N dyz 26 -0.455586 1 C dxz
184 -0.382295 7 N s 187 0.355360 7 N pz
Vector 186 Occ=0.000000D+00 E= 4.914918D+00
MO Center= 6.4D-01, -5.8D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 3.818191 7 N s 6 -3.241527 1 C s
24 -2.641173 1 C dxx 27 -2.132124 1 C dyy
185 -2.062266 7 N px 181 -1.951241 7 N px
7 -1.746323 1 C px 68 -1.719553 3 N s
198 1.713654 7 N dxx 11 -1.537237 1 C px
Vector 187 Occ=0.000000D+00 E= 4.950074D+00
MO Center= 6.9D-01, -6.5D-01, 1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 1.615321 7 N dyz 202 -1.217897 7 N dyz
194 -0.807605 7 N dxz 80 -0.611956 3 N dyz
200 0.593558 7 N dxz 28 0.555554 1 C dyz
86 0.542273 3 N dyz 187 -0.464988 7 N pz
158 0.451035 6 N pz 78 -0.367994 3 N dxz
Vector 188 Occ=0.000000D+00 E= 4.981183D+00
MO Center= -1.1D-02, 7.6D-02, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.437597 1 C s 97 -3.319277 4 C s
155 2.667668 6 N s 184 -2.435768 7 N s
93 1.698157 4 C s 66 -1.431302 3 N py
95 -1.348557 4 C py 39 -1.279087 2 O s
83 -1.249183 3 N dxy 186 -1.198227 7 N py
Vector 189 Occ=0.000000D+00 E= 4.992979D+00
MO Center= 3.5D-01, 3.6D-01, 5.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 1.329228 6 N dyz 173 -1.082019 6 N dyz
80 -1.064262 3 N dyz 86 0.914226 3 N dyz
10 0.790018 1 C s 165 0.706352 6 N dxz
26 -0.636954 1 C dxz 171 -0.600479 6 N dxz
115 0.568160 4 C dyz 194 0.483245 7 N dxz
Vector 190 Occ=0.000000D+00 E= 5.025615D+00
MO Center= -7.9D-01, 4.9D-02, -6.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 1.614636 3 N dxz 84 -1.462793 3 N dxz
28 0.652142 1 C dyz 115 -0.570264 4 C dyz
80 -0.557567 3 N dyz 86 0.512339 3 N dyz
38 -0.461203 2 O pz 42 0.436885 2 O pz
129 0.409591 5 O pz 34 0.383321 2 O pz
Vector 191 Occ=0.000000D+00 E= 5.071804D+00
MO Center= 5.9D-01, 3.7D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 1.326276 6 N dxz 171 -1.250080 6 N dxz
194 -1.083059 7 N dxz 200 1.085720 7 N dxz
26 0.751309 1 C dxz 78 0.636558 3 N dxz
80 0.563011 3 N dyz 84 -0.523728 3 N dxz
86 -0.518563 3 N dyz 187 -0.369863 7 N pz
Vector 192 Occ=0.000000D+00 E= 5.088092D+00
MO Center= 1.4D-01, 5.2D-01, 3.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.334356 3 N s 184 3.588179 7 N s
188 -2.499210 7 N s 97 -2.430248 4 C s
159 2.259135 6 N s 157 2.197743 6 N py
10 -2.131301 1 C s 186 1.840868 7 N py
155 -1.741044 6 N s 126 1.444537 5 O s
Vector 193 Occ=0.000000D+00 E= 5.115948D+00
MO Center= -3.1D-02, 4.1D-01, -9.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -3.285185 7 N s 10 3.121135 1 C s
155 -1.919827 6 N s 215 1.751741 9 H s
97 1.275178 4 C s 65 1.256339 3 N px
25 1.149063 1 C dxy 82 -1.037868 3 N dxx
98 0.961910 4 C px 6 -0.873318 1 C s
Vector 194 Occ=0.000000D+00 E= 5.120303D+00
MO Center= -8.8D-01, -1.8D+00, 8.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.424537 2 O pz 34 -1.156446 2 O pz
42 -0.910180 2 O pz 78 0.722038 3 N dxz
84 -0.723722 3 N dxz 46 0.447364 2 O pz
17 -0.412451 1 C pz 13 0.287096 1 C pz
28 0.269865 1 C dyz 71 -0.265540 3 N pz
Vector 195 Occ=0.000000D+00 E= 5.154478D+00
MO Center= 6.6D-01, 9.3D-02, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.505435 3 N s 170 2.187335 6 N dxy
157 -2.011963 6 N py 155 -1.935288 6 N s
101 -1.754558 4 C s 126 -1.746160 5 O s
14 1.667029 1 C s 39 1.542395 2 O s
98 1.540388 4 C px 93 1.387166 4 C s
Vector 196 Occ=0.000000D+00 E= 5.188118D+00
MO Center= -2.7D-01, 2.1D+00, -2.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 1.468308 5 O pz 121 -1.187042 5 O pz
129 -0.862014 5 O pz 171 0.515676 6 N dxz
133 0.504997 5 O pz 104 -0.481787 4 C pz
165 -0.422574 6 N dxz 84 -0.389271 3 N dxz
115 -0.329975 4 C dyz 78 0.326941 3 N dxz
Vector 197 Occ=0.000000D+00 E= 5.229490D+00
MO Center= 2.1D-01, 2.0D-02, 6.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 4.698771 7 N s 68 2.215129 3 N s
12 -1.938695 1 C py 126 1.940096 5 O s
170 -1.939987 6 N dxy 185 -1.852435 7 N px
199 -1.549206 7 N dxy 83 -1.509040 3 N dxy
11 -1.443341 1 C px 6 -1.394715 1 C s
Vector 198 Occ=0.000000D+00 E= 5.277357D+00
MO Center= 7.2D-01, -2.0D-01, 1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.006487 6 N s 184 -5.789261 7 N s
186 -2.469940 7 N py 39 2.004049 2 O s
159 -1.964428 6 N s 12 1.941334 1 C py
11 1.650219 1 C px 199 1.590716 7 N dxy
193 -1.321367 7 N dxy 99 1.276753 4 C py
Vector 199 Occ=0.000000D+00 E= 5.304957D+00
MO Center= -4.1D-01, -4.1D-02, -1.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -3.547000 6 N s 188 3.411598 7 N s
101 3.346629 4 C s 83 3.004668 3 N dxy
68 2.982336 3 N s 155 2.970342 6 N s
14 -2.897165 1 C s 99 2.286819 4 C py
93 -1.962455 4 C s 97 1.697319 4 C s
Vector 200 Occ=0.000000D+00 E= 5.330723D+00
MO Center= 4.9D-01, 2.2D-01, 8.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.104041 6 N s 184 -2.060800 7 N s
99 1.743713 4 C py 126 -1.379158 5 O s
156 -1.194406 6 N px 159 1.173965 6 N s
98 -0.999112 4 C px 112 0.978155 4 C dxy
170 -0.944390 6 N dxy 130 -0.938553 5 O s
Vector 201 Occ=0.000000D+00 E= 5.393185D+00
MO Center= -3.5D-01, 1.1D+00, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.184215 1 C s 188 -2.129422 7 N s
159 1.671310 6 N s 216 -1.380080 9 H s
14 1.326356 1 C s 73 -1.302398 3 N px
24 -1.203782 1 C dxx 6 -1.188145 1 C s
160 -1.169409 6 N px 85 1.139433 3 N dyy
Vector 202 Occ=0.000000D+00 E= 5.595252D+00
MO Center= 7.9D-01, -3.7D-01, 1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.535799 7 N s 155 -3.778103 6 N s
159 2.976219 6 N s 25 2.672507 1 C dxy
188 -2.654696 7 N s 180 -1.901414 7 N s
97 -1.767897 4 C s 101 -1.716263 4 C s
225 1.690898 10 H s 203 -1.463329 7 N dzz
Vector 203 Occ=0.000000D+00 E= 5.765571D+00
MO Center= 3.2D-02, 4.3D-01, -4.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 2.934407 7 N s 159 -2.617871 6 N s
112 -2.537911 4 C dxy 72 2.473351 3 N s
215 2.410690 9 H s 152 1.786778 6 N px
65 1.771451 3 N px 225 -1.724693 10 H s
69 1.536092 3 N px 98 1.445265 4 C px
Vector 204 Occ=0.000000D+00 E= 5.797345D+00
MO Center= 3.9D-01, 2.6D-01, 5.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.493877 4 C s 114 -1.471273 4 C dyy
159 -1.443248 6 N s 156 1.357317 6 N px
126 1.337692 5 O s 170 1.307365 6 N dxy
153 -1.212061 6 N py 112 -1.189912 4 C dxy
99 -1.161653 4 C py 98 1.135850 4 C px
Vector 205 Occ=0.000000D+00 E= 5.811798D+00
MO Center= -4.6D-01, -1.1D+00, 7.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.088701 3 N s 97 -1.921160 4 C s
184 1.834430 7 N s 12 -1.822209 1 C py
69 1.774237 3 N px 112 -1.686611 4 C dxy
10 -1.648385 1 C s 36 1.476880 2 O px
72 1.332018 3 N s 25 -1.255870 1 C dxy
Vector 206 Occ=0.000000D+00 E= 5.971623D+00
MO Center= -1.8D-01, -6.4D-01, 7.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.588386 6 N s 27 -2.185722 1 C dyy
68 1.858416 3 N s 7 1.610193 1 C px
72 1.425369 3 N s 69 1.414006 3 N px
114 -1.412527 4 C dyy 11 1.365432 1 C px
112 1.348752 4 C dxy 170 1.341277 6 N dxy
Vector 207 Occ=0.000000D+00 E= 6.023697D+00
MO Center= -8.3D-02, 3.1D-01, 2.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.825856 3 N s 215 -3.659071 9 H s
225 3.132044 10 H s 155 -2.553478 6 N s
82 2.239566 3 N dxx 159 1.972285 6 N s
170 -1.861076 6 N dxy 72 -1.843705 3 N s
156 -1.764025 6 N px 184 -1.741489 7 N s
Vector 208 Occ=0.000000D+00 E= 6.294648D+00
MO Center= -5.9D-01, -1.4D+00, 8.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
25 2.470435 1 C dxy 37 -1.983297 2 O py
8 -1.536244 1 C py 27 1.393582 1 C dyy
54 -1.365830 2 O dxy 93 1.298366 4 C s
155 -1.253278 6 N s 7 -1.230604 1 C px
101 -1.198199 4 C s 33 1.124405 2 O py
Vector 209 Occ=0.000000D+00 E= 6.598688D+00
MO Center= -3.0D-01, 1.6D+00, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 3.504100 4 C dyy 95 2.852767 4 C py
124 2.355407 5 O py 93 2.041648 4 C s
25 -1.859089 1 C dxy 143 -1.683425 5 O dyy
155 -1.667712 6 N s 126 -1.637609 5 O s
112 -1.510561 4 C dxy 128 1.478238 5 O py
Vector 210 Occ=0.000000D+00 E= 6.819661D+00
MO Center= -3.5D-01, 2.3D+00, -2.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
136 1.839830 5 O dxz 142 -0.959450 5 O dxz
113 0.480677 4 C dxz 138 0.411091 5 O dyz
134 -0.240925 5 O dxx 49 0.220577 2 O dxz
144 -0.215884 5 O dyz 139 0.200832 5 O dzz
51 -0.188271 2 O dyz 86 0.185390 3 N dyz
Vector 211 Occ=0.000000D+00 E= 6.873337D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 1.753494 2 O dxz 55 -1.060501 2 O dxz
51 -0.678382 2 O dyz 57 0.423143 2 O dyz
26 0.360647 1 C dxz 28 -0.305588 1 C dyz
136 -0.293509 5 O dxz 52 0.288930 2 O dzz
48 0.255237 2 O dxy 213 0.238223 8 H pz
Vector 212 Occ=0.000000D+00 E= 6.886896D+00
MO Center= -3.3D-01, 2.4D+00, -2.4D-01, r^2= 6.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 1.456336 4 C dyy 126 -1.022051 5 O s
134 -0.933378 5 O dxx 95 0.897954 4 C py
112 -0.879110 4 C dxy 139 0.872220 5 O dzz
93 0.694425 4 C s 159 0.674500 6 N s
99 0.669733 4 C py 124 0.670772 5 O py
Vector 213 Occ=0.000000D+00 E= 6.940181D+00
MO Center= -9.1D-01, -2.0D+00, 1.1D-01, r^2= 9.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
51 1.805050 2 O dyz 57 -1.216369 2 O dyz
49 0.754955 2 O dxz 28 -0.624169 1 C dyz
55 -0.498386 2 O dxz 26 -0.440567 1 C dxz
42 -0.337572 2 O pz 84 0.283659 3 N dxz
138 -0.260542 5 O dyz 50 0.166310 2 O dyy
Vector 214 Occ=0.000000D+00 E= 7.061663D+00
MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 8.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 1.901715 5 O dyz 144 -1.413027 5 O dyz
115 -0.999117 4 C dyz 129 0.529052 5 O pz
136 -0.324810 5 O dxz 135 -0.295858 5 O dxy
51 0.290921 2 O dyz 171 0.268041 6 N dxz
142 0.243188 5 O dxz 139 -0.240380 5 O dzz
Vector 215 Occ=0.000000D+00 E= 7.192293D+00
MO Center= -8.9D-01, -1.9D+00, 1.0D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.510144 2 O s 40 1.879897 2 O px
27 -1.648483 1 C dyy 205 -1.573661 8 H s
184 1.553338 7 N s 159 -1.091815 6 N s
47 -1.061239 2 O dxx 25 1.023051 1 C dxy
6 -1.016844 1 C s 58 -0.953293 2 O dzz
Vector 216 Occ=0.000000D+00 E= 7.282653D+00
MO Center= -3.4D-01, 2.3D+00, -2.4D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
112 2.524458 4 C dxy 135 -1.633899 5 O dxy
141 1.551165 5 O dxy 126 1.488293 5 O s
111 -0.991165 4 C dxx 128 -0.884639 5 O py
127 -0.866630 5 O px 151 0.721477 6 N s
68 0.671721 3 N s 72 -0.669534 3 N s
Vector 217 Occ=0.000000D+00 E= 7.288709D+00
MO Center= -5.5D-01, 7.1D-01, -1.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.416026 5 O s 114 -1.968645 4 C dyy
128 -1.919635 5 O py 159 -1.918525 6 N s
99 -1.798154 4 C py 184 1.560598 7 N s
39 1.437767 2 O s 111 -1.399416 4 C dxx
101 1.365247 4 C s 93 -1.183061 4 C s
Vector 218 Occ=0.000000D+00 E= 7.358374D+00
MO Center= -7.2D-01, -7.4D-01, 7.1D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.286441 2 O s 126 -5.120969 5 O s
12 2.829009 1 C py 99 2.478267 4 C py
114 2.270798 4 C dyy 128 2.151567 5 O py
24 -1.779203 1 C dxx 6 -1.684526 1 C s
184 -1.536021 7 N s 41 1.523233 2 O py
Vector 219 Occ=0.000000D+00 E= 7.455531D+00
MO Center= -9.2D-01, -1.9D+00, 9.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 3.106775 7 N s 159 -2.571053 6 N s
101 2.450201 4 C s 41 -2.428405 2 O py
54 -2.301789 2 O dxy 126 2.291432 5 O s
11 -2.154875 1 C px 14 -2.134387 1 C s
48 2.017677 2 O dxy 184 1.918836 7 N s
Vector 220 Occ=0.000000D+00 E= 8.785058D+00
MO Center= -2.7D-01, -7.0D-01, 6.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.110522 1 C s 6 5.448995 1 C s
97 4.040146 4 C s 18 -3.021255 1 C dxx
23 -3.021483 1 C dzz 21 -2.985592 1 C dyy
24 -2.908067 1 C dxx 27 -2.869913 1 C dyy
29 -2.848074 1 C dzz 93 2.072061 4 C s
Vector 221 Occ=0.000000D+00 E= 8.865341D+00
MO Center= -1.3D-01, 1.0D+00, -8.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.844019 4 C s 93 5.342170 4 C s
159 -3.627396 6 N s 188 3.202003 7 N s
114 -3.163990 4 C dyy 108 -3.000633 4 C dyy
110 -2.960715 4 C dzz 105 -2.930216 4 C dxx
116 -2.791220 4 C dzz 111 -2.743880 4 C dxx
Vector 222 Occ=0.000000D+00 E= 1.273192D+01
MO Center= 1.0D+00, -2.2D-01, 1.9D-01, r^2= 9.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 7.206236 7 N s 155 -5.966241 6 N s
188 -5.053975 7 N s 180 4.930397 7 N s
159 4.488649 6 N s 151 -3.824844 6 N s
14 2.716596 1 C s 197 -2.511070 7 N dzz
192 -2.497411 7 N dxx 195 -2.438647 7 N dyy
Vector 223 Occ=0.000000D+00 E= 1.282097D+01
MO Center= -9.8D-01, 1.7D-01, -1.0D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.739474 3 N s 64 6.414352 3 N s
81 -3.280040 3 N dzz 79 -3.234572 3 N dyy
76 -3.206939 3 N dxx 82 -3.058609 3 N dxx
85 -2.970283 3 N dyy 87 -2.829738 3 N dzz
72 -2.000400 3 N s 60 -1.886437 3 N s
Vector 224 Occ=0.000000D+00 E= 1.288416D+01
MO Center= 1.0D+00, 3.6D-02, 1.6D-01, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.349605 6 N s 151 5.220836 6 N s
180 4.604257 7 N s 184 3.946440 7 N s
166 -2.554684 6 N dyy 168 -2.510938 6 N dzz
163 -2.469756 6 N dxx 172 -2.189143 6 N dyy
195 -2.132740 7 N dyy 169 -2.119019 6 N dxx
Vector 225 Occ=0.000000D+00 E= 1.767943D+01
MO Center= -8.0D-01, -1.1D+00, 3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 6.742395 2 O s 39 5.645999 2 O s
122 3.747981 5 O s 126 3.214384 5 O s
47 -2.918610 2 O dxx 52 -2.925601 2 O dzz
50 -2.909566 2 O dyy 43 -2.469713 2 O s
56 -2.468720 2 O dyy 53 -2.432350 2 O dxx
Vector 226 Occ=0.000000D+00 E= 1.776024D+01
MO Center= -4.8D-01, 1.4D+00, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.612116 5 O s 122 6.479650 5 O s
39 -4.053577 2 O s 35 -3.586167 2 O s
99 -2.988544 4 C py 137 -2.932803 5 O dyy
134 -2.911231 5 O dxx 139 -2.918003 5 O dzz
155 -2.669929 6 N s 140 -2.616390 5 O dxx
Vector 227 Occ=0.000000D+00 E= 3.578786D+01
MO Center= -1.0D-01, 1.2D+00, -9.2D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.533006 4 C s 93 5.135362 4 C s
89 -4.547753 4 C s 159 -3.987839 6 N s
111 -3.389885 4 C dxx 116 -3.384755 4 C dzz
114 -3.277378 4 C dyy 188 3.174099 7 N s
110 -2.866064 4 C dzz 105 -2.772394 4 C dxx
Vector 228 Occ=0.000000D+00 E= 3.588410D+01
MO Center= -2.9D-01, -9.1D-01, 8.2D-02, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.896760 1 C s 6 5.307832 1 C s
2 -4.559275 1 C s 29 -3.350831 1 C dzz
27 -3.260728 1 C dyy 24 -3.189228 1 C dxx
97 3.126455 4 C s 23 -2.877316 1 C dzz
18 -2.755755 1 C dxx 21 -2.742929 1 C dyy
Vector 229 Occ=0.000000D+00 E= 5.025081D+01
MO Center= 7.1D-01, -3.5D-01, 1.6D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 5.946031 7 N s 180 4.262948 7 N s
188 -3.750891 7 N s 176 -3.549858 7 N s
68 3.300799 3 N s 155 3.114327 6 N s
151 2.567516 6 N s 201 -2.209427 7 N dyy
203 -2.149140 7 N dzz 175 2.112980 7 N s
Vector 230 Occ=0.000000D+00 E= 5.118368D+01
MO Center= 7.5D-01, 5.0D-02, 1.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.269184 6 N s 184 -6.925254 7 N s
188 5.268522 7 N s 159 -4.885192 6 N s
68 3.991449 3 N s 147 -3.222172 6 N s
151 3.136743 6 N s 180 -2.745498 7 N s
176 2.658052 7 N s 14 -2.614261 1 C s
Vector 231 Occ=0.000000D+00 E= 5.137282D+01
MO Center= -4.1D-01, 2.9D-01, -3.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.082536 3 N s 155 -4.484951 6 N s
64 4.101156 3 N s 159 4.048156 6 N s
60 -3.836111 3 N s 82 -2.911970 3 N dxx
72 -2.894468 3 N s 85 -2.725838 3 N dyy
151 -2.566293 6 N s 87 -2.544038 3 N dzz
Vector 232 Occ=0.000000D+00 E= 6.706512D+01
MO Center= -5.5D-01, 8.2D-01, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.008257 5 O s 122 4.112705 5 O s
118 -3.495706 5 O s 39 3.352756 2 O s
35 3.170586 2 O s 31 -2.576417 2 O s
117 2.187339 5 O s 140 -2.066620 5 O dxx
145 -2.062706 5 O dzz 143 -2.000948 5 O dyy
Vector 233 Occ=0.000000D+00 E= 6.741744D+01
MO Center= -7.3D-01, -5.4D-01, -1.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.019890 2 O s 126 -5.609134 5 O s
35 4.126778 2 O s 31 -3.522628 2 O s
184 -3.087315 7 N s 122 -2.864106 5 O s
99 2.641187 4 C py 118 2.590672 5 O s
155 2.496539 6 N s 30 2.193298 2 O s
center of mass
--------------
x = -0.19997845 y = 0.11199492 z = 0.02476098
moments of inertia (a.u.)
------------------
795.330776031877 -71.544164933584 -23.897804533202
-71.544164933584 249.677283343662 65.945268648453
-23.897804533202 65.945268648453 1026.258972837835
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -26.000000 -26.000000 52.000000
1 1 0 0 -0.020411 5.176399 5.176399 -10.373210
1 0 1 0 -1.805014 -3.010690 -3.010690 4.216366
1 0 0 1 0.138487 -0.634243 -0.634243 1.406973
2 2 0 0 -24.873894 -80.611988 -80.611988 136.350082
2 1 1 0 2.718639 -18.002361 -18.002361 38.723361
2 1 0 1 0.266433 -6.341987 -6.341987 12.950406
2 0 2 0 -34.379418 -222.167074 -222.167074 409.954730
2 0 1 1 0.612277 17.305364 17.305364 -33.998451
2 0 0 2 -30.246371 -17.615022 -17.615022 4.983673
Task times cpu: 76.7s wall: 76.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-169853.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 26 is plotted
max element 0.29031924607016768
Task times cpu: 1.9s wall: 1.9s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-m06-2x-169853.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 27 is plotted
max element 5.56642249839373257E-002
Task times cpu: 1.8s wall: 1.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 1.27e+04 1.27e+04 3.52e+06 9.93e+04 1.53e+05 0 0 7.11e+04
number of processes/call 1.34e+00 4.49e+00 1.91e+00 0.00e+00 0.00e+00
bytes total: 1.33e+10 9.99e+08 2.95e+09 0.00e+00 0.00e+00 5.69e+05
bytes remote: 1.14e+10 8.06e+08 2.19e+09 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 1756728 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 55
current total bytes 0 0
maximum total bytes 80120 33194936
maximum total K-bytes 81 33195
maximum total M-bytes 1 34
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, O. Villa,
Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov,
T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin,
P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari,
M. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein,
D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 5360.0s wall: 5377.1s
# MYMACHINENAME: Eric Bylaska - arrow6.emsl.pnl.gov :MYMACHINENAME
##################### end nwoutput #######################
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.