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 78697 ########################
#
# NWChemJobId: 5a087e4f49db9837a6863fd8
#
# NWChem Input Generation (tnt_submit5) - The current time is Sun Nov 12 09:00:54 2017
# - adding tag homolumoresubmitjob:25385:homolumoresubmitjob osmiles:NC(=O)CC[C@@H](C(=O)O)N:osmiles to input deck.
#
# - pubchem_synonyms = ['L-glutamine', 'glutamine', '56-85-9', 'Levoglutamide', 'L-(+)-Glutamine', 'Glutamic acid amide', 'Stimulina', 'Cebrogen', 'glumin', 'Levoglutamid', 'Glavamin', 'H-Gln-OH', 'glutamic acid 5-amide', 'L-Glutamide', '(S)-2,5-Diamino-
#
# - queue_number = 78697
# - mformula = C5H10N2O3
# - name = /srv/arrows/Projects/Work/homolumo-25385.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{ecb} ^{0} basisHZ{default}
# - smiles = NC(=O)CC[C@@H](C(=O)O)N
# - csmiles = NC(=O)CC[C@@H](C(=O)O)N
# - InChI = InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1
# - InChIKey = ZDXPYRJPNDTMRX-VKHMYHEASA-N
# - pubchem_cid = 5961
# - pubchem_smiles = C(CC(=O)N)C(C(=O)O)N
# - pubchem_iupac = (2S)-2,5-diamino-5-oxopentanoic acid
# - pubchem_synonym0 = L-glutamine
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = ecb
# - 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
#
#
#
# |
# |
# |
#
# O O N
# __
# __ \_ _ _
# \_ \_ _/ \___
# | | \_ \_ _/
# | | \___/ H
# | | H |
# | | |
# | | ___ |
# H |_| / / |
# \_ _/ \__ | / |
# \_ _/ \_ / / |
# \ __/ \__ |/ |
# O \// _________ H
# // \__ __/ \
# | \_ _/ |
# / \__ __/ \
# / \\_/ \
# / / \ \
# | |
# H ______ N / \ H
# / \
# \ / \
# |
# \ H H
# \
#
# H
#
#
#
#
#
title "swnc: ecb theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:Shirky "
#vtag= homolumoresubmitjob:25385:homolumoresubmitjob osmiles:NC(=O)CC[C@@H](C(=O)O)N:osmiles
echo
start dft-b3lyp-C5H10N2O3-78697
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
N -2.886328 1.493979 -0.143433
C -1.536475 1.347046 -0.208353
O -0.894989 1.802071 -1.146388
C -0.915158 0.598050 0.961202
C 0.610840 0.696803 1.093594
C 1.459942 -0.200376 0.170846
H 2.474731 -0.191138 0.574153
C 1.016404 -1.675718 0.283713
O 0.785329 -2.215384 1.336219
O 0.924395 -2.296240 -0.894225
N 1.524370 0.186775 -1.247405
H -3.359736 1.901598 -0.931599
H -3.433715 1.059023 0.576620
H -1.223516 -0.448757 0.897141
H -1.371488 0.977488 1.878263
H 0.857937 0.415736 2.116132
H 0.928607 1.730650 0.955311
H 1.152066 -1.593214 -1.552946
H 2.403807 0.629821 -1.470923
H 0.773465 0.834737 -1.475958
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
N library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
task dft energy ignore
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.126000 2.096000 1.576000 2.096000 2.096000 2.096000 1.172000 2.096000 1.576000 1.576000 2.126000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000 1.172000
end
task dft energy ignore
### Generating HOMO and LUMO Gaussian cube files ###
dplot
TITLE HOMO_Orbital
vectors dft-b3lyp-C5H10N2O3-78697.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
39
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-C5H10N2O3-78697.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
40
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 78697 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
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 = we29676
program = /home/bylaska/bin/nwchem
date = Sun Nov 12 09:19:03 2017
compiled = Tue_Sep_12_13:47:34_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 27881
ga revision = 10747
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-C5H10N2O3-78697.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C5H10N2O3-78697.db
status = startup
nproc = 6
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 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: ecb theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:Shirky
--------------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 N 7.0000 -2.88632351 1.49398377 -0.14344823
2 C 6.0000 -1.53647051 1.34705077 -0.20836823
3 O 8.0000 -0.89498451 1.80207577 -1.14640323
4 C 6.0000 -0.91515351 0.59805477 0.96118677
5 C 6.0000 0.61084449 0.69680777 1.09357877
6 C 6.0000 1.45994649 -0.20037123 0.17083077
7 H 1.0000 2.47473549 -0.19113323 0.57413777
8 C 6.0000 1.01640849 -1.67571323 0.28369777
9 O 8.0000 0.78533349 -2.21537923 1.33620377
10 O 8.0000 0.92439949 -2.29623523 -0.89424023
11 N 7.0000 1.52437449 0.18677977 -1.24742023
12 H 1.0000 -3.35973151 1.90160277 -0.93161423
13 H 1.0000 -3.43371051 1.05902777 0.57660477
14 H 1.0000 -1.22351151 -0.44875223 0.89712577
15 H 1.0000 -1.37148351 0.97749277 1.87824777
16 H 1.0000 0.85794149 0.41574077 2.11611677
17 H 1.0000 0.92861149 1.73065477 0.95529577
18 H 1.0000 1.15207049 -1.59320923 -1.55296123
19 H 1.0000 2.40381149 0.62982577 -1.47093823
20 H 1.0000 0.77346949 0.83474177 -1.47597323
Atomic Mass
-----------
N 14.003070
C 12.000000
O 15.994910
H 1.007825
Effective nuclear repulsion energy (a.u.) 563.0285722758
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
XYZ format geometry
-------------------
20
geometry
N -2.88632351 1.49398377 -0.14344823
C -1.53647051 1.34705077 -0.20836823
O -0.89498451 1.80207577 -1.14640323
C -0.91515351 0.59805477 0.96118677
C 0.61084449 0.69680777 1.09357877
C 1.45994649 -0.20037123 0.17083077
H 2.47473549 -0.19113323 0.57413777
C 1.01640849 -1.67571323 0.28369777
O 0.78533349 -2.21537923 1.33620377
O 0.92439949 -2.29623523 -0.89424023
N 1.52437449 0.18677977 -1.24742023
H -3.35973151 1.90160277 -0.93161423
H -3.43371051 1.05902777 0.57660477
H -1.22351151 -0.44875223 0.89712577
H -1.37148351 0.97749277 1.87824777
H 0.85794149 0.41574077 2.11611677
H 0.92861149 1.73065477 0.95529577
H 1.15207049 -1.59320923 -1.55296123
H 2.40381149 0.62982577 -1.47093823
H 0.77346949 0.83474177 -1.47597323
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 N | 2.56885 | 1.35938
3 O | 2 C | 2.31325 | 1.22412
4 C | 2 C | 2.87517 | 1.52148
5 C | 4 C | 2.90056 | 1.53491
6 C | 5 C | 2.91371 | 1.54187
7 H | 6 C | 2.06365 | 1.09203
8 C | 6 C | 2.91906 | 1.54470
9 O | 8 C | 2.27742 | 1.20516
10 O | 8 C | 2.52195 | 1.33456
11 N | 6 C | 2.78083 | 1.47155
12 H | 1 N | 1.90054 | 1.00572
13 H | 1 N | 1.89661 | 1.00364
14 H | 4 C | 2.06577 | 1.09316
15 H | 4 C | 2.06423 | 1.09234
16 H | 5 C | 2.05767 | 1.08887
17 H | 5 C | 2.06053 | 1.09038
18 H | 10 O | 1.87073 | 0.98995
19 H | 11 N | 1.90821 | 1.00978
20 H | 11 N | 1.92339 | 1.01782
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 N | 12 H | 118.28
2 C | 1 N | 13 H | 121.94
12 H | 1 N | 13 H | 118.76
1 N | 2 C | 3 O | 121.12
1 N | 2 C | 4 C | 114.96
3 O | 2 C | 4 C | 123.92
2 C | 4 C | 5 C | 116.14
2 C | 4 C | 14 H | 108.13
2 C | 4 C | 15 H | 107.68
5 C | 4 C | 14 H | 110.31
5 C | 4 C | 15 H | 108.70
14 H | 4 C | 15 H | 105.31
4 C | 5 C | 6 C | 117.29
4 C | 5 C | 16 H | 106.86
4 C | 5 C | 17 H | 109.86
6 C | 5 C | 16 H | 106.67
6 C | 5 C | 17 H | 108.38
16 H | 5 C | 17 H | 107.32
5 C | 6 C | 7 H | 106.61
5 C | 6 C | 8 C | 110.73
5 C | 6 C | 11 N | 116.60
7 H | 6 C | 8 C | 104.35
7 H | 6 C | 11 N | 108.24
8 C | 6 C | 11 N | 109.53
6 C | 8 C | 9 O | 123.13
6 C | 8 C | 10 O | 113.54
9 O | 8 C | 10 O | 123.33
8 C | 10 O | 18 H | 103.96
6 C | 11 N | 19 H | 111.52
6 C | 11 N | 20 H | 110.59
19 H | 11 N | 20 H | 108.27
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
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
NWChem DFT Module
-----------------
swnc: ecb theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:Shirky
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 : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66348E-06
Largest S eigenvalue : 6.66348E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.66D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -526.29306420
Non-variational initial energy
------------------------------
Total energy = -532.206616
1-e energy = -1833.736888
2-e energy = 738.501700
HOMO = -0.312093
LUMO = 0.010962
Time after variat. SCF: 65.4
Time prior to 1st pass: 65.4
Grid integrated density: 77.999430951830
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62249706
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -531.5764341050 -1.09D+03 2.34D-01 3.49D+00 132.7
d= 0,ls=0.0,diis 2 -531.1438055001 4.33D-01 2.14D-01 8.79D+00 201.7
d= 0,ls=0.0,diis 3 -531.9153764419 -7.72D-01 2.11D-02 5.44D-01 267.7
d= 0,ls=0.0,diis 4 -531.9478432054 -3.25D-02 1.76D-03 1.71D-01 339.3
d= 0,ls=0.0,diis 5 -531.9626825640 -1.48D-02 3.69D-04 5.37D-03 409.9
d= 0,ls=0.0,diis 6 -531.9631034602 -4.21D-04 6.23D-05 7.02D-04 480.0
Resetting Diis
d= 0,ls=0.0,diis 7 -531.9631692969 -6.58D-05 1.77D-05 5.18D-05 554.0
d= 0,ls=0.0,diis 8 -531.9631738468 -4.55D-06 1.41D-05 8.35D-06 628.0
d= 0,ls=0.0,diis 9 -531.9631714236 2.42D-06 8.64D-06 3.54D-05 700.6
d= 0,ls=0.0,diis 10 -531.9631746091 -3.19D-06 1.27D-06 4.16D-07 767.8
d= 0,ls=0.0,diis 11 -531.9631746511 -4.20D-08 2.28D-07 7.45D-09 842.0
Total DFT energy = -531.963174651108
One electron energy = -1842.044428916549
Coulomb energy = 817.641360553466
Exchange-Corr. energy = -70.588678563849
Nuclear repulsion energy = 563.028572275823
Numeric. integr. density = 78.000037905243
Total iterative time = 776.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.915902D+01
MO Center= 9.2D-01, -2.3D+00, -8.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.552694 10 O s 244 0.463258 10 O s
252 0.039332 10 O s 198 0.032727 8 C s
Vector 2 Occ=2.000000D+00 E=-1.911944D+01
MO Center= -9.0D-01, 1.8D+00, -1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552697 3 O s 60 0.463214 3 O s
68 0.044472 3 O s
Vector 3 Occ=2.000000D+00 E=-1.910631D+01
MO Center= 7.9D-01, -2.2D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552684 9 O s 215 0.463263 9 O s
223 0.045312 9 O s 198 0.028282 8 C s
Vector 4 Occ=2.000000D+00 E=-1.436099D+01
MO Center= -2.9D+00, 1.5D+00, -1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.559159 1 N s 2 0.457283 1 N s
10 0.050834 1 N s 14 -0.027151 1 N s
Vector 5 Occ=2.000000D+00 E=-1.431679D+01
MO Center= 1.5D+00, 1.9D-01, -1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559194 11 N s 273 0.457334 11 N s
281 0.052930 11 N s 285 -0.038873 11 N s
130 0.037026 5 C s 159 0.031782 6 C s
101 -0.026013 4 C s
Vector 6 Occ=2.000000D+00 E=-1.030251D+01
MO Center= -1.5D+00, 1.3D+00, -2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565273 2 C s 31 0.453051 2 C s
39 0.078797 2 C s 101 -0.030367 4 C s
14 -0.027382 1 N s 43 0.027410 2 C s
35 0.026680 2 C s
Vector 7 Occ=2.000000D+00 E=-1.029608D+01
MO Center= 1.0D+00, -1.7D+00, 2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565264 8 C s 186 0.453076 8 C s
194 0.079860 8 C s 190 0.026726 8 C s
Vector 8 Occ=2.000000D+00 E=-1.022954D+01
MO Center= 1.5D+00, -2.0D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565328 6 C s 147 0.452846 6 C s
155 0.077020 6 C s 151 0.028430 6 C s
Vector 9 Occ=2.000000D+00 E=-1.020204D+01
MO Center= -9.1D-01, 6.0D-01, 9.6D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565185 4 C s 89 0.452784 4 C s
97 0.075350 4 C s 93 0.029411 4 C s
Vector 10 Occ=2.000000D+00 E=-1.019372D+01
MO Center= 6.1D-01, 7.0D-01, 1.1D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565200 5 C s 118 0.452858 5 C s
126 0.078726 5 C s 122 0.028052 5 C s
159 0.028036 6 C s 101 -0.026445 4 C s
Vector 11 Occ=2.000000D+00 E=-1.097784D+00
MO Center= 9.4D-01, -2.0D+00, -2.0D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.411386 10 O s 219 0.246918 9 O s
252 0.248101 10 O s 190 0.233363 8 C s
244 -0.138144 10 O s 223 0.132972 9 O s
194 0.101792 8 C s 186 -0.098778 8 C s
243 -0.089584 10 O s 215 -0.083864 9 O s
Vector 12 Occ=2.000000D+00 E=-1.065433D+00
MO Center= -1.3D+00, 1.6D+00, -7.6D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.438388 3 O s 68 0.297983 3 O s
35 0.240014 2 C s 6 0.150172 1 N s
60 -0.150880 3 O s 39 0.116734 2 C s
31 -0.105358 2 C s 59 -0.097992 3 O s
67 0.081163 3 O pz 43 0.078726 2 C s
Vector 13 Occ=2.000000D+00 E=-1.016973D+00
MO Center= 9.0D-01, -2.0D+00, 4.4D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.416381 9 O s 248 -0.307796 10 O s
223 0.295600 9 O s 252 -0.195582 10 O s
215 -0.143441 9 O s 193 0.135680 8 C pz
189 0.114870 8 C pz 244 0.103319 10 O s
214 -0.093121 9 O s 190 0.090067 8 C s
Vector 14 Occ=2.000000D+00 E=-9.328584D-01
MO Center= -2.5D+00, 1.5D+00, -2.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.456168 1 N s 10 0.242175 1 N s
64 -0.213928 3 O s 2 -0.158868 1 N s
68 -0.157682 3 O s 36 -0.113114 2 C px
1 -0.104510 1 N s 32 -0.087688 2 C px
35 0.086209 2 C s 311 0.080097 13 H s
Vector 15 Occ=2.000000D+00 E=-9.079129D-01
MO Center= 1.4D+00, 1.6D-01, -7.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.425056 11 N s 151 0.237236 6 C s
281 0.213536 11 N s 273 -0.147411 11 N s
122 0.096499 5 C s 272 -0.096782 11 N s
248 -0.087937 10 O s 147 -0.087419 6 C s
371 0.074199 19 H s 381 0.070676 20 H s
Vector 16 Occ=2.000000D+00 E=-8.054588D-01
MO Center= -1.2D-01, 6.1D-01, 6.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.312431 4 C s 122 0.283902 5 C s
277 -0.163870 11 N s 89 -0.115072 4 C s
97 0.107240 4 C s 101 -0.107340 4 C s
43 0.104957 2 C s 118 -0.104610 5 C s
281 -0.094202 11 N s 151 0.088675 6 C s
Vector 17 Occ=2.000000D+00 E=-7.278237D-01
MO Center= 3.1D-01, 2.4D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.281521 6 C s 93 -0.235520 4 C s
101 0.179993 4 C s 277 -0.177279 11 N s
122 0.138411 5 C s 35 -0.127809 2 C s
159 -0.122429 6 C s 190 0.113658 8 C s
147 -0.096572 6 C s 281 -0.091447 11 N s
Vector 18 Occ=2.000000D+00 E=-6.572737D-01
MO Center= -1.5D-02, 3.5D-01, 2.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.251827 5 C s 35 -0.195666 2 C s
151 -0.181860 6 C s 190 -0.173567 8 C s
7 -0.119513 1 N px 126 0.100370 5 C s
248 0.093275 10 O s 252 0.091638 10 O s
118 -0.089963 5 C s 153 0.089473 6 C py
Vector 19 Occ=2.000000D+00 E=-6.060109D-01
MO Center= -1.3D+00, 6.0D-01, 1.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.221526 1 N px 35 0.208305 2 C s
190 -0.166645 8 C s 3 0.152787 1 N px
93 -0.138446 4 C s 36 -0.126169 2 C px
68 -0.125726 3 O s 11 0.122647 1 N px
312 -0.120653 13 H s 64 -0.117910 3 O s
Vector 20 Occ=2.000000D+00 E=-5.895028D-01
MO Center= 6.0D-01, -1.5D+00, -4.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.283616 10 O pz 247 0.193628 10 O pz
255 0.189508 10 O pz 190 0.167446 8 C s
362 -0.142242 18 H s 361 -0.123063 18 H s
219 -0.115985 9 O s 192 -0.111839 8 C py
223 -0.109254 9 O s 193 -0.098149 8 C pz
Vector 21 Occ=2.000000D+00 E=-5.629006D-01
MO Center= -2.1D+00, 1.1D+00, 3.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.237361 1 N pz 312 0.179801 13 H s
302 -0.178208 12 H s 5 0.168492 1 N pz
8 -0.129262 1 N py 301 -0.128078 12 H s
311 0.124377 13 H s 93 -0.117629 4 C s
13 0.115700 1 N pz 4 -0.092045 1 N py
Vector 22 Occ=2.000000D+00 E=-5.354382D-01
MO Center= 1.2D+00, 4.7D-02, -3.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.209729 11 N px 152 0.169435 6 C px
274 0.148170 11 N px 372 0.131696 19 H s
282 0.129400 11 N px 176 0.125037 7 H s
148 0.117502 6 C px 130 0.116608 5 C s
382 -0.113039 20 H s 156 0.103499 6 C px
Vector 23 Occ=2.000000D+00 E=-5.170013D-01
MO Center= -3.1D-01, 6.2D-01, 7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.153431 4 C s 36 0.141080 2 C px
43 0.139110 2 C s 96 -0.123217 4 C pz
190 -0.122566 8 C s 64 -0.117223 3 O s
68 -0.115348 3 O s 125 -0.114810 5 C pz
151 0.114113 6 C s 280 0.109130 11 N pz
Vector 24 Occ=2.000000D+00 E=-4.978856D-01
MO Center= -7.4D-03, 1.2D-01, 9.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.269750 4 C s 190 -0.151479 8 C s
159 -0.148598 6 C s 95 -0.146901 4 C py
43 -0.128312 2 C s 322 0.127722 14 H s
67 -0.120338 3 O pz 252 0.119199 10 O s
151 0.118185 6 C s 250 -0.110857 10 O py
Vector 25 Occ=2.000000D+00 E=-4.884048D-01
MO Center= 2.8D-01, 3.3D-01, -7.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 -0.146492 11 N pz 154 0.143721 6 C pz
101 0.130343 4 C s 96 -0.125401 4 C pz
159 -0.125797 6 C s 130 -0.119438 5 C s
372 0.117269 19 H s 285 0.112052 11 N s
332 -0.105737 15 H s 35 0.104886 2 C s
Vector 26 Occ=2.000000D+00 E=-4.696160D-01
MO Center= 2.0D-01, 9.2D-02, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.123774 4 C s 382 0.122822 20 H s
38 0.120024 2 C pz 278 -0.117221 11 N px
65 0.111822 3 O px 154 0.100728 6 C pz
95 0.097899 4 C py 279 0.094968 11 N py
381 0.094883 20 H s 223 -0.092730 9 O s
Vector 27 Occ=2.000000D+00 E=-4.470625D-01
MO Center= 1.1D-01, -7.0D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.165502 4 C s 249 0.140978 10 O px
37 -0.138480 2 C py 222 0.136472 9 O pz
191 0.134245 8 C px 223 0.132169 9 O s
219 0.121162 9 O s 253 0.117624 10 O px
198 -0.116085 8 C s 193 -0.113743 8 C pz
Vector 28 Occ=2.000000D+00 E=-4.375875D-01
MO Center= -3.4D-02, 8.0D-01, -3.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.203104 3 O s 67 -0.180411 3 O pz
64 0.141743 3 O s 278 0.140007 11 N px
63 -0.128148 3 O pz 65 0.126504 3 O px
71 -0.125307 3 O pz 38 0.109436 2 C pz
274 0.098801 11 N px 282 0.097220 11 N px
Vector 29 Occ=2.000000D+00 E=-4.324369D-01
MO Center= 4.0D-01, -9.2D-01, 4.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.197990 9 O pz 223 0.198375 9 O s
219 0.146457 9 O s 193 -0.144553 8 C pz
218 0.142270 9 O pz 226 0.130629 9 O pz
220 -0.121672 9 O px 38 0.106794 2 C pz
189 -0.101862 8 C pz 154 0.100925 6 C pz
Vector 30 Occ=2.000000D+00 E=-4.168464D-01
MO Center= 1.5D-01, -2.3D-01, 3.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.150437 4 C px 249 0.139840 10 O px
123 -0.128481 5 C px 191 0.128445 8 C px
130 -0.125661 5 C s 253 0.124793 10 O px
101 -0.112973 4 C s 250 -0.110033 10 O py
66 0.104948 3 O py 98 0.104142 4 C px
Vector 31 Occ=2.000000D+00 E=-3.919670D-01
MO Center= 2.6D-02, -1.3D-02, 2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.174004 4 C s 250 0.160923 10 O py
322 0.136128 14 H s 95 -0.129464 4 C py
252 -0.128957 10 O s 254 0.121432 10 O py
125 -0.117719 5 C pz 246 0.111345 10 O py
123 0.108234 5 C px 37 0.102010 2 C py
Vector 32 Occ=2.000000D+00 E=-3.832824D-01
MO Center= -7.6D-02, 5.4D-01, 6.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 0.168115 16 H s 125 0.153383 5 C pz
38 0.122320 2 C pz 341 0.121250 16 H s
96 -0.114150 4 C pz 332 -0.111842 15 H s
121 0.108747 5 C pz 129 0.103063 5 C pz
66 0.102075 3 O py 65 0.096567 3 O px
Vector 33 Occ=2.000000D+00 E=-3.640664D-01
MO Center= 8.0D-01, -1.2D-01, 3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.204938 6 C px 176 0.187497 7 H s
94 0.171808 4 C px 123 -0.166965 5 C px
156 0.143111 6 C px 148 0.142115 6 C px
175 0.130774 7 H s 98 0.118490 4 C px
90 0.116702 4 C px 119 -0.112227 5 C px
Vector 34 Occ=2.000000D+00 E=-3.597057D-01
MO Center= 4.9D-01, -4.4D-01, 3.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 -0.187735 10 O py 124 0.174190 5 C py
254 -0.150591 10 O py 153 -0.138425 6 C py
352 0.136281 17 H s 128 0.130055 5 C py
246 -0.130253 10 O py 192 0.125557 8 C py
252 0.121721 10 O s 120 0.120415 5 C py
Vector 35 Occ=2.000000D+00 E=-3.144195D-01
MO Center= 8.3D-01, -2.0D+00, 2.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 0.292207 10 O px 220 -0.286297 9 O px
101 0.278374 4 C s 253 0.269528 10 O px
224 -0.248178 9 O px 159 -0.205392 6 C s
245 0.199903 10 O px 216 -0.195599 9 O px
102 0.109996 4 C px 130 -0.100388 5 C s
Vector 36 Occ=2.000000D+00 E=-3.031175D-01
MO Center= 8.0D-01, -3.1D-01, -4.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
280 0.188405 11 N pz 283 0.185283 11 N py
279 0.181124 11 N py 284 0.179352 11 N pz
221 0.158925 9 O py 225 0.144252 9 O py
276 0.127656 11 N pz 275 0.126542 11 N py
281 -0.124702 11 N s 65 0.123620 3 O px
Vector 37 Occ=2.000000D+00 E=-3.012748D-01
MO Center= -2.0D+00, 1.6D+00, -4.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.289062 1 N py 12 0.268887 1 N py
66 -0.232125 3 O py 70 -0.211085 3 O py
4 0.193503 1 N py 13 0.163846 1 N pz
9 0.162891 1 N pz 62 -0.158951 3 O py
67 -0.127010 3 O pz 71 -0.112337 3 O pz
Vector 38 Occ=2.000000D+00 E=-2.836385D-01
MO Center= -5.8D-01, 8.9D-01, -4.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.279869 3 O px 69 0.269238 3 O px
61 0.194682 3 O px 67 0.166832 3 O pz
71 0.157782 3 O pz 221 -0.147352 9 O py
225 -0.136285 9 O py 63 0.116352 3 O pz
66 -0.107192 3 O py 96 0.106523 4 C pz
Vector 39 Occ=2.000000D+00 E=-2.560540D-01
MO Center= 1.0D+00, -1.0D+00, 7.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.255730 9 O py 225 0.240254 9 O py
279 -0.207022 11 N py 283 -0.200495 11 N py
101 -0.190850 4 C s 217 0.177699 9 O py
194 -0.146867 8 C s 275 -0.143686 11 N py
281 0.140000 11 N s 198 -0.137539 8 C s
Vector 40 Occ=0.000000D+00 E=-2.606715D-02
MO Center= -2.3D+00, 1.1D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.073670 5 C s 159 1.928122 6 C s
334 -1.232523 15 H s 102 -0.975210 4 C px
314 -0.902840 13 H s 43 0.754955 2 C s
304 -0.676376 12 H s 285 -0.626542 11 N s
104 0.560582 4 C pz 44 -0.470119 2 C px
Vector 41 Occ=0.000000D+00 E=-1.742910D-02
MO Center= 7.3D-01, 5.3D-01, 1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.717620 4 C s 159 -2.292669 6 C s
130 -1.447650 5 C s 178 1.365411 7 H s
43 -1.219901 2 C s 44 -0.900010 2 C px
354 0.691792 17 H s 374 0.676430 19 H s
314 -0.672295 13 H s 104 -0.648487 4 C pz
Vector 42 Occ=0.000000D+00 E=-1.162107D-02
MO Center= -1.4D+00, 1.2D+00, -4.9D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.753021 15 H s 324 -1.361373 14 H s
104 -1.062939 4 C pz 103 -0.943983 4 C py
43 -0.725211 2 C s 159 0.652479 6 C s
178 -0.638332 7 H s 160 0.525782 6 C px
130 0.504918 5 C s 131 -0.442171 5 C px
Vector 43 Occ=0.000000D+00 E= 6.360863D-03
MO Center= -5.6D-01, 1.2D+00, 2.7D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.847861 2 C s 334 -1.615015 15 H s
344 -1.496024 16 H s 304 1.361903 12 H s
101 -1.227742 4 C s 104 1.136882 4 C pz
374 0.982872 19 H s 198 0.866343 8 C s
133 0.833629 5 C pz 44 0.743707 2 C px
Vector 44 Occ=0.000000D+00 E= 9.087246D-03
MO Center= 2.5D-01, -7.1D-01, -1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 2.564846 8 C s 133 1.324970 5 C pz
161 1.327646 6 C py 344 -1.151378 16 H s
324 -1.091723 14 H s 304 1.039389 12 H s
374 -0.909373 19 H s 44 0.798773 2 C px
130 -0.673489 5 C s 200 0.673774 8 C py
Vector 45 Occ=0.000000D+00 E= 1.772729D-02
MO Center= -2.6D-01, 1.6D+00, 5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.258478 4 C s 159 -3.195212 6 C s
130 -3.161705 5 C s 354 3.133926 17 H s
43 -2.947461 2 C s 198 2.071506 8 C s
104 -1.626612 4 C pz 178 -1.542266 7 H s
285 1.523210 11 N s 160 1.487789 6 C px
Vector 46 Occ=0.000000D+00 E= 2.324612D-02
MO Center= 1.2D+00, -7.7D-02, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 3.971837 7 H s 101 -2.772728 4 C s
160 -2.686239 6 C px 43 2.448861 2 C s
104 2.059154 4 C pz 162 -1.882045 6 C pz
334 -1.819729 15 H s 44 1.726964 2 C px
130 -1.371682 5 C s 384 -1.160094 20 H s
Vector 47 Occ=0.000000D+00 E= 2.662105D-02
MO Center= -4.6D-01, 3.1D-01, -1.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.413856 4 C s 198 3.844982 8 C s
159 -2.993813 6 C s 130 -2.815166 5 C s
43 -2.374049 2 C s 344 -2.026222 16 H s
354 2.021293 17 H s 314 2.008398 13 H s
304 -1.449699 12 H s 133 1.436720 5 C pz
Vector 48 Occ=0.000000D+00 E= 4.134420D-02
MO Center= -4.6D-01, 7.3D-01, 6.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -4.985004 17 H s 101 4.695894 4 C s
324 -4.022288 14 H s 334 3.971576 15 H s
132 3.131814 5 C py 344 2.922200 16 H s
103 -2.870687 4 C py 133 -2.240002 5 C pz
102 1.907106 4 C px 178 -1.848002 7 H s
Vector 49 Occ=0.000000D+00 E= 4.698188D-02
MO Center= 2.8D-01, -1.6D-01, 3.4D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.659131 4 C s 344 -3.643740 16 H s
198 -3.145152 8 C s 334 3.116222 15 H s
324 -2.806482 14 H s 285 2.635924 11 N s
104 -2.482255 4 C pz 364 2.189459 18 H s
159 -2.035579 6 C s 354 1.947758 17 H s
Vector 50 Occ=0.000000D+00 E= 5.135661D-02
MO Center= -3.0D-01, 4.6D-01, 4.4D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.509677 4 C s 159 -9.468961 6 C s
130 -7.926414 5 C s 344 3.669196 16 H s
285 3.490191 11 N s 102 3.371259 4 C px
160 3.357355 6 C px 178 -3.190551 7 H s
131 3.048619 5 C px 314 2.392434 13 H s
Vector 51 Occ=0.000000D+00 E= 6.366225D-02
MO Center= -1.2D-01, 7.2D-01, -7.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.590671 4 C s 43 -8.563552 2 C s
159 -4.495750 6 C s 384 4.329134 20 H s
44 -3.828574 2 C px 178 3.345156 7 H s
198 2.885444 8 C s 46 -2.792385 2 C pz
324 -2.742104 14 H s 45 2.724405 2 C py
Vector 52 Occ=0.000000D+00 E= 6.872821D-02
MO Center= -5.1D-03, -6.6D-01, 4.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.501862 2 C s 198 6.381544 8 C s
130 -4.974204 5 C s 200 2.923855 8 C py
101 -2.757365 4 C s 104 2.304783 4 C pz
14 -2.261801 1 N s 161 1.964744 6 C py
45 -1.845239 2 C py 132 1.546358 5 C py
Vector 53 Occ=0.000000D+00 E= 7.929652D-02
MO Center= -4.8D-01, 8.9D-01, 4.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.506827 2 C s 101 -8.286210 4 C s
46 3.713732 2 C pz 14 -3.055337 1 N s
102 2.878218 4 C px 354 -2.880489 17 H s
132 2.827970 5 C py 344 2.370356 16 H s
159 2.009312 6 C s 103 -1.970130 4 C py
Vector 54 Occ=0.000000D+00 E= 8.445503D-02
MO Center= -8.9D-01, 6.6D-01, 3.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.614632 5 C s 102 -5.855936 4 C px
198 -4.981963 8 C s 43 -4.461711 2 C s
159 3.804931 6 C s 334 -3.807889 15 H s
101 3.405916 4 C s 344 3.123072 16 H s
384 -2.927672 20 H s 44 -2.892220 2 C px
Vector 55 Occ=0.000000D+00 E= 8.997610D-02
MO Center= 1.2D+00, 4.9D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.583900 6 C s 101 -11.502544 4 C s
43 10.665370 2 C s 198 8.525348 8 C s
285 -6.683110 11 N s 130 4.953383 5 C s
102 -4.197934 4 C px 178 -4.200978 7 H s
161 3.787400 6 C py 334 -3.670064 15 H s
Vector 56 Occ=0.000000D+00 E= 9.722679D-02
MO Center= 5.3D-02, 1.5D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.426138 4 C s 14 -4.565590 1 N s
324 -4.127749 14 H s 44 -4.104271 2 C px
285 3.541096 11 N s 43 3.296170 2 C s
130 -3.212211 5 C s 162 3.139581 6 C pz
160 3.039616 6 C px 178 -2.768704 7 H s
Vector 57 Occ=0.000000D+00 E= 9.801045D-02
MO Center= -5.3D-01, -2.4D-01, 3.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.977805 1 N s 200 2.673489 8 C py
44 2.451138 2 C px 45 2.238696 2 C py
101 -2.228863 4 C s 324 2.114237 14 H s
103 -2.034060 4 C py 43 -1.723129 2 C s
161 1.693236 6 C py 104 -1.670463 4 C pz
Vector 58 Occ=0.000000D+00 E= 1.040025D-01
MO Center= 4.2D-01, -3.3D-02, 5.0D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.434734 4 C s 43 26.221937 2 C s
104 9.797777 4 C pz 159 8.221377 6 C s
160 -7.338367 6 C px 178 6.237221 7 H s
46 6.196920 2 C pz 45 -4.422448 2 C py
285 -4.345117 11 N s 132 3.180377 5 C py
Vector 59 Occ=0.000000D+00 E= 1.100157D-01
MO Center= -9.6D-01, 7.6D-01, 8.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
344 -6.409208 16 H s 198 6.308390 8 C s
133 6.244843 5 C pz 101 -5.059005 4 C s
102 -4.918785 4 C px 44 4.655476 2 C px
160 -3.244783 6 C px 46 3.086089 2 C pz
159 2.960923 6 C s 304 2.755819 12 H s
Vector 60 Occ=0.000000D+00 E= 1.171356D-01
MO Center= 8.2D-02, 9.0D-01, -1.5D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
384 4.142585 20 H s 374 -3.721816 19 H s
46 3.199414 2 C pz 101 -3.141200 4 C s
104 -3.132837 4 C pz 44 -2.993605 2 C px
162 -2.936725 6 C pz 334 2.629619 15 H s
285 -2.512629 11 N s 72 2.328534 3 O s
Vector 61 Occ=0.000000D+00 E= 1.204897D-01
MO Center= 1.1D+00, -5.9D-01, 3.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.389843 4 C s 130 13.006469 5 C s
43 -12.677373 2 C s 198 -12.187629 8 C s
162 -6.718010 6 C pz 161 -6.068686 6 C py
201 5.662664 8 C pz 131 5.530079 5 C px
160 4.852428 6 C px 104 -4.712022 4 C pz
Vector 62 Occ=0.000000D+00 E= 1.217916D-01
MO Center= 1.2D+00, 1.2D-01, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.687458 5 C s 101 12.916947 4 C s
159 -11.611316 6 C s 198 10.317527 8 C s
178 -7.654268 7 H s 43 -6.919630 2 C s
160 6.046982 6 C px 162 5.681125 6 C pz
285 4.302225 11 N s 354 4.255438 17 H s
Vector 63 Occ=0.000000D+00 E= 1.314004D-01
MO Center= 3.6D-01, -3.9D-01, 1.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.812924 4 C s 159 -17.582733 6 C s
198 16.414265 8 C s 43 -14.553346 2 C s
130 -11.394377 5 C s 162 -7.380058 6 C pz
131 6.977035 5 C px 200 4.895847 8 C py
46 -4.514615 2 C pz 161 4.156977 6 C py
Vector 64 Occ=0.000000D+00 E= 1.326975D-01
MO Center= -3.3D-01, 4.4D-01, 3.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.020973 4 C s 159 -14.413466 6 C s
130 -9.371635 5 C s 198 8.709118 8 C s
102 6.605997 4 C px 131 4.643124 5 C px
285 4.495731 11 N s 354 -4.369446 17 H s
160 3.970297 6 C px 43 -3.889348 2 C s
Vector 65 Occ=0.000000D+00 E= 1.366219D-01
MO Center= -5.6D-02, 1.0D-01, 1.0D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.999706 4 C s 43 -12.318044 2 C s
159 -10.364696 6 C s 160 8.144510 6 C px
324 -5.898959 14 H s 46 -5.179595 2 C pz
285 5.112387 11 N s 130 -4.009175 5 C s
354 3.879290 17 H s 178 -3.759093 7 H s
Vector 66 Occ=0.000000D+00 E= 1.386111D-01
MO Center= 5.8D-01, 5.7D-01, 8.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.650458 4 C s 133 -8.299621 5 C pz
344 7.800880 16 H s 354 -7.738616 17 H s
161 -6.900240 6 C py 131 6.116578 5 C px
159 -5.600415 6 C s 132 5.386769 5 C py
43 -4.854934 2 C s 14 2.819368 1 N s
Vector 67 Occ=0.000000D+00 E= 1.410270D-01
MO Center= 5.3D-01, 5.8D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.590715 4 C s 131 13.737059 5 C px
159 -12.680669 6 C s 198 -12.170055 8 C s
161 -10.904786 6 C py 102 8.814488 4 C px
132 -6.374292 5 C py 162 -5.044965 6 C pz
354 4.476910 17 H s 324 4.404105 14 H s
Vector 68 Occ=0.000000D+00 E= 1.500774D-01
MO Center= -1.8D+00, 7.3D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.571103 2 C s 198 -7.805616 8 C s
101 -6.401452 4 C s 103 -5.743478 4 C py
46 3.653082 2 C pz 160 3.330273 6 C px
314 -3.322209 13 H s 324 -3.118451 14 H s
178 -3.076403 7 H s 102 3.019061 4 C px
Vector 69 Occ=0.000000D+00 E= 1.576597D-01
MO Center= -2.9D-01, 3.4D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.948815 2 C s 101 -23.737465 4 C s
198 -21.935544 8 C s 159 12.167779 6 C s
161 -9.616737 6 C py 103 -8.819088 4 C py
130 8.043041 5 C s 44 7.594243 2 C px
324 -7.477503 14 H s 200 -6.601022 8 C py
Vector 70 Occ=0.000000D+00 E= 1.622225D-01
MO Center= -1.6D+00, 7.5D-01, 6.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.864803 4 C s 159 -13.027058 6 C s
130 -9.713070 5 C s 160 6.066022 6 C px
334 -5.564017 15 H s 344 5.537718 16 H s
102 4.104073 4 C px 178 -3.660216 7 H s
314 3.633198 13 H s 324 -3.239786 14 H s
Vector 71 Occ=0.000000D+00 E= 1.707710D-01
MO Center= -4.5D-01, 1.8D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 49.307946 4 C s 43 -26.079918 2 C s
159 -22.270210 6 C s 104 -8.213950 4 C pz
131 8.089615 5 C px 160 6.411039 6 C px
46 -5.702109 2 C pz 130 -5.395425 5 C s
14 5.182267 1 N s 285 5.099352 11 N s
Vector 72 Occ=0.000000D+00 E= 1.749866D-01
MO Center= -4.7D-01, -2.8D-01, -2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.775154 4 C s 159 -14.291481 6 C s
43 -13.407611 2 C s 130 -8.821242 5 C s
324 6.718121 14 H s 44 6.431983 2 C px
131 6.153409 5 C px 14 5.925803 1 N s
103 5.947942 4 C py 104 -4.087815 4 C pz
Vector 73 Occ=0.000000D+00 E= 1.791835D-01
MO Center= -1.2D-01, 6.3D-01, -5.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.010916 2 C s 101 -5.938114 4 C s
46 4.264145 2 C pz 44 3.981209 2 C px
344 3.745210 16 H s 285 -3.541035 11 N s
178 -2.745315 7 H s 287 -2.736825 11 N py
159 2.718818 6 C s 17 -2.404514 1 N pz
Vector 74 Occ=0.000000D+00 E= 1.822887D-01
MO Center= 8.1D-01, 5.6D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.085096 4 C s 133 -7.064623 5 C pz
159 -6.940446 6 C s 161 -4.838088 6 C py
104 4.592587 4 C pz 344 4.376261 16 H s
131 4.300410 5 C px 334 -4.310360 15 H s
103 3.436681 4 C py 46 -3.314464 2 C pz
Vector 75 Occ=0.000000D+00 E= 1.877659D-01
MO Center= 4.9D-01, -2.2D-01, 4.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.892912 2 C s 101 -11.090636 4 C s
132 9.403377 5 C py 103 -7.741116 4 C py
130 -7.738858 5 C s 198 6.007465 8 C s
324 -5.584090 14 H s 162 5.320453 6 C pz
102 5.116176 4 C px 354 -4.668746 17 H s
Vector 76 Occ=0.000000D+00 E= 2.003734D-01
MO Center= 4.3D-02, 6.1D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.053474 4 C s 43 6.903244 2 C s
160 -6.641992 6 C px 324 -6.044822 14 H s
132 5.794610 5 C py 198 5.653753 8 C s
103 -5.417837 4 C py 178 5.391945 7 H s
133 4.714726 5 C pz 159 4.157094 6 C s
Vector 77 Occ=0.000000D+00 E= 2.062680D-01
MO Center= 4.0D-01, 3.6D-01, -2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 22.459945 8 C s 130 -19.485204 5 C s
43 12.379829 2 C s 159 -8.071071 6 C s
285 7.733181 11 N s 44 7.458273 2 C px
133 6.600237 5 C pz 384 -6.170682 20 H s
161 5.951680 6 C py 200 5.629009 8 C py
Vector 78 Occ=0.000000D+00 E= 2.124175D-01
MO Center= 2.4D-02, 9.3D-01, 1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.871411 4 C s 159 -17.260793 6 C s
43 -13.420533 2 C s 130 -8.364967 5 C s
198 7.597444 8 C s 131 7.399339 5 C px
102 6.635832 4 C px 334 4.274520 15 H s
46 -4.202303 2 C pz 104 -4.211083 4 C pz
Vector 79 Occ=0.000000D+00 E= 2.190962D-01
MO Center= -1.6D-02, 4.5D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.533225 2 C s 131 12.170878 5 C px
101 -11.687665 4 C s 104 10.709815 4 C pz
161 -8.494903 6 C py 162 -7.937588 6 C pz
46 7.828600 2 C pz 102 6.522998 4 C px
285 -6.104778 11 N s 198 -5.153223 8 C s
Vector 80 Occ=0.000000D+00 E= 2.212798D-01
MO Center= -3.2D-01, 9.1D-01, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.638941 4 C s 159 -22.196811 6 C s
130 -17.269463 5 C s 43 -12.070579 2 C s
198 12.053057 8 C s 102 7.843138 4 C px
131 7.173532 5 C px 132 -6.645734 5 C py
104 -6.509847 4 C pz 133 5.830522 5 C pz
Vector 81 Occ=0.000000D+00 E= 2.240570D-01
MO Center= 2.1D-01, -1.2D-01, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 36.661783 4 C s 159 -26.745585 6 C s
102 17.108428 4 C px 130 -14.486961 5 C s
131 12.788580 5 C px 285 8.446373 11 N s
161 -7.344719 6 C py 133 -6.794299 5 C pz
43 -6.328914 2 C s 44 -5.319818 2 C px
Vector 82 Occ=0.000000D+00 E= 2.308114D-01
MO Center= 1.3D+00, 1.3D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.942607 5 C s 198 -15.032160 8 C s
159 10.721863 6 C s 162 -10.747466 6 C pz
43 -10.181014 2 C s 161 -8.554637 6 C py
384 -6.608178 20 H s 285 -6.058688 11 N s
132 -5.505885 5 C py 101 5.091385 4 C s
Vector 83 Occ=0.000000D+00 E= 2.372531D-01
MO Center= 5.3D-01, -1.2D-01, -2.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 26.455293 8 C s 101 -25.172650 4 C s
43 24.801510 2 C s 130 -15.416728 5 C s
161 12.793557 6 C py 285 -7.312451 11 N s
104 6.829484 4 C pz 200 6.384134 8 C py
44 4.634095 2 C px 155 4.317253 6 C s
Vector 84 Occ=0.000000D+00 E= 2.447700D-01
MO Center= 2.8D-01, -3.8D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.301480 5 C s 159 14.279601 6 C s
43 -13.509328 2 C s 285 -11.630281 11 N s
101 -8.329870 4 C s 131 -7.965418 5 C px
14 6.644956 1 N s 102 -5.635598 4 C px
104 -5.219539 4 C pz 194 3.841151 8 C s
Vector 85 Occ=0.000000D+00 E= 2.510005D-01
MO Center= -8.2D-01, 7.4D-01, -8.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.893624 2 C s 101 -8.400777 4 C s
159 6.467588 6 C s 198 6.354356 8 C s
14 -5.829832 1 N s 285 -4.459679 11 N s
104 4.286085 4 C pz 344 4.109164 16 H s
132 3.903406 5 C py 44 -3.751932 2 C px
Vector 86 Occ=0.000000D+00 E= 2.661702D-01
MO Center= -1.7D-01, 4.5D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 56.005425 4 C s 43 -38.184777 2 C s
159 -25.162071 6 C s 198 15.731621 8 C s
131 10.665312 5 C px 160 9.907040 6 C px
130 -7.978828 5 C s 162 -7.835746 6 C pz
104 -7.492522 4 C pz 103 7.361152 4 C py
Vector 87 Occ=0.000000D+00 E= 2.717484D-01
MO Center= -5.5D-01, 5.5D-01, 5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.793696 1 N s 43 -16.514720 2 C s
44 7.896463 2 C px 198 6.443887 8 C s
101 -6.063356 4 C s 39 -5.905177 2 C s
133 5.695516 5 C pz 161 4.579028 6 C py
344 -3.766421 16 H s 178 3.395722 7 H s
Vector 88 Occ=0.000000D+00 E= 2.803856D-01
MO Center= 5.6D-01, -1.2D+00, 2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.681920 2 C s 102 14.926519 4 C px
159 -14.494229 6 C s 101 12.128694 4 C s
131 11.801099 5 C px 130 -10.751213 5 C s
198 -9.571478 8 C s 160 7.448779 6 C px
161 -5.780678 6 C py 178 -4.620384 7 H s
Vector 89 Occ=0.000000D+00 E= 2.806967D-01
MO Center= 3.8D-01, -2.5D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.164803 4 C s 130 -12.415556 5 C s
159 -12.238759 6 C s 102 9.760517 4 C px
285 9.429123 11 N s 162 8.905483 6 C pz
160 8.290470 6 C px 14 7.108218 1 N s
178 -5.948221 7 H s 103 -4.899177 4 C py
Vector 90 Occ=0.000000D+00 E= 2.852392D-01
MO Center= 7.8D-01, 6.3D-02, -3.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.147767 6 C px 162 6.596515 6 C pz
131 -6.437167 5 C px 104 -5.427310 4 C pz
159 5.187642 6 C s 178 -5.195993 7 H s
43 -4.400569 2 C s 102 -4.056342 4 C px
324 -3.531910 14 H s 44 3.495985 2 C px
Vector 91 Occ=0.000000D+00 E= 2.916526D-01
MO Center= 4.1D-01, -1.8D-01, 7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.289701 4 C s 159 -24.122339 6 C s
285 14.298984 11 N s 43 -13.159353 2 C s
102 12.450203 4 C px 160 11.879590 6 C px
131 11.354440 5 C px 161 -9.084043 6 C py
198 -7.890550 8 C s 130 -7.720499 5 C s
Vector 92 Occ=0.000000D+00 E= 3.003233D-01
MO Center= -2.3D-01, 3.1D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.345785 4 C s 159 -19.148865 6 C s
43 -13.550467 2 C s 198 -11.574734 8 C s
131 8.421654 5 C px 132 -7.665321 5 C py
160 6.367734 6 C px 285 6.143196 11 N s
161 -5.654418 6 C py 104 -5.344447 4 C pz
Vector 93 Occ=0.000000D+00 E= 3.055217D-01
MO Center= -7.0D-01, 5.8D-01, -3.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.675333 2 C s 130 -17.995351 5 C s
198 12.566135 8 C s 14 -7.249540 1 N s
46 7.267333 2 C pz 159 -6.929312 6 C s
132 6.398611 5 C py 103 -4.882711 4 C py
101 -4.502390 4 C s 285 4.329913 11 N s
Vector 94 Occ=0.000000D+00 E= 3.123843D-01
MO Center= 4.4D-01, -6.7D-01, -9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.894577 4 C s 43 28.462465 2 C s
198 -16.425294 8 C s 159 11.321723 6 C s
14 -8.486642 1 N s 46 6.507301 2 C pz
161 -6.181393 6 C py 103 -5.448292 4 C py
285 -4.809016 11 N s 160 4.758158 6 C px
Vector 95 Occ=0.000000D+00 E= 3.172196D-01
MO Center= -4.3D-01, 6.0D-01, -2.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.638731 4 C s 43 -13.940641 2 C s
44 -8.657323 2 C px 159 -7.826516 6 C s
133 -6.210672 5 C pz 46 -5.274674 2 C pz
198 5.093131 8 C s 160 4.980863 6 C px
17 4.912893 1 N pz 102 4.656576 4 C px
Vector 96 Occ=0.000000D+00 E= 3.242330D-01
MO Center= 3.2D-01, -9.8D-01, -2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.552960 4 C s 198 -12.207019 8 C s
285 -9.509716 11 N s 162 -9.247107 6 C pz
131 8.176211 5 C px 102 7.648661 4 C px
14 -7.335702 1 N s 130 6.065056 5 C s
159 -5.994833 6 C s 161 -5.886953 6 C py
Vector 97 Occ=0.000000D+00 E= 3.286039D-01
MO Center= 4.8D-01, -1.1D+00, 3.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 30.908333 5 C s 198 -23.160059 8 C s
43 -15.838674 2 C s 159 13.373866 6 C s
133 -9.861756 5 C pz 101 9.138935 4 C s
285 -9.120472 11 N s 161 -8.944116 6 C py
200 -7.322269 8 C py 199 -4.933316 8 C px
Vector 98 Occ=0.000000D+00 E= 3.329774D-01
MO Center= 2.5D-01, -3.5D-01, 3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 72.785630 4 C s 159 -41.456502 6 C s
43 -32.433921 2 C s 130 -19.852182 5 C s
198 11.486587 8 C s 160 10.786510 6 C px
131 9.706753 5 C px 104 -9.425232 4 C pz
46 -8.964290 2 C pz 102 7.483660 4 C px
Vector 99 Occ=0.000000D+00 E= 3.422167D-01
MO Center= 5.5D-01, -5.5D-01, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -29.735522 5 C s 159 -29.027060 6 C s
101 27.298474 4 C s 285 16.413609 11 N s
198 14.516481 8 C s 131 9.944318 5 C px
102 7.031780 4 C px 97 6.189589 4 C s
133 6.164523 5 C pz 72 3.806256 3 O s
Vector 100 Occ=0.000000D+00 E= 3.468412D-01
MO Center= 3.8D-01, -1.1D+00, 5.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.377678 4 C s 198 12.059589 8 C s
43 -7.438048 2 C s 324 -6.419005 14 H s
160 6.208967 6 C px 159 -5.980598 6 C s
285 -5.787754 11 N s 132 5.732724 5 C py
161 5.696670 6 C py 155 5.551690 6 C s
Vector 101 Occ=0.000000D+00 E= 3.556526D-01
MO Center= 3.9D-01, -1.6D+00, 7.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.396428 4 C s 159 -18.241896 6 C s
43 -11.606872 2 C s 131 9.378248 5 C px
201 8.791696 8 C pz 162 -8.580081 6 C pz
285 7.865165 11 N s 130 -5.614456 5 C s
104 -5.443114 4 C pz 132 -4.737780 5 C py
Vector 102 Occ=0.000000D+00 E= 3.706240D-01
MO Center= -2.5D-01, 3.4D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.208238 5 C s 101 -17.131693 4 C s
159 15.961832 6 C s 198 -13.417513 8 C s
285 -11.278351 11 N s 39 -5.663434 2 C s
162 -5.486475 6 C pz 132 -5.361895 5 C py
102 -4.950821 4 C px 72 4.393897 3 O s
Vector 103 Occ=0.000000D+00 E= 3.797798D-01
MO Center= -5.8D-01, 1.2D+00, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.076631 4 C s 43 -16.428544 2 C s
285 11.071194 11 N s 14 6.546571 1 N s
159 -5.762258 6 C s 198 -5.566286 8 C s
46 -5.206263 2 C pz 72 -5.172509 3 O s
104 -5.165472 4 C pz 383 -4.926181 20 H s
Vector 104 Occ=0.000000D+00 E= 3.831148D-01
MO Center= -3.8D-02, -7.2D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 14.095246 5 C s 159 11.664732 6 C s
256 -9.879528 10 O s 43 8.659651 2 C s
14 -7.942186 1 N s 198 -7.314069 8 C s
161 -5.195691 6 C py 101 -4.966341 4 C s
44 -3.749577 2 C px 324 -3.722724 14 H s
Vector 105 Occ=0.000000D+00 E= 3.949511D-01
MO Center= 8.0D-02, 8.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.286061 4 C s 159 -9.623129 6 C s
72 -8.261173 3 O s 131 7.934613 5 C px
285 -7.826143 11 N s 133 -7.461549 5 C pz
198 -6.636334 8 C s 383 6.371594 20 H s
344 5.940159 16 H s 354 -5.940845 17 H s
Vector 106 Occ=0.000000D+00 E= 4.101568D-01
MO Center= 3.3D-01, -4.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 22.834229 11 N s 43 17.269885 2 C s
198 -11.925116 8 C s 130 -11.187841 5 C s
256 10.293738 10 O s 162 8.032851 6 C pz
160 7.804804 6 C px 159 -7.432907 6 C s
97 7.351975 4 C s 14 -6.640110 1 N s
Vector 107 Occ=0.000000D+00 E= 4.210736D-01
MO Center= 5.3D-01, -6.6D-01, 1.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.411266 4 C s 130 -26.510845 5 C s
159 -24.277733 6 C s 198 18.180401 8 C s
285 16.638716 11 N s 256 -7.606469 10 O s
131 7.093344 5 C px 102 5.693302 4 C px
194 5.517203 8 C s 200 5.043594 8 C py
Vector 108 Occ=0.000000D+00 E= 4.351316D-01
MO Center= 2.8D-01, -3.7D-01, 1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.687203 11 N s 198 -15.216823 8 C s
256 11.463680 10 O s 227 9.061304 9 O s
130 -8.753511 5 C s 159 -8.593743 6 C s
363 -8.388638 18 H s 194 -8.201822 8 C s
162 7.041741 6 C pz 102 5.144211 4 C px
Vector 109 Occ=0.000000D+00 E= 4.521075D-01
MO Center= -5.2D-01, 7.6D-01, 3.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.244372 2 C s 155 7.275762 6 C s
72 -6.977718 3 O s 44 5.352316 2 C px
130 -5.190684 5 C s 101 -4.849046 4 C s
103 4.506693 4 C py 104 3.305161 4 C pz
39 3.013698 2 C s 198 3.018883 8 C s
Vector 110 Occ=0.000000D+00 E= 4.648851D-01
MO Center= -4.7D-01, 7.6D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.057350 5 C s 198 -9.714543 8 C s
101 -8.960792 4 C s 159 8.744185 6 C s
160 -5.323559 6 C px 72 -5.208316 3 O s
313 -4.679650 13 H s 17 4.647780 1 N pz
194 -3.925083 8 C s 303 3.851110 12 H s
Vector 111 Occ=0.000000D+00 E= 4.693441D-01
MO Center= -1.0D-01, 4.7D-01, 4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -32.050981 4 C s 43 29.534830 2 C s
39 9.112182 2 C s 159 8.927850 6 C s
130 -7.582680 5 C s 104 6.075142 4 C pz
133 6.055236 5 C pz 72 -5.847065 3 O s
160 -5.416722 6 C px 46 5.322015 2 C pz
Vector 112 Occ=0.000000D+00 E= 4.928196D-01
MO Center= 5.8D-01, 1.6D-01, 3.4D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.892785 5 C s 101 -10.922644 4 C s
155 -10.335357 6 C s 159 8.285562 6 C s
97 -7.405188 4 C s 43 6.213211 2 C s
194 6.187434 8 C s 227 -4.754139 9 O s
44 4.665942 2 C px 122 -3.865030 5 C s
Vector 113 Occ=0.000000D+00 E= 5.025659D-01
MO Center= 4.5D-01, -2.4D-02, 4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.766757 4 C s 43 -20.815740 2 C s
159 -11.086858 6 C s 198 -6.324765 8 C s
104 -6.082542 4 C pz 39 -5.649699 2 C s
132 -4.942577 5 C py 103 4.592058 4 C py
46 -4.474210 2 C pz 126 -3.734436 5 C s
Vector 114 Occ=0.000000D+00 E= 5.112084D-01
MO Center= -7.6D-01, 4.1D-01, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.163358 4 C s 43 -17.278339 2 C s
159 -9.350505 6 C s 44 -6.091050 2 C px
97 5.788732 4 C s 155 -4.733681 6 C s
285 4.657825 11 N s 46 -4.443058 2 C pz
161 -4.321887 6 C py 126 4.166134 5 C s
Vector 115 Occ=0.000000D+00 E= 5.121457D-01
MO Center= -1.0D+00, 1.9D-01, 5.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.084670 8 C s 194 6.700827 8 C s
102 -5.668246 4 C px 131 -5.613139 5 C px
161 5.391602 6 C py 159 5.235253 6 C s
97 4.066427 4 C s 72 -3.913270 3 O s
132 3.827211 5 C py 324 -3.833370 14 H s
Vector 116 Occ=0.000000D+00 E= 5.305411D-01
MO Center= -5.2D-01, 8.0D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.311069 8 C s 104 5.439329 4 C pz
132 5.398515 5 C py 72 4.315507 3 O s
194 3.943238 8 C s 133 -3.812906 5 C pz
44 -3.755369 2 C px 285 -3.154579 11 N s
354 -3.162265 17 H s 334 -3.098740 15 H s
Vector 117 Occ=0.000000D+00 E= 5.306965D-01
MO Center= -3.3D-02, 1.2D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.289548 5 C s 101 -7.128544 4 C s
39 -6.636875 2 C s 14 5.850882 1 N s
198 4.591761 8 C s 363 4.306248 18 H s
194 -4.093696 8 C s 44 3.808708 2 C px
256 -3.332012 10 O s 97 3.120429 4 C s
Vector 118 Occ=0.000000D+00 E= 5.430191D-01
MO Center= -2.7D-01, 1.9D-01, 2.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 10.503971 6 C s 130 10.346616 5 C s
285 -9.320148 11 N s 101 -8.389554 4 C s
102 -6.746543 4 C px 43 -6.371103 2 C s
39 5.880325 2 C s 155 5.468164 6 C s
103 3.598986 4 C py 288 -3.466705 11 N pz
Vector 119 Occ=0.000000D+00 E= 5.459946D-01
MO Center= -2.2D-02, 4.2D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.524198 4 C s 155 -10.863186 6 C s
198 10.441345 8 C s 130 -9.372487 5 C s
159 -8.936132 6 C s 102 6.549144 4 C px
194 6.074687 8 C s 256 -5.343667 10 O s
14 -5.217219 1 N s 44 -5.139510 2 C px
Vector 120 Occ=0.000000D+00 E= 5.507608D-01
MO Center= 1.8D-01, 7.5D-01, 6.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.685039 2 C s 198 -9.364902 8 C s
126 6.891034 5 C s 14 -6.795299 1 N s
101 -5.952719 4 C s 43 4.422653 2 C s
155 -4.143591 6 C s 159 4.106230 6 C s
344 3.769722 16 H s 133 -3.714809 5 C pz
Vector 121 Occ=0.000000D+00 E= 5.642883D-01
MO Center= -4.4D-01, 5.9D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.037542 2 C s 198 -5.420993 8 C s
130 4.932272 5 C s 194 -4.417831 8 C s
133 -2.962365 5 C pz 14 -2.925444 1 N s
99 2.720623 4 C py 159 2.729418 6 C s
104 2.635957 4 C pz 129 -2.484523 5 C pz
Vector 122 Occ=0.000000D+00 E= 5.738122D-01
MO Center= 4.1D-01, 4.0D-01, 2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.608729 4 C s 159 -6.104653 6 C s
194 -5.667870 8 C s 39 -5.635371 2 C s
126 5.228422 5 C s 131 5.036012 5 C px
97 -4.558741 4 C s 383 -4.177745 20 H s
14 3.915574 1 N s 102 3.852037 4 C px
Vector 123 Occ=0.000000D+00 E= 5.843725D-01
MO Center= 7.7D-01, -2.1D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.634823 2 C s 39 8.835658 2 C s
130 -7.846299 5 C s 194 -6.519672 8 C s
285 5.514158 11 N s 14 -4.771933 1 N s
159 -4.293305 6 C s 198 -4.095161 8 C s
97 -3.804979 4 C s 101 -3.487145 4 C s
Vector 124 Occ=0.000000D+00 E= 5.880360D-01
MO Center= 5.3D-01, 6.3D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.691702 2 C s 155 10.931710 6 C s
130 -7.055231 5 C s 102 6.378136 4 C px
285 5.671525 11 N s 373 -4.864826 19 H s
101 -3.821340 4 C s 131 3.540811 5 C px
160 3.445072 6 C px 159 -3.427788 6 C s
Vector 125 Occ=0.000000D+00 E= 5.992580D-01
MO Center= 3.4D-01, 8.2D-02, 4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -13.658956 8 C s 159 12.742369 6 C s
130 11.033882 5 C s 101 -8.680220 4 C s
131 -8.158120 5 C px 155 7.708294 6 C s
43 -7.453479 2 C s 102 -6.389431 4 C px
256 5.561069 10 O s 177 -4.665499 7 H s
Vector 126 Occ=0.000000D+00 E= 6.028991D-01
MO Center= 3.1D-02, 1.5D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.850377 4 C s 159 -12.299969 6 C s
194 9.558695 8 C s 43 -9.187587 2 C s
160 7.414900 6 C px 363 5.200089 18 H s
102 4.994193 4 C px 130 -4.695056 5 C s
39 -4.584346 2 C s 104 -4.572871 4 C pz
Vector 127 Occ=0.000000D+00 E= 6.143425D-01
MO Center= 1.9D-01, 3.0D-01, 3.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.258561 2 C s 102 7.441784 4 C px
160 7.395912 6 C px 198 -6.974199 8 C s
285 6.605388 11 N s 14 -6.154196 1 N s
162 5.772924 6 C pz 130 -5.473320 5 C s
159 -5.189825 6 C s 178 -4.645315 7 H s
Vector 128 Occ=0.000000D+00 E= 6.273291D-01
MO Center= -5.4D-01, 9.9D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.673739 2 C s 101 -10.103778 4 C s
198 -9.387217 8 C s 285 8.493449 11 N s
103 -7.152695 4 C py 132 6.275007 5 C py
102 6.117844 4 C px 194 -5.885438 8 C s
97 -5.063120 4 C s 161 -5.048940 6 C py
Vector 129 Occ=0.000000D+00 E= 6.335806D-01
MO Center= -1.3D-01, 5.0D-01, -2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -9.885055 6 C s 126 9.233825 5 C s
43 -6.889126 2 C s 130 5.944856 5 C s
160 -5.561271 6 C px 194 -4.882216 8 C s
101 4.062553 4 C s 162 -3.918129 6 C pz
363 -3.838107 18 H s 159 3.811325 6 C s
Vector 130 Occ=0.000000D+00 E= 6.387268D-01
MO Center= 3.5D-01, -1.4D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.086182 4 C s 130 -13.701493 5 C s
159 -13.602682 6 C s 194 -9.749245 8 C s
198 9.550059 8 C s 160 7.511218 6 C px
39 -6.195222 2 C s 285 6.169544 11 N s
97 5.276659 4 C s 102 4.704585 4 C px
Vector 131 Occ=0.000000D+00 E= 6.478151D-01
MO Center= -5.8D-01, 3.7D-01, -1.2D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.809968 5 C s 159 13.212112 6 C s
285 -12.061240 11 N s 198 -11.941567 8 C s
97 -11.150690 4 C s 155 8.184127 6 C s
101 -7.675422 4 C s 126 5.361839 5 C s
133 -4.803913 5 C pz 39 4.343402 2 C s
Vector 132 Occ=0.000000D+00 E= 6.565869D-01
MO Center= -2.7D-01, 3.7D-01, 5.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.387077 4 C s 159 -24.555205 6 C s
130 -17.399553 5 C s 126 -12.939963 5 C s
285 12.064694 11 N s 160 8.737579 6 C px
343 8.435856 16 H s 43 -7.031707 2 C s
97 6.548540 4 C s 131 5.891815 5 C px
Vector 133 Occ=0.000000D+00 E= 6.672165D-01
MO Center= -5.0D-01, 7.5D-01, -1.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 50.758181 4 C s 43 -39.490036 2 C s
159 -22.181886 6 C s 39 -19.458597 2 C s
104 -10.558971 4 C pz 97 8.185456 4 C s
14 7.820732 1 N s 72 7.388811 3 O s
46 -6.946954 2 C pz 198 6.182343 8 C s
Vector 134 Occ=0.000000D+00 E= 6.725629D-01
MO Center= -3.8D-01, 2.3D-01, 3.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 34.590474 4 C s 159 -15.653821 6 C s
97 13.437423 4 C s 43 -12.209221 2 C s
285 8.607987 11 N s 160 5.726552 6 C px
131 5.572096 5 C px 333 -4.904850 15 H s
130 -4.807958 5 C s 323 -4.686154 14 H s
Vector 135 Occ=0.000000D+00 E= 6.774353D-01
MO Center= 5.1D-01, -2.2D-01, 5.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.717929 2 C s 101 8.785978 4 C s
155 8.566147 6 C s 97 -8.075724 4 C s
285 -6.815019 11 N s 256 5.744401 10 O s
197 4.578357 8 C pz 14 -3.933342 1 N s
159 -3.930186 6 C s 44 -3.865999 2 C px
Vector 136 Occ=0.000000D+00 E= 6.938082D-01
MO Center= -1.9D-01, 4.6D-01, 1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -21.770341 6 C s 101 20.871861 4 C s
130 -20.874200 5 C s 198 17.716518 8 C s
97 10.618937 4 C s 39 -8.644834 2 C s
102 4.430279 4 C px 131 4.422077 5 C px
155 4.440345 6 C s 200 4.360592 8 C py
Vector 137 Occ=0.000000D+00 E= 7.005503D-01
MO Center= 4.8D-01, -1.4D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.557975 4 C s 285 20.547236 11 N s
159 -16.770587 6 C s 130 -16.290343 5 C s
194 8.121472 8 C s 198 7.501665 8 C s
160 7.443097 6 C px 43 -6.208930 2 C s
383 -5.715812 20 H s 133 5.541309 5 C pz
Vector 138 Occ=0.000000D+00 E= 7.079241D-01
MO Center= 9.0D-03, -1.8D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -8.404232 5 C s 194 8.345869 8 C s
14 7.975060 1 N s 198 -7.557820 8 C s
101 7.039961 4 C s 43 -6.501584 2 C s
155 5.614171 6 C s 161 -4.958959 6 C py
131 3.842645 5 C px 102 3.805050 4 C px
Vector 139 Occ=0.000000D+00 E= 7.119951D-01
MO Center= -1.3D-01, 2.2D-01, -2.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 32.097568 4 C s 159 -17.914548 6 C s
43 -13.398909 2 C s 130 -8.960814 5 C s
285 6.958316 11 N s 104 -6.843037 4 C pz
131 6.549922 5 C px 160 5.146068 6 C px
102 4.803645 4 C px 132 -4.672386 5 C py
Vector 140 Occ=0.000000D+00 E= 7.228461D-01
MO Center= -8.3D-01, 6.5D-01, 2.4D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.773576 2 C s 101 -18.527145 4 C s
130 -17.523593 5 C s 14 -9.974791 1 N s
97 8.754159 4 C s 126 -8.396151 5 C s
104 8.157797 4 C pz 198 7.564340 8 C s
353 5.270227 17 H s 159 -5.205540 6 C s
Vector 141 Occ=0.000000D+00 E= 7.300686D-01
MO Center= -1.2D+00, 7.3D-01, -2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 20.468982 5 C s 159 13.216651 6 C s
285 -11.817969 11 N s 14 -9.183583 1 N s
133 -8.476056 5 C pz 44 -7.992779 2 C px
126 6.447139 5 C s 353 -6.117792 17 H s
198 -5.915991 8 C s 256 -4.760538 10 O s
Vector 142 Occ=0.000000D+00 E= 7.627970D-01
MO Center= -1.4D+00, 9.1D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.113954 4 C s 155 -10.262262 6 C s
198 -7.469579 8 C s 43 -6.189524 2 C s
159 -4.797595 6 C s 161 -4.667035 6 C py
97 4.001519 4 C s 44 -3.835273 2 C px
131 3.757403 5 C px 130 3.541806 5 C s
Vector 143 Occ=0.000000D+00 E= 7.682581D-01
MO Center= -1.9D-01, 2.7D-01, -5.0D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.632478 4 C s 155 -19.564677 6 C s
285 15.211305 11 N s 159 -12.790209 6 C s
198 -8.535335 8 C s 130 -7.763879 5 C s
126 5.786424 5 C s 14 -5.698217 1 N s
97 4.977209 4 C s 151 4.943201 6 C s
Vector 144 Occ=0.000000D+00 E= 7.820442D-01
MO Center= 2.0D-01, 1.0D-01, -1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.156971 4 C s 159 -17.827393 6 C s
130 -16.606056 5 C s 285 11.436544 11 N s
97 -11.189422 4 C s 39 7.498587 2 C s
131 7.175138 5 C px 102 7.019869 4 C px
198 6.661558 8 C s 126 6.185559 5 C s
Vector 145 Occ=0.000000D+00 E= 7.899396D-01
MO Center= 1.4D-01, 2.8D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.881495 6 C s 14 -8.160333 1 N s
198 6.261585 8 C s 126 -6.055958 5 C s
101 4.554569 4 C s 196 -3.987304 8 C py
44 -3.951404 2 C px 42 3.879979 2 C pz
159 -3.825417 6 C s 383 3.839956 20 H s
Vector 146 Occ=0.000000D+00 E= 8.181863D-01
MO Center= -3.6D-03, 8.2D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.859049 4 C s 101 -10.302308 4 C s
39 -6.986830 2 C s 285 5.483582 11 N s
383 -5.466101 20 H s 159 5.378597 6 C s
72 5.148620 3 O s 126 -4.314784 5 C s
155 -3.568804 6 C s 281 3.573199 11 N s
Vector 147 Occ=0.000000D+00 E= 8.373807D-01
MO Center= -1.4D-01, 5.1D-01, -2.0D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.675977 5 C s 285 -17.007407 11 N s
97 -12.032458 4 C s 155 9.383404 6 C s
159 9.098659 6 C s 198 -9.023749 8 C s
14 -8.242245 1 N s 162 -6.997246 6 C pz
10 5.326577 1 N s 161 -4.282397 6 C py
Vector 148 Occ=0.000000D+00 E= 8.414551D-01
MO Center= 3.8D-02, 2.0D-01, 6.8D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.717690 5 C s 285 -13.519572 11 N s
159 11.578921 6 C s 101 -8.291876 4 C s
155 -7.903492 6 C s 43 -7.345884 2 C s
194 6.319677 8 C s 10 -6.202387 1 N s
102 -5.558062 4 C px 97 -4.526225 4 C s
Vector 149 Occ=0.000000D+00 E= 8.556223D-01
MO Center= 8.2D-01, -4.1D-01, 3.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 -8.116143 11 N s 197 7.621468 8 C pz
10 6.342551 1 N s 227 -5.380377 9 O s
158 -4.951441 6 C pz 126 -3.619153 5 C s
194 3.502271 8 C s 252 3.516659 10 O s
162 3.147859 6 C pz 223 -2.779448 9 O s
Vector 150 Occ=0.000000D+00 E= 8.607277D-01
MO Center= 4.5D-02, 2.3D-01, -7.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.459305 5 C s 159 8.387795 6 C s
198 -7.418764 8 C s 194 -6.850433 8 C s
281 5.119545 11 N s 101 -4.824693 4 C s
383 -4.462281 20 H s 10 4.315577 1 N s
155 4.331901 6 C s 39 -4.053948 2 C s
Vector 151 Occ=0.000000D+00 E= 8.651629D-01
MO Center= -2.2D-01, 5.8D-01, 1.9D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.256004 11 N s 130 -8.733542 5 C s
43 7.327123 2 C s 126 4.545124 5 C s
162 4.342203 6 C pz 281 -4.342362 11 N s
101 -3.952693 4 C s 155 3.817945 6 C s
383 -3.031674 20 H s 159 -2.356064 6 C s
Vector 152 Occ=0.000000D+00 E= 8.965977D-01
MO Center= -2.1D-01, 6.2D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.249753 4 C s 155 -8.625859 6 C s
97 6.246167 4 C s 159 -6.055519 6 C s
285 4.891488 11 N s 72 -4.517127 3 O s
126 4.437942 5 C s 42 -4.042864 2 C pz
256 4.030703 10 O s 130 -3.789856 5 C s
Vector 153 Occ=0.000000D+00 E= 9.069732D-01
MO Center= 3.6D-01, -6.0D-01, -4.2D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.530487 4 C s 285 -7.004513 11 N s
130 6.716663 5 C s 197 5.667264 8 C pz
256 4.637283 10 O s 10 -3.653153 1 N s
126 -3.546368 5 C s 159 3.337592 6 C s
227 -3.285595 9 O s 43 -3.234645 2 C s
Vector 154 Occ=0.000000D+00 E= 9.211044D-01
MO Center= -9.7D-02, 2.3D-01, 2.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.574403 4 C s 10 -8.613653 1 N s
43 -6.757775 2 C s 159 -6.329666 6 C s
40 -5.098289 2 C px 198 5.010575 8 C s
39 3.419660 2 C s 126 3.371670 5 C s
130 -3.355837 5 C s 256 -2.853432 10 O s
Vector 155 Occ=0.000000D+00 E= 9.450938D-01
MO Center= -1.7D-01, 6.1D-01, 1.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.254137 2 C s 155 -8.058623 6 C s
101 -7.974272 4 C s 10 7.735110 1 N s
285 -6.597371 11 N s 126 6.519887 5 C s
194 5.817414 8 C s 281 5.357187 11 N s
198 4.904573 8 C s 40 4.751583 2 C px
Vector 156 Occ=0.000000D+00 E= 9.544202D-01
MO Center= -3.3D-01, 7.6D-02, 2.0D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.898714 5 C s 97 -4.893319 4 C s
10 -4.809230 1 N s 285 4.427438 11 N s
39 4.052758 2 C s 155 3.991593 6 C s
281 -3.894810 11 N s 43 -3.797255 2 C s
194 -3.071973 8 C s 383 -2.876720 20 H s
Vector 157 Occ=0.000000D+00 E= 9.669866D-01
MO Center= -1.3D+00, 7.2D-01, 1.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.311525 8 C s 155 4.470710 6 C s
97 3.905771 4 C s 126 -3.138879 5 C s
281 3.067458 11 N s 101 2.609708 4 C s
130 -2.615253 5 C s 383 -2.393479 20 H s
72 -2.349281 3 O s 13 2.316675 1 N pz
Vector 158 Occ=0.000000D+00 E= 9.902241D-01
MO Center= -6.9D-01, 1.6D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.273850 11 N s 198 5.922601 8 C s
10 4.470311 1 N s 13 -4.338514 1 N pz
155 -4.119940 6 C s 194 4.099044 8 C s
42 3.933844 2 C pz 72 3.759153 3 O s
285 -3.667407 11 N s 161 3.206268 6 C py
Vector 159 Occ=0.000000D+00 E= 1.013793D+00
MO Center= 3.6D-01, -3.9D-01, -3.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.962366 6 C s 43 -7.618591 2 C s
10 -6.621125 1 N s 39 5.195143 2 C s
130 4.219374 5 C s 194 -3.835569 8 C s
101 3.800649 4 C s 40 -3.770277 2 C px
126 -3.459738 5 C s 196 -3.183946 8 C py
Vector 160 Occ=0.000000D+00 E= 1.020057D+00
MO Center= -1.1D-01, -1.1D-01, 3.8D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.338977 8 C s 256 -4.848964 10 O s
126 -4.477789 5 C s 198 2.636418 8 C s
101 -2.618736 4 C s 281 -2.581789 11 N s
39 -1.867205 2 C s 155 1.876052 6 C s
42 1.727318 2 C pz 97 1.703150 4 C s
Vector 161 Occ=0.000000D+00 E= 1.027338D+00
MO Center= -3.0D-01, 2.1D-01, -9.3D-03, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.950720 5 C s 130 9.421010 5 C s
97 -9.359943 4 C s 159 8.672186 6 C s
101 -6.427114 4 C s 198 -5.474859 8 C s
39 -5.008458 2 C s 158 -4.512841 6 C pz
197 4.181977 8 C pz 72 4.107586 3 O s
Vector 162 Occ=0.000000D+00 E= 1.039245D+00
MO Center= -8.9D-01, 4.4D-01, -8.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.772441 4 C s 155 4.281386 6 C s
256 -3.875753 10 O s 39 -3.728254 2 C s
72 3.554140 3 O s 42 3.513397 2 C pz
126 -3.178265 5 C s 10 2.996878 1 N s
41 -2.842509 2 C py 68 2.835141 3 O s
Vector 163 Occ=0.000000D+00 E= 1.046238D+00
MO Center= 1.1D-01, 2.9D-01, 1.5D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.600451 5 C s 101 5.449716 4 C s
159 -5.445335 6 C s 97 5.360268 4 C s
285 4.832112 11 N s 68 4.421515 3 O s
40 -4.349520 2 C px 39 -4.198171 2 C s
281 4.146979 11 N s 155 -3.893279 6 C s
Vector 164 Occ=0.000000D+00 E= 1.058072D+00
MO Center= 3.3D-01, -3.7D-01, -2.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 6.896473 8 C s 97 5.802531 4 C s
155 -5.805343 6 C s 256 -5.123408 10 O s
194 4.819685 8 C s 281 4.586616 11 N s
130 -3.081014 5 C s 161 2.530007 6 C py
101 -2.320323 4 C s 13 2.141423 1 N pz
Vector 165 Occ=0.000000D+00 E= 1.073213D+00
MO Center= 4.8D-01, 2.5D-01, -2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.351078 4 C s 159 -8.160732 6 C s
126 -7.870756 5 C s 130 -7.844696 5 C s
198 7.493643 8 C s 97 6.161996 4 C s
194 6.161799 8 C s 285 5.722569 11 N s
43 -5.046385 2 C s 72 3.733177 3 O s
Vector 166 Occ=0.000000D+00 E= 1.081149D+00
MO Center= 4.8D-01, -3.2D-01, 9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.407792 6 C s 126 -9.835175 5 C s
101 -6.280348 4 C s 194 -4.559534 8 C s
97 3.957153 4 C s 281 -3.945881 11 N s
43 3.683543 2 C s 128 3.425956 5 C py
198 -2.797665 8 C s 156 -2.654848 6 C px
Vector 167 Occ=0.000000D+00 E= 1.095461D+00
MO Center= -4.4D-03, -1.1D-01, 1.4D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.153178 4 C s 43 -10.528002 2 C s
159 -7.561323 6 C s 39 -6.300119 2 C s
97 6.077314 4 C s 40 -3.463770 2 C px
42 -3.219823 2 C pz 46 -3.201340 2 C pz
126 3.203528 5 C s 252 3.187167 10 O s
Vector 168 Occ=0.000000D+00 E= 1.106950D+00
MO Center= 4.6D-01, -4.5D-01, -1.8D-03, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.669283 4 C s 126 -7.653586 5 C s
159 -5.770326 6 C s 72 5.727723 3 O s
155 5.728376 6 C s 42 4.401248 2 C pz
43 -3.662792 2 C s 160 3.384611 6 C px
102 2.936153 4 C px 256 2.927122 10 O s
Vector 169 Occ=0.000000D+00 E= 1.117507D+00
MO Center= 2.9D-02, 1.6D-01, -3.1D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -10.052517 4 C s 39 9.619601 2 C s
155 -7.934191 6 C s 281 6.480020 11 N s
72 -5.664023 3 O s 126 5.310453 5 C s
198 4.646103 8 C s 130 -4.384218 5 C s
40 3.810060 2 C px 256 -3.828024 10 O s
Vector 170 Occ=0.000000D+00 E= 1.125981D+00
MO Center= 1.7D-01, -2.4D-01, 4.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.511268 10 O s 155 5.179378 6 C s
194 -5.110183 8 C s 128 2.550909 5 C py
198 2.514916 8 C s 157 -2.392959 6 C py
281 -2.156817 11 N s 72 2.102034 3 O s
197 2.099329 8 C pz 256 -2.102769 10 O s
Vector 171 Occ=0.000000D+00 E= 1.134710D+00
MO Center= 5.7D-01, 1.5D-01, -1.3D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.539759 10 O s 130 5.095614 5 C s
159 4.370976 6 C s 158 -4.288145 6 C pz
194 -4.079206 8 C s 155 3.935162 6 C s
285 -3.906788 11 N s 160 -3.495071 6 C px
101 -3.456398 4 C s 197 3.349406 8 C pz
Vector 172 Occ=0.000000D+00 E= 1.149539D+00
MO Center= 1.4D-01, -3.0D-01, 3.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.393592 4 C s 126 -7.237804 5 C s
101 -7.147078 4 C s 198 4.437995 8 C s
194 4.096030 8 C s 43 3.768849 2 C s
159 3.203504 6 C s 131 -3.161732 5 C px
72 2.893546 3 O s 281 2.757629 11 N s
Vector 173 Occ=0.000000D+00 E= 1.155192D+00
MO Center= 5.7D-01, -1.4D+00, 6.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.087372 4 C s 159 -7.118640 6 C s
227 -5.528827 9 O s 130 -5.256299 5 C s
281 4.837533 11 N s 256 4.423178 10 O s
201 4.159933 8 C pz 285 4.179167 11 N s
198 3.444125 8 C s 43 -3.331345 2 C s
Vector 174 Occ=0.000000D+00 E= 1.166027D+00
MO Center= -1.6D-01, 4.7D-01, -3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.350855 4 C s 198 9.623078 8 C s
43 -7.044729 2 C s 39 -5.696745 2 C s
159 -5.532387 6 C s 68 4.875100 3 O s
97 4.869679 4 C s 14 4.798754 1 N s
72 -4.314739 3 O s 256 -3.384693 10 O s
Vector 175 Occ=0.000000D+00 E= 1.177493D+00
MO Center= 3.2D-01, -1.2D-01, 2.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.185356 4 C s 43 3.804354 2 C s
285 3.459749 11 N s 10 3.019280 1 N s
155 -2.262468 6 C s 130 -2.166455 5 C s
129 2.076449 5 C pz 100 -2.047050 4 C pz
158 1.915230 6 C pz 281 -1.799373 11 N s
Vector 176 Occ=0.000000D+00 E= 1.181133D+00
MO Center= 4.5D-03, -3.3D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.264992 8 C s 101 -8.313051 4 C s
97 -6.297541 4 C s 227 -5.227417 9 O s
39 5.020629 2 C s 252 5.011680 10 O s
223 4.464975 9 O s 43 3.831579 2 C s
130 -3.663963 5 C s 285 -3.633254 11 N s
Vector 177 Occ=0.000000D+00 E= 1.191133D+00
MO Center= 3.8D-01, -5.5D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -9.090378 8 C s 101 8.339154 4 C s
194 -8.212931 8 C s 155 7.079271 6 C s
256 7.000319 10 O s 97 -5.028033 4 C s
159 -4.601566 6 C s 126 -4.380324 5 C s
160 4.031120 6 C px 227 3.781297 9 O s
Vector 178 Occ=0.000000D+00 E= 1.205308D+00
MO Center= -1.8D-01, -2.2D-01, 2.0D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.181149 8 C s 194 6.708295 8 C s
155 -5.416911 6 C s 223 4.373719 9 O s
227 -4.288541 9 O s 256 -3.772340 10 O s
281 3.264805 11 N s 99 -2.803977 4 C py
159 2.745854 6 C s 285 -2.525050 11 N s
Vector 179 Occ=0.000000D+00 E= 1.209178D+00
MO Center= 1.7D-02, -8.8D-02, 6.9D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -5.949686 6 C s 194 5.892882 8 C s
101 5.487189 4 C s 285 4.735295 11 N s
159 -4.026567 6 C s 198 -3.831378 8 C s
252 -3.691761 10 O s 97 3.598992 4 C s
10 3.073092 1 N s 99 2.745070 4 C py
Vector 180 Occ=0.000000D+00 E= 1.223505D+00
MO Center= 3.3D-01, 8.9D-02, 4.4D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.614005 6 C s 194 -9.604977 8 C s
97 -8.677009 4 C s 101 -8.011531 4 C s
43 4.867499 2 C s 42 3.906069 2 C pz
281 -3.123307 11 N s 190 3.030426 8 C s
198 2.905839 8 C s 129 2.722007 5 C pz
Vector 181 Occ=0.000000D+00 E= 1.225653D+00
MO Center= -3.5D-02, 3.9D-01, 2.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.036983 4 C s 285 8.536599 11 N s
97 6.302943 4 C s 159 -5.949084 6 C s
155 5.027465 6 C s 194 -4.638120 8 C s
100 -4.566390 4 C pz 130 -3.640549 5 C s
157 -3.429683 6 C py 39 -3.355470 2 C s
Vector 182 Occ=0.000000D+00 E= 1.240210D+00
MO Center= -5.0D-02, -3.4D-01, 3.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.978808 6 C s 101 -4.089349 4 C s
162 4.009172 6 C pz 281 -3.941354 11 N s
131 -3.363493 5 C px 285 3.099337 11 N s
126 -3.042882 5 C s 10 2.800727 1 N s
252 -2.696899 10 O s 40 2.312162 2 C px
Vector 183 Occ=0.000000D+00 E= 1.257709D+00
MO Center= 4.1D-01, 2.7D-01, -7.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.070383 11 N s 130 -7.493365 5 C s
101 6.639132 4 C s 159 -6.344013 6 C s
97 5.966155 4 C s 43 4.764730 2 C s
155 -4.225616 6 C s 160 3.871106 6 C px
383 -3.335148 20 H s 252 -3.039338 10 O s
Vector 184 Occ=0.000000D+00 E= 1.261151D+00
MO Center= -2.2D-02, 5.0D-01, 5.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.364147 2 C s 43 6.643215 2 C s
126 6.257891 5 C s 101 -5.497178 4 C s
285 4.047456 11 N s 14 -3.118769 1 N s
159 3.078132 6 C s 128 -2.879053 5 C py
198 -2.783054 8 C s 99 2.671279 4 C py
Vector 185 Occ=0.000000D+00 E= 1.282846D+00
MO Center= -6.6D-01, 6.6D-01, -4.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.666912 4 C s 97 -7.220546 4 C s
159 -5.250956 6 C s 198 -5.043352 8 C s
194 4.954834 8 C s 102 4.214411 4 C px
285 3.866508 11 N s 223 -3.420672 9 O s
131 3.350352 5 C px 161 -2.797894 6 C py
Vector 186 Occ=0.000000D+00 E= 1.294584D+00
MO Center= 4.3D-01, -5.2D-01, 4.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.633124 4 C s 126 -15.024239 5 C s
97 13.405831 4 C s 159 -10.698185 6 C s
39 -6.747860 2 C s 252 6.468186 10 O s
285 6.434099 11 N s 43 -6.324176 2 C s
130 -5.910119 5 C s 197 5.855244 8 C pz
Vector 187 Occ=0.000000D+00 E= 1.311651D+00
MO Center= -3.9D-01, 4.4D-01, 1.9D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -13.918501 4 C s 97 -13.420144 4 C s
39 13.231300 2 C s 43 6.472373 2 C s
42 6.254196 2 C pz 155 6.237402 6 C s
100 5.173499 4 C pz 159 5.189459 6 C s
41 -4.423586 2 C py 281 -4.426942 11 N s
Vector 188 Occ=0.000000D+00 E= 1.319304D+00
MO Center= 2.4D-02, 2.5D-02, 8.4D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 12.513009 6 C s 285 10.028559 11 N s
194 -9.879133 8 C s 130 -8.459601 5 C s
159 -7.397545 6 C s 101 6.506394 4 C s
196 -4.823762 8 C py 157 -4.797611 6 C py
383 -4.641167 20 H s 126 -4.550021 5 C s
Vector 189 Occ=0.000000D+00 E= 1.332715D+00
MO Center= 6.0D-02, 3.5D-01, 2.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.106965 2 C s 101 -12.719525 4 C s
97 8.981341 4 C s 130 -8.254228 5 C s
155 -4.713175 6 C s 198 4.444786 8 C s
281 4.285687 11 N s 223 4.102131 9 O s
104 3.894996 4 C pz 157 3.891596 6 C py
Vector 190 Occ=0.000000D+00 E= 1.347624D+00
MO Center= 3.4D-01, 2.6D-01, 6.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.490210 4 C s 159 -8.159508 6 C s
194 7.439078 8 C s 155 -5.836572 6 C s
130 -4.505729 5 C s 285 4.215694 11 N s
281 3.603631 11 N s 97 -3.467725 4 C s
102 3.446644 4 C px 131 3.441885 5 C px
Vector 191 Occ=0.000000D+00 E= 1.357843D+00
MO Center= -6.3D-01, 7.3D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.890195 3 O s 130 -6.163987 5 C s
43 5.470238 2 C s 155 5.478144 6 C s
39 -5.255883 2 C s 42 5.100299 2 C pz
159 -4.820234 6 C s 194 -3.815044 8 C s
223 3.736451 9 O s 41 -2.827039 2 C py
Vector 192 Occ=0.000000D+00 E= 1.362484D+00
MO Center= -5.3D-01, 7.8D-01, 8.1D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.530210 2 C s 43 -7.465191 2 C s
97 -5.486924 4 C s 285 -5.136895 11 N s
35 -3.712819 2 C s 155 3.189593 6 C s
56 -2.740022 2 C dyy 58 -2.691667 2 C dzz
102 -2.695187 4 C px 103 2.563399 4 C py
Vector 193 Occ=0.000000D+00 E= 1.377582D+00
MO Center= -4.5D-01, 2.1D-01, 2.1D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.672863 2 C s 155 13.358079 6 C s
97 -7.887888 4 C s 194 -7.690787 8 C s
14 -3.761686 1 N s 126 -3.735236 5 C s
151 -3.506542 6 C s 130 3.307487 5 C s
100 2.980419 4 C pz 35 -2.920598 2 C s
Vector 194 Occ=0.000000D+00 E= 1.404009D+00
MO Center= 5.6D-01, -1.6D-01, 2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 10.272282 8 C s 10 4.424889 1 N s
158 -4.116522 6 C pz 190 -3.535793 8 C s
252 3.448706 10 O s 40 3.360841 2 C px
42 -2.903289 2 C pz 128 -2.916882 5 C py
72 -2.901812 3 O s 197 2.880981 8 C pz
Vector 195 Occ=0.000000D+00 E= 1.409096D+00
MO Center= 2.0D-01, -1.4D-01, 9.7D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 16.199337 4 C s 194 11.191741 8 C s
159 -10.481930 6 C s 39 -8.984961 2 C s
43 -7.702584 2 C s 198 6.405119 8 C s
130 -5.374443 5 C s 281 -4.368347 11 N s
363 4.360593 18 H s 256 -4.250095 10 O s
Vector 196 Occ=0.000000D+00 E= 1.424162D+00
MO Center= -1.2D+00, 6.3D-01, 1.8D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.455354 2 C s 130 -8.761366 5 C s
155 -7.461839 6 C s 194 5.195683 8 C s
68 -5.018778 3 O s 42 -4.298073 2 C pz
198 4.079997 8 C s 281 4.002266 11 N s
10 3.963980 1 N s 101 -3.917034 4 C s
Vector 197 Occ=0.000000D+00 E= 1.428647D+00
MO Center= -5.3D-01, 3.4D-01, 3.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.930529 5 C s 159 8.801137 6 C s
130 6.893998 5 C s 68 5.350390 3 O s
97 5.124995 4 C s 101 -5.023395 4 C s
155 -4.914281 6 C s 40 -4.261776 2 C px
102 -4.181529 4 C px 131 -3.571531 5 C px
Vector 198 Occ=0.000000D+00 E= 1.433482D+00
MO Center= -8.8D-01, 6.8D-01, 5.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.502852 6 C s 101 6.241266 4 C s
97 5.936836 4 C s 194 -4.924146 8 C s
281 4.096057 11 N s 100 -3.932752 4 C pz
285 3.192343 11 N s 104 -2.993189 4 C pz
127 2.805313 5 C px 157 -2.790805 6 C py
Vector 199 Occ=0.000000D+00 E= 1.456706D+00
MO Center= -7.9D-01, 7.1D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.184214 4 C s 43 6.695295 2 C s
285 6.544152 11 N s 130 -5.593942 5 C s
101 -5.063921 4 C s 281 4.349606 11 N s
157 -4.067003 6 C py 198 3.642118 8 C s
196 -2.743748 8 C py 104 2.610808 4 C pz
Vector 200 Occ=0.000000D+00 E= 1.463242D+00
MO Center= 2.7D-01, -1.8D-02, 3.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.861033 4 C s 194 -8.408816 8 C s
43 -6.123749 2 C s 159 -5.950915 6 C s
281 5.051399 11 N s 98 -4.743513 4 C px
39 -4.392779 2 C s 131 3.188364 5 C px
151 -3.122708 6 C s 256 3.129676 10 O s
Vector 201 Occ=0.000000D+00 E= 1.472462D+00
MO Center= -1.3D-01, 5.0D-01, 4.6D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.746413 4 C s 285 -4.903744 11 N s
198 4.866975 8 C s 39 -4.731521 2 C s
155 4.433145 6 C s 101 -4.156622 4 C s
43 4.002544 2 C s 223 3.324234 9 O s
42 -3.017254 2 C pz 126 2.331686 5 C s
Vector 202 Occ=0.000000D+00 E= 1.489695D+00
MO Center= -6.7D-01, 6.5D-01, 5.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.800867 4 C s 43 -17.798071 2 C s
159 -13.641779 6 C s 39 -10.052262 2 C s
155 -9.291842 6 C s 97 6.642580 4 C s
104 -5.076013 4 C pz 281 4.639319 11 N s
160 4.423402 6 C px 68 -4.323225 3 O s
Vector 203 Occ=0.000000D+00 E= 1.498055D+00
MO Center= -4.5D-02, 4.8D-01, 3.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.894822 4 C s 159 -7.921056 6 C s
130 -7.414828 5 C s 126 6.518788 5 C s
43 -5.876076 2 C s 155 -5.635296 6 C s
198 5.128059 8 C s 122 -4.508652 5 C s
39 -4.289389 2 C s 14 3.570693 1 N s
Vector 204 Occ=0.000000D+00 E= 1.505286D+00
MO Center= 1.3D+00, 2.3D-01, 5.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.594803 5 C s 198 -7.523554 8 C s
133 -5.292204 5 C pz 285 -4.455709 11 N s
160 4.393296 6 C px 39 4.342586 2 C s
159 4.204492 6 C s 177 -3.839397 7 H s
353 -3.695637 17 H s 132 3.496317 5 C py
Vector 205 Occ=0.000000D+00 E= 1.511383D+00
MO Center= -1.3D-01, 2.7D-01, 5.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.917343 4 C s 198 11.582128 8 C s
155 8.805315 6 C s 130 -8.343961 5 C s
159 -6.667122 6 C s 101 6.013479 4 C s
194 -5.516259 8 C s 126 -4.888536 5 C s
161 4.303826 6 C py 197 4.197500 8 C pz
Vector 206 Occ=0.000000D+00 E= 1.532636D+00
MO Center= 5.6D-02, 5.4D-01, -2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.150456 4 C s 155 7.047120 6 C s
97 6.512867 4 C s 43 -4.316513 2 C s
130 3.696459 5 C s 197 3.363542 8 C pz
39 -3.207352 2 C s 223 -3.015664 9 O s
252 3.013951 10 O s 151 -2.938561 6 C s
Vector 207 Occ=0.000000D+00 E= 1.545553D+00
MO Center= 2.7D-01, 4.3D-01, 5.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.330814 4 C s 97 -13.370018 4 C s
159 -9.168025 6 C s 155 8.261380 6 C s
285 7.720729 11 N s 43 -5.923704 2 C s
130 -5.873502 5 C s 160 5.640142 6 C px
93 5.496959 4 C s 39 5.469225 2 C s
Vector 208 Occ=0.000000D+00 E= 1.556266D+00
MO Center= 5.4D-01, 4.1D-03, 3.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.589306 6 C s 97 -10.562032 4 C s
101 -5.932426 4 C s 159 5.736344 6 C s
130 5.645423 5 C s 151 -5.565348 6 C s
39 -4.525317 2 C s 174 -4.386964 6 C dzz
343 -4.090455 16 H s 14 3.778069 1 N s
Vector 209 Occ=0.000000D+00 E= 1.583860D+00
MO Center= 5.2D-01, -9.9D-02, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.448302 4 C s 43 -14.765279 2 C s
159 -10.074366 6 C s 194 7.782561 8 C s
126 -7.356545 5 C s 158 3.728823 6 C pz
223 3.548898 9 O s 104 -3.452870 4 C pz
198 3.309525 8 C s 155 -3.123628 6 C s
Vector 210 Occ=0.000000D+00 E= 1.592815D+00
MO Center= 3.6D-01, 4.5D-01, 4.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.254244 5 C s 130 10.742001 5 C s
281 -9.227686 11 N s 159 8.750097 6 C s
194 -6.804965 8 C s 97 -5.736558 4 C s
198 -5.753536 8 C s 285 -5.552812 11 N s
101 -4.726739 4 C s 158 -4.440054 6 C pz
Vector 211 Occ=0.000000D+00 E= 1.603916D+00
MO Center= 5.9D-01, -2.2D-01, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.680541 6 C s 281 -6.089107 11 N s
43 -4.703752 2 C s 130 4.352447 5 C s
285 -4.347279 11 N s 39 -3.674480 2 C s
151 -3.613398 6 C s 283 2.873084 11 N py
158 -2.855749 6 C pz 172 -2.790823 6 C dyy
Vector 212 Occ=0.000000D+00 E= 1.608186D+00
MO Center= -1.9D-02, 4.0D-01, 4.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.605310 4 C s 43 -9.403820 2 C s
159 -8.154548 6 C s 97 7.411451 4 C s
130 -3.958502 5 C s 198 3.446916 8 C s
194 -3.378183 8 C s 281 -3.367776 11 N s
285 3.301255 11 N s 128 -3.155221 5 C py
Vector 213 Occ=0.000000D+00 E= 1.619968D+00
MO Center= -3.0D-02, 8.8D-02, 3.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.826131 4 C s 155 13.009062 6 C s
159 -7.822016 6 C s 133 -3.846210 5 C pz
151 -3.836516 6 C s 198 3.819204 8 C s
196 -3.544335 8 C py 126 3.513630 5 C s
131 3.273671 5 C px 169 -3.275953 6 C dxx
Vector 214 Occ=0.000000D+00 E= 1.627983D+00
MO Center= 3.6D-01, -2.5D-01, 5.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.542459 4 C s 159 -6.243674 6 C s
198 5.025250 8 C s 43 -4.754682 2 C s
194 -4.639946 8 C s 39 -4.367723 2 C s
130 -3.604143 5 C s 126 -3.576692 5 C s
14 3.015070 1 N s 155 2.884396 6 C s
Vector 215 Occ=0.000000D+00 E= 1.654560D+00
MO Center= -1.9D-01, 4.4D-01, 1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 17.114470 6 C s 126 -9.544296 5 C s
281 -9.268762 11 N s 101 -8.272533 4 C s
197 6.519196 8 C pz 158 -6.325229 6 C pz
97 -6.084092 4 C s 223 -5.240186 9 O s
156 -4.834530 6 C px 151 -4.794146 6 C s
Vector 216 Occ=0.000000D+00 E= 1.679967D+00
MO Center= 3.8D-01, -2.0D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.757136 6 C s 97 9.396209 4 C s
126 -8.485277 5 C s 130 -7.801283 5 C s
194 -7.607382 8 C s 198 6.129170 8 C s
39 -5.650643 2 C s 156 -5.601307 6 C px
43 5.252028 2 C s 101 -5.068404 4 C s
Vector 217 Occ=0.000000D+00 E= 1.685568D+00
MO Center= 6.9D-01, 1.1D-01, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.795518 6 C s 97 10.035018 4 C s
101 8.921629 4 C s 159 -6.021046 6 C s
126 -5.717066 5 C s 40 -3.908133 2 C px
39 -3.874584 2 C s 43 -3.619121 2 C s
10 -3.206534 1 N s 198 2.904550 8 C s
Vector 218 Occ=0.000000D+00 E= 1.699707D+00
MO Center= 1.5D-01, 1.9D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.647441 4 C s 130 -10.212226 5 C s
159 -8.953096 6 C s 285 8.801156 11 N s
101 8.106589 4 C s 281 7.293385 11 N s
39 -5.913515 2 C s 93 -5.158487 4 C s
114 -3.811477 4 C dyy 160 3.770761 6 C px
Vector 219 Occ=0.000000D+00 E= 1.723743D+00
MO Center= 4.6D-01, -2.5D-01, 4.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.337363 6 C s 39 5.511506 2 C s
194 -4.978822 8 C s 101 -4.840788 4 C s
281 -3.379113 11 N s 151 -3.124127 6 C s
97 -3.042096 4 C s 43 2.936545 2 C s
126 -2.772740 5 C s 158 -2.690628 6 C pz
Vector 220 Occ=0.000000D+00 E= 1.741507D+00
MO Center= 2.4D-01, -1.7D-01, -1.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 13.299748 4 C s 126 -9.837224 5 C s
39 -5.026264 2 C s 122 4.808800 5 C s
285 4.656984 11 N s 93 -4.192672 4 C s
281 3.973003 11 N s 223 -3.424085 9 O s
256 3.436720 10 O s 101 3.341635 4 C s
Vector 221 Occ=0.000000D+00 E= 1.761475D+00
MO Center= 2.0D-03, -4.9D-02, 3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -17.407790 6 C s 97 16.764039 4 C s
39 -10.327437 2 C s 194 10.106615 8 C s
93 -6.134414 4 C s 285 5.887194 11 N s
151 5.073721 6 C s 156 4.572260 6 C px
128 -4.290289 5 C py 116 -4.146188 4 C dzz
Vector 222 Occ=0.000000D+00 E= 1.773294D+00
MO Center= -6.0D-01, 4.1D-01, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.232027 11 N s 97 -4.354161 4 C s
39 4.174481 2 C s 302 -3.511770 12 H s
42 3.487797 2 C pz 13 -2.965349 1 N pz
197 -2.908886 8 C pz 158 2.869604 6 C pz
68 2.630319 3 O s 223 2.463653 9 O s
Vector 223 Occ=0.000000D+00 E= 1.796080D+00
MO Center= 4.6D-01, 2.5D-01, -3.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -13.322778 5 C s 101 12.692492 4 C s
97 11.225017 4 C s 43 -10.206457 2 C s
122 5.587795 5 C s 155 5.577422 6 C s
39 -4.740012 2 C s 130 4.132570 5 C s
282 4.028905 11 N px 160 3.800961 6 C px
Vector 224 Occ=0.000000D+00 E= 1.823360D+00
MO Center= -8.4D-01, 2.7D-01, -1.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.340081 5 C s 101 -7.520552 4 C s
281 -6.600744 11 N s 159 5.851030 6 C s
122 -5.432394 5 C s 97 -4.955327 4 C s
285 -4.370923 11 N s 130 3.964299 5 C s
11 -3.908748 1 N px 10 -3.877576 1 N s
Vector 225 Occ=0.000000D+00 E= 1.853399D+00
MO Center= -3.1D-01, 5.2D-01, -3.1D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.679726 6 C s 97 -11.820489 4 C s
101 -10.388514 4 C s 281 -8.329681 11 N s
285 -6.562233 11 N s 159 5.826667 6 C s
130 4.916997 5 C s 40 4.150097 2 C px
42 4.134062 2 C pz 100 3.727619 4 C pz
Vector 226 Occ=0.000000D+00 E= 1.867804D+00
MO Center= 3.1D-01, 4.6D-01, -4.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.662137 4 C s 155 8.603022 6 C s
194 -4.861000 8 C s 39 -4.503522 2 C s
101 -3.879447 4 C s 283 2.903124 11 N py
169 -2.747240 6 C dxx 196 -2.587101 8 C py
372 -2.471656 19 H s 198 2.419869 8 C s
Vector 227 Occ=0.000000D+00 E= 1.885356D+00
MO Center= -2.2D-02, 4.7D-01, -2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.370092 5 C s 155 -7.763089 6 C s
10 7.314448 1 N s 122 -4.617836 5 C s
281 -3.540662 11 N s 129 -3.419672 5 C pz
145 -3.336519 5 C dzz 101 2.974975 4 C s
198 -2.980375 8 C s 97 -2.871113 4 C s
Vector 228 Occ=0.000000D+00 E= 1.896355D+00
MO Center= 6.0D-01, -7.6D-01, -2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.366311 8 C s 155 -5.302213 6 C s
10 4.862781 1 N s 285 -4.693512 11 N s
97 -4.394246 4 C s 281 3.375317 11 N s
282 3.286569 11 N px 382 3.018336 20 H s
162 -2.766823 6 C pz 40 2.569418 2 C px
Vector 229 Occ=0.000000D+00 E= 1.919426D+00
MO Center= 5.7D-01, -6.6D-01, 1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -4.983853 5 C s 126 4.913895 5 C s
159 -4.171536 6 C s 101 3.880260 4 C s
223 -3.719204 9 O s 97 -3.344331 4 C s
155 2.773066 6 C s 352 2.734815 17 H s
128 -2.692107 5 C py 285 2.669368 11 N s
Vector 230 Occ=0.000000D+00 E= 1.947576D+00
MO Center= 3.3D-01, 1.4D-01, -8.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.212937 5 C s 285 -3.890926 11 N s
97 -3.840803 4 C s 122 -3.859618 5 C s
145 -3.599801 5 C dzz 130 3.570449 5 C s
159 3.575290 6 C s 98 -3.333595 4 C px
129 -3.279336 5 C pz 281 2.598296 11 N s
Vector 231 Occ=0.000000D+00 E= 1.974349D+00
MO Center= -1.6D+00, 1.1D+00, -2.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 18.431514 1 N s 43 7.464132 2 C s
126 -7.312951 5 C s 97 6.450983 4 C s
14 -6.405060 1 N s 39 -4.169659 2 C s
40 3.491708 2 C px 155 3.466857 6 C s
312 -3.404877 13 H s 101 -2.937614 4 C s
Vector 232 Occ=0.000000D+00 E= 2.011781D+00
MO Center= 9.4D-01, -2.2D-01, -6.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.386572 5 C s 155 -5.275675 6 C s
130 5.043208 5 C s 198 -4.788952 8 C s
159 4.311104 6 C s 158 -3.507822 6 C pz
284 -3.226604 11 N pz 10 -3.170164 1 N s
122 -3.106739 5 C s 143 -2.820406 5 C dyy
Vector 233 Occ=0.000000D+00 E= 2.077675D+00
MO Center= 5.8D-01, -1.3D+00, -4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.018055 5 C s 10 4.519746 1 N s
159 4.343270 6 C s 285 -4.345680 11 N s
155 -3.309494 6 C s 281 2.826887 11 N s
198 -2.756930 8 C s 126 2.363086 5 C s
194 2.242970 8 C s 42 -1.991538 2 C pz
Vector 234 Occ=0.000000D+00 E= 2.095872D+00
MO Center= -1.3D+00, 1.0D+00, -6.1D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.935233 1 N s 101 -4.745985 4 C s
281 -4.096047 11 N s 14 -4.012789 1 N s
126 -4.013159 5 C s 55 3.795409 2 C dxz
159 3.434639 6 C s 312 3.162476 13 H s
130 3.030368 5 C s 97 2.985544 4 C s
Vector 235 Occ=0.000000D+00 E= 2.139662D+00
MO Center= -6.5D-01, 9.6D-01, -5.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.374579 5 C s 97 -4.982620 4 C s
159 4.811199 6 C s 126 4.284628 5 C s
198 -4.106209 8 C s 158 -3.615569 6 C pz
285 -2.886831 11 N s 162 -2.503730 6 C pz
101 -2.486571 4 C s 332 -2.229828 15 H s
Vector 236 Occ=0.000000D+00 E= 2.201294D+00
MO Center= 9.1D-02, 1.7D-02, -2.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.693939 4 C s 126 -3.884221 5 C s
68 3.124543 3 O s 285 2.524872 11 N s
159 -2.484328 6 C s 97 2.330442 4 C s
14 -2.297121 1 N s 382 1.864333 20 H s
40 -1.727618 2 C px 198 -1.522728 8 C s
Vector 237 Occ=0.000000D+00 E= 2.263254D+00
MO Center= -1.5D+00, 8.4D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.818078 4 C s 302 5.083065 12 H s
10 4.480382 1 N s 24 -3.590726 1 N dxx
29 -3.507172 1 N dzz 6 -3.437488 1 N s
159 -3.201674 6 C s 281 -3.082461 11 N s
14 -2.848375 1 N s 27 -2.744696 1 N dyy
Vector 238 Occ=0.000000D+00 E= 2.267841D+00
MO Center= 3.3D-01, -8.3D-03, -8.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.639014 11 N s 285 -7.302459 11 N s
130 6.096298 5 C s 159 5.486218 6 C s
155 -5.166031 6 C s 295 -4.026477 11 N dxx
101 -3.759910 4 C s 277 -3.777429 11 N s
162 -3.595520 6 C pz 372 3.581257 19 H s
Vector 239 Occ=0.000000D+00 E= 2.304673D+00
MO Center= 6.2D-01, -5.9D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.397277 3 O s 126 -3.335559 5 C s
382 3.193389 20 H s 210 2.362835 8 C dxz
362 -2.080943 18 H s 171 -1.963671 6 C dxz
43 1.940812 2 C s 101 1.898101 4 C s
53 -1.871801 2 C dxx 252 1.879474 10 O s
Vector 240 Occ=0.000000D+00 E= 2.318410D+00
MO Center= 9.5D-01, -1.4D+00, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 10.284960 10 O s 155 5.760487 6 C s
212 -4.672526 8 C dyz 197 3.875718 8 C pz
198 3.605508 8 C s 173 -3.109079 6 C dyz
194 -3.118144 8 C s 254 3.072806 10 O py
362 -2.894605 18 H s 281 -2.758185 11 N s
Vector 241 Occ=0.000000D+00 E= 2.369713D+00
MO Center= 9.1D-01, -1.6D+00, -3.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 7.345444 10 O s 130 -3.308148 5 C s
197 2.888404 8 C pz 213 -2.703171 8 C dzz
254 2.704113 10 O py 173 2.551612 6 C dyz
212 2.457817 8 C dyz 198 2.433227 8 C s
190 -2.256746 8 C s 255 2.251192 10 O pz
Vector 242 Occ=0.000000D+00 E= 2.438743D+00
MO Center= 8.5D-01, -1.4D+00, -9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -5.555273 5 C s 155 5.553271 6 C s
159 -5.548700 6 C s 362 -5.460801 18 H s
101 5.137478 4 C s 252 4.968747 10 O s
198 3.992349 8 C s 281 -3.873189 11 N s
285 3.641435 11 N s 254 2.960405 10 O py
Vector 243 Occ=0.000000D+00 E= 2.516993D+00
MO Center= -1.1D+00, 1.2D+00, -4.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.488986 4 C s 312 -3.918710 13 H s
68 3.419585 3 O s 155 -3.355081 6 C s
126 2.674885 5 C s 57 2.629033 2 C dyz
69 -2.270818 3 O px 58 -2.230064 2 C dzz
285 -1.832475 11 N s 43 -1.819211 2 C s
Vector 244 Occ=0.000000D+00 E= 2.585025D+00
MO Center= -3.3D-01, 3.3D-01, -2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.242131 3 O s 223 -6.712042 9 O s
155 6.037588 6 C s 42 5.573351 2 C pz
101 -4.446423 4 C s 97 -4.004691 4 C s
72 3.782412 3 O s 197 3.687611 8 C pz
71 3.385477 3 O pz 41 -3.048621 2 C py
Vector 245 Occ=0.000000D+00 E= 2.602876D+00
MO Center= 1.7D-01, -6.6D-01, 3.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 9.274119 9 O s 68 6.730717 3 O s
197 -5.286521 8 C pz 226 -3.792695 9 O pz
42 3.717177 2 C pz 101 -3.257143 4 C s
198 3.231488 8 C s 256 -3.215977 10 O s
97 -2.914141 4 C s 190 -2.793521 8 C s
Vector 246 Occ=0.000000D+00 E= 2.650212D+00
MO Center= 9.1D-01, -1.8D+00, 2.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.073666 5 C s 213 3.039158 8 C dzz
285 -2.826894 11 N s 155 2.728956 6 C s
198 -2.124014 8 C s 225 -1.961867 9 O py
362 -1.892397 18 H s 211 -1.812694 8 C dyy
197 1.760672 8 C pz 223 -1.598501 9 O s
Vector 247 Occ=0.000000D+00 E= 2.747557D+00
MO Center= -1.7D+00, 9.4D-01, 3.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.737203 2 C s 101 -8.879741 4 C s
14 -6.958294 1 N s 10 6.457556 1 N s
46 2.774166 2 C pz 130 -2.604727 5 C s
312 -2.509305 13 H s 159 2.358924 6 C s
302 -2.309011 12 H s 285 2.275262 11 N s
Vector 248 Occ=0.000000D+00 E= 2.763127D+00
MO Center= 4.3D-01, 4.7D-01, -2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.356905 4 C s 159 -5.844993 6 C s
198 -4.724281 8 C s 155 -3.291617 6 C s
97 3.169284 4 C s 131 2.900715 5 C px
14 -2.881181 1 N s 102 2.849803 4 C px
10 2.809615 1 N s 160 2.708236 6 C px
Vector 249 Occ=0.000000D+00 E= 2.831695D+00
MO Center= -3.7D-01, 2.2D-01, -7.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.442969 5 C s 285 3.916198 11 N s
155 -3.053696 6 C s 130 -2.763364 5 C s
101 2.664677 4 C s 332 2.607057 15 H s
159 -2.209031 6 C s 43 2.059148 2 C s
198 -1.873679 8 C s 281 -1.772902 11 N s
Vector 250 Occ=0.000000D+00 E= 2.845165D+00
MO Center= 2.1D-01, 4.4D-02, -3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.510942 11 N s 155 -5.423803 6 C s
97 5.167068 4 C s 130 4.617663 5 C s
285 -4.145022 11 N s 159 3.784144 6 C s
39 -3.024482 2 C s 100 -2.354095 4 C pz
151 1.957712 6 C s 156 1.954107 6 C px
Vector 251 Occ=0.000000D+00 E= 2.873852D+00
MO Center= 7.8D-01, -3.5D-02, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.157619 5 C s 155 -5.895411 6 C s
285 5.274048 11 N s 97 -4.587158 4 C s
101 4.447062 4 C s 130 -3.544440 5 C s
43 -2.422202 2 C s 39 2.363066 2 C s
352 -2.331219 17 H s 342 -1.944970 16 H s
Vector 252 Occ=0.000000D+00 E= 2.901245D+00
MO Center= 3.7D-01, -5.9D-01, 3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.660422 6 C s 126 -3.261158 5 C s
130 2.840657 5 C s 43 -2.497702 2 C s
129 2.393361 5 C pz 10 2.114683 1 N s
342 -2.068924 16 H s 97 -2.045550 4 C s
198 -1.942734 8 C s 104 -1.672407 4 C pz
Vector 253 Occ=0.000000D+00 E= 2.943977D+00
MO Center= -7.1D-01, 3.9D-01, 6.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.488258 4 C s 97 -4.925226 4 C s
159 -3.461062 6 C s 322 3.297626 14 H s
332 2.965368 15 H s 155 2.818048 6 C s
43 -2.541515 2 C s 285 2.304684 11 N s
14 1.854131 1 N s 160 1.861053 6 C px
Vector 254 Occ=0.000000D+00 E= 2.967729D+00
MO Center= 6.0D-01, 2.9D-01, 4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.874565 11 N s 126 5.208876 5 C s
155 -4.528895 6 C s 97 -3.277335 4 C s
342 -2.975411 16 H s 128 -2.584044 5 C py
101 -2.386468 4 C s 194 2.368576 8 C s
10 2.236146 1 N s 43 2.161596 2 C s
Vector 255 Occ=0.000000D+00 E= 2.981509D+00
MO Center= -2.9D-01, 4.9D-01, 3.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.531556 6 C s 43 -4.859834 2 C s
101 3.895895 4 C s 126 -3.726332 5 C s
332 -1.996156 15 H s 14 1.907172 1 N s
104 -1.797020 4 C pz 122 1.685563 5 C s
159 -1.683287 6 C s 302 1.688192 12 H s
Vector 256 Occ=0.000000D+00 E= 2.995444D+00
MO Center= 9.8D-01, -5.0D-01, 7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.919754 8 C s 252 4.557573 10 O s
256 -3.195333 10 O s 281 -2.861465 11 N s
97 2.836840 4 C s 223 2.772753 9 O s
126 -2.330617 5 C s 352 1.957845 17 H s
211 -1.863885 8 C dyy 39 -1.704006 2 C s
Vector 257 Occ=0.000000D+00 E= 3.004692D+00
MO Center= 7.0D-02, 4.2D-01, 5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.999788 4 C s 130 -4.269239 5 C s
159 -4.260537 6 C s 68 -2.785546 3 O s
198 2.614911 8 C s 176 -2.528701 7 H s
126 2.443989 5 C s 10 2.159414 1 N s
223 2.006793 9 O s 102 1.959079 4 C px
Vector 258 Occ=0.000000D+00 E= 3.080299D+00
MO Center= -5.5D-01, 5.8D-01, 1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.178618 4 C s 101 6.793411 4 C s
43 -3.818461 2 C s 39 -3.030869 2 C s
176 -2.824870 7 H s 312 -2.808217 13 H s
156 2.764418 6 C px 159 -2.752179 6 C s
155 -2.639039 6 C s 100 -2.374152 4 C pz
Vector 259 Occ=0.000000D+00 E= 3.084255D+00
MO Center= 8.1D-02, 2.5D-01, 1.6D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.073906 4 C s 97 6.731883 4 C s
159 -5.573993 6 C s 126 -5.160192 5 C s
43 -4.432152 2 C s 39 -4.068240 2 C s
285 3.995710 11 N s 322 -3.721317 14 H s
130 -2.999513 5 C s 352 2.491947 17 H s
Vector 260 Occ=0.000000D+00 E= 3.116975D+00
MO Center= -7.2D-02, 4.3D-01, 2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.057398 11 N s 101 3.365031 4 C s
43 -2.595797 2 C s 13 -2.564277 1 N pz
176 -2.511440 7 H s 285 -2.405360 11 N s
302 -2.392666 12 H s 312 2.329110 13 H s
382 -2.319849 20 H s 194 -2.285658 8 C s
Vector 261 Occ=0.000000D+00 E= 3.206837D+00
MO Center= 3.6D-01, -3.9D-01, 1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.967279 11 N s 68 -4.816819 3 O s
97 4.458410 4 C s 252 4.385936 10 O s
223 -4.224429 9 O s 155 -2.430294 6 C s
101 -2.404530 4 C s 285 -2.406872 11 N s
382 -2.320129 20 H s 42 -2.169895 2 C pz
Vector 262 Occ=0.000000D+00 E= 3.214454D+00
MO Center= -3.5D-01, -3.8D-01, 5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.971146 9 O s 68 -3.946486 3 O s
97 3.801453 4 C s 198 3.264285 8 C s
281 2.804334 11 N s 101 2.754204 4 C s
126 -2.755366 5 C s 252 -2.483312 10 O s
227 -2.387544 9 O s 13 1.897593 1 N pz
Vector 263 Occ=0.000000D+00 E= 3.227844D+00
MO Center= -3.6D-01, 2.5D-01, -4.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.942237 4 C s 68 5.770915 3 O s
252 4.949856 10 O s 126 -3.597381 5 C s
198 3.069549 8 C s 256 -2.940545 10 O s
72 -2.654471 3 O s 101 2.318207 4 C s
223 -2.081473 9 O s 82 -1.868970 3 O dxx
Vector 264 Occ=0.000000D+00 E= 3.244517D+00
MO Center= -3.3D-01, 5.6D-01, 1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.104585 3 O s 126 -3.568636 5 C s
43 3.498620 2 C s 281 3.332833 11 N s
130 -2.559141 5 C s 198 2.220703 8 C s
155 2.084807 6 C s 97 2.064264 4 C s
72 -1.965438 3 O s 194 -1.949841 8 C s
Vector 265 Occ=0.000000D+00 E= 3.262040D+00
MO Center= 4.3D-01, -8.0D-01, 1.4D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 5.918655 8 C s 252 4.384450 10 O s
223 3.379454 9 O s 256 -2.988352 10 O s
227 -2.946443 9 O s 281 -2.834883 11 N s
158 -2.045109 6 C pz 68 -1.897262 3 O s
101 -1.795422 4 C s 130 -1.727515 5 C s
Vector 266 Occ=0.000000D+00 E= 3.294395D+00
MO Center= -5.6D-01, 6.7D-01, 3.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.709419 3 O s 126 -3.607630 5 C s
43 3.348229 2 C s 281 3.166517 11 N s
130 -2.873900 5 C s 332 -2.590851 15 H s
252 -2.562459 10 O s 159 -2.115299 6 C s
285 2.106301 11 N s 129 2.035441 5 C pz
Vector 267 Occ=0.000000D+00 E= 3.358712D+00
MO Center= 3.9D-01, 2.8D-01, 4.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.799399 4 C s 281 5.803830 11 N s
198 4.346774 8 C s 155 -2.996670 6 C s
223 2.742453 9 O s 126 -2.577277 5 C s
252 2.108518 10 O s 285 -2.079999 11 N s
161 2.068227 6 C py 101 -2.051733 4 C s
Vector 268 Occ=0.000000D+00 E= 3.370244D+00
MO Center= 6.9D-01, -1.3D-01, 5.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.561043 9 O s 285 -4.902879 11 N s
126 3.878319 5 C s 155 -3.703890 6 C s
97 -3.245070 4 C s 198 3.176346 8 C s
342 2.849352 16 H s 194 -2.461981 8 C s
281 2.464627 11 N s 256 -2.423030 10 O s
Vector 269 Occ=0.000000D+00 E= 3.376868D+00
MO Center= 1.4D-01, -4.9D-02, 3.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -1.942939 8 C s 130 1.770180 5 C s
352 1.716726 17 H s 101 1.640668 4 C s
10 1.608788 1 N s 128 -1.609055 5 C py
126 1.575903 5 C s 194 -1.362766 8 C s
342 -1.363800 16 H s 43 -1.281655 2 C s
Vector 270 Occ=0.000000D+00 E= 3.402639D+00
MO Center= -4.0D-01, 4.4D-01, 4.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.152730 4 C s 126 -7.057009 5 C s
159 -6.397835 6 C s 97 5.846781 4 C s
43 -3.526181 2 C s 130 -3.094551 5 C s
332 2.481124 15 H s 100 -2.219875 4 C pz
39 -2.079420 2 C s 93 -1.915084 4 C s
Vector 271 Occ=0.000000D+00 E= 3.435850D+00
MO Center= 1.9D-01, -5.2D-01, 3.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.619859 5 C s 155 -3.179971 6 C s
39 -2.989305 2 C s 285 2.885954 11 N s
97 2.397435 4 C s 252 -2.380625 10 O s
198 -2.180226 8 C s 68 -2.022755 3 O s
332 1.993147 15 H s 322 1.896745 14 H s
Vector 272 Occ=0.000000D+00 E= 3.443550D+00
MO Center= -9.3D-02, 1.1D-01, 2.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.280422 8 C s 130 -2.041070 5 C s
99 -2.010409 4 C py 68 1.920159 3 O s
157 1.876598 6 C py 97 -1.861793 4 C s
43 1.780692 2 C s 322 -1.683796 14 H s
342 -1.560281 16 H s 352 -1.530783 17 H s
Vector 273 Occ=0.000000D+00 E= 3.453667D+00
MO Center= -1.6D-01, 4.1D-01, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.432381 5 C s 101 -4.489027 4 C s
97 -3.569651 4 C s 159 3.103065 6 C s
194 -2.414202 8 C s 129 -2.274594 5 C pz
122 -1.922332 5 C s 157 -1.839014 6 C py
342 1.837442 16 H s 43 1.771260 2 C s
Vector 274 Occ=0.000000D+00 E= 3.488664D+00
MO Center= -5.4D-01, 8.6D-01, 2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.953676 3 O s 10 -3.516650 1 N s
101 2.482026 4 C s 281 2.385023 11 N s
36 -2.058623 2 C px 127 -1.879764 5 C px
97 -1.697408 4 C s 98 -1.524138 4 C px
194 1.457004 8 C s 312 1.455842 13 H s
Vector 275 Occ=0.000000D+00 E= 3.498187D+00
MO Center= 2.0D-01, -4.2D-02, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.953041 6 C s 194 -3.802870 8 C s
281 -3.762006 11 N s 198 -2.835922 8 C s
97 -2.524560 4 C s 252 -2.432616 10 O s
156 -2.276184 6 C px 127 -2.117015 5 C px
196 -1.935518 8 C py 98 -1.921838 4 C px
Vector 276 Occ=0.000000D+00 E= 3.511136D+00
MO Center= 3.0D-01, 3.9D-03, 3.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.734385 2 C s 98 -2.466996 4 C px
10 2.190440 1 N s 68 -2.142926 3 O s
157 1.992097 6 C py 99 1.960586 4 C py
127 -1.968254 5 C px 42 -1.936377 2 C pz
332 -1.889560 15 H s 104 1.769402 4 C pz
Vector 277 Occ=0.000000D+00 E= 3.524914D+00
MO Center= -2.7D-02, 3.9D-01, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.152685 2 C s 281 -2.991369 11 N s
285 2.116680 11 N s 252 -1.920931 10 O s
10 -1.910273 1 N s 130 -1.897721 5 C s
155 1.825386 6 C s 55 1.812039 2 C dxz
97 -1.770100 4 C s 68 1.667191 3 O s
Vector 278 Occ=0.000000D+00 E= 3.548809D+00
MO Center= 1.4D-01, 3.5D-01, 6.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.375117 4 C s 157 -2.999007 6 C py
198 2.816144 8 C s 127 2.625649 5 C px
39 -2.000812 2 C s 155 1.886982 6 C s
196 -1.775504 8 C py 68 1.727328 3 O s
281 -1.710701 11 N s 129 -1.672045 5 C pz
Vector 279 Occ=0.000000D+00 E= 3.571893D+00
MO Center= -7.1D-02, 4.3D-01, 2.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.651451 4 C s 155 7.383448 6 C s
39 -5.980509 2 C s 159 -5.841890 6 C s
126 -5.596868 5 C s 281 -4.830290 11 N s
97 4.215707 4 C s 285 4.202540 11 N s
68 3.865232 3 O s 194 -3.593904 8 C s
Vector 280 Occ=0.000000D+00 E= 3.596075D+00
MO Center= 5.3D-02, 1.4D-01, 3.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.816517 6 C s 97 7.680362 4 C s
101 5.667325 4 C s 39 -5.099722 2 C s
194 3.400486 8 C s 252 -3.383175 10 O s
159 -3.078940 6 C s 281 2.801455 11 N s
100 -2.245656 4 C pz 156 2.240003 6 C px
Vector 281 Occ=0.000000D+00 E= 3.623355D+00
MO Center= -3.8D-01, 3.4D-01, 3.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 4.514864 10 O s 126 4.488612 5 C s
223 -4.326284 9 O s 155 3.892197 6 C s
332 2.869808 15 H s 197 2.854108 8 C pz
68 -2.834055 3 O s 10 2.468003 1 N s
212 -2.106567 8 C dyz 40 2.010861 2 C px
Vector 282 Occ=0.000000D+00 E= 3.639632D+00
MO Center= -7.1D-01, 3.3D-01, 3.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.843262 4 C s 198 4.346243 8 C s
194 -4.126720 8 C s 101 2.837102 4 C s
126 -2.601032 5 C s 130 -2.048142 5 C s
159 -2.038682 6 C s 93 -1.544971 4 C s
155 1.524363 6 C s 100 -1.471135 4 C pz
Vector 283 Occ=0.000000D+00 E= 3.648290D+00
MO Center= 1.9D-01, 4.2D-01, 6.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -3.650055 11 N s 126 3.425308 5 C s
342 3.206738 16 H s 101 3.003920 4 C s
43 -2.641155 2 C s 322 -2.578056 14 H s
194 2.420906 8 C s 129 -2.386446 5 C pz
158 -2.353181 6 C pz 97 -2.159107 4 C s
Vector 284 Occ=0.000000D+00 E= 3.652620D+00
MO Center= -3.9D-01, -5.0D-03, 4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.578945 5 C s 194 4.837438 8 C s
285 -4.607123 11 N s 159 4.342650 6 C s
126 3.835690 5 C s 97 -3.351326 4 C s
101 -3.107655 4 C s 198 -2.972202 8 C s
98 -2.545226 4 C px 158 -2.279941 6 C pz
Vector 285 Occ=0.000000D+00 E= 3.674395D+00
MO Center= 4.7D-03, 3.7D-01, 4.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.274179 4 C s 97 6.239267 4 C s
159 -4.110544 6 C s 39 -3.726766 2 C s
100 -2.686063 4 C pz 322 -2.414242 14 H s
285 2.394654 11 N s 43 -2.171885 2 C s
42 -2.123937 2 C pz 130 -1.959278 5 C s
Vector 286 Occ=0.000000D+00 E= 3.681168D+00
MO Center= 2.4D-01, 4.0D-01, 5.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 4.194825 17 H s 128 -3.748683 5 C py
101 -2.638109 4 C s 198 2.633153 8 C s
157 2.474646 6 C py 285 -2.365457 11 N s
129 2.106976 5 C pz 342 -2.099176 16 H s
99 2.069767 4 C py 97 -1.846704 4 C s
Vector 287 Occ=0.000000D+00 E= 3.711437D+00
MO Center= 4.3D-02, 1.6D-01, 6.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.116347 9 O s 252 -4.888480 10 O s
197 -3.561409 8 C pz 158 2.605254 6 C pz
127 -2.468291 5 C px 212 2.466402 8 C dyz
151 1.924948 6 C s 193 -1.902219 8 C pz
130 -1.753063 5 C s 159 -1.653904 6 C s
Vector 288 Occ=0.000000D+00 E= 3.723721D+00
MO Center= -9.6D-02, 2.7D-01, 3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.107532 9 O s 252 -2.770013 10 O s
155 2.565465 6 C s 281 -2.317987 11 N s
197 -1.973733 8 C pz 194 -1.890269 8 C s
171 -1.781952 6 C dxz 39 1.735432 2 C s
126 -1.621521 5 C s 112 -1.561204 4 C dxy
Vector 289 Occ=0.000000D+00 E= 3.745222D+00
MO Center= 4.3D-01, -1.3D-01, 2.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.895638 4 C s 43 -6.341994 2 C s
126 3.573848 5 C s 98 -3.532243 4 C px
155 2.395875 6 C s 130 2.282136 5 C s
194 -2.159807 8 C s 173 -2.047285 6 C dyz
68 -1.883259 3 O s 122 1.826444 5 C s
Vector 290 Occ=0.000000D+00 E= 3.760395D+00
MO Center= -1.8D+00, 9.0D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.377924 4 C s 43 -2.667686 2 C s
159 -2.043708 6 C s 155 1.798910 6 C s
68 1.691665 3 O s 285 1.378699 11 N s
93 1.368421 4 C s 352 -1.038511 17 H s
322 -0.961222 14 H s 42 0.918972 2 C pz
Vector 291 Occ=0.000000D+00 E= 3.788576D+00
MO Center= 3.1D-01, 3.6D-02, 1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.520775 6 C s 101 -3.184202 4 C s
43 2.971045 2 C s 198 -2.804032 8 C s
68 2.523806 3 O s 159 2.165732 6 C s
194 -2.066702 8 C s 342 1.766819 16 H s
130 1.660421 5 C s 126 1.641416 5 C s
Vector 292 Occ=0.000000D+00 E= 3.801029D+00
MO Center= 3.0D-01, 3.9D-01, -3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.301331 4 C s 43 -4.527974 2 C s
159 -3.484464 6 C s 39 -3.193493 2 C s
97 3.197988 4 C s 281 -2.640003 11 N s
122 -1.653199 5 C s 160 1.629207 6 C px
158 -1.593099 6 C pz 126 1.539630 5 C s
Vector 293 Occ=0.000000D+00 E= 3.820548D+00
MO Center= -8.2D-02, 5.7D-01, -1.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.222533 2 C s 97 -2.169639 4 C s
252 2.058544 10 O s 281 -1.944794 11 N s
197 1.649148 8 C pz 223 -1.624856 9 O s
10 -1.614437 1 N s 162 1.192350 6 C pz
156 1.176428 6 C px 55 -1.132239 2 C dxz
Vector 294 Occ=0.000000D+00 E= 3.822376D+00
MO Center= 3.0D-01, -6.7D-02, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -4.981275 6 C s 101 4.810407 4 C s
43 -3.526474 2 C s 281 3.316779 11 N s
126 -2.719264 5 C s 151 2.244154 6 C s
112 -2.174794 4 C dxy 169 2.136098 6 C dxx
176 -2.084723 7 H s 194 1.986462 8 C s
Vector 295 Occ=0.000000D+00 E= 3.836235D+00
MO Center= -2.8D-01, 6.6D-01, 3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.990801 4 C s 155 3.584257 6 C s
142 2.372469 5 C dxz 39 -2.185695 2 C s
43 -2.125226 2 C s 113 2.081465 4 C dxz
159 -1.815540 6 C s 194 -1.576942 8 C s
126 1.356869 5 C s 14 1.288149 1 N s
Vector 296 Occ=0.000000D+00 E= 3.852081D+00
MO Center= 6.6D-01, 2.4D-01, -5.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.246252 4 C s 43 -7.687228 2 C s
159 -5.062249 6 C s 97 -2.635482 4 C s
104 -2.135569 4 C pz 223 -2.037697 9 O s
194 1.907846 8 C s 46 -1.758958 2 C pz
98 -1.726732 4 C px 155 -1.710636 6 C s
Vector 297 Occ=0.000000D+00 E= 3.872838D+00
MO Center= 1.3D-01, 4.1D-02, -2.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.405593 4 C s 198 4.349937 8 C s
159 -4.209431 6 C s 130 -4.140265 5 C s
285 1.824552 11 N s 43 -1.641784 2 C s
39 1.589844 2 C s 97 -1.527790 4 C s
323 -1.331161 14 H s 99 -1.314807 4 C py
Vector 298 Occ=0.000000D+00 E= 3.887882D+00
MO Center= -3.0D+00, 1.4D+00, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 2.829535 13 H s 303 -2.385198 12 H s
101 2.317316 4 C s 126 -2.163255 5 C s
17 -2.050927 1 N pz 13 -2.002664 1 N pz
159 -1.847844 6 C s 68 1.704270 3 O s
155 1.680513 6 C s 42 1.608582 2 C pz
Vector 299 Occ=0.000000D+00 E= 3.891346D+00
MO Center= 4.2D-01, -2.9D-01, 2.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.298212 4 C s 43 -2.717603 2 C s
155 -2.725746 6 C s 159 -2.659110 6 C s
176 -2.591079 7 H s 141 1.761477 5 C dxy
198 -1.713837 8 C s 169 1.692333 6 C dxx
39 1.675554 2 C s 102 1.644162 4 C px
Vector 300 Occ=0.000000D+00 E= 3.927942D+00
MO Center= 1.2D+00, -9.8D-02, -5.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -3.893696 11 N s 130 3.611765 5 C s
281 -3.434422 11 N s 43 -3.068042 2 C s
126 2.675159 5 C s 97 -2.418780 4 C s
373 2.002168 19 H s 101 1.969201 4 C s
173 -1.609927 6 C dyz 194 -1.465540 8 C s
Vector 301 Occ=0.000000D+00 E= 3.932889D+00
MO Center= -2.2D-01, 5.2D-01, 7.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.700412 4 C s 352 3.708812 17 H s
159 -3.490262 6 C s 130 -3.228971 5 C s
285 2.830221 11 N s 194 2.642834 8 C s
155 -2.410958 6 C s 342 -2.323937 16 H s
128 -2.308696 5 C py 143 -2.146917 5 C dyy
Vector 302 Occ=0.000000D+00 E= 3.956285D+00
MO Center= 7.1D-01, 2.0D-02, -3.9D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.539504 4 C s 159 -7.547208 6 C s
285 6.377151 11 N s 130 -6.153830 5 C s
155 -5.731173 6 C s 194 3.592228 8 C s
281 3.378094 11 N s 102 2.801595 4 C px
160 2.712990 6 C px 252 -2.503433 10 O s
Vector 303 Occ=0.000000D+00 E= 3.979184D+00
MO Center= 7.0D-01, 3.3D-01, -6.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.253257 4 C s 159 -3.580893 6 C s
130 -2.966756 5 C s 155 -2.728977 6 C s
97 2.590435 4 C s 198 2.013561 8 C s
372 -1.778961 19 H s 281 1.496969 11 N s
43 -1.418933 2 C s 39 -1.247050 2 C s
Vector 304 Occ=0.000000D+00 E= 4.001894D+00
MO Center= -4.0D-01, 4.5D-01, 3.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.071451 4 C s 43 -3.450786 2 C s
194 2.406343 8 C s 10 -2.057662 1 N s
198 1.984329 8 C s 155 -1.457949 6 C s
323 -1.396035 14 H s 281 -1.339431 11 N s
104 -1.239259 4 C pz 382 1.243154 20 H s
Vector 305 Occ=0.000000D+00 E= 4.014736D+00
MO Center= 3.8D-01, 3.8D-01, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 3.390717 11 N s 101 2.805454 4 C s
159 -2.006214 6 C s 332 -1.909979 15 H s
126 -1.874231 5 C s 100 1.663960 4 C pz
39 1.626366 2 C s 68 1.506818 3 O s
131 1.505602 5 C px 130 -1.496854 5 C s
Vector 306 Occ=0.000000D+00 E= 4.026034D+00
MO Center= -1.8D+00, 1.0D+00, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.052800 1 N s 39 -3.995618 2 C s
43 2.808222 2 C s 11 2.066025 1 N px
126 1.650137 5 C s 36 1.510439 2 C px
281 -1.498371 11 N s 312 -1.465321 13 H s
102 1.440736 4 C px 40 1.373080 2 C px
Vector 307 Occ=0.000000D+00 E= 4.049877D+00
MO Center= -2.5D-01, 4.9D-01, 1.0D+00, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.800833 6 C s 281 -4.232965 11 N s
97 -3.321416 4 C s 43 -3.210689 2 C s
130 2.804137 5 C s 158 -2.551675 6 C pz
129 2.507789 5 C pz 156 -2.278021 6 C px
132 -2.103058 5 C py 10 -1.988368 1 N s
Vector 308 Occ=0.000000D+00 E= 4.065361D+00
MO Center= 3.9D-01, 7.4D-01, 6.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.276562 4 C s 42 -1.838290 2 C pz
128 -1.837631 5 C py 132 -1.536581 5 C py
133 1.536444 5 C pz 353 1.500866 17 H s
198 1.369409 8 C s 98 -1.345720 4 C px
342 -1.307512 16 H s 99 1.284871 4 C py
Vector 309 Occ=0.000000D+00 E= 4.083154D+00
MO Center= -1.2D+00, 9.6D-01, 1.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 2.891985 9 O s 130 2.803172 5 C s
194 -2.664914 8 C s 159 2.176561 6 C s
197 -2.011864 8 C pz 101 -1.911420 4 C s
352 -1.717376 17 H s 128 1.471346 5 C py
198 -1.332809 8 C s 158 1.281227 6 C pz
Vector 310 Occ=0.000000D+00 E= 4.094273D+00
MO Center= -1.3D+00, 7.3D-01, 3.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.753927 6 C s 43 2.735809 2 C s
126 -2.703498 5 C s 194 -2.627904 8 C s
223 2.621536 9 O s 197 -1.808778 8 C pz
97 1.485468 4 C s 55 1.468103 2 C dxz
158 1.462101 6 C pz 352 -1.416168 17 H s
Vector 311 Occ=0.000000D+00 E= 4.107831D+00
MO Center= 5.2D-01, 5.5D-01, 1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.307350 4 C s 97 3.766013 4 C s
126 -3.739852 5 C s 159 -2.975462 6 C s
285 2.843600 11 N s 39 -2.532187 2 C s
130 -2.106252 5 C s 98 1.556034 4 C px
157 -1.330185 6 C py 382 -1.333345 20 H s
Vector 312 Occ=0.000000D+00 E= 4.139477D+00
MO Center= -5.2D-01, 3.9D-01, 4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.122701 5 C s 43 2.573284 2 C s
155 -2.141991 6 C s 55 1.999619 2 C dxz
342 1.960973 16 H s 129 -1.912663 5 C pz
223 -1.909086 9 O s 101 -1.633881 4 C s
122 -1.543332 5 C s 10 -1.511963 1 N s
Vector 313 Occ=0.000000D+00 E= 4.164214D+00
MO Center= 1.4D+00, 7.6D-02, 1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
158 2.299295 6 C pz 285 -2.248580 11 N s
281 2.174722 11 N s 130 2.163597 5 C s
156 -2.106426 6 C px 155 1.941709 6 C s
159 1.595641 6 C s 128 1.401716 5 C py
55 1.343349 2 C dxz 101 -1.255652 4 C s
Vector 314 Occ=0.000000D+00 E= 4.177600D+00
MO Center= 6.9D-01, 1.6D-01, 1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 1.661211 11 N s 194 -1.652301 8 C s
127 1.633762 5 C px 155 1.580402 6 C s
157 -1.581240 6 C py 383 -1.444881 20 H s
101 1.407093 4 C s 159 -1.399425 6 C s
197 1.325288 8 C pz 130 -1.251085 5 C s
Vector 315 Occ=0.000000D+00 E= 4.197188D+00
MO Center= 6.6D-01, -2.7D-01, -3.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.675397 5 C s 198 -2.212358 8 C s
43 -1.661315 2 C s 101 1.648371 4 C s
363 1.485805 18 H s 161 -1.453502 6 C py
285 -1.455940 11 N s 159 1.310179 6 C s
353 -1.188263 17 H s 281 -1.148179 11 N s
Vector 316 Occ=0.000000D+00 E= 4.230666D+00
MO Center= 2.5D-01, 4.5D-01, -2.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.353661 4 C s 159 -2.835805 6 C s
43 -2.578149 2 C s 285 2.109522 11 N s
130 -1.822401 5 C s 97 1.787307 4 C s
126 -1.583690 5 C s 176 1.575983 7 H s
156 -1.343927 6 C px 68 1.296012 3 O s
Vector 317 Occ=0.000000D+00 E= 4.247857D+00
MO Center= 2.6D-01, 2.4D-01, 1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -4.262353 6 C s 130 -3.923247 5 C s
101 3.889366 4 C s 126 2.716641 5 C s
102 1.940417 4 C px 10 -1.784681 1 N s
131 1.753993 5 C px 127 -1.530780 5 C px
14 -1.513207 1 N s 198 1.509925 8 C s
Vector 318 Occ=0.000000D+00 E= 4.263408D+00
MO Center= -1.2D+00, 9.9D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.094521 1 N s 40 3.034456 2 C px
155 -2.979679 6 C s 11 2.510978 1 N px
68 -2.257739 3 O s 14 2.165981 1 N s
194 1.915703 8 C s 72 -1.292075 3 O s
302 1.295341 12 H s 42 -1.278897 2 C pz
Vector 319 Occ=0.000000D+00 E= 4.267963D+00
MO Center= 1.1D+00, -1.6D-01, -4.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.980872 4 C s 281 5.038037 11 N s
159 -3.960043 6 C s 285 3.974156 11 N s
130 -3.436483 5 C s 97 2.265844 4 C s
158 2.174312 6 C pz 223 -2.097253 9 O s
383 -2.048248 20 H s 160 1.878071 6 C px
Vector 320 Occ=0.000000D+00 E= 4.293456D+00
MO Center= 7.1D-01, -2.4D-02, 5.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.127183 4 C s 155 -5.114825 6 C s
101 4.749002 4 C s 39 -3.989401 2 C s
281 2.947839 11 N s 158 2.804914 6 C pz
100 -2.664545 4 C pz 159 -2.468705 6 C s
194 2.099381 8 C s 43 -1.818340 2 C s
Vector 321 Occ=0.000000D+00 E= 4.320224D+00
MO Center= -1.8D-01, 2.7D-01, 7.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -3.985279 6 C s 97 3.914568 4 C s
39 -3.459092 2 C s 101 2.596690 4 C s
281 2.128604 11 N s 40 -1.970732 2 C px
68 1.801901 3 O s 43 -1.789102 2 C s
156 1.569171 6 C px 98 1.556838 4 C px
Vector 322 Occ=0.000000D+00 E= 4.386542D+00
MO Center= 6.3D-01, 8.9D-01, 5.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.004102 5 C s 97 -4.545236 4 C s
129 -3.682310 5 C pz 122 -3.312023 5 C s
130 2.441581 5 C s 198 -2.437447 8 C s
159 2.353284 6 C s 145 -2.232134 5 C dzz
155 -1.980016 6 C s 143 -1.682478 5 C dyy
Vector 323 Occ=0.000000D+00 E= 4.417128D+00
MO Center= 3.6D-01, 8.3D-02, -1.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.543415 5 C s 194 -2.662346 8 C s
43 -2.523866 2 C s 98 -2.349052 4 C px
39 -2.265415 2 C s 283 2.157430 11 N py
285 -1.982301 11 N s 68 -1.689849 3 O s
14 1.528595 1 N s 42 -1.517392 2 C pz
Vector 324 Occ=0.000000D+00 E= 4.463453D+00
MO Center= -2.8D-01, 2.7D-01, 4.6D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.319737 5 C s 98 -3.959573 4 C px
101 3.628940 4 C s 97 -3.264187 4 C s
43 -2.534529 2 C s 281 2.489740 11 N s
10 2.420829 1 N s 155 -2.401710 6 C s
40 2.303921 2 C px 194 -2.139383 8 C s
Vector 325 Occ=0.000000D+00 E= 4.526962D+00
MO Center= 1.5D+00, 1.7D-01, -9.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -4.466341 11 N s 155 4.320181 6 C s
281 -3.670715 11 N s 130 3.541047 5 C s
97 -3.135550 4 C s 277 1.937704 11 N s
383 1.754173 20 H s 295 1.684755 11 N dxx
43 -1.510241 2 C s 198 -1.506471 8 C s
Vector 326 Occ=0.000000D+00 E= 4.566594D+00
MO Center= -1.2D-01, 3.2D-01, 4.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.189403 2 C s 97 -4.890849 4 C s
126 2.551592 5 C s 10 -2.130282 1 N s
194 -1.512547 8 C s 100 1.451195 4 C pz
129 -1.452706 5 C pz 223 1.432548 9 O s
94 -1.379718 4 C px 93 1.169811 4 C s
Vector 327 Occ=0.000000D+00 E= 4.698467D+00
MO Center= 5.1D-01, 4.5D-01, 6.9D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.094142 5 C s 43 -4.599666 2 C s
101 4.528439 4 C s 126 -3.063149 5 C s
198 -2.030626 8 C s 122 1.956669 5 C s
129 1.770551 5 C pz 159 1.596777 6 C s
343 -1.568295 16 H s 145 1.494794 5 C dzz
Vector 328 Occ=0.000000D+00 E= 4.835348D+00
MO Center= 3.3D-01, 2.8D-01, 5.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.181507 4 C s 159 -2.869185 6 C s
43 -2.775356 2 C s 198 1.334595 8 C s
194 -1.295802 8 C s 372 -1.285980 19 H s
39 1.104657 2 C s 177 1.081281 7 H s
323 -1.054180 14 H s 162 -1.022309 6 C pz
Vector 329 Occ=0.000000D+00 E= 4.925396D+00
MO Center= 3.9D-01, 5.0D-01, 6.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.827511 4 C s 130 -3.708004 5 C s
159 -3.460779 6 C s 126 3.144012 5 C s
285 2.649169 11 N s 155 -2.525474 6 C s
97 -1.695402 4 C s 122 -1.639049 5 C s
160 1.581849 6 C px 372 1.230435 19 H s
Vector 330 Occ=0.000000D+00 E= 4.961125D+00
MO Center= -2.8D+00, 1.5D+00, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.136104 4 C s 19 -1.647161 1 N dxy
43 -1.417374 2 C s 155 1.324751 6 C s
25 1.317853 1 N dxy 10 -1.288579 1 N s
11 -1.156139 1 N px 40 -1.069731 2 C px
281 -0.966449 11 N s 20 -0.961622 1 N dxz
Vector 331 Occ=0.000000D+00 E= 4.998365D+00
MO Center= -2.1D+00, 1.3D+00, -2.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.419156 2 C s 312 1.367772 13 H s
130 -1.360754 5 C s 302 -1.209476 12 H s
101 -1.117562 4 C s 13 -1.069325 1 N pz
382 -1.030060 20 H s 25 -0.902915 1 N dxy
296 -0.894314 11 N dxy 9 -0.861811 1 N pz
Vector 332 Occ=0.000000D+00 E= 5.022432D+00
MO Center= 2.2D-01, 1.4D-01, -5.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.689108 4 C s 159 -4.535714 6 C s
43 -3.584537 2 C s 285 2.351845 11 N s
382 2.249184 20 H s 160 2.060262 6 C px
131 2.029880 5 C px 296 1.899437 11 N dxy
102 1.829003 4 C px 155 -1.746264 6 C s
Vector 333 Occ=0.000000D+00 E= 5.050397D+00
MO Center= 5.8D-01, -6.1D-01, -6.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.579974 6 C s 101 2.185555 4 C s
43 -2.018365 2 C s 97 -1.977828 4 C s
198 -1.935667 8 C s 382 -1.812811 20 H s
130 1.719084 5 C s 296 -1.425138 11 N dxy
281 -1.315931 11 N s 278 -1.121532 11 N px
Vector 334 Occ=0.000000D+00 E= 5.093384D+00
MO Center= -9.8D-01, 5.4D-01, -6.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.771839 4 C s 126 4.761838 5 C s
43 -3.126541 2 C s 97 -2.096163 4 C s
26 -1.711542 1 N dxz 194 -1.672115 8 C s
312 -1.645347 13 H s 159 -1.578383 6 C s
122 -1.413327 5 C s 98 -1.344106 4 C px
Vector 335 Occ=0.000000D+00 E= 5.109512D+00
MO Center= 1.6D-01, -7.8D-02, -3.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.898525 4 C s 159 -2.799560 6 C s
43 -2.700416 2 C s 97 -2.573265 4 C s
130 -2.273433 5 C s 194 2.122614 8 C s
198 2.078060 8 C s 372 1.224652 19 H s
161 1.105964 6 C py 93 1.095705 4 C s
Vector 336 Occ=0.000000D+00 E= 5.116031D+00
MO Center= -1.2D-01, 1.2D-01, 9.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.270734 5 C s 43 -2.728133 2 C s
285 -2.498571 11 N s 126 1.965185 5 C s
159 1.883461 6 C s 158 -1.580823 6 C pz
97 -1.484644 4 C s 281 -1.309398 11 N s
284 -1.292775 11 N pz 382 -1.220814 20 H s
Vector 337 Occ=0.000000D+00 E= 5.127562D+00
MO Center= 9.0D-01, -9.1D-01, 6.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.900954 4 C s 126 -4.470327 5 C s
159 -4.054275 6 C s 155 3.046477 6 C s
131 1.600735 5 C px 130 -1.563568 5 C s
102 1.426820 4 C px 133 -1.375087 5 C pz
43 -1.262900 2 C s 122 1.205091 5 C s
Vector 338 Occ=0.000000D+00 E= 5.141900D+00
MO Center= -6.1D-01, 9.2D-01, 1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.173252 6 C s 101 -1.779312 4 C s
132 1.573578 5 C py 194 -1.495516 8 C s
285 -1.391040 11 N s 281 -1.303187 11 N s
198 1.232635 8 C s 97 -1.186279 4 C s
126 1.128927 5 C s 354 -1.076775 17 H s
Vector 339 Occ=0.000000D+00 E= 5.156315D+00
MO Center= -2.6D+00, 1.4D+00, -1.3D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.836906 1 N s 97 -3.079654 4 C s
40 2.924904 2 C px 11 2.539639 1 N px
43 2.164232 2 C s 39 2.142043 2 C s
35 -2.111423 2 C s 53 -2.103283 2 C dxx
130 -1.994629 5 C s 26 -1.911339 1 N dxz
Vector 340 Occ=0.000000D+00 E= 5.168401D+00
MO Center= 2.9D-01, 3.9D-01, 8.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.915417 5 C s 155 -2.699059 6 C s
43 1.893827 2 C s 194 1.391332 8 C s
352 1.335245 17 H s 151 1.187655 6 C s
133 -1.164400 5 C pz 223 -1.115171 9 O s
143 -1.089253 5 C dyy 104 1.067586 4 C pz
Vector 341 Occ=0.000000D+00 E= 5.231491D+00
MO Center= 1.3D+00, 5.2D-02, -8.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.391539 11 N s 101 5.537928 4 C s
130 -4.573302 5 C s 159 -4.477367 6 C s
155 -3.883821 6 C s 158 2.703625 6 C pz
285 2.695611 11 N s 198 2.614025 8 C s
284 1.997873 11 N pz 197 -1.890422 8 C pz
Vector 342 Occ=0.000000D+00 E= 5.272293D+00
MO Center= 7.4D-01, -1.0D+00, 3.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.620318 5 C s 155 -3.637434 6 C s
198 -1.980150 8 C s 196 1.659741 8 C py
223 -1.432006 9 O s 10 -1.400694 1 N s
256 1.333110 10 O s 221 1.116050 9 O py
159 1.038362 6 C s 225 -1.035295 9 O py
Vector 343 Occ=0.000000D+00 E= 5.303174D+00
MO Center= 6.6D-01, -4.3D-02, -4.7D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.591867 6 C s 281 -2.479283 11 N s
126 -2.162493 5 C s 156 -2.066406 6 C px
282 2.069159 11 N px 10 -1.943469 1 N s
297 1.268099 11 N dxz 97 -1.237447 4 C s
296 1.231302 11 N dxy 285 -1.220682 11 N s
Vector 344 Occ=0.000000D+00 E= 5.345939D+00
MO Center= -1.1D+00, 1.1D+00, -5.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.041622 1 N s 97 -4.265869 4 C s
40 2.426002 2 C px 155 2.360994 6 C s
281 -1.934262 11 N s 302 -1.487448 12 H s
282 1.333153 11 N px 11 1.279538 1 N px
6 -1.138122 1 N s 285 -1.113978 11 N s
Vector 345 Occ=0.000000D+00 E= 5.354697D+00
MO Center= 9.9D-01, -1.5D-01, -6.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.511462 5 C s 101 3.394022 4 C s
155 -2.547976 6 C s 198 -2.365393 8 C s
97 -1.818233 4 C s 10 1.529580 1 N s
196 1.430771 8 C py 161 -1.382818 6 C py
131 1.243314 5 C px 159 -1.243431 6 C s
Vector 346 Occ=0.000000D+00 E= 5.541151D+00
MO Center= -1.3D+00, 1.5D+00, -6.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.159053 4 C s 126 -4.920116 5 C s
39 -2.780772 2 C s 312 -2.194421 13 H s
40 -2.013073 2 C px 68 1.968502 3 O s
101 1.851110 4 C s 14 -1.831624 1 N s
10 1.721821 1 N s 57 1.555157 2 C dyz
Vector 347 Occ=0.000000D+00 E= 5.607832D+00
MO Center= 1.3D+00, 8.1D-02, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 2.524484 11 N s 285 2.325449 11 N s
383 -1.712798 20 H s 283 1.279501 11 N py
382 -1.242180 20 H s 372 -1.185526 19 H s
373 -1.063919 19 H s 194 0.987877 8 C s
212 -0.930759 8 C dyz 155 -0.898356 6 C s
Vector 348 Occ=0.000000D+00 E= 5.650690D+00
MO Center= -2.8D+00, 1.4D+00, -1.7D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.234953 1 N s 159 2.449407 6 C s
101 -2.295034 4 C s 130 2.170339 5 C s
126 1.574850 5 C s 22 1.406056 1 N dyz
102 -1.371549 4 C px 285 -1.304156 11 N s
302 -1.217454 12 H s 312 -1.220810 13 H s
Vector 349 Occ=0.000000D+00 E= 5.797544D+00
MO Center= 1.1D+00, -1.7D+00, -7.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 -2.614528 8 C s 285 2.590745 11 N s
101 2.397095 4 C s 155 2.200782 6 C s
97 2.053430 4 C s 213 1.819451 8 C dzz
250 -1.687395 10 O py 196 -1.618952 8 C py
223 -1.572272 9 O s 159 -1.517867 6 C s
Vector 350 Occ=0.000000D+00 E= 5.943546D+00
MO Center= -2.9D+00, 1.5D+00, -1.8D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.807072 2 C dxz 97 -1.766120 4 C s
20 -1.632300 1 N dxz 155 1.638906 6 C s
26 1.444551 1 N dxz 42 1.184892 2 C pz
303 -1.154374 12 H s 313 1.058416 13 H s
68 0.997574 3 O s 54 -0.967889 2 C dxy
Vector 351 Occ=0.000000D+00 E= 5.957486D+00
MO Center= 1.4D+00, -1.3D-01, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
290 1.347718 11 N dxy 383 -1.289734 20 H s
194 0.971496 8 C s 278 0.854319 11 N px
251 0.731880 10 O pz 10 -0.713849 1 N s
291 -0.707002 11 N dxz 373 0.682146 19 H s
190 -0.677555 8 C s 362 0.649734 18 H s
Vector 352 Occ=0.000000D+00 E= 5.984360D+00
MO Center= 1.0D+00, -1.5D+00, -6.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.131126 4 C s 159 -2.140530 6 C s
130 -1.828622 5 C s 285 1.712884 11 N s
126 -1.651192 5 C s 194 -1.518696 8 C s
251 -1.413480 10 O pz 190 1.211462 8 C s
281 1.190256 11 N s 270 -1.070018 10 O dyz
Vector 353 Occ=0.000000D+00 E= 6.313261D+00
MO Center= -1.2D+00, 1.7D+00, -8.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.333505 2 C s 10 -2.075015 1 N s
58 2.076116 2 C dzz 43 -1.937060 2 C s
36 1.898010 2 C px 55 -1.889250 2 C dxz
14 1.850191 1 N s 38 -1.846970 2 C pz
67 -1.749228 3 O pz 39 -1.644104 2 C s
Vector 354 Occ=0.000000D+00 E= 6.398591D+00
MO Center= 8.7D-01, -2.1D+00, 6.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.926247 8 C pz 212 -2.617703 8 C dyz
222 1.981228 9 O pz 190 1.600123 8 C s
101 1.584266 4 C s 285 1.574004 11 N s
155 1.532424 6 C s 213 1.448330 8 C dzz
223 -1.436501 9 O s 242 -1.361367 9 O dzz
Vector 355 Occ=0.000000D+00 E= 6.832935D+00
MO Center= 8.0D-01, -2.2D+00, 7.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.383972 5 C s 155 -2.143976 6 C s
97 -1.406703 4 C s 232 -1.320171 9 O dxy
128 -1.266814 5 C py 159 1.272035 6 C s
130 1.042482 5 C s 101 -1.034746 4 C s
233 -0.955671 9 O dxz 262 -0.937171 10 O dxz
Vector 356 Occ=0.000000D+00 E= 6.896289D+00
MO Center= 4.1D-01, -1.2D+00, -5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.535128 5 C s 97 -1.894728 4 C s
285 -1.720653 11 N s 130 1.707581 5 C s
159 1.494826 6 C s 155 -1.457220 6 C s
261 -1.289708 10 O dxy 101 -1.005875 4 C s
194 0.988745 8 C s 267 0.782698 10 O dxy
Vector 357 Occ=0.000000D+00 E= 6.902726D+00
MO Center= 3.3D-01, -1.1D+00, 2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.128296 5 C s 122 -1.195170 5 C s
197 -0.953245 8 C pz 235 0.873876 9 O dyz
129 -0.726201 5 C pz 155 -0.705999 6 C s
281 0.688254 11 N s 145 -0.681955 5 C dzz
143 -0.658248 5 C dyy 261 0.653694 10 O dxy
Vector 358 Occ=0.000000D+00 E= 6.921872D+00
MO Center= 7.4D-02, -4.7D-01, 3.8D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 1.832550 4 C s 155 -1.751538 6 C s
129 -1.019904 5 C pz 342 0.936442 16 H s
128 0.907354 5 C py 194 -0.904877 8 C s
93 -0.835763 4 C s 352 -0.793009 17 H s
151 0.773961 6 C s 256 0.750648 10 O s
Vector 359 Occ=0.000000D+00 E= 7.007322D+00
MO Center= 8.6D-01, -2.2D+00, -3.5D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.644862 10 O dxz 130 1.482168 5 C s
268 -1.153945 10 O dxz 285 -0.897240 11 N s
159 0.884853 6 C s 198 -0.824107 8 C s
233 -0.733356 9 O dxz 43 -0.724194 2 C s
39 -0.670265 2 C s 232 -0.586977 9 O dxy
Vector 360 Occ=0.000000D+00 E= 7.032272D+00
MO Center= -8.4D-01, 1.7D+00, -1.1D+00, r^2= 8.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.261891 4 C s 80 1.400825 3 O dyz
43 -1.328565 2 C s 126 -1.330868 5 C s
68 1.039875 3 O s 281 0.978184 11 N s
54 0.909529 2 C dxy 86 -0.908624 3 O dyz
39 -0.897058 2 C s 97 0.891241 4 C s
Vector 361 Occ=0.000000D+00 E= 7.092276D+00
MO Center= -8.4D-01, 1.7D+00, -1.1D+00, r^2= 9.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.769050 5 C s 97 -1.646234 4 C s
101 -1.646001 4 C s 77 -1.564907 3 O dxy
159 1.220335 6 C s 68 -1.156820 3 O s
83 1.151798 3 O dxy 130 0.860795 5 C s
39 0.771169 2 C s 85 0.667306 3 O dyy
Vector 362 Occ=0.000000D+00 E= 7.124615D+00
MO Center= 7.8D-01, -2.1D+00, 8.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.647853 4 C s 233 -1.401292 9 O dxz
210 1.100544 8 C dxz 239 1.091038 9 O dxz
97 1.051148 4 C s 232 0.891223 9 O dxy
159 -0.780062 6 C s 261 -0.726337 10 O dxy
155 0.713460 6 C s 238 -0.680326 9 O dxy
Vector 363 Occ=0.000000D+00 E= 7.198377D+00
MO Center= 8.4D-01, -2.2D+00, 3.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.141379 6 C s 212 -1.787767 8 C dyz
126 -1.502490 5 C s 194 -1.502066 8 C s
281 -1.273381 11 N s 223 -1.169478 9 O s
97 1.028713 4 C s 252 0.978065 10 O s
226 0.886354 9 O pz 196 -0.793973 8 C py
Vector 364 Occ=0.000000D+00 E= 7.252688D+00
MO Center= 8.9D-01, -2.2D+00, -4.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.294650 10 O s 197 3.292694 8 C pz
223 -2.606831 9 O s 254 1.868812 10 O py
227 -1.489610 9 O s 362 -1.299999 18 H s
266 -1.259350 10 O dxx 256 1.234094 10 O s
155 1.188270 6 C s 158 -1.144867 6 C pz
Vector 365 Occ=0.000000D+00 E= 7.308888D+00
MO Center= -5.3D-01, 9.4D-01, -7.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.987627 3 O s 97 -3.698634 4 C s
39 2.377804 2 C s 58 -2.126951 2 C dzz
42 1.957586 2 C pz 252 -1.967159 10 O s
223 -1.831915 9 O s 101 -1.702464 4 C s
159 1.706383 6 C s 69 -1.663367 3 O px
Vector 366 Occ=0.000000D+00 E= 7.332163D+00
MO Center= 4.7D-01, -1.4D+00, 3.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.566471 9 O s 252 2.626115 10 O s
213 -2.409511 8 C dzz 68 2.154827 3 O s
256 -1.719345 10 O s 226 -1.682435 9 O pz
198 1.661908 8 C s 97 -1.493470 4 C s
285 -1.470312 11 N s 197 -1.456438 8 C pz
Vector 367 Occ=0.000000D+00 E= 7.339042D+00
MO Center= -9.0D-01, 1.8D+00, -1.1D+00, r^2= 7.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.615398 3 O s 126 -2.363653 5 C s
101 -2.346909 4 C s 43 2.161578 2 C s
53 -1.929203 2 C dxx 71 1.721645 3 O pz
55 1.647886 2 C dxz 14 -1.550530 1 N s
97 1.521455 4 C s 42 1.403626 2 C pz
Vector 368 Occ=0.000000D+00 E= 7.425291D+00
MO Center= 8.9D-01, -2.3D+00, -3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.234361 6 C s 194 -1.827449 8 C s
255 -1.794069 10 O pz 211 1.694035 8 C dyy
223 -1.663008 9 O s 362 -1.543842 18 H s
196 -1.509203 8 C py 270 -1.087008 10 O dyz
226 1.024377 9 O pz 151 -1.005586 6 C s
Vector 369 Occ=0.000000D+00 E= 7.492859D+00
MO Center= 8.9D-01, -2.3D+00, -4.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 -1.829200 10 O dyz 264 1.669968 10 O dyz
213 1.407380 8 C dzz 255 -1.359396 10 O pz
362 -1.224406 18 H s 256 -1.007157 10 O s
126 0.883172 5 C s 369 0.819550 18 H py
196 -0.794821 8 C py 198 0.749388 8 C s
Vector 370 Occ=0.000000D+00 E= 8.821043D+00
MO Center= -7.0D-01, 6.3D-01, 3.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.919638 4 C s 39 4.763489 2 C s
126 -4.230974 5 C s 35 4.025158 2 C s
194 3.170161 8 C s 93 3.055505 4 C s
190 2.255321 8 C s 43 2.147224 2 C s
52 -2.122561 2 C dzz 50 -2.086622 2 C dyy
Vector 371 Occ=0.000000D+00 E= 8.841096D+00
MO Center= 4.2D-01, -2.8D-03, 2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.009874 6 C s 39 5.429430 2 C s
194 -5.160755 8 C s 97 -4.457065 4 C s
151 3.291248 6 C s 35 2.472036 2 C s
126 -2.359238 5 C s 169 -2.314811 6 C dxx
190 -2.269574 8 C s 174 -2.174351 6 C dzz
Vector 372 Occ=0.000000D+00 E= 8.868190D+00
MO Center= -1.1D-01, 6.4D-01, 3.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.739624 2 C s 155 -6.451977 6 C s
126 6.340347 5 C s 97 -5.500254 4 C s
101 -5.417043 4 C s 159 4.145062 6 C s
43 3.151545 2 C s 35 3.101349 2 C s
198 -2.682659 8 C s 151 -2.620607 6 C s
Vector 373 Occ=0.000000D+00 E= 8.885491D+00
MO Center= 7.4D-02, 1.5D-02, 8.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.251432 4 C s 194 -5.340025 8 C s
126 4.915333 5 C s 93 3.863081 4 C s
122 3.127180 5 C s 101 -2.956004 4 C s
190 -2.615622 8 C s 105 -2.161448 4 C dxx
108 -2.122775 4 C dyy 110 -2.123010 4 C dzz
Vector 374 Occ=0.000000D+00 E= 8.904225D+00
MO Center= 9.8D-01, -5.2D-01, 5.3D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.948305 6 C s 126 5.553224 5 C s
194 4.920795 8 C s 190 3.893011 8 C s
97 -3.794487 4 C s 122 3.111460 5 C s
151 2.916228 6 C s 101 -2.771382 4 C s
159 2.495944 6 C s 285 -2.398495 11 N s
Vector 375 Occ=0.000000D+00 E= 1.281344D+01
MO Center= -2.9D+00, 1.5D+00, -1.4D-01, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.938615 1 N s 6 6.510896 1 N s
21 -3.252983 1 N dyy 18 -3.230311 1 N dxx
23 -3.206926 1 N dzz 29 -2.944881 1 N dzz
14 -2.877304 1 N s 24 -2.789414 1 N dxx
27 -2.790007 1 N dyy 2 -1.861354 1 N s
Vector 376 Occ=0.000000D+00 E= 1.289206D+01
MO Center= 1.5D+00, 1.8D-01, -1.3D+00, r^2= 5.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.373177 11 N s 277 6.406622 11 N s
285 -3.497580 11 N s 130 3.287242 5 C s
294 -3.259608 11 N dzz 292 -3.234810 11 N dyy
289 -3.201835 11 N dxx 295 -2.995383 11 N dxx
298 -2.901769 11 N dyy 300 -2.812668 11 N dzz
Vector 377 Occ=0.000000D+00 E= 1.776693D+01
MO Center= 8.7D-01, -2.2D+00, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 6.749671 10 O s 198 6.311707 8 C s
252 5.587724 10 O s 256 -3.766625 10 O s
219 3.573624 9 O s 223 3.200129 9 O s
260 -2.917889 10 O dxx 263 -2.916149 10 O dyy
265 -2.901188 10 O dzz 271 -2.463612 10 O dzz
Vector 378 Occ=0.000000D+00 E= 1.790028D+01
MO Center= -7.2D-01, 1.4D+00, -9.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.369634 3 O s 64 7.057058 3 O s
76 -3.141020 3 O dxx 79 -3.145360 3 O dyy
81 -3.150110 3 O dzz 82 -2.771126 3 O dxx
85 -2.749817 3 O dyy 87 -2.704546 3 O dzz
72 -2.525719 3 O s 223 -2.501624 9 O s
Vector 379 Occ=0.000000D+00 E= 1.792281D+01
MO Center= 6.6D-01, -1.9D+00, 6.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.876592 9 O s 219 6.106099 9 O s
252 -4.193591 10 O s 248 -3.491341 10 O s
231 -2.736460 9 O dxx 234 -2.743047 9 O dyy
236 -2.742665 9 O dzz 68 2.501063 3 O s
237 -2.433997 9 O dxx 240 -2.402239 9 O dyy
Vector 380 Occ=0.000000D+00 E= 3.544655D+01
MO Center= 2.2D-02, 2.1D-01, 6.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.791835 5 C s 97 4.346157 4 C s
194 4.071673 8 C s 93 3.600386 4 C s
155 3.363801 6 C s 101 -3.311828 4 C s
39 2.975520 2 C s 159 2.819492 6 C s
122 2.686446 5 C s 190 2.597394 8 C s
Vector 381 Occ=0.000000D+00 E= 3.555952D+01
MO Center= -2.0D-01, 7.6D-01, 4.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.561268 5 C s 39 6.122012 2 C s
155 -6.000993 6 C s 97 5.214931 4 C s
35 3.177585 2 C s 122 -3.000784 5 C s
31 -2.784561 2 C s 118 2.618494 5 C s
285 2.507429 11 N s 14 -2.460831 1 N s
Vector 382 Occ=0.000000D+00 E= 3.578462D+01
MO Center= 8.0D-01, -7.4D-01, 5.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.383845 8 C s 126 -6.108180 5 C s
155 5.845846 6 C s 190 3.963402 8 C s
186 -3.446960 8 C s 101 3.243963 4 C s
97 -3.145620 4 C s 211 -2.634644 8 C dyy
208 -2.581984 8 C dxx 122 -2.354599 5 C s
Vector 383 Occ=0.000000D+00 E= 3.588425D+01
MO Center= -6.6D-01, 6.9D-01, 5.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.170332 4 C s 39 -8.439781 2 C s
126 -5.986068 5 C s 101 5.299985 4 C s
159 -4.339365 6 C s 198 3.490527 8 C s
155 3.374243 6 C s 43 -3.334142 2 C s
89 -3.150096 4 C s 93 2.762146 4 C s
Vector 384 Occ=0.000000D+00 E= 3.609479D+01
MO Center= 6.8D-01, -1.5D-01, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.839772 6 C s 194 -6.787661 8 C s
39 5.341669 2 C s 151 3.575105 6 C s
147 -3.330500 6 C s 169 -2.530676 6 C dxx
174 -2.536608 6 C dzz 126 -2.495757 5 C s
172 -2.458987 6 C dyy 35 2.254824 2 C s
Vector 385 Occ=0.000000D+00 E= 5.119544D+01
MO Center= -2.8D+00, 1.5D+00, -1.5D-01, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.941393 1 N s 6 4.827593 1 N s
2 -4.476605 1 N s 14 -3.845031 1 N s
29 -3.189081 1 N dzz 24 -3.073586 1 N dxx
27 -3.010462 1 N dyy 43 2.803089 2 C s
1 2.634997 1 N s 21 -2.645549 1 N dyy
Vector 386 Occ=0.000000D+00 E= 5.133817D+01
MO Center= 1.5D+00, 1.9D-01, -1.2D+00, r^2= 7.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.414587 11 N s 285 -5.259003 11 N s
130 5.056581 5 C s 277 4.718198 11 N s
273 -4.487155 11 N s 159 4.265512 6 C s
101 -3.355960 4 C s 295 -3.247437 11 N dxx
298 -3.167826 11 N dyy 300 -3.128030 11 N dzz
Vector 387 Occ=0.000000D+00 E= 6.749810D+01
MO Center= 8.3D-01, -2.2D+00, -3.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.043267 8 C s 252 5.435959 10 O s
248 4.556123 10 O s 256 -4.048265 10 O s
244 -3.732565 10 O s 223 3.430844 9 O s
219 2.593788 9 O s 243 2.322899 10 O s
271 -2.223132 10 O dzz 227 -2.194651 9 O s
Vector 388 Occ=0.000000D+00 E= 6.782287D+01
MO Center= 6.6D-01, -1.9D+00, 7.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.257890 9 O s 219 4.302038 9 O s
252 -3.992438 10 O s 215 -3.732850 9 O s
68 -2.331931 3 O s 237 -2.336078 9 O dxx
214 2.314408 9 O s 240 -2.305890 9 O dyy
242 -2.253945 9 O dzz 197 -2.136328 8 C pz
Vector 389 Occ=0.000000D+00 E= 6.793529D+01
MO Center= -6.8D-01, 1.3D+00, -1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.629362 3 O s 64 4.804992 3 O s
60 -4.134232 3 O s 72 -2.680845 3 O s
82 -2.578909 3 O dxx 59 2.560160 3 O s
85 -2.559303 3 O dyy 87 -2.528826 3 O dzz
252 -2.421600 10 O s 76 -2.263903 3 O dxx
center of mass
--------------
x = 0.01013276 y = -0.06799073 z = -0.02011052
moments of inertia (a.u.)
------------------
1625.155261965136 725.862023403688 -7.152590637692
725.862023403688 1565.668518974796 158.106250667469
-7.152590637692 158.106250667469 2263.394216690987
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 -0.765497 -0.382748 -0.382748 -0.000000
1 0 1 0 1.558041 0.779021 0.779021 -0.000000
1 0 0 1 0.134352 0.067176 0.067176 -0.000000
2 2 0 0 -30.838239 -327.991240 -327.991240 625.144241
2 1 1 0 0.574779 189.765608 189.765608 -378.956436
2 1 0 1 -2.626061 1.207344 1.207344 -5.040749
2 0 2 0 -56.047652 -329.884281 -329.884281 603.720910
2 0 1 1 4.549346 39.096083 39.096083 -73.642820
2 0 0 2 -46.766566 -155.290430 -155.290430 263.814295
Task times cpu: 845.1s wall: 848.9s
NWChem Input Module
-------------------
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: ecb theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:Shirky
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 7.000 2.126
2 6.000 2.096
3 8.000 1.576
4 6.000 2.096
5 6.000 2.096
6 6.000 2.096
7 1.000 1.172
8 6.000 2.096
9 8.000 1.576
10 8.000 1.576
11 7.000 2.126
12 1.000 1.172
13 1.000 1.172
14 1.000 1.172
15 1.000 1.172
16 1.000 1.172
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
20 1.000 1.172
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -5.45436055 2.82321996 -0.27107785 2.126
2 -2.90350826 2.54555685 -0.39375886 2.096
3 -1.69127549 3.40542941 -2.16638798 1.576
4 -1.72938938 1.13015964 1.81637962 2.096
5 1.15432870 1.31677575 2.06656422 2.096
6 2.75889882 -0.37864672 0.32282334 2.096
7 4.67657196 -0.36118943 1.08496306 1.172
8 1.92073353 -3.16663884 0.53611105 2.096
9 1.48406510 -4.18645971 2.52505899 1.576
10 1.74686173 -4.33925539 -1.68986900 1.576
11 2.88065008 0.35296258 -2.35728243 2.126
12 -6.34897195 3.59350817 -1.76049562 1.172
13 -6.48877199 2.00127230 1.08962502 1.172
14 -2.31210150 -0.84801875 1.69532188 1.172
15 -2.59172804 1.84719349 3.54937362 1.172
16 1.62127433 0.78563614 3.99888085 1.172
17 1.75482126 3.27046329 1.80524724 1.172
18 2.17709754 -3.01072889 -2.93467120 1.172
19 4.54254504 1.19019812 -2.77967020 1.172
20 1.46164539 1.57743322 -2.78918497 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 89, 0 ) 0
2 ( 33, 0 ) 0
3 ( 53, 0 ) 0
4 ( 41, 0 ) 0
5 ( 42, 0 ) 0
6 ( 21, 0 ) 0
7 ( 31, 0 ) 0
8 ( 48, 0 ) 0
9 ( 62, 0 ) 0
10 ( 58, 0 ) 0
11 ( 69, 0 ) 0
12 ( 22, 0 ) 0
13 ( 22, 0 ) 0
14 ( 24, 0 ) 0
15 ( 31, 0 ) 0
16 ( 32, 0 ) 0
17 ( 29, 0 ) 0
18 ( 27, 0 ) 0
19 ( 21, 0 ) 0
20 ( 6, 0 ) 0
number of -cosmo- surface points = 761
molecular surface = 177.217 angstrom**2
molecular volume = 112.770 angstrom**3
G(cav/disp) = 1.746 kcal/mol
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 20
No. of electrons : 78
Alpha electrons : 39
Beta electrons : 39
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: 390
number of shells: 170
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
N 0.65 49 16.0 434
C 0.70 49 17.0 434
O 0.60 49 17.0 434
H 0.35 45 18.0 434
Grid pruning is: on
Number of quadrature shells: 940
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
WARNING : Found 1 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.66348E-06
Largest S eigenvalue : 6.66348E-06
!! The overlap matrix has 1 vectors deemed linearly dependent with
eigenvalues:
6.66D-06
Loading old vectors from job with title :
swnc: ecb theory=dft xc=b3lyp formula=C5H10N2O3 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 845.9
Time prior to 1st pass: 845.9
Resetting Diis
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62246714
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -531.9631746516 -1.09D+03 1.37D-07 3.05D-09 917.8
d= 0,ls=0.0,diis 2 -531.9631746515 9.73D-11 1.89D-07 4.02D-09 991.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62243562
Stack Space remaining (MW): 62.26 62256564
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.0,diis 1 -531.9884251546 -2.53D-02 2.04D-03 1.55D-02 1071.6
d= 0,ls=0.0,diis 2 -531.9919363894 -3.51D-03 2.60D-04 1.76D-02 1148.6
d= 0,ls=0.0,diis 3 -531.9932986113 -1.36D-03 1.50D-04 3.59D-03 1221.8
d= 0,ls=0.0,diis 4 -531.9935937665 -2.95D-04 4.29D-05 1.99D-04 1297.9
d= 0,ls=0.0,diis 5 -531.9936067209 -1.30D-05 1.49D-05 6.86D-05 1369.9
d= 0,ls=0.0,diis 6 -531.9936124267 -5.71D-06 5.23D-06 4.39D-06 1439.1
d= 0,ls=0.0,diis 7 -531.9936128124 -3.86D-07 1.41D-06 3.47D-07 1518.3
Total DFT energy = -531.993612812399
One electron energy = -1842.719415893440
Coulomb energy = 817.864703254254
Exchange-Corr. energy = -70.599021004342
Nuclear repulsion energy = 563.028572275823
COSMO energy = 0.431548555304
Numeric. integr. density = 78.000036918073
Total iterative time = 672.5s
COSMO solvation results
-----------------------
gas phase energy = -531.963174651516
sol phase energy = -531.993612812399
(electrostatic) solvation energy = 0.030438160883 ( 19.10 kcal/mol)
COSMO solvation results
-----------------------
gas phase energy = -531.963174651516
sol phase energy = -531.993612812399
(electrostatic) solvation energy = 0.030438160883 ( 19.10 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.917946D+01
MO Center= 9.2D-01, -2.3D+00, -8.9D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.552695 10 O s 244 0.463250 10 O s
252 0.039354 10 O s 198 0.032733 8 C s
Vector 2 Occ=2.000000D+00 E=-1.913405D+01
MO Center= 7.9D-01, -2.2D+00, 1.3D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
214 0.552684 9 O s 215 0.463244 9 O s
223 0.045387 9 O s 198 0.028286 8 C s
Vector 3 Occ=2.000000D+00 E=-1.912022D+01
MO Center= -9.0D-01, 1.8D+00, -1.1D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.552697 3 O s 60 0.463196 3 O s
68 0.044549 3 O s
Vector 4 Occ=2.000000D+00 E=-1.434569D+01
MO Center= -2.9D+00, 1.5D+00, -1.4D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.559158 1 N s 2 0.457285 1 N s
10 0.050885 1 N s 14 -0.027189 1 N s
Vector 5 Occ=2.000000D+00 E=-1.431333D+01
MO Center= 1.5D+00, 1.9D-01, -1.2D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
272 0.559197 11 N s 273 0.457331 11 N s
281 0.052955 11 N s 285 -0.038895 11 N s
130 0.037061 5 C s 159 0.031784 6 C s
101 -0.025990 4 C s
Vector 6 Occ=2.000000D+00 E=-1.031873D+01
MO Center= 1.0D+00, -1.7D+00, 2.8D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
185 0.565264 8 C s 186 0.453093 8 C s
194 0.079732 8 C s 190 0.026694 8 C s
Vector 7 Occ=2.000000D+00 E=-1.029858D+01
MO Center= -1.5D+00, 1.3D+00, -2.1D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.565275 2 C s 31 0.453060 2 C s
39 0.078808 2 C s 101 -0.030360 4 C s
14 -0.027359 1 N s 43 0.027389 2 C s
35 0.026648 2 C s
Vector 8 Occ=2.000000D+00 E=-1.022836D+01
MO Center= 1.5D+00, -2.0D-01, 1.7D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.565330 6 C s 147 0.452847 6 C s
155 0.076899 6 C s 151 0.028464 6 C s
Vector 9 Occ=2.000000D+00 E=-1.018985D+01
MO Center= -9.1D-01, 6.0D-01, 9.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565031 4 C s 89 0.452657 4 C s
97 0.075054 4 C s 93 0.029539 4 C s
Vector 10 Occ=2.000000D+00 E=-1.018572D+01
MO Center= 6.1D-01, 7.0D-01, 1.1D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565047 5 C s 118 0.452734 5 C s
126 0.078751 5 C s 122 0.028025 5 C s
159 0.028115 6 C s 101 -0.026578 4 C s
Vector 11 Occ=2.000000D+00 E=-1.120564D+00
MO Center= 9.3D-01, -2.1D+00, -9.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 0.395274 10 O s 219 0.270997 9 O s
252 0.240291 10 O s 190 0.236649 8 C s
223 0.153946 9 O s 244 -0.132791 10 O s
186 -0.100452 8 C s 194 0.098899 8 C s
215 -0.092450 9 O s 243 -0.086116 10 O s
Vector 12 Occ=2.000000D+00 E=-1.066217D+00
MO Center= -1.2D+00, 1.6D+00, -7.9D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.446450 3 O s 68 0.309600 3 O s
35 0.234207 2 C s 60 -0.154087 3 O s
6 0.132984 1 N s 39 0.111966 2 C s
31 -0.103379 2 C s 59 -0.100066 3 O s
67 0.081001 3 O pz 43 0.075181 2 C s
Vector 13 Occ=2.000000D+00 E=-1.042689D+00
MO Center= 9.0D-01, -2.1D+00, 3.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 0.402816 9 O s 248 -0.331880 10 O s
223 0.294690 9 O s 252 -0.212021 10 O s
215 -0.139259 9 O s 193 0.135866 8 C pz
189 0.114685 8 C pz 244 0.111441 10 O s
214 -0.090392 9 O s 222 -0.076070 9 O pz
Vector 14 Occ=2.000000D+00 E=-9.197953D-01
MO Center= -2.5D+00, 1.4D+00, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.457060 1 N s 10 0.245919 1 N s
64 -0.198992 3 O s 2 -0.159619 1 N s
68 -0.151659 3 O s 36 -0.113588 2 C px
1 -0.104998 1 N s 35 0.102658 2 C s
32 -0.087691 2 C px 311 0.077606 13 H s
Vector 15 Occ=2.000000D+00 E=-9.048700D-01
MO Center= 1.4D+00, 1.6D-01, -7.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 0.421991 11 N s 151 0.242822 6 C s
281 0.215870 11 N s 273 -0.146560 11 N s
272 -0.096225 11 N s 122 0.094422 5 C s
147 -0.088688 6 C s 248 -0.082688 10 O s
371 0.072233 19 H s 381 0.070513 20 H s
Vector 16 Occ=2.000000D+00 E=-7.972801D-01
MO Center= -2.9D-02, 5.8D-01, 6.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.300891 4 C s 122 0.287039 5 C s
277 -0.172810 11 N s 89 -0.110712 4 C s
118 -0.106207 5 C s 151 0.103074 6 C s
43 0.100856 2 C s 281 -0.099670 11 N s
97 0.097896 4 C s 101 -0.092690 4 C s
Vector 17 Occ=2.000000D+00 E=-7.239322D-01
MO Center= 3.5D-01, 1.3D-01, 2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.283238 6 C s 93 -0.242588 4 C s
101 0.183976 4 C s 277 -0.176553 11 N s
190 0.141415 8 C s 35 -0.121195 2 C s
159 -0.118416 6 C s 122 0.097983 5 C s
147 -0.097284 6 C s 43 -0.093911 2 C s
Vector 18 Occ=2.000000D+00 E=-6.541692D-01
MO Center= 5.0D-02, 2.1D-01, 3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 0.263748 5 C s 190 -0.205831 8 C s
35 -0.186629 2 C s 151 -0.133005 6 C s
126 0.120017 5 C s 223 0.105023 9 O s
248 0.104225 10 O s 252 0.101983 10 O s
7 -0.100494 1 N px 153 0.096616 6 C py
Vector 19 Occ=2.000000D+00 E=-6.117589D-01
MO Center= 6.1D-01, -1.5D+00, -5.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
251 0.285915 10 O pz 190 0.203393 8 C s
255 0.196361 10 O pz 247 0.195157 10 O pz
223 -0.135447 9 O s 219 -0.131541 9 O s
362 -0.128881 18 H s 361 -0.120611 18 H s
35 -0.109410 2 C s 192 -0.100642 8 C py
Vector 20 Occ=2.000000D+00 E=-5.911948D-01
MO Center= -1.3D+00, 7.4D-01, 4.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.216797 1 N px 35 0.210585 2 C s
3 0.149865 1 N px 93 -0.142195 4 C s
68 -0.137320 3 O s 122 0.135525 5 C s
64 -0.124236 3 O s 36 -0.120242 2 C px
11 0.119014 1 N px 312 -0.117388 13 H s
Vector 21 Occ=2.000000D+00 E=-5.490202D-01
MO Center= -1.7D+00, 9.2D-01, 4.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.220135 1 N pz 312 0.170235 13 H s
5 0.156832 1 N pz 302 -0.150811 12 H s
311 0.122218 13 H s 8 -0.117851 1 N py
13 0.109851 1 N pz 301 -0.107294 12 H s
190 -0.089045 8 C s 93 -0.085563 4 C s
Vector 22 Occ=2.000000D+00 E=-5.321162D-01
MO Center= 8.5D-01, 5.9D-02, -3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 0.192405 11 N px 152 0.161875 6 C px
130 0.139241 5 C s 274 0.136125 11 N px
282 0.122379 11 N px 176 0.118747 7 H s
159 0.114717 6 C s 148 0.112306 6 C px
382 -0.111709 20 H s 372 0.110365 19 H s
Vector 23 Occ=2.000000D+00 E=-5.149503D-01
MO Center= 1.9D-02, 3.2D-01, -1.8D-03, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
190 -0.138883 8 C s 151 0.130842 6 C s
280 0.128304 11 N pz 223 0.121400 9 O s
36 0.113784 2 C px 125 -0.110397 5 C pz
68 -0.103779 3 O s 64 -0.101390 3 O s
302 0.101575 12 H s 101 -0.100874 4 C s
Vector 24 Occ=2.000000D+00 E=-4.989976D-01
MO Center= -2.4D-01, 3.5D-01, -6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.220068 4 C s 67 -0.156588 3 O pz
68 0.150690 3 O s 36 -0.138456 2 C px
190 -0.136486 8 C s 95 -0.125860 4 C py
64 0.124721 3 O s 159 -0.122022 6 C s
71 -0.120111 3 O pz 35 -0.117472 2 C s
Vector 25 Occ=2.000000D+00 E=-4.940298D-01
MO Center= 4.3D-01, -8.1D-01, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -0.161138 9 O s 223 -0.154538 9 O s
193 0.150946 8 C pz 222 -0.145316 9 O pz
130 -0.123282 5 C s 250 -0.122761 10 O py
221 0.121482 9 O py 252 0.118917 10 O s
154 0.116751 6 C pz 226 -0.112217 9 O pz
Vector 26 Occ=2.000000D+00 E=-4.745370D-01
MO Center= 1.4D-01, -7.9D-02, -5.3D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.178577 4 C s 278 0.138701 11 N px
159 -0.126689 6 C s 220 -0.124626 9 O px
224 -0.104321 9 O px 191 -0.103436 8 C px
38 -0.101900 2 C pz 274 0.098142 11 N px
372 0.098262 19 H s 223 0.092454 9 O s
Vector 27 Occ=2.000000D+00 E=-4.631813D-01
MO Center= 5.7D-01, -8.3D-01, 1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 0.166746 9 O pz 191 0.150873 8 C px
101 0.144102 4 C s 249 0.136037 10 O px
223 0.126867 9 O s 218 0.119335 9 O pz
226 0.118396 9 O pz 253 0.118470 10 O px
280 -0.115990 11 N pz 154 0.104992 6 C pz
Vector 28 Occ=2.000000D+00 E=-4.432699D-01
MO Center= -1.9D-02, -7.2D-02, -2.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 0.141556 2 C pz 249 -0.125044 10 O px
101 -0.119705 4 C s 154 0.117156 6 C pz
222 0.117217 9 O pz 253 -0.110122 10 O px
220 -0.109466 9 O px 8 0.105297 1 N py
66 0.103300 3 O py 65 0.101429 3 O px
Vector 29 Occ=2.000000D+00 E=-4.391843D-01
MO Center= -2.7D-01, 6.9D-01, -3.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.181702 3 O pz 68 -0.161718 3 O s
37 0.143821 2 C py 71 0.135885 3 O pz
250 -0.130450 10 O py 63 0.128417 3 O pz
278 -0.122371 11 N px 65 -0.115936 3 O px
96 0.114292 4 C pz 254 -0.108809 10 O py
Vector 30 Occ=2.000000D+00 E=-4.184903D-01
MO Center= 2.3D-01, 1.5D-01, 2.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.165227 4 C s 43 -0.144655 2 C s
94 -0.138490 4 C px 130 0.138590 5 C s
66 -0.125931 3 O py 250 0.121883 10 O py
123 0.115820 5 C px 125 0.112242 5 C pz
70 -0.108558 3 O py 152 0.108800 6 C px
Vector 31 Occ=2.000000D+00 E=-3.966332D-01
MO Center= 1.1D-01, -4.5D-01, -6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
250 0.196727 10 O py 101 0.177254 4 C s
254 0.162019 10 O py 246 0.136233 10 O py
252 -0.129565 10 O s 153 0.120926 6 C py
322 0.117972 14 H s 95 -0.115314 4 C py
249 0.111667 10 O px 37 0.109372 2 C py
Vector 32 Occ=2.000000D+00 E=-3.792254D-01
MO Center= 1.9D-01, 6.8D-01, 7.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
342 0.179157 16 H s 125 0.172987 5 C pz
341 0.134114 16 H s 124 -0.132621 5 C py
129 0.128436 5 C pz 65 0.124968 3 O px
38 0.124321 2 C pz 121 0.122821 5 C pz
352 -0.118349 17 H s 96 -0.111226 4 C pz
Vector 33 Occ=2.000000D+00 E=-3.637490D-01
MO Center= 3.7D-01, 1.4D-02, 6.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.182616 4 C px 123 -0.173429 5 C px
90 0.123182 4 C px 176 0.118849 7 H s
119 -0.117409 5 C px 250 0.117421 10 O py
98 0.115742 4 C px 322 -0.111536 14 H s
352 -0.111573 17 H s 127 -0.110377 5 C px
Vector 34 Occ=2.000000D+00 E=-3.568051D-01
MO Center= 2.9D-01, 2.7D-01, 4.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.175659 6 C px 124 0.140609 5 C py
95 -0.129804 4 C py 332 -0.128823 15 H s
156 0.128141 6 C px 176 0.122213 7 H s
148 0.120299 6 C px 322 0.116766 14 H s
249 -0.113490 10 O px 253 -0.103798 10 O px
Vector 35 Occ=2.000000D+00 E=-3.405330D-01
MO Center= 8.6D-01, -2.0D+00, 2.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.295527 9 O px 249 0.285824 10 O px
101 0.270716 4 C s 253 0.267117 10 O px
224 -0.265289 9 O px 216 -0.202357 9 O px
245 0.195541 10 O px 159 -0.166210 6 C s
102 0.089336 4 C px 160 0.085660 6 C px
Vector 36 Occ=2.000000D+00 E=-3.155579D-01
MO Center= 9.5D-01, -1.1D+00, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
221 0.253609 9 O py 225 0.239652 9 O py
217 0.176807 9 O py 280 0.166749 11 N pz
284 0.151266 11 N pz 283 0.135148 11 N py
279 0.130714 11 N py 250 0.125257 10 O py
276 0.112624 11 N pz 222 0.110158 9 O pz
Vector 37 Occ=2.000000D+00 E=-2.941188D-01
MO Center= -2.1D+00, 1.6D+00, -4.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.291276 1 N py 12 0.271746 1 N py
66 -0.243154 3 O py 70 -0.232435 3 O py
4 0.194539 1 N py 62 -0.167447 3 O py
9 0.160073 1 N pz 13 0.157566 1 N pz
5 0.106919 1 N pz 130 -0.080898 5 C s
Vector 38 Occ=2.000000D+00 E=-2.900861D-01
MO Center= -7.4D-01, 1.1D+00, -5.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.278636 3 O px 69 0.277748 3 O px
61 0.194295 3 O px 67 0.182906 3 O pz
71 0.176848 3 O pz 63 0.127722 3 O pz
221 -0.124703 9 O py 225 -0.120885 9 O py
101 0.119281 4 C s 96 0.110830 4 C pz
Vector 39 Occ=2.000000D+00 E=-2.654339D-01
MO Center= 9.8D-01, -2.3D-01, -5.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
279 0.251323 11 N py 283 0.242520 11 N py
275 0.174353 11 N py 221 -0.156164 9 O py
225 -0.152159 9 O py 284 0.151627 11 N pz
280 0.149477 11 N pz 281 -0.145952 11 N s
194 0.121889 8 C s 65 -0.114332 3 O px
Vector 40 Occ=0.000000D+00 E=-2.025169D-02
MO Center= 1.4D+00, -6.7D-01, 3.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 2.114625 6 C s 101 -1.781031 4 C s
130 1.434315 5 C s 43 1.214784 2 C s
178 -1.067038 7 H s 104 0.755235 4 C pz
334 -0.637132 15 H s 177 -0.521835 7 H s
126 0.519235 5 C s 102 -0.470017 4 C px
Vector 41 Occ=0.000000D+00 E=-9.009713D-03
MO Center= -1.5D+00, -1.4D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.680638 8 C s 324 -1.674122 14 H s
102 -1.319749 4 C px 159 1.314277 6 C s
130 1.269806 5 C s 285 -0.815286 11 N s
161 0.758354 6 C py 304 -0.673793 12 H s
334 -0.613387 15 H s 200 0.606850 8 C py
Vector 42 Occ=0.000000D+00 E=-6.595644D-03
MO Center= -1.6D+00, 1.4D+00, 1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 1.771574 15 H s 104 -1.126599 4 C pz
43 -1.014464 2 C s 324 -0.940620 14 H s
103 -0.851853 4 C py 130 -0.625327 5 C s
285 0.585160 11 N s 354 0.523429 17 H s
333 0.459419 15 H s 159 -0.446584 6 C s
Vector 43 Occ=0.000000D+00 E= 4.876788D-03
MO Center= 8.2D-02, 5.2D-02, -3.2D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 1.760066 8 C s 178 -1.420421 7 H s
159 1.069849 6 C s 344 -1.031202 16 H s
101 -0.965023 4 C s 160 0.947853 6 C px
133 0.929626 5 C pz 44 0.910796 2 C px
304 0.887847 12 H s 161 0.881503 6 C py
Vector 44 Occ=0.000000D+00 E= 1.259272D-02
MO Center= 3.7D-01, 4.0D-01, 2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.052125 4 C s 198 2.448097 8 C s
344 -2.238067 16 H s 159 -1.914697 6 C s
43 -1.866042 2 C s 130 -1.516857 5 C s
162 1.468494 6 C pz 133 1.448396 5 C pz
384 1.112578 20 H s 200 1.034830 8 C py
Vector 45 Occ=0.000000D+00 E= 1.829439D-02
MO Center= 7.0D-01, 3.1D-01, 1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.253685 4 C s 159 -4.387386 6 C s
130 -4.171956 5 C s 198 4.128170 8 C s
43 -3.421594 2 C s 354 2.424457 17 H s
200 1.642510 8 C py 364 -1.248537 18 H s
104 -1.113514 4 C pz 132 -0.964843 5 C py
Vector 46 Occ=0.000000D+00 E= 2.857475D-02
MO Center= 1.8D-01, 5.3D-01, 7.8D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
178 -4.540868 7 H s 101 4.301007 4 C s
160 3.716041 6 C px 43 -3.177450 2 C s
104 -2.362289 4 C pz 334 2.172875 15 H s
44 -2.123351 2 C px 162 1.704357 6 C pz
285 1.412633 11 N s 304 -1.346606 12 H s
Vector 47 Occ=0.000000D+00 E= 3.510980D-02
MO Center= -1.1D+00, 7.8D-01, -1.8D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.063709 5 C s 314 -2.014535 13 H s
159 1.909158 6 C s 374 -1.774934 19 H s
102 -1.512168 4 C px 304 1.426093 12 H s
101 -1.408519 4 C s 131 -1.412038 5 C px
354 1.224552 17 H s 178 1.144932 7 H s
Vector 48 Occ=0.000000D+00 E= 4.389935D-02
MO Center= 4.5D-01, 8.2D-01, 8.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 -5.852913 17 H s 344 5.537162 16 H s
101 4.548706 4 C s 132 3.745991 5 C py
133 -3.657561 5 C pz 285 -2.541149 11 N s
159 -2.502161 6 C s 43 -2.167763 2 C s
198 2.059825 8 C s 384 2.025324 20 H s
Vector 49 Occ=0.000000D+00 E= 4.695212D-02
MO Center= -5.9D-01, -5.3D-01, -1.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.739776 4 C s 324 -4.936976 14 H s
334 4.217909 15 H s 159 -4.043136 6 C s
104 -2.967401 4 C pz 103 -2.798796 4 C py
285 2.716238 11 N s 364 2.311073 18 H s
102 2.194648 4 C px 160 2.154153 6 C px
Vector 50 Occ=0.000000D+00 E= 5.481741D-02
MO Center= 3.8D-01, -6.2D-01, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.985315 5 C s 198 -6.107570 8 C s
159 4.853355 6 C s 43 -3.607627 2 C s
334 3.479982 15 H s 200 -3.074893 8 C py
104 -2.570972 4 C pz 161 -1.879792 6 C py
45 1.739701 2 C py 344 -1.744488 16 H s
Vector 51 Occ=0.000000D+00 E= 6.070689D-02
MO Center= -1.7D-01, 2.7D-01, 4.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.059072 4 C s 178 -4.374686 7 H s
159 -3.998487 6 C s 160 3.393609 6 C px
285 3.314971 11 N s 130 -3.025282 5 C s
344 2.582560 16 H s 198 -2.528087 8 C s
44 2.220385 2 C px 102 1.934200 4 C px
Vector 52 Occ=0.000000D+00 E= 6.663767D-02
MO Center= -3.3D-01, 6.9D-01, -4.7D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.131369 4 C s 43 -7.918368 2 C s
159 -6.887604 6 C s 384 3.954861 20 H s
198 3.385104 8 C s 130 -2.530793 5 C s
374 -2.483220 19 H s 178 2.344498 7 H s
314 2.233406 13 H s 304 -2.215540 12 H s
Vector 53 Occ=0.000000D+00 E= 8.513534D-02
MO Center= -5.5D-01, -1.8D-01, 7.1D-03, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.686097 2 C s 101 -6.987291 4 C s
14 -4.176539 1 N s 46 4.020258 2 C pz
324 -3.691441 14 H s 45 -3.230942 2 C py
102 2.983615 4 C px 130 -2.859170 5 C s
132 2.498782 5 C py 354 -2.481509 17 H s
Vector 54 Occ=0.000000D+00 E= 8.678758D-02
MO Center= -3.4D-01, 5.7D-01, 6.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.077307 2 C s 101 -12.468291 4 C s
159 5.569271 6 C s 14 -3.743382 1 N s
46 3.588461 2 C pz 334 -3.483687 15 H s
104 2.450465 4 C pz 132 2.423244 5 C py
131 -2.232402 5 C px 160 -2.113062 6 C px
Vector 55 Occ=0.000000D+00 E= 9.366775D-02
MO Center= 1.4D+00, 1.3D-01, -4.3D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.616323 4 C s 198 -11.637129 8 C s
43 -10.253333 2 C s 159 -7.994069 6 C s
285 7.139382 11 N s 161 -4.943541 6 C py
44 -4.146145 2 C px 104 -3.874453 4 C pz
162 3.320110 6 C pz 178 3.134825 7 H s
Vector 56 Occ=0.000000D+00 E= 9.667109D-02
MO Center= 7.9D-02, -3.5D-01, 4.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.960504 4 C s 43 -7.494495 2 C s
344 4.856357 16 H s 178 -4.653733 7 H s
130 4.180041 5 C s 201 -4.113756 8 C pz
160 3.616956 6 C px 162 3.610230 6 C pz
102 -3.553345 4 C px 104 -3.243083 4 C pz
Vector 57 Occ=0.000000D+00 E= 9.887611D-02
MO Center= 4.9D-01, -3.3D-02, 3.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.544882 2 C s 101 -3.644447 4 C s
198 2.990306 8 C s 324 -2.992890 14 H s
103 -2.967051 4 C py 199 -2.365867 8 C px
354 -2.301732 17 H s 46 2.174658 2 C pz
130 -2.088581 5 C s 334 1.960375 15 H s
Vector 58 Occ=0.000000D+00 E= 1.052742D-01
MO Center= -1.5D+00, 4.3D-01, -5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.790480 5 C s 14 -5.537285 1 N s
159 5.311268 6 C s 43 4.996999 2 C s
198 -4.897807 8 C s 44 -4.384533 2 C px
102 -3.971014 4 C px 324 -3.650218 14 H s
133 -3.531044 5 C pz 334 -2.874619 15 H s
Vector 59 Occ=0.000000D+00 E= 1.162106D-01
MO Center= -3.6D-01, 2.3D-01, 7.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 13.154012 8 C s 101 7.929375 4 C s
130 -7.282315 5 C s 43 -6.203937 2 C s
162 4.867534 6 C pz 133 4.628444 5 C pz
285 4.534821 11 N s 159 -4.449665 6 C s
344 -4.271373 16 H s 102 -4.231998 4 C px
Vector 60 Occ=0.000000D+00 E= 1.171770D-01
MO Center= 1.1D+00, -4.9D-02, 5.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.124229 4 C s 43 -24.801910 2 C s
130 14.068700 5 C s 198 -8.972540 8 C s
162 -8.027132 6 C pz 104 -7.759014 4 C pz
161 -5.702325 6 C py 46 -5.654587 2 C pz
131 5.544502 5 C px 160 5.423242 6 C px
Vector 61 Occ=0.000000D+00 E= 1.207907D-01
MO Center= 6.3D-01, 4.5D-01, -1.2D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 24.264658 4 C s 159 -13.710989 6 C s
43 -13.301558 2 C s 130 -9.813012 5 C s
198 8.277674 8 C s 178 -7.913759 7 H s
160 6.697823 6 C px 46 -5.945788 2 C pz
285 5.878247 11 N s 162 5.020544 6 C pz
Vector 62 Occ=0.000000D+00 E= 1.236104D-01
MO Center= 1.6D-01, 8.4D-01, 1.5D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.806355 4 C s 43 -17.177292 2 C s
159 -16.868473 6 C s 130 -12.109780 5 C s
198 11.033164 8 C s 104 -8.573512 4 C pz
44 -6.391598 2 C px 160 6.381787 6 C px
334 5.413600 15 H s 178 -5.182901 7 H s
Vector 63 Occ=0.000000D+00 E= 1.304851D-01
MO Center= 8.0D-01, 5.4D-02, 4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.985377 4 C s 198 15.428910 8 C s
159 -13.795975 6 C s 130 -12.036946 5 C s
161 7.833566 6 C py 133 5.478982 5 C pz
131 4.507234 5 C px 43 -4.177848 2 C s
344 -3.862759 16 H s 200 3.462542 8 C py
Vector 64 Occ=0.000000D+00 E= 1.354165D-01
MO Center= 4.4D-01, 3.3D-02, 4.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.339589 4 C s 43 -14.469612 2 C s
159 -11.830372 6 C s 198 11.558753 8 C s
130 -7.916914 5 C s 46 -4.958639 2 C pz
324 -4.513530 14 H s 14 3.826604 1 N s
200 3.678650 8 C py 354 3.514238 17 H s
Vector 65 Occ=0.000000D+00 E= 1.402147D-01
MO Center= 3.0D-01, 1.2D+00, 6.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.703879 4 C s 159 -12.833748 6 C s
354 -8.960131 17 H s 133 -8.182460 5 C pz
131 7.305499 5 C px 132 7.130083 5 C py
344 7.083732 16 H s 43 -6.537577 2 C s
102 6.102884 4 C px 161 -5.397895 6 C py
Vector 66 Occ=0.000000D+00 E= 1.441858D-01
MO Center= -4.5D-01, 7.8D-01, 2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.915749 4 C s 159 -9.126549 6 C s
160 8.564526 6 C px 102 5.909562 4 C px
285 5.585926 11 N s 178 -4.982650 7 H s
130 -4.838097 5 C s 354 4.822232 17 H s
44 -4.696145 2 C px 324 -4.360756 14 H s
Vector 67 Occ=0.000000D+00 E= 1.485123D-01
MO Center= 5.6D-01, 6.2D-01, 7.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.738531 4 C s 131 13.720302 5 C px
159 -11.875922 6 C s 161 -9.123050 6 C py
198 -8.867739 8 C s 102 8.573639 4 C px
43 5.775420 2 C s 132 -5.394518 5 C py
324 5.344011 14 H s 104 5.157364 4 C pz
Vector 68 Occ=0.000000D+00 E= 1.600714D-01
MO Center= -1.3D+00, 3.0D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.116390 2 C s 198 -16.656792 8 C s
101 -9.025599 4 C s 103 -7.715200 4 C py
324 -6.565933 14 H s 161 -6.348974 6 C py
46 5.567722 2 C pz 44 5.236624 2 C px
200 -5.237570 8 C py 130 3.900125 5 C s
Vector 69 Occ=0.000000D+00 E= 1.622756D-01
MO Center= -2.9D-01, 7.1D-01, 5.0D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -14.461869 8 C s 43 13.730702 2 C s
101 -13.610274 4 C s 159 8.048503 6 C s
161 -7.223661 6 C py 130 6.428695 5 C s
44 4.803977 2 C px 285 4.638866 11 N s
103 -4.020526 4 C py 384 -3.963778 20 H s
Vector 70 Occ=0.000000D+00 E= 1.728719D-01
MO Center= -1.3D+00, 3.1D-01, -6.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.200141 4 C s 159 -18.090892 6 C s
130 -13.201948 5 C s 43 -6.727180 2 C s
198 6.018248 8 C s 131 5.706981 5 C px
285 5.293951 11 N s 334 -4.555509 15 H s
160 4.029042 6 C px 102 3.705161 4 C px
Vector 71 Occ=0.000000D+00 E= 1.740050D-01
MO Center= 2.3D-03, 1.9D-01, -8.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 37.615118 4 C s 159 -19.774565 6 C s
43 -19.304076 2 C s 130 -9.449624 5 C s
285 7.920706 11 N s 104 -7.557368 4 C pz
131 6.875276 5 C px 198 5.716356 8 C s
14 5.164678 1 N s 46 -4.956798 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.775427D-01
MO Center= -8.3D-01, 9.9D-02, 1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 23.995001 4 C s 43 -15.160084 2 C s
159 -7.915507 6 C s 44 -6.101138 2 C px
324 -4.038269 14 H s 160 3.920032 6 C px
132 -3.671814 5 C py 133 -3.641587 5 C pz
104 -3.204617 4 C pz 46 -2.670089 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.855058D-01
MO Center= 4.6D-02, 7.2D-01, 8.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.583741 4 C s 159 -8.755867 6 C s
130 -6.458682 5 C s 344 5.987932 16 H s
133 -5.710824 5 C pz 131 5.450844 5 C px
334 -3.856272 15 H s 104 3.724690 4 C pz
178 -3.625966 7 H s 160 3.240001 6 C px
Vector 74 Occ=0.000000D+00 E= 1.879001D-01
MO Center= -2.0D-01, 4.2D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.896646 2 C s 101 -22.305532 4 C s
132 9.928719 5 C py 159 9.280254 6 C s
103 -8.392468 4 C py 104 8.310732 4 C pz
14 -6.738926 1 N s 324 -5.427675 14 H s
162 5.392348 6 C pz 44 -4.770679 2 C px
Vector 75 Occ=0.000000D+00 E= 1.901803D-01
MO Center= -3.9D-01, 7.8D-01, -2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.437978 4 C s 43 -15.234893 2 C s
103 8.314698 4 C py 159 -8.352098 6 C s
324 7.227669 14 H s 132 -7.009356 5 C py
46 -6.498853 2 C pz 131 5.081889 5 C px
354 4.399365 17 H s 198 -3.864535 8 C s
Vector 76 Occ=0.000000D+00 E= 2.046141D-01
MO Center= 3.1D-01, -2.8D-02, 2.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.811515 2 C s 198 15.536433 8 C s
130 -14.827210 5 C s 133 7.355212 5 C pz
159 -7.118398 6 C s 131 6.178920 5 C px
344 -5.063772 16 H s 44 5.013763 2 C px
285 4.724732 11 N s 104 4.397841 4 C pz
Vector 77 Occ=0.000000D+00 E= 2.080068D-01
MO Center= 3.6D-01, 4.6D-01, -4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
160 7.141220 6 C px 178 -6.638324 7 H s
384 -5.037470 20 H s 130 -4.988574 5 C s
198 4.634034 8 C s 44 4.527370 2 C px
285 3.880408 11 N s 162 3.390748 6 C pz
103 3.065484 4 C py 161 3.069968 6 C py
Vector 78 Occ=0.000000D+00 E= 2.151717D-01
MO Center= 1.7D-01, 2.7D-01, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.016650 4 C s 159 -12.024613 6 C s
43 -9.759943 2 C s 131 8.895986 5 C px
102 6.931238 4 C px 285 -5.009948 11 N s
334 4.624260 15 H s 162 -4.560149 6 C pz
178 4.135703 7 H s 160 -3.031368 6 C px
Vector 79 Occ=0.000000D+00 E= 2.186703D-01
MO Center= 5.3D-01, 1.6D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.439516 8 C s 101 14.398576 4 C s
43 -14.046419 2 C s 130 -12.112871 5 C s
161 12.122380 6 C py 159 -9.604865 6 C s
104 -6.299805 4 C pz 46 -5.732309 2 C pz
162 3.975715 6 C pz 133 3.849689 5 C pz
Vector 80 Occ=0.000000D+00 E= 2.238194D-01
MO Center= -4.5D-01, 5.9D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.330028 4 C s 43 -15.822637 2 C s
159 -15.867461 6 C s 130 -8.840142 5 C s
104 -7.330807 4 C pz 198 6.954962 8 C s
102 6.732323 4 C px 44 -4.727193 2 C px
132 -4.623361 5 C py 45 4.271561 2 C py
Vector 81 Occ=0.000000D+00 E= 2.266057D-01
MO Center= 4.7D-01, -6.5D-02, 5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 33.062930 4 C s 159 -21.996011 6 C s
102 12.310170 4 C px 285 12.087058 11 N s
43 -11.719290 2 C s 130 -11.592278 5 C s
133 -7.496258 5 C pz 44 -6.832244 2 C px
131 6.135933 5 C px 161 -5.146345 6 C py
Vector 82 Occ=0.000000D+00 E= 2.287925D-01
MO Center= 3.6D-01, -2.4D-01, -3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.738572 2 C s 130 -16.389602 5 C s
198 15.312117 8 C s 159 -10.224597 6 C s
131 9.035111 5 C px 104 7.390039 4 C pz
102 5.977041 4 C px 200 5.015442 8 C py
162 -4.913142 6 C pz 384 -4.637807 20 H s
Vector 83 Occ=0.000000D+00 E= 2.365378D-01
MO Center= 5.1D-01, 2.8D-01, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 29.798039 5 C s 198 -27.439401 8 C s
43 -15.818989 2 C s 159 14.474453 6 C s
161 -12.831251 6 C py 162 -9.083368 6 C pz
102 -7.465201 4 C px 200 -6.311052 8 C py
101 5.583720 4 C s 132 -5.571490 5 C py
Vector 84 Occ=0.000000D+00 E= 2.411674D-01
MO Center= 2.8D-01, 4.0D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.448912 6 C s 101 13.642313 4 C s
130 -11.733241 5 C s 285 11.152172 11 N s
131 7.770381 5 C px 155 -4.182191 6 C s
161 -3.977129 6 C py 288 3.995686 11 N pz
102 3.680782 4 C px 14 -3.652332 1 N s
Vector 85 Occ=0.000000D+00 E= 2.538914D-01
MO Center= -6.9D-01, 3.9D-01, -1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.212386 4 C s 159 -10.372861 6 C s
198 -8.898437 8 C s 285 8.696615 11 N s
102 5.318025 4 C px 130 -5.002616 5 C s
131 5.001164 5 C px 132 -4.946773 5 C py
161 -4.334934 6 C py 43 -4.306823 2 C s
Vector 86 Occ=0.000000D+00 E= 2.636162D-01
MO Center= 7.6D-01, -1.0D+00, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 43.860987 4 C s 159 -26.325389 6 C s
131 18.123507 5 C px 102 12.328128 4 C px
130 -12.178767 5 C s 160 10.347969 6 C px
162 -9.807220 6 C pz 161 -6.661244 6 C py
43 -6.117687 2 C s 178 -5.558814 7 H s
Vector 87 Occ=0.000000D+00 E= 2.681160D-01
MO Center= -5.5D-01, -9.3D-02, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 46.518596 2 C s 101 -36.285758 4 C s
14 -15.564911 1 N s 198 -14.749455 8 C s
159 13.682974 6 C s 104 10.008701 4 C pz
46 7.216691 2 C pz 200 -6.241589 8 C py
102 5.985564 4 C px 103 -5.974258 4 C py
Vector 88 Occ=0.000000D+00 E= 2.719730D-01
MO Center= 7.7D-01, -7.3D-01, -3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.056333 2 C s 133 -4.307013 5 C pz
162 3.896192 6 C pz 14 -3.510067 1 N s
363 3.210176 18 H s 259 2.959545 10 O pz
39 2.798689 2 C s 161 -2.780507 6 C py
198 -2.727436 8 C s 126 -2.582832 5 C s
Vector 89 Occ=0.000000D+00 E= 2.757036D-01
MO Center= -6.1D-02, 1.7D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.123341 4 C s 43 -12.898207 2 C s
102 -8.605679 4 C px 198 8.434665 8 C s
160 6.905725 6 C px 14 -6.651380 1 N s
178 -5.912342 7 H s 104 -5.844491 4 C pz
46 -5.706835 2 C pz 131 -5.653924 5 C px
Vector 90 Occ=0.000000D+00 E= 2.831311D-01
MO Center= 8.0D-02, 2.3D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 31.569303 4 C s 159 -15.786536 6 C s
44 -10.085719 2 C px 14 -9.749706 1 N s
131 8.445022 5 C px 43 -7.357408 2 C s
133 -6.823741 5 C pz 130 -5.159995 5 C s
102 4.965749 4 C px 161 -4.592233 6 C py
Vector 91 Occ=0.000000D+00 E= 2.858030D-01
MO Center= -5.0D-02, 3.4D-02, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.143803 4 C s 159 -18.913391 6 C s
130 -17.696032 5 C s 285 15.984698 11 N s
102 12.286964 4 C px 160 8.818673 6 C px
162 8.832088 6 C pz 198 8.325771 8 C s
43 -6.600369 2 C s 14 6.029089 1 N s
Vector 92 Occ=0.000000D+00 E= 2.920990D-01
MO Center= 3.1D-01, -3.6D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 53.105282 4 C s 43 -30.564404 2 C s
159 -22.403179 6 C s 198 -15.409126 8 C s
131 11.797601 5 C px 161 -9.440512 6 C py
46 -8.989293 2 C pz 104 -7.534644 4 C pz
160 7.543735 6 C px 102 7.071124 4 C px
Vector 93 Occ=0.000000D+00 E= 2.993603D-01
MO Center= -7.5D-01, 7.9D-01, -3.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.212661 4 C s 130 -14.120041 5 C s
159 -12.869055 6 C s 285 8.631874 11 N s
43 6.839073 2 C s 160 5.699232 6 C px
162 5.128951 6 C pz 46 4.516032 2 C pz
198 4.056313 8 C s 45 -3.691548 2 C py
Vector 94 Occ=0.000000D+00 E= 3.027879D-01
MO Center= 1.1D+00, -1.7D+00, 4.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 21.491503 8 C s 161 11.404154 6 C py
160 -8.081591 6 C px 130 -7.820914 5 C s
102 -6.328868 4 C px 200 6.342296 8 C py
199 6.265165 8 C px 43 -5.316813 2 C s
133 4.983888 5 C pz 101 -4.737730 4 C s
Vector 95 Occ=0.000000D+00 E= 3.085963D-01
MO Center= 7.2D-02, -1.1D+00, 4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.694618 4 C s 159 -15.800184 6 C s
102 14.540212 4 C px 14 -10.727787 1 N s
198 -10.754823 8 C s 160 9.794578 6 C px
43 9.261410 2 C s 131 8.431163 5 C px
130 -7.543678 5 C s 161 -6.761593 6 C py
Vector 96 Occ=0.000000D+00 E= 3.135871D-01
MO Center= -3.2D-01, 5.0D-01, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.659510 4 C s 43 -12.919305 2 C s
159 -11.108336 6 C s 198 -8.130231 8 C s
132 -6.198475 5 C py 162 -6.108102 6 C pz
131 6.074633 5 C px 104 -4.913545 4 C pz
44 4.053238 2 C px 14 3.734402 1 N s
Vector 97 Occ=0.000000D+00 E= 3.187645D-01
MO Center= 3.1D-01, -2.8D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.089827 2 C s 101 -15.360154 4 C s
14 -10.772347 1 N s 198 -8.868399 8 C s
132 7.587227 5 C py 159 7.267904 6 C s
162 -7.038529 6 C pz 354 -6.478744 17 H s
102 5.974814 4 C px 161 -5.743044 6 C py
Vector 98 Occ=0.000000D+00 E= 3.245321D-01
MO Center= -5.1D-01, 1.0D-01, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.473963 2 C s 130 -13.924831 5 C s
101 -10.996268 4 C s 14 -7.199649 1 N s
133 6.716536 5 C pz 46 5.908451 2 C pz
285 5.027438 11 N s 17 -4.967802 1 N pz
313 4.448496 13 H s 45 -4.415375 2 C py
Vector 99 Occ=0.000000D+00 E= 3.353981D-01
MO Center= 3.6D-01, -7.0D-01, 7.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.614266 5 C s 198 -15.158504 8 C s
43 -13.234267 2 C s 101 13.258115 4 C s
132 -8.615836 5 C py 159 7.255741 6 C s
161 -6.162977 6 C py 201 6.117425 8 C pz
256 6.135200 10 O s 162 -5.877456 6 C pz
Vector 100 Occ=0.000000D+00 E= 3.381667D-01
MO Center= 1.2D-01, -2.9D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 58.627450 4 C s 43 -29.167692 2 C s
159 -21.791894 6 C s 160 12.131648 6 C px
104 -10.711353 4 C pz 46 -7.226687 2 C pz
44 -6.587761 2 C px 324 -6.502728 14 H s
285 -6.389276 11 N s 178 -6.276377 7 H s
Vector 101 Occ=0.000000D+00 E= 3.430519D-01
MO Center= 5.1D-01, 3.6D-01, 5.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 69.229757 4 C s 159 -49.491856 6 C s
130 -38.115776 5 C s 198 20.917574 8 C s
285 20.278215 11 N s 43 -16.749091 2 C s
131 15.921895 5 C px 102 9.109735 4 C px
133 8.970458 5 C pz 97 7.280083 4 C s
Vector 102 Occ=0.000000D+00 E= 3.668386D-01
MO Center= -6.0D-01, 8.3D-01, -4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.660678 4 C s 159 -13.708840 6 C s
130 -9.754362 5 C s 198 8.048427 8 C s
43 -7.230586 2 C s 285 7.176338 11 N s
72 -6.802373 3 O s 39 6.005278 2 C s
133 -5.386690 5 C pz 132 4.920309 5 C py
Vector 103 Occ=0.000000D+00 E= 3.749604D-01
MO Center= 2.8D-01, -5.1D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.839185 5 C s 198 -9.757251 8 C s
101 8.916070 4 C s 256 -8.910911 10 O s
159 8.122025 6 C s 161 -6.071868 6 C py
14 -5.809252 1 N s 227 4.386021 9 O s
323 -4.359880 14 H s 353 -4.060661 17 H s
Vector 104 Occ=0.000000D+00 E= 3.814220D-01
MO Center= -6.8D-01, 8.9D-01, 3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.009955 2 C s 101 -13.152586 4 C s
285 -10.852665 11 N s 198 10.702680 8 C s
256 -7.441324 10 O s 14 -7.251921 1 N s
104 5.867452 4 C pz 130 -5.665911 5 C s
46 4.651170 2 C pz 383 4.478366 20 H s
Vector 105 Occ=0.000000D+00 E= 3.903498D-01
MO Center= 2.3D-01, 6.5D-01, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.538257 8 C s 285 11.157070 11 N s
72 8.409361 3 O s 383 -7.195361 20 H s
133 6.871520 5 C pz 44 -6.322495 2 C px
354 5.897373 17 H s 131 -5.698838 5 C px
43 -5.631635 2 C s 344 -5.451574 16 H s
Vector 106 Occ=0.000000D+00 E= 4.112039D-01
MO Center= 3.2D-02, -4.8D-01, 9.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 18.443042 8 C s 285 -18.318599 11 N s
43 -14.061356 2 C s 256 -11.646965 10 O s
14 8.084911 1 N s 97 -7.625134 4 C s
160 -7.482772 6 C px 162 -7.006080 6 C pz
363 6.265504 18 H s 103 6.156698 4 C py
Vector 107 Occ=0.000000D+00 E= 4.159819D-01
MO Center= 5.7D-01, -1.9D-01, -3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -30.295976 5 C s 101 29.778108 4 C s
159 -27.352853 6 C s 285 23.179495 11 N s
198 13.648769 8 C s 131 9.066197 5 C px
102 7.491952 4 C px 194 6.633489 8 C s
72 -5.928020 3 O s 162 5.730516 6 C pz
Vector 108 Occ=0.000000D+00 E= 4.323081D-01
MO Center= 3.8D-01, -3.1D-01, 2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 21.979165 11 N s 198 -12.641486 8 C s
130 -12.226231 5 C s 256 10.661128 10 O s
159 -10.489572 6 C s 194 -8.960644 8 C s
227 8.940713 9 O s 363 -8.128297 18 H s
162 6.654067 6 C pz 102 5.632892 4 C px
Vector 109 Occ=0.000000D+00 E= 4.589532D-01
MO Center= -5.1D-01, 9.1D-01, 1.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 18.322881 4 C s 43 -16.125673 2 C s
72 8.451386 3 O s 155 -6.611487 6 C s
44 -6.466106 2 C px 39 -5.862865 2 C s
159 -5.538656 6 C s 130 4.795061 5 C s
104 -4.608834 4 C pz 133 -4.376193 5 C pz
Vector 110 Occ=0.000000D+00 E= 4.676335D-01
MO Center= -8.4D-02, 6.0D-01, 3.7D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 30.346517 4 C s 43 -23.968220 2 C s
159 -12.683319 6 C s 160 7.633933 6 C px
39 -7.171680 2 C s 103 6.048023 4 C py
72 5.476808 3 O s 198 4.279537 8 C s
194 4.190444 8 C s 46 -4.160629 2 C pz
Vector 111 Occ=0.000000D+00 E= 4.714058D-01
MO Center= -2.0D-01, 2.1D-01, 3.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -13.207161 5 C s 43 12.266823 2 C s
198 10.844867 8 C s 101 -6.571101 4 C s
161 5.531761 6 C py 97 5.356236 4 C s
14 -4.902863 1 N s 159 -3.979414 6 C s
313 3.921019 13 H s 17 -3.701454 1 N pz
Vector 112 Occ=0.000000D+00 E= 4.912124D-01
MO Center= 6.4D-01, 2.4D-01, 3.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.944845 5 C s 155 -10.381269 6 C s
101 -9.615937 4 C s 159 7.054632 6 C s
43 6.271652 2 C s 97 -5.995390 4 C s
194 5.368698 8 C s 227 -4.436158 9 O s
122 -4.046758 5 C s 133 3.545005 5 C pz
Vector 113 Occ=0.000000D+00 E= 5.030426D-01
MO Center= 8.1D-01, -2.8D-01, 6.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.418180 4 C s 43 -18.630671 2 C s
159 -11.150019 6 C s 198 -10.024309 8 C s
132 -6.733562 5 C py 104 -5.733976 4 C pz
103 5.197186 4 C py 126 -4.480424 5 C s
39 -4.448785 2 C s 131 4.451387 5 C px
Vector 114 Occ=0.000000D+00 E= 5.126629D-01
MO Center= -1.8D-02, -1.4D-01, -7.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.531237 4 C s 159 -11.621379 6 C s
198 -9.669762 8 C s 194 -8.133741 8 C s
285 7.427647 11 N s 161 -6.492096 6 C py
131 5.391259 5 C px 102 5.329697 4 C px
44 -5.042722 2 C px 43 -4.447068 2 C s
Vector 115 Occ=0.000000D+00 E= 5.265839D-01
MO Center= -1.5D+00, 8.5D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.877941 4 C s 43 -17.840557 2 C s
159 -11.108436 6 C s 155 -7.711793 6 C s
97 6.310362 4 C s 198 5.952573 8 C s
285 5.676465 11 N s 104 -5.366632 4 C pz
44 -5.128806 2 C px 46 -4.600540 2 C pz
Vector 116 Occ=0.000000D+00 E= 5.323071D-01
MO Center= 2.3D-01, -2.0D-02, 3.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.477808 5 C s 39 -5.394890 2 C s
14 4.796159 1 N s 363 4.498760 18 H s
194 -4.169789 8 C s 44 3.142384 2 C px
122 -2.854297 5 C s 383 -2.769497 20 H s
130 -2.618111 5 C s 157 -2.473485 6 C py
Vector 117 Occ=0.000000D+00 E= 5.362561D-01
MO Center= -2.9D-01, 7.6D-01, 1.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.847688 8 C s 104 5.341716 4 C pz
132 5.186946 5 C py 72 4.830744 3 O s
130 -4.279100 5 C s 44 -3.771569 2 C px
194 3.743771 8 C s 17 3.276151 1 N pz
354 -3.283577 17 H s 133 -3.115616 5 C pz
Vector 118 Occ=0.000000D+00 E= 5.483618D-01
MO Center= -3.5D-01, -7.4D-02, 1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.791846 2 C s 39 -8.599321 2 C s
130 -7.772585 5 C s 285 6.388259 11 N s
159 -5.702582 6 C s 160 3.974089 6 C px
103 -3.953383 4 C py 102 3.830809 4 C px
198 -3.558224 8 C s 44 3.219713 2 C px
Vector 119 Occ=0.000000D+00 E= 5.543198D-01
MO Center= -4.4D-01, 7.8D-01, 5.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 -10.368416 5 C s 101 9.605142 4 C s
159 -9.516364 6 C s 198 9.144111 8 C s
155 -7.002190 6 C s 102 6.894662 4 C px
285 5.470553 11 N s 256 -3.790853 10 O s
126 -3.765902 5 C s 313 3.246889 13 H s
Vector 120 Occ=0.000000D+00 E= 5.587888D-01
MO Center= -9.7D-02, 7.5D-01, 3.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.452680 6 C s 14 8.325845 1 N s
39 -7.706526 2 C s 198 7.385730 8 C s
126 -4.736124 5 C s 44 4.517236 2 C px
43 -4.385426 2 C s 133 3.908451 5 C pz
161 3.336249 6 C py 97 3.248896 4 C s
Vector 121 Occ=0.000000D+00 E= 5.724468D-01
MO Center= -3.1D-01, 5.8D-01, 6.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.991342 4 C s 198 -4.555644 8 C s
194 -4.240818 8 C s 133 -3.759248 5 C pz
39 -3.563909 2 C s 43 3.333423 2 C s
160 3.005913 6 C px 383 -2.980858 20 H s
99 2.871243 4 C py 161 -2.828352 6 C py
Vector 122 Occ=0.000000D+00 E= 5.801495D-01
MO Center= 2.5D-01, 3.9D-01, -9.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.375704 2 C s 14 -6.472889 1 N s
101 -5.276835 4 C s 363 4.855488 18 H s
131 -4.366663 5 C px 126 -4.244570 5 C s
194 4.011132 8 C s 104 -3.982287 4 C pz
383 3.786463 20 H s 159 3.731681 6 C s
Vector 123 Occ=0.000000D+00 E= 5.863359D-01
MO Center= 5.7D-01, -9.9D-03, 4.6D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.515203 5 C s 43 -8.398536 2 C s
39 -7.681311 2 C s 194 7.048499 8 C s
285 -6.026767 11 N s 159 5.988574 6 C s
97 5.450625 4 C s 102 -3.824635 4 C px
14 3.796718 1 N s 126 -3.641034 5 C s
Vector 124 Occ=0.000000D+00 E= 5.945066D-01
MO Center= 6.2D-01, 3.5D-01, -1.2D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.654426 2 C s 155 13.956368 6 C s
101 -8.445022 4 C s 194 -7.791346 8 C s
285 6.561425 11 N s 256 5.405383 10 O s
373 -4.637923 19 H s 130 -4.405013 5 C s
160 3.983512 6 C px 151 -3.674303 6 C s
Vector 125 Occ=0.000000D+00 E= 6.013704D-01
MO Center= 3.0D-01, -1.2D-01, 1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 17.393761 8 C s 101 16.824663 4 C s
159 -16.109562 6 C s 130 -11.958486 5 C s
102 8.609205 4 C px 131 8.194074 5 C px
256 -6.051291 10 O s 363 5.917790 18 H s
43 5.120986 2 C s 39 -4.834650 2 C s
Vector 126 Occ=0.000000D+00 E= 6.123000D-01
MO Center= 2.5D-01, 3.6D-01, 4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.045684 2 C s 101 -12.816676 4 C s
160 -6.741394 6 C px 104 5.011676 4 C pz
130 -4.021453 5 C s 127 -3.805162 5 C px
177 3.753712 7 H s 46 3.707929 2 C pz
178 3.584059 7 H s 156 -3.508356 6 C px
Vector 127 Occ=0.000000D+00 E= 6.189375D-01
MO Center= 2.0D-01, 2.9D-02, 1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.250007 5 C s 159 7.677651 6 C s
43 -7.312013 2 C s 14 5.716124 1 N s
285 -5.658675 11 N s 101 -5.471466 4 C s
102 -5.460984 4 C px 160 -5.082131 6 C px
162 -5.067696 6 C pz 178 3.151183 7 H s
Vector 128 Occ=0.000000D+00 E= 6.337641D-01
MO Center= -2.1D-02, 4.9D-01, 3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 10.558064 11 N s 102 9.962078 4 C px
160 9.523179 6 C px 43 8.976497 2 C s
198 -8.609245 8 C s 194 -8.102659 8 C s
101 7.925826 4 C s 159 -7.026618 6 C s
103 -6.610478 4 C py 130 -6.329718 5 C s
Vector 129 Occ=0.000000D+00 E= 6.366858D-01
MO Center= 3.3D-01, 2.8D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 21.416138 4 C s 159 -11.602441 6 C s
43 -10.029258 2 C s 198 9.419262 8 C s
39 -7.437029 2 C s 130 -7.359965 5 C s
126 6.565175 5 C s 194 -6.116570 8 C s
131 3.696386 5 C px 97 3.664257 4 C s
Vector 130 Occ=0.000000D+00 E= 6.449730D-01
MO Center= -2.1D-01, 6.3D-01, -1.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.511062 6 C s 101 -9.806869 4 C s
130 9.801799 5 C s 126 9.418727 5 C s
155 -9.153908 6 C s 160 -8.044171 6 C px
97 -6.405958 4 C s 373 -4.642617 19 H s
178 3.893981 7 H s 227 -3.493692 9 O s
Vector 131 Occ=0.000000D+00 E= 6.563514D-01
MO Center= -2.9D-02, 2.4D-01, 4.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 24.398006 5 C s 159 21.936594 6 C s
101 -18.698912 4 C s 285 -15.413614 11 N s
198 -11.437874 8 C s 97 -11.110237 4 C s
155 8.528330 6 C s 126 8.293819 5 C s
343 -5.808014 16 H s 132 -5.577624 5 C py
Vector 132 Occ=0.000000D+00 E= 6.642375D-01
MO Center= -1.1D+00, 4.5D-01, -1.1D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 38.124943 4 C s 43 -26.288409 2 C s
159 -18.055245 6 C s 126 -9.653562 5 C s
104 -6.737893 4 C pz 303 -5.530343 12 H s
160 4.407451 6 C px 103 4.348539 4 C py
131 4.198552 5 C px 256 4.215902 10 O s
Vector 133 Occ=0.000000D+00 E= 6.661849D-01
MO Center= -3.7D-01, 3.6D-01, 5.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -28.967661 4 C s 43 27.392909 2 C s
39 18.025237 2 C s 159 12.845901 6 C s
198 -8.161589 8 C s 104 7.448715 4 C pz
14 -7.248291 1 N s 72 -6.357686 3 O s
46 5.901145 2 C pz 132 5.895005 5 C py
Vector 134 Occ=0.000000D+00 E= 6.720294D-01
MO Center= 3.0D-01, 9.1D-03, -7.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.419842 2 C s 155 7.148248 6 C s
101 6.416063 4 C s 256 6.060776 10 O s
97 -5.801381 4 C s 14 -5.244102 1 N s
197 4.786543 8 C pz 159 -4.484159 6 C s
130 -3.631996 5 C s 160 3.480001 6 C px
Vector 135 Occ=0.000000D+00 E= 6.768546D-01
MO Center= -4.3D-01, 3.5D-01, 5.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 42.136938 4 C s 159 -19.670114 6 C s
43 -18.015386 2 C s 97 17.536901 4 C s
285 12.414109 11 N s 130 -7.615955 5 C s
39 -6.928352 2 C s 160 6.103480 6 C px
126 -6.004844 5 C s 333 -5.872231 15 H s
Vector 136 Occ=0.000000D+00 E= 6.883917D-01
MO Center= 1.5D-01, -4.1D-01, 2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.124952 4 C s 159 -17.397426 6 C s
43 -13.693704 2 C s 130 -12.772646 5 C s
285 11.059770 11 N s 155 9.731817 6 C s
160 8.610107 6 C px 194 8.567528 8 C s
198 7.522624 8 C s 126 -6.401624 5 C s
Vector 137 Occ=0.000000D+00 E= 7.024281D-01
MO Center= 8.5D-02, 3.1D-01, 3.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 -16.048915 8 C s 130 15.700717 5 C s
159 14.474842 6 C s 97 -11.055958 4 C s
101 -10.199047 4 C s 39 5.926585 2 C s
285 5.678168 11 N s 161 -4.730538 6 C py
200 -4.218686 8 C py 126 -3.870579 5 C s
Vector 138 Occ=0.000000D+00 E= 7.108326D-01
MO Center= 3.4D-01, 6.4D-01, -2.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 27.700318 4 C s 159 -18.736724 6 C s
130 -18.337467 5 C s 285 16.939719 11 N s
198 10.969603 8 C s 133 7.683663 5 C pz
383 -6.836304 20 H s 353 5.484267 17 H s
43 -5.341201 2 C s 281 5.307078 11 N s
Vector 139 Occ=0.000000D+00 E= 7.167607D-01
MO Center= -6.7D-01, 4.2D-01, -1.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 28.451364 4 C s 43 -14.024150 2 C s
159 -13.871293 6 C s 131 7.077755 5 C px
102 6.901347 4 C px 14 6.528230 1 N s
155 6.402532 6 C s 126 -5.690518 5 C s
160 5.452673 6 C px 104 -5.250463 4 C pz
Vector 140 Occ=0.000000D+00 E= 7.298510D-01
MO Center= -3.5D-01, 7.4D-01, 3.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.845497 2 C s 130 -22.875304 5 C s
101 -17.946089 4 C s 126 -10.091769 5 C s
159 -9.121577 6 C s 104 7.759228 4 C pz
285 7.645622 11 N s 353 7.321975 17 H s
198 7.262611 8 C s 323 6.484085 14 H s
Vector 141 Occ=0.000000D+00 E= 7.401070D-01
MO Center= -2.0D+00, 8.7D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.467428 1 N s 130 -12.217282 5 C s
159 -11.057836 6 C s 285 10.094551 11 N s
44 7.612606 2 C px 43 -6.860855 2 C s
101 6.818284 4 C s 133 6.517894 5 C pz
155 -5.809179 6 C s 256 4.599036 10 O s
Vector 142 Occ=0.000000D+00 E= 7.675716D-01
MO Center= -6.9D-02, 2.1D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 25.991272 4 C s 155 -21.414268 6 C s
198 -12.228026 8 C s 285 9.681904 11 N s
159 -8.256770 6 C s 97 7.954580 4 C s
161 -6.336936 6 C py 14 -6.230225 1 N s
126 5.741075 5 C s 43 -5.521841 2 C s
Vector 143 Occ=0.000000D+00 E= 7.749215D-01
MO Center= -3.4D-01, 5.3D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.592299 4 C s 130 -15.535945 5 C s
159 -15.161526 6 C s 285 14.590041 11 N s
155 -6.305358 6 C s 102 5.202319 4 C px
160 5.052392 6 C px 126 4.858837 5 C s
131 4.339011 5 C px 383 -3.978265 20 H s
Vector 144 Occ=0.000000D+00 E= 7.859930D-01
MO Center= -7.6D-01, 6.2D-01, 2.0D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 22.353097 4 C s 159 -14.580523 6 C s
130 -11.595114 5 C s 97 -10.350237 4 C s
285 7.614391 11 N s 131 6.873926 5 C px
39 6.540903 2 C s 102 5.736844 4 C px
126 5.601267 5 C s 198 3.969400 8 C s
Vector 145 Occ=0.000000D+00 E= 7.918590D-01
MO Center= -1.6D-01, 4.5D-01, -3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.716816 4 C s 14 -8.469252 1 N s
159 -7.776262 6 C s 155 7.308267 6 C s
130 -6.190684 5 C s 198 5.257388 8 C s
126 -4.973068 5 C s 44 -4.521850 2 C px
158 3.471137 6 C pz 383 3.391738 20 H s
Vector 146 Occ=0.000000D+00 E= 8.232998D-01
MO Center= -2.2D-01, 9.2D-01, -1.7D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.927568 4 C s 101 -9.684161 4 C s
39 -6.431622 2 C s 72 5.165520 3 O s
285 5.156995 11 N s 383 -5.160256 20 H s
159 5.055967 6 C s 126 -4.084282 5 C s
281 3.577323 11 N s 93 -3.269988 4 C s
Vector 147 Occ=0.000000D+00 E= 8.439357D-01
MO Center= 3.8D-01, 1.9D-01, -3.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 23.063862 5 C s 285 -22.207485 11 N s
159 14.261679 6 C s 97 -13.116229 4 C s
198 -9.114701 8 C s 162 -8.371980 6 C pz
14 -6.470747 1 N s 256 -5.273167 10 O s
155 5.153909 6 C s 101 -5.109616 4 C s
Vector 148 Occ=0.000000D+00 E= 8.456927D-01
MO Center= 3.1D-01, 1.6D-02, 7.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 11.584827 6 C s 194 -7.167410 8 C s
101 5.971887 4 C s 43 5.854919 2 C s
159 -5.335739 6 C s 10 5.135877 1 N s
131 3.656226 5 C px 102 3.607975 4 C px
285 3.588761 11 N s 227 3.537421 9 O s
Vector 149 Occ=0.000000D+00 E= 8.556440D-01
MO Center= 3.9D-01, 6.8D-02, 5.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.037343 1 N s 281 -7.216198 11 N s
197 7.002821 8 C pz 155 5.379691 6 C s
158 -5.280978 6 C pz 14 -5.215322 1 N s
227 -4.387292 9 O s 43 4.278667 2 C s
97 -3.418321 4 C s 256 3.229283 10 O s
Vector 150 Occ=0.000000D+00 E= 8.611609D-01
MO Center= 4.1D-02, 1.5D-01, -6.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 10.296427 5 C s 159 7.630670 6 C s
198 -6.813949 8 C s 194 -6.319017 8 C s
281 5.729043 11 N s 101 -4.523562 4 C s
39 -4.492828 2 C s 383 -4.419204 20 H s
43 -4.164457 2 C s 126 2.957862 5 C s
Vector 151 Occ=0.000000D+00 E= 8.738261D-01
MO Center= -3.0D-01, 5.7D-01, 2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 11.239936 11 N s 130 -8.631075 5 C s
126 6.340012 5 C s 43 5.867634 2 C s
162 3.859706 6 C pz 101 -3.197899 4 C s
10 -3.118455 1 N s 383 -3.101622 20 H s
281 -2.790474 11 N s 159 -2.593154 6 C s
Vector 152 Occ=0.000000D+00 E= 9.008317D-01
MO Center= 3.1D-01, -5.7D-01, -5.1D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.824816 4 C s 256 6.096663 10 O s
197 5.967792 8 C pz 101 5.167250 4 C s
43 -3.946879 2 C s 223 -3.902608 9 O s
160 3.727402 6 C px 198 -3.635416 8 C s
130 3.549079 5 C s 10 -3.518914 1 N s
Vector 153 Occ=0.000000D+00 E= 9.084594D-01
MO Center= -2.2D-01, 4.4D-01, -5.7D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.671532 4 C s 155 -8.468104 6 C s
159 -7.180815 6 C s 130 -6.853922 5 C s
285 6.612167 11 N s 126 5.871465 5 C s
72 -5.217627 3 O s 42 -3.679622 2 C pz
10 2.760139 1 N s 131 2.503415 5 C px
Vector 154 Occ=0.000000D+00 E= 9.257571D-01
MO Center= -1.2D-01, 2.4D-01, 2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.217523 4 C s 10 -8.526577 1 N s
43 -6.593220 2 C s 159 -6.356157 6 C s
198 5.878396 8 C s 40 -5.102175 2 C px
130 -3.597551 5 C s 39 3.067308 2 C s
252 2.584136 10 O s 126 2.519146 5 C s
Vector 155 Occ=0.000000D+00 E= 9.488323D-01
MO Center= 1.4D-01, 3.7D-01, 1.9D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.342631 2 C s 126 7.333757 5 C s
101 -6.603197 4 C s 10 6.106715 1 N s
155 -5.508156 6 C s 285 -5.136265 11 N s
130 -4.501551 5 C s 281 4.496471 11 N s
194 4.420020 8 C s 198 4.170978 8 C s
Vector 156 Occ=0.000000D+00 E= 9.569347D-01
MO Center= -2.5D-01, 1.2D-01, 3.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.922616 1 N s 101 -6.923469 4 C s
285 -6.628367 11 N s 43 6.575097 2 C s
281 6.012532 11 N s 126 -5.518252 5 C s
39 -5.377874 2 C s 155 -5.363678 6 C s
194 4.574196 8 C s 198 3.612780 8 C s
Vector 157 Occ=0.000000D+00 E= 9.753176D-01
MO Center= -8.3D-01, 3.1D-01, 1.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.721281 5 C s 155 -5.431159 6 C s
198 -5.175026 8 C s 97 -4.599315 4 C s
281 -4.228443 11 N s 101 -3.339672 4 C s
252 -2.803711 10 O s 130 2.376236 5 C s
194 2.372219 8 C s 383 2.223694 20 H s
Vector 158 Occ=0.000000D+00 E= 9.931538D-01
MO Center= -9.7D-01, 1.8D-01, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.109934 6 C s 281 -3.995243 11 N s
13 3.904858 1 N pz 223 -3.261813 9 O s
97 2.371335 4 C s 42 -2.292621 2 C pz
72 -2.245038 3 O s 324 -2.161302 14 H s
302 2.147907 12 H s 312 -2.078035 13 H s
Vector 159 Occ=0.000000D+00 E= 1.002127D+00
MO Center= 4.9D-01, -1.5D+00, -1.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.360787 6 C s 43 -6.610313 2 C s
130 5.686179 5 C s 227 -4.726321 9 O s
196 -4.406939 8 C py 10 -3.773202 1 N s
159 3.643061 6 C s 285 -3.400298 11 N s
255 -3.032276 10 O pz 102 -2.842502 4 C px
Vector 160 Occ=0.000000D+00 E= 1.018863D+00
MO Center= 1.4D-01, -1.1D-01, -1.7D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.836032 8 C s 256 -8.048365 10 O s
198 5.950384 8 C s 10 5.657999 1 N s
126 -4.593128 5 C s 43 4.511695 2 C s
130 -4.227379 5 C s 39 -4.202347 2 C s
155 -4.119815 6 C s 197 -3.382617 8 C pz
Vector 161 Occ=0.000000D+00 E= 1.028505D+00
MO Center= -5.8D-01, 4.3D-01, -2.0D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.873078 5 C s 97 -8.704507 4 C s
101 -7.743733 4 C s 159 7.336608 6 C s
39 -6.543146 2 C s 72 5.656339 3 O s
130 5.595815 5 C s 155 -5.411288 6 C s
10 4.653600 1 N s 160 -3.639311 6 C px
Vector 162 Occ=0.000000D+00 E= 1.043752D+00
MO Center= 8.3D-02, -4.6D-02, 3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.244105 5 C s 130 6.179167 5 C s
97 -5.228097 4 C s 159 4.832874 6 C s
68 -4.690837 3 O s 14 4.364600 1 N s
285 -4.185568 11 N s 40 4.034915 2 C px
281 -3.652644 11 N s 72 -3.476880 3 O s
Vector 163 Occ=0.000000D+00 E= 1.046751D+00
MO Center= -1.1D+00, 4.9D-01, 1.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.798048 4 C s 256 -4.258492 10 O s
159 -3.260220 6 C s 198 3.219933 8 C s
43 -2.275488 2 C s 194 2.261382 8 C s
131 2.072619 5 C px 285 -1.944137 11 N s
281 1.880366 11 N s 197 -1.867198 8 C pz
Vector 164 Occ=0.000000D+00 E= 1.054091D+00
MO Center= -2.3D-01, 3.9D-01, -2.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.767586 4 C s 155 -6.622385 6 C s
101 -5.581002 4 C s 198 5.253419 8 C s
281 4.568716 11 N s 130 -3.640569 5 C s
42 -3.504814 2 C pz 13 3.471623 1 N pz
161 3.031540 6 C py 41 2.775863 2 C py
Vector 165 Occ=0.000000D+00 E= 1.068927D+00
MO Center= 3.9D-01, 1.5D-01, -1.2D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.667625 4 C s 155 -9.950887 6 C s
198 8.571068 8 C s 43 -8.218269 2 C s
194 7.531687 8 C s 159 -7.197969 6 C s
130 -6.791343 5 C s 285 3.675833 11 N s
256 -3.612174 10 O s 281 3.480066 11 N s
Vector 166 Occ=0.000000D+00 E= 1.071225D+00
MO Center= 5.7D-01, -3.4D-01, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.479995 5 C s 198 -5.352808 8 C s
97 -4.999418 4 C s 155 -3.834462 6 C s
281 3.830016 11 N s 130 3.230693 5 C s
156 3.205193 6 C px 129 -2.889109 5 C pz
194 -2.647991 8 C s 158 2.600403 6 C pz
Vector 167 Occ=0.000000D+00 E= 1.092444D+00
MO Center= 2.5D-01, -2.6D-01, 3.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.303526 4 C s 43 -10.619195 2 C s
159 -10.493465 6 C s 39 -8.052334 2 C s
97 7.438305 4 C s 72 4.693811 3 O s
40 -4.437601 2 C px 160 4.283978 6 C px
285 4.072009 11 N s 44 -3.727876 2 C px
Vector 168 Occ=0.000000D+00 E= 1.100638D+00
MO Center= -8.5D-02, 1.2D-01, -9.1D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 12.564027 5 C s 155 -7.950143 6 C s
72 -6.046518 3 O s 42 -4.866264 2 C pz
256 -4.159341 10 O s 198 3.776597 8 C s
159 3.644758 6 C s 122 -3.516845 5 C s
97 -3.434855 4 C s 101 -3.352528 4 C s
Vector 169 Occ=0.000000D+00 E= 1.106963D+00
MO Center= 4.9D-01, -8.6D-01, 5.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.980429 2 C s 97 -6.904533 4 C s
101 -4.426141 4 C s 256 -4.196295 10 O s
227 3.842888 9 O s 201 -3.764192 8 C pz
281 3.640233 11 N s 252 3.595388 10 O s
40 2.738239 2 C px 198 2.672060 8 C s
Vector 170 Occ=0.000000D+00 E= 1.118608D+00
MO Center= 2.1D-03, 3.6D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.937047 6 C s 194 -7.400285 8 C s
281 -6.115522 11 N s 101 -5.198885 4 C s
72 4.848028 3 O s 252 4.500526 10 O s
39 -3.844581 2 C s 130 3.139214 5 C s
159 2.904789 6 C s 44 -2.504058 2 C px
Vector 171 Occ=0.000000D+00 E= 1.126710D+00
MO Center= 1.1D+00, -1.3D+00, 4.7D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 8.583591 8 C s 227 -6.264694 9 O s
252 5.384755 10 O s 281 4.617440 11 N s
197 3.968459 8 C pz 161 3.836638 6 C py
133 3.494555 5 C pz 101 3.005036 4 C s
157 -2.926517 6 C py 162 -2.838181 6 C pz
Vector 172 Occ=0.000000D+00 E= 1.141000D+00
MO Center= 7.0D-02, -1.3D-01, 8.5D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.791202 4 C s 126 -6.879210 5 C s
198 6.084935 8 C s 194 3.606113 8 C s
101 -3.546525 4 C s 130 -3.449359 5 C s
158 3.250802 6 C pz 43 3.076783 2 C s
72 2.961075 3 O s 131 -2.688325 5 C px
Vector 173 Occ=0.000000D+00 E= 1.142659D+00
MO Center= 4.2D-01, 4.2D-02, 2.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 13.178211 4 C s 159 -8.723715 6 C s
285 6.701391 11 N s 130 -6.665657 5 C s
97 -4.379968 4 C s 160 3.817375 6 C px
126 3.713577 5 C s 256 3.449401 10 O s
158 3.297679 6 C pz 131 3.108639 5 C px
Vector 174 Occ=0.000000D+00 E= 1.156509D+00
MO Center= 3.9D-01, -5.4D-01, 2.0D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 10.321993 8 C s 101 5.920353 4 C s
223 5.921167 9 O s 194 -3.852534 8 C s
159 -3.808252 6 C s 130 -3.737570 5 C s
43 -3.603237 2 C s 68 3.484685 3 O s
252 3.444384 10 O s 285 -3.127417 11 N s
Vector 175 Occ=0.000000D+00 E= 1.167410D+00
MO Center= -3.1D-01, 1.5D-01, 1.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.837631 2 C s 97 -8.157690 4 C s
101 -6.723353 4 C s 43 6.173029 2 C s
68 -5.665563 3 O s 223 4.190164 9 O s
155 -3.701041 6 C s 14 -3.664599 1 N s
126 2.855547 5 C s 46 2.447833 2 C pz
Vector 176 Occ=0.000000D+00 E= 1.176740D+00
MO Center= -1.6D-02, -4.4D-01, 9.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 11.508043 8 C s 101 -9.983919 4 C s
285 -6.151635 11 N s 194 5.724040 8 C s
256 -5.723946 10 O s 227 -5.570126 9 O s
159 5.054095 6 C s 97 -4.878496 4 C s
252 4.767414 10 O s 200 3.841285 8 C py
Vector 177 Occ=0.000000D+00 E= 1.182657D+00
MO Center= 5.4D-01, -2.5D-01, -6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.271996 4 C s 198 -5.758103 8 C s
43 -4.342034 2 C s 256 4.328130 10 O s
252 -3.506615 10 O s 160 3.270101 6 C px
159 -3.228157 6 C s 97 -2.773662 4 C s
126 -2.655726 5 C s 127 2.375184 5 C px
Vector 178 Occ=0.000000D+00 E= 1.197633D+00
MO Center= -1.3D-02, 6.8D-02, 9.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.357880 6 C s 194 -9.378563 8 C s
97 -5.227829 4 C s 198 -5.108541 8 C s
256 3.859920 10 O s 281 -3.865444 11 N s
158 -3.549504 6 C pz 10 -3.324489 1 N s
101 -2.650262 4 C s 227 2.572058 9 O s
Vector 179 Occ=0.000000D+00 E= 1.209070D+00
MO Center= -4.1D-01, 3.7D-01, 2.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.209854 6 C s 97 -4.652772 4 C s
198 4.640883 8 C s 194 -4.305877 8 C s
99 -4.169817 4 C py 285 -4.064369 11 N s
159 3.010706 6 C s 101 -2.562005 4 C s
252 2.293094 10 O s 223 2.225539 9 O s
Vector 180 Occ=0.000000D+00 E= 1.222640D+00
MO Center= 5.3D-01, -5.5D-02, -1.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.503111 6 C s 194 -9.790132 8 C s
97 -6.239876 4 C s 101 -5.961684 4 C s
43 4.323676 2 C s 281 -4.294484 11 N s
285 3.784492 11 N s 42 3.097222 2 C pz
162 2.949970 6 C pz 190 2.920329 8 C s
Vector 181 Occ=0.000000D+00 E= 1.230193D+00
MO Center= 7.1D-03, 4.4D-01, 5.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.087122 4 C s 97 8.663212 4 C s
285 7.967906 11 N s 159 -7.439095 6 C s
43 -4.711197 2 C s 39 -4.571558 2 C s
100 -4.424735 4 C pz 157 -4.125387 6 C py
126 -3.690636 5 C s 130 -3.449212 5 C s
Vector 182 Occ=0.000000D+00 E= 1.239996D+00
MO Center= -8.5D-03, -1.4D-01, 3.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.833960 8 C s 252 -5.317003 10 O s
285 4.621261 11 N s 155 -4.398380 6 C s
162 3.226633 6 C pz 97 3.046123 4 C s
40 2.478041 2 C px 10 2.360847 1 N s
131 -2.117887 5 C px 256 2.028840 10 O s
Vector 183 Occ=0.000000D+00 E= 1.263030D+00
MO Center= 2.8D-01, 4.1D-01, -1.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 9.971652 11 N s 130 -7.452926 5 C s
43 7.400763 2 C s 155 -6.551382 6 C s
126 5.308363 5 C s 159 -4.860231 6 C s
281 4.705986 11 N s 383 -4.248404 20 H s
101 4.208694 4 C s 128 -3.416810 5 C py
Vector 184 Occ=0.000000D+00 E= 1.266903D+00
MO Center= 8.2D-02, 4.7D-01, 5.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -7.303237 4 C s 39 6.782255 2 C s
43 4.797181 2 C s 159 4.806929 6 C s
126 3.922733 5 C s 97 -3.421067 4 C s
35 -2.796622 2 C s 14 -2.465840 1 N s
99 2.240008 4 C py 223 -1.978105 9 O s
Vector 185 Occ=0.000000D+00 E= 1.284871D+00
MO Center= -3.7D-01, 5.1D-01, 9.2D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.827577 4 C s 159 -8.195659 6 C s
126 -7.333448 5 C s 285 5.329150 11 N s
223 -4.911390 9 O s 194 4.334151 8 C s
102 4.192933 4 C px 130 -3.581294 5 C s
43 -3.451728 2 C s 128 3.344689 5 C py
Vector 186 Occ=0.000000D+00 E= 1.292167D+00
MO Center= -3.2D-02, -1.5D-02, 3.8D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 16.065948 4 C s 126 -13.873668 5 C s
101 11.729464 4 C s 159 -8.775875 6 C s
39 -7.128466 2 C s 155 6.997262 6 C s
285 6.860476 11 N s 130 -6.279852 5 C s
252 5.694467 10 O s 197 4.809840 8 C pz
Vector 187 Occ=0.000000D+00 E= 1.312518D+00
MO Center= -2.4D-02, 1.6D-01, 9.3D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.045648 4 C s 155 -12.454624 6 C s
39 -11.459119 2 C s 101 9.682042 4 C s
42 -5.849407 2 C pz 100 -5.627869 4 C pz
43 -4.796406 2 C s 281 4.754415 11 N s
157 4.540309 6 C py 41 4.479749 2 C py
Vector 188 Occ=0.000000D+00 E= 1.322108D+00
MO Center= -3.0D-01, 2.8D-01, 1.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 11.453241 8 C s 155 -8.784165 6 C s
101 -7.604117 4 C s 39 7.524788 2 C s
285 -7.010190 11 N s 159 6.953912 6 C s
130 6.723673 5 C s 97 -4.930161 4 C s
10 -4.234946 1 N s 198 -4.128372 8 C s
Vector 189 Occ=0.000000D+00 E= 1.336478D+00
MO Center= 6.1D-02, 3.3D-01, 2.8D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.500791 2 C s 101 -14.137380 4 C s
130 -8.918981 5 C s 97 6.585067 4 C s
155 -4.397725 6 C s 157 4.313593 6 C py
223 4.264947 9 O s 198 4.159222 8 C s
104 4.109389 4 C pz 46 3.725314 2 C pz
Vector 190 Occ=0.000000D+00 E= 1.350075D+00
MO Center= 3.3D-01, 3.4D-01, 6.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 14.058810 4 C s 159 -9.499705 6 C s
130 -6.586956 5 C s 285 6.386185 11 N s
194 6.044765 8 C s 155 -4.400146 6 C s
102 4.004348 4 C px 281 3.922401 11 N s
131 3.632358 5 C px 97 -3.533270 4 C s
Vector 191 Occ=0.000000D+00 E= 1.361633D+00
MO Center= -3.4D-01, 4.9D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.038086 3 O s 155 7.319347 6 C s
97 -6.365031 4 C s 42 5.059024 2 C pz
194 -4.938538 8 C s 159 -4.833062 6 C s
101 3.894317 4 C s 223 3.152986 9 O s
130 -3.132568 5 C s 126 -2.859340 5 C s
Vector 192 Occ=0.000000D+00 E= 1.373377D+00
MO Center= -5.7D-01, 7.7D-01, 7.0D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.286039 2 C s 43 -6.776768 2 C s
285 -5.159065 11 N s 97 -4.018110 4 C s
35 -3.597657 2 C s 102 -2.915750 4 C px
56 -2.678800 2 C dyy 58 -2.616352 2 C dzz
103 2.534264 4 C py 40 2.521437 2 C px
Vector 193 Occ=0.000000D+00 E= 1.380824D+00
MO Center= -6.0D-01, 3.4D-01, 1.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.397546 2 C s 155 7.760733 6 C s
97 -6.381050 4 C s 194 -6.070236 8 C s
68 -4.816812 3 O s 14 -3.629546 1 N s
130 3.372562 5 C s 44 -3.129998 2 C px
127 -2.678004 5 C px 35 -2.655282 2 C s
Vector 194 Occ=0.000000D+00 E= 1.405196D+00
MO Center= 6.4D-01, -9.9D-02, 2.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 9.184520 8 C s 39 4.112548 2 C s
101 -4.077833 4 C s 158 -3.745375 6 C pz
281 -3.694182 11 N s 10 3.592718 1 N s
190 -3.336604 8 C s 159 3.241444 6 C s
43 3.136158 2 C s 252 3.071981 10 O s
Vector 195 Occ=0.000000D+00 E= 1.411490D+00
MO Center= 6.2D-01, -4.0D-01, 5.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 14.096826 8 C s 101 13.639176 4 C s
39 -9.090584 2 C s 159 -9.111983 6 C s
198 7.196030 8 C s 155 -6.449412 6 C s
130 -5.942944 5 C s 43 -5.416010 2 C s
256 -5.195777 10 O s 363 4.636309 18 H s
Vector 196 Occ=0.000000D+00 E= 1.434829D+00
MO Center= -2.1D-01, 2.7D-01, 3.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.950372 5 C s 159 8.280984 6 C s
155 -7.778552 6 C s 97 6.870428 4 C s
101 -5.589477 4 C s 130 5.569267 5 C s
40 -5.076591 2 C px 68 4.774340 3 O s
10 -3.654891 1 N s 100 -3.624768 4 C pz
Vector 197 Occ=0.000000D+00 E= 1.436014D+00
MO Center= -1.1D+00, 7.7D-01, 1.7D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.481668 2 C s 130 -10.334939 5 C s
155 -8.639715 6 C s 281 5.832716 11 N s
68 -5.577636 3 O s 159 -5.429849 6 C s
42 -4.725730 2 C pz 102 4.356250 4 C px
10 4.205654 1 N s 285 4.106363 11 N s
Vector 198 Occ=0.000000D+00 E= 1.449597D+00
MO Center= -1.6D+00, 9.4D-01, 3.5D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 10.457598 4 C s 159 -6.140709 6 C s
43 -4.389825 2 C s 194 -4.089763 8 C s
285 3.867997 11 N s 126 -3.845642 5 C s
313 3.860441 13 H s 39 -3.523150 2 C s
104 -3.486056 4 C pz 97 3.379135 4 C s
Vector 199 Occ=0.000000D+00 E= 1.463539D+00
MO Center= -1.3D-01, -7.1D-03, 4.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.364131 4 C s 43 -8.787643 2 C s
39 -7.138997 2 C s 159 -5.885038 6 C s
98 -4.671322 4 C px 194 -4.505878 8 C s
196 4.365073 8 C py 14 3.412457 1 N s
157 3.277420 6 C py 285 -3.222344 11 N s
Vector 200 Occ=0.000000D+00 E= 1.466904D+00
MO Center= -4.0D-01, 6.9D-01, 8.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 5.433864 11 N s 281 5.310171 11 N s
97 5.055898 4 C s 194 -4.931268 8 C s
383 -3.284492 20 H s 43 3.247430 2 C s
10 2.865768 1 N s 126 -2.767272 5 C s
130 -2.649957 5 C s 197 2.654054 8 C pz
Vector 201 Occ=0.000000D+00 E= 1.481023D+00
MO Center= -2.5D-01, 5.6D-01, 3.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.700261 4 C s 39 -8.576942 2 C s
198 5.772153 8 C s 101 3.914298 4 C s
68 -3.813074 3 O s 223 3.671441 9 O s
130 -3.643813 5 C s 42 -3.565353 2 C pz
159 -3.534915 6 C s 126 3.112465 5 C s
Vector 202 Occ=0.000000D+00 E= 1.498846D+00
MO Center= -7.2D-01, 6.8D-01, 6.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 26.288360 4 C s 43 -17.037521 2 C s
159 -11.971131 6 C s 155 -10.334104 6 C s
39 -7.568646 2 C s 97 5.272340 4 C s
104 -4.959408 4 C pz 281 4.104401 11 N s
323 -3.994048 14 H s 99 -3.710148 4 C py
Vector 203 Occ=0.000000D+00 E= 1.504062D+00
MO Center= -2.3D-01, 5.1D-01, 3.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.798016 4 C s 159 -7.662029 6 C s
130 -6.961573 5 C s 43 -6.879918 2 C s
126 6.167772 5 C s 155 -5.625040 6 C s
198 5.565972 8 C s 122 -4.211716 5 C s
14 3.434231 1 N s 160 3.421026 6 C px
Vector 204 Occ=0.000000D+00 E= 1.511894D+00
MO Center= 1.1D+00, 2.0D-01, 4.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.352806 4 C s 130 6.085931 5 C s
159 5.129920 6 C s 285 -4.764263 11 N s
43 4.159973 2 C s 198 -4.024011 8 C s
223 -3.825158 9 O s 101 -3.748173 4 C s
177 -3.650847 7 H s 160 3.562361 6 C px
Vector 205 Occ=0.000000D+00 E= 1.516369D+00
MO Center= 2.8D-02, 4.2D-01, 5.3D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 12.418732 8 C s 155 11.424717 6 C s
97 9.223205 4 C s 130 -9.168502 5 C s
194 -5.348773 8 C s 133 5.058581 5 C pz
161 4.955582 6 C py 159 -4.694113 6 C s
126 -3.740337 5 C s 353 3.675946 17 H s
Vector 206 Occ=0.000000D+00 E= 1.537657D+00
MO Center= 5.8D-02, 4.6D-01, -2.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.455404 6 C s 101 7.713377 4 C s
97 5.693829 4 C s 43 -4.081439 2 C s
197 3.682399 8 C pz 151 -3.601919 6 C s
39 -3.474022 2 C s 223 -3.301160 9 O s
252 3.122030 10 O s 383 -2.998158 20 H s
Vector 207 Occ=0.000000D+00 E= 1.552185D+00
MO Center= 6.3D-01, 3.1D-01, 5.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 19.075689 4 C s 97 -15.140036 4 C s
155 12.591971 6 C s 159 -8.288466 6 C s
43 -7.533053 2 C s 285 6.337667 11 N s
160 6.251354 6 C px 93 5.676494 4 C s
194 4.693615 8 C s 114 4.225585 4 C dyy
Vector 208 Occ=0.000000D+00 E= 1.560161D+00
MO Center= 2.8D-01, 1.2D-01, 2.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.741415 6 C s 101 -7.013163 4 C s
97 -6.518127 4 C s 130 5.641228 5 C s
39 -5.609036 2 C s 159 5.594145 6 C s
151 -5.239931 6 C s 14 4.314935 1 N s
174 -4.046859 6 C dzz 169 -3.598167 6 C dxx
Vector 209 Occ=0.000000D+00 E= 1.584523D+00
MO Center= 3.8D-01, -2.0D-02, 2.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 20.440974 4 C s 43 -13.060516 2 C s
159 -9.954707 6 C s 126 -9.202313 5 C s
194 7.110789 8 C s 97 5.808804 4 C s
155 -4.827212 6 C s 158 4.391094 6 C pz
198 4.122452 8 C s 223 3.895345 9 O s
Vector 210 Occ=0.000000D+00 E= 1.598421D+00
MO Center= 5.0D-01, 3.0D-01, 3.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.843303 5 C s 130 11.162094 5 C s
281 -10.035274 11 N s 159 7.942362 6 C s
194 -5.569812 8 C s 198 -5.489193 8 C s
285 -5.328636 11 N s 43 -5.066127 2 C s
155 4.997283 6 C s 158 -4.625713 6 C pz
Vector 211 Occ=0.000000D+00 E= 1.602460D+00
MO Center= 5.4D-01, -1.4D-01, -3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.496161 6 C s 281 -4.302895 11 N s
285 -4.011297 11 N s 151 -3.864592 6 C s
130 3.206744 5 C s 39 -3.043837 2 C s
43 -3.008844 2 C s 172 -2.959428 6 C dyy
174 -2.817870 6 C dzz 126 -2.784841 5 C s
Vector 212 Occ=0.000000D+00 E= 1.611852D+00
MO Center= -9.1D-02, 2.0D-01, 4.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 15.536534 4 C s 159 -9.580721 6 C s
97 9.287670 4 C s 43 -7.479588 2 C s
130 -5.756776 5 C s 126 -5.373630 5 C s
285 4.075949 11 N s 198 3.947928 8 C s
127 3.145696 5 C px 10 -2.520083 1 N s
Vector 213 Occ=0.000000D+00 E= 1.622073D+00
MO Center= 1.5D-02, 1.6D-01, 4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.438106 4 C s 155 9.592285 6 C s
159 -5.481716 6 C s 133 -4.279759 5 C pz
39 4.250663 2 C s 126 4.235358 5 C s
97 -4.104685 4 C s 129 -4.020299 5 C pz
342 3.816766 16 H s 145 -3.455624 5 C dzz
Vector 214 Occ=0.000000D+00 E= 1.628303D+00
MO Center= 2.8D-01, -1.3D-01, 5.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 17.420403 4 C s 159 -10.377258 6 C s
43 -9.143936 2 C s 198 6.536209 8 C s
155 5.587878 6 C s 194 -4.792103 8 C s
130 -4.542646 5 C s 39 -3.925445 2 C s
281 -3.763023 11 N s 131 3.141730 5 C px
Vector 215 Occ=0.000000D+00 E= 1.659615D+00
MO Center= -1.9D-01, 4.3D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 13.530570 6 C s 126 -8.698025 5 C s
281 -7.414135 11 N s 101 -6.748767 4 C s
97 -6.646967 4 C s 158 -5.491210 6 C pz
197 5.456815 8 C pz 223 -4.393776 9 O s
156 -3.604604 6 C px 151 -3.436344 6 C s
Vector 216 Occ=0.000000D+00 E= 1.680513D+00
MO Center= 4.6D-01, -1.5D-01, 1.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 10.584765 6 C s 101 -9.547344 4 C s
126 -7.406817 5 C s 194 -6.901881 8 C s
43 6.051752 2 C s 156 -5.863404 6 C px
130 -4.996544 5 C s 198 4.709087 8 C s
151 -4.514196 6 C s 176 3.705907 7 H s
Vector 217 Occ=0.000000D+00 E= 1.689689D+00
MO Center= 5.2D-01, 2.7D-01, -2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 15.561884 6 C s 97 9.812729 4 C s
126 -7.544052 5 C s 159 -5.430500 6 C s
101 5.345324 4 C s 281 -4.581649 11 N s
40 -4.424974 2 C px 151 -4.152712 6 C s
194 -3.944166 8 C s 198 3.928697 8 C s
Vector 218 Occ=0.000000D+00 E= 1.699112D+00
MO Center= 2.5D-01, -4.5D-04, 2.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.325095 4 C s 130 -10.743166 5 C s
159 -9.506663 6 C s 285 9.353108 11 N s
101 8.163033 4 C s 39 -7.752857 2 C s
281 7.758485 11 N s 93 -5.646831 4 C s
158 4.776392 6 C pz 198 4.013786 8 C s
Vector 219 Occ=0.000000D+00 E= 1.719718D+00
MO Center= 2.8D-01, 4.8D-02, 3.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.899843 6 C s 101 -4.740865 4 C s
43 4.266794 2 C s 39 3.576448 2 C s
194 -3.582308 8 C s 126 -3.320982 5 C s
130 -3.090293 5 C s 197 2.476532 8 C pz
223 -2.409867 9 O s 151 -2.356278 6 C s
Vector 220 Occ=0.000000D+00 E= 1.737928D+00
MO Center= 6.6D-01, -5.6D-01, -8.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.452868 5 C s 97 -7.557079 4 C s
194 5.080600 8 C s 122 -4.665997 5 C s
155 -3.932202 6 C s 256 -3.459423 10 O s
140 -3.058413 5 C dxx 213 -2.951238 8 C dzz
223 2.738079 9 O s 128 -2.721959 5 C py
Vector 221 Occ=0.000000D+00 E= 1.763028D+00
MO Center= -3.6D-01, 3.3D-01, 2.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 19.945981 4 C s 155 -18.971637 6 C s
39 -11.447625 2 C s 194 9.043678 8 C s
285 7.605130 11 N s 93 -7.118444 4 C s
151 5.228590 6 C s 156 5.047500 6 C px
111 -4.955999 4 C dxx 116 -4.697600 4 C dzz
Vector 222 Occ=0.000000D+00 E= 1.778938D+00
MO Center= -5.7D-01, 5.3D-01, -1.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.516932 11 N s 39 4.647872 2 C s
97 -4.558538 4 C s 42 3.686073 2 C pz
302 -3.381990 12 H s 13 -3.066352 1 N pz
158 2.837262 6 C pz 68 2.677070 3 O s
197 -2.501993 8 C pz 93 2.070119 4 C s
Vector 223 Occ=0.000000D+00 E= 1.799362D+00
MO Center= 7.4D-01, 7.9D-02, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -15.128701 5 C s 101 13.756073 4 C s
97 12.147204 4 C s 43 -10.521584 2 C s
122 6.568155 5 C s 39 -5.286959 2 C s
155 4.933319 6 C s 143 4.392919 5 C dyy
159 -4.330162 6 C s 160 4.282934 6 C px
Vector 224 Occ=0.000000D+00 E= 1.826551D+00
MO Center= -6.9D-01, -2.1D-02, -7.0D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.597494 5 C s 101 -7.008197 4 C s
281 -6.577671 11 N s 159 6.334764 6 C s
285 -6.128956 11 N s 97 -5.867714 4 C s
130 5.703440 5 C s 10 -3.962419 1 N s
11 -3.636437 1 N px 122 -3.350679 5 C s
Vector 225 Occ=0.000000D+00 E= 1.860496D+00
MO Center= -8.4D-01, 7.6D-01, -2.8D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 16.611961 6 C s 97 -11.091346 4 C s
101 -9.484544 4 C s 281 -6.530588 11 N s
285 -5.633399 11 N s 159 4.816051 6 C s
40 4.749886 2 C px 42 4.140699 2 C pz
151 -3.891105 6 C s 11 3.733382 1 N px
Vector 226 Occ=0.000000D+00 E= 1.869149D+00
MO Center= 2.2D-01, 4.5D-01, -4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 8.607030 4 C s 155 6.970151 6 C s
194 -5.214058 8 C s 39 -4.754451 2 C s
283 2.700267 11 N py 169 -2.534332 6 C dxx
196 -2.537188 8 C py 93 -2.440959 4 C s
372 -2.405400 19 H s 198 2.280174 8 C s
Vector 227 Occ=0.000000D+00 E= 1.882960D+00
MO Center= 4.6D-01, -4.1D-01, 2.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.380268 5 C s 281 -6.318411 11 N s
122 -4.969275 5 C s 194 -4.626131 8 C s
198 -3.657256 8 C s 129 -3.466298 5 C pz
145 -3.397572 5 C dzz 143 -3.203001 5 C dyy
97 -3.002840 4 C s 155 -3.004922 6 C s
Vector 228 Occ=0.000000D+00 E= 1.894203D+00
MO Center= 1.0D-01, 4.1D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 9.072745 6 C s 10 -7.788517 1 N s
126 -7.581869 5 C s 194 -6.518660 8 C s
97 5.444780 4 C s 101 -4.421247 4 C s
382 -4.137442 20 H s 285 3.661453 11 N s
40 -3.360738 2 C px 282 -2.925388 11 N px
Vector 229 Occ=0.000000D+00 E= 1.905958D+00
MO Center= 6.3D-01, -6.9D-01, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.144796 5 C s 130 -5.366005 5 C s
97 -4.668840 4 C s 101 4.665084 4 C s
159 -4.486932 6 C s 223 -3.681125 9 O s
128 -2.910132 5 C py 352 2.766172 17 H s
122 -2.564709 5 C s 143 -2.543312 5 C dyy
Vector 230 Occ=0.000000D+00 E= 1.945186D+00
MO Center= 2.0D-01, 3.5D-01, -2.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 13.873512 5 C s 285 -4.136350 11 N s
130 4.050875 5 C s 159 3.931065 6 C s
122 -3.645407 5 C s 97 -3.621813 4 C s
145 -3.600725 5 C dzz 129 -3.501059 5 C pz
98 -3.209993 4 C px 155 -2.699209 6 C s
Vector 231 Occ=0.000000D+00 E= 1.982312D+00
MO Center= -1.6D+00, 1.0D+00, -2.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 17.892139 1 N s 43 7.188237 2 C s
97 6.478863 4 C s 14 -6.090421 1 N s
126 -5.654631 5 C s 39 -4.334995 2 C s
312 -3.588680 13 H s 40 3.257825 2 C px
101 -2.887472 4 C s 155 2.792610 6 C s
Vector 232 Occ=0.000000D+00 E= 2.009652D+00
MO Center= 8.8D-01, -1.4D-01, -6.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.010418 5 C s 155 -5.270013 6 C s
130 4.728385 5 C s 198 -4.637099 8 C s
10 -4.209331 1 N s 159 3.967674 6 C s
158 -3.484147 6 C pz 122 -3.366933 5 C s
284 -3.153533 11 N pz 143 -3.033826 5 C dyy
Vector 233 Occ=0.000000D+00 E= 2.061033D+00
MO Center= 6.0D-01, -1.3D+00, -7.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.349173 1 N s 130 6.044057 5 C s
159 4.555835 6 C s 285 -4.446635 11 N s
155 -3.409017 6 C s 281 2.844964 11 N s
198 -2.607516 8 C s 194 2.456580 8 C s
101 -2.020218 4 C s 39 -2.003030 2 C s
Vector 234 Occ=0.000000D+00 E= 2.103780D+00
MO Center= -1.4D+00, 1.1D+00, -5.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.948328 1 N s 101 -4.446107 4 C s
281 -4.300131 11 N s 14 -4.147912 1 N s
126 -4.130745 5 C s 55 3.788261 2 C dxz
97 3.191684 4 C s 159 3.125573 6 C s
312 3.080939 13 H s 68 2.862036 3 O s
Vector 235 Occ=0.000000D+00 E= 2.137280D+00
MO Center= -6.8D-01, 1.0D+00, -5.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.600634 5 C s 97 -5.167719 4 C s
159 4.895026 6 C s 126 4.599042 5 C s
198 -4.269429 8 C s 158 -3.521802 6 C pz
285 -3.077762 11 N s 162 -2.645415 6 C pz
101 -2.310555 4 C s 332 -2.314859 15 H s
Vector 236 Occ=0.000000D+00 E= 2.191518D+00
MO Center= 2.1D-01, -2.5D-01, -2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.400356 4 C s 126 -3.631274 5 C s
68 2.902998 3 O s 97 2.493391 4 C s
285 1.965916 11 N s 14 -1.864067 1 N s
159 -1.868801 6 C s 210 -1.808858 8 C dxz
40 -1.793885 2 C px 382 1.540109 20 H s
Vector 237 Occ=0.000000D+00 E= 2.262309D+00
MO Center= 7.8D-01, -3.3D-01, -9.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.565430 4 C s 281 -8.386258 11 N s
285 7.436226 11 N s 159 -6.227649 6 C s
130 -5.168405 5 C s 252 -3.964100 10 O s
295 3.960947 11 N dxx 362 3.947640 18 H s
372 -3.753471 19 H s 277 3.602870 11 N s
Vector 238 Occ=0.000000D+00 E= 2.275989D+00
MO Center= -1.4D+00, 6.8D-01, -1.7D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.724995 4 C s 302 4.769424 12 H s
24 -3.630185 1 N dxx 10 3.558897 1 N s
29 -3.552816 1 N dzz 6 -3.282154 1 N s
14 -3.182306 1 N s 155 -3.141106 6 C s
97 -2.648217 4 C s 281 2.618876 11 N s
Vector 239 Occ=0.000000D+00 E= 2.295186D+00
MO Center= 2.6D-01, -4.5D-01, -2.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.861072 10 O s 126 -4.869243 5 C s
155 3.916141 6 C s 68 3.333657 3 O s
194 -3.048803 8 C s 362 -2.800888 18 H s
97 2.733851 4 C s 302 -2.470981 12 H s
171 -2.134450 6 C dxz 382 2.118768 20 H s
Vector 240 Occ=0.000000D+00 E= 2.303985D+00
MO Center= 5.8D-01, -8.7D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 8.936499 10 O s 155 4.393210 6 C s
212 -4.118601 8 C dyz 198 3.992118 8 C s
197 3.614273 8 C pz 43 -3.576491 2 C s
173 -2.969792 6 C dyz 281 -2.590683 11 N s
382 -2.591082 20 H s 227 -2.555116 9 O s
Vector 241 Occ=0.000000D+00 E= 2.353237D+00
MO Center= 9.1D-01, -1.5D+00, -2.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 6.611457 10 O s 130 -3.543134 5 C s
173 2.813595 6 C dyz 212 2.799670 8 C dyz
197 2.650439 8 C pz 213 -2.569896 8 C dzz
254 2.457461 10 O py 155 -2.401014 6 C s
285 2.402918 11 N s 190 -2.185463 8 C s
Vector 242 Occ=0.000000D+00 E= 2.424908D+00
MO Center= 9.0D-01, -1.3D+00, -9.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -6.035501 6 C s 130 5.895233 5 C s
159 5.723952 6 C s 362 5.213595 18 H s
101 -5.077080 4 C s 252 -4.858676 10 O s
281 4.470789 11 N s 198 -4.194213 8 C s
285 -4.094145 11 N s 254 -2.846695 10 O py
Vector 243 Occ=0.000000D+00 E= 2.517175D+00
MO Center= -1.1D+00, 1.1D+00, -4.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.523655 4 C s 68 3.818092 3 O s
312 -3.820449 13 H s 57 2.624118 2 C dyz
126 2.534361 5 C s 155 -2.370528 6 C s
69 -2.334155 3 O px 58 -2.259993 2 C dzz
223 -2.065336 9 O s 43 -2.016042 2 C s
Vector 244 Occ=0.000000D+00 E= 2.562277D+00
MO Center= 4.8D-01, -1.5D+00, 8.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 10.708092 9 O s 155 -6.142387 6 C s
197 -5.989206 8 C pz 226 -4.453862 9 O pz
227 3.674409 9 O s 190 -3.161188 8 C s
196 3.142365 8 C py 256 -2.996603 10 O s
101 2.918600 4 C s 285 -2.817758 11 N s
Vector 245 Occ=0.000000D+00 E= 2.587799D+00
MO Center= -7.2D-01, 1.2D+00, -7.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.205459 3 O s 42 6.236376 2 C pz
101 -5.220615 4 C s 97 -4.574155 4 C s
72 4.403695 3 O s 71 4.206172 3 O pz
223 4.077527 9 O s 43 3.503950 2 C s
41 -3.389722 2 C py 55 3.343329 2 C dxz
Vector 246 Occ=0.000000D+00 E= 2.626417D+00
MO Center= 9.1D-01, -1.8D+00, 2.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 3.018557 8 C dzz 130 2.919958 5 C s
285 -2.820279 11 N s 155 2.329690 6 C s
198 -1.978524 8 C s 362 -1.896149 18 H s
211 -1.879387 8 C dyy 225 -1.873950 9 O py
159 1.563106 6 C s 197 1.524498 8 C pz
Vector 247 Occ=0.000000D+00 E= 2.757722D+00
MO Center= -1.4D-01, 4.4D-01, -7.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 12.595288 4 C s 43 -11.432434 2 C s
159 -4.839677 6 C s 14 4.725025 1 N s
10 -4.351901 1 N s 126 -2.817756 5 C s
281 2.635662 11 N s 104 -2.472553 4 C pz
46 -2.433145 2 C pz 198 -2.345186 8 C s
Vector 248 Occ=0.000000D+00 E= 2.770153D+00
MO Center= -1.1D+00, 8.8D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -5.739952 1 N s 10 5.417423 1 N s
43 5.298525 2 C s 101 5.151648 4 C s
159 -4.329779 6 C s 198 -4.193970 8 C s
285 3.739088 11 N s 102 3.463706 4 C px
130 -2.968335 5 C s 131 2.797563 5 C px
Vector 249 Occ=0.000000D+00 E= 2.831290D+00
MO Center= 5.7D-01, -5.0D-01, -4.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -4.298360 11 N s 281 4.103717 11 N s
130 3.819653 5 C s 126 -3.633281 5 C s
43 -3.099586 2 C s 159 2.993593 6 C s
97 2.604013 4 C s 256 -1.990735 10 O s
101 -1.977897 4 C s 198 1.871730 8 C s
Vector 250 Occ=0.000000D+00 E= 2.848470D+00
MO Center= -6.9D-01, 6.0D-01, -3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.703636 6 C s 281 -6.324942 11 N s
97 -4.304455 4 C s 126 -3.276269 5 C s
130 -2.919268 5 C s 100 2.768501 4 C pz
39 2.752196 2 C s 332 -2.640274 15 H s
159 -2.316655 6 C s 156 -2.030388 6 C px
Vector 251 Occ=0.000000D+00 E= 2.874632D+00
MO Center= 8.3D-01, 2.9D-02, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.952118 5 C s 285 6.034161 11 N s
155 -5.306226 6 C s 97 -5.063371 4 C s
101 4.614579 4 C s 130 -4.035383 5 C s
39 2.494020 2 C s 43 -2.353497 2 C s
159 -2.169528 6 C s 281 -2.119839 11 N s
Vector 252 Occ=0.000000D+00 E= 2.891746D+00
MO Center= 3.8D-01, -6.3D-01, 2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 4.485330 6 C s 126 -3.574393 5 C s
130 3.218038 5 C s 129 2.171526 5 C pz
198 -2.149002 8 C s 10 2.028959 1 N s
159 1.844408 6 C s 43 -1.689772 2 C s
342 -1.575910 16 H s 104 -1.563977 4 C pz
Vector 253 Occ=0.000000D+00 E= 2.952696D+00
MO Center= -6.1D-01, 3.5D-01, 5.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.053054 4 C s 97 -5.327180 4 C s
159 -3.781202 6 C s 322 3.305393 14 H s
155 3.238709 6 C s 43 -3.078832 2 C s
332 2.814574 15 H s 285 2.392440 11 N s
14 1.972244 1 N s 160 1.921766 6 C px
Vector 254 Occ=0.000000D+00 E= 2.971180D+00
MO Center= 6.1D-01, 2.9D-01, 4.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.845663 11 N s 126 5.031719 5 C s
155 -4.283114 6 C s 97 -3.461508 4 C s
342 -3.170016 16 H s 128 -2.463178 5 C py
10 2.381837 1 N s 194 2.387671 8 C s
101 -2.078523 4 C s 40 2.010223 2 C px
Vector 255 Occ=0.000000D+00 E= 2.984857D+00
MO Center= 1.5D-01, 4.6D-02, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.407905 6 C s 43 -4.882187 2 C s
126 -4.775623 5 C s 101 3.683208 4 C s
252 3.697996 10 O s 198 3.426367 8 C s
281 -2.947346 11 N s 256 -2.774275 10 O s
97 2.130283 4 C s 223 2.117179 9 O s
Vector 256 Occ=0.000000D+00 E= 2.991408D+00
MO Center= 5.6D-01, 6.3D-02, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.097537 8 C s 252 3.340806 10 O s
155 -2.513221 6 C s 352 2.367127 17 H s
223 2.335644 9 O s 256 -2.178711 10 O s
97 1.793623 4 C s 151 1.774476 6 C s
132 1.764963 5 C py 285 1.554082 11 N s
Vector 257 Occ=0.000000D+00 E= 3.011055D+00
MO Center= 2.4D-02, 4.7D-01, 6.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.687023 4 C s 159 -4.238873 6 C s
130 -4.213679 5 C s 68 -2.684954 3 O s
126 2.680228 5 C s 176 -2.370700 7 H s
198 2.137156 8 C s 10 2.107369 1 N s
155 -2.109533 6 C s 102 2.012303 4 C px
Vector 258 Occ=0.000000D+00 E= 3.085646D+00
MO Center= 2.8D-02, 2.7D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.791617 5 C s 285 -3.542590 11 N s
194 -3.263534 8 C s 223 2.813140 9 O s
382 -2.683030 20 H s 72 -2.652105 3 O s
322 2.537994 14 H s 130 2.342274 5 C s
159 2.303506 6 C s 101 -2.244711 4 C s
Vector 259 Occ=0.000000D+00 E= 3.088405D+00
MO Center= -1.7D-01, 3.8D-01, 4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.275852 4 C s 97 10.346583 4 C s
43 -5.994422 2 C s 159 -5.721503 6 C s
39 -4.778521 2 C s 176 -3.691675 7 H s
126 -3.316769 5 C s 156 3.225885 6 C px
68 3.128023 3 O s 100 -3.036814 4 C pz
Vector 260 Occ=0.000000D+00 E= 3.125209D+00
MO Center= -4.3D-01, 5.7D-01, 2.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.946912 11 N s 101 3.081575 4 C s
13 -2.880516 1 N pz 72 2.747494 3 O s
302 -2.712989 12 H s 312 2.702811 13 H s
43 -2.361256 2 C s 155 2.342255 6 C s
42 2.322481 2 C pz 176 -2.161359 7 H s
Vector 261 Occ=0.000000D+00 E= 3.185648D+00
MO Center= 7.5D-01, -1.6D+00, 6.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 8.626789 9 O s 252 -5.417828 10 O s
227 -3.013725 9 O s 281 -2.929170 11 N s
197 -2.620039 8 C pz 242 -2.457010 9 O dzz
237 -2.353758 9 O dxx 97 -2.309667 4 C s
101 2.310931 4 C s 240 -2.244173 9 O dyy
Vector 262 Occ=0.000000D+00 E= 3.212094D+00
MO Center= -4.3D-01, 8.3D-01, -4.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.799447 3 O s 281 -4.927762 11 N s
223 -2.756184 9 O s 42 2.407309 2 C pz
72 -2.373843 3 O s 13 -2.279102 1 N pz
285 2.249064 11 N s 85 -2.200278 3 O dyy
87 -2.178711 3 O dzz 82 -1.998803 3 O dxx
Vector 263 Occ=0.000000D+00 E= 3.224861D+00
MO Center= -2.8D-01, -3.3D-01, 1.7D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.890196 4 C s 198 6.041542 8 C s
252 5.427524 10 O s 256 -3.687868 10 O s
126 -3.533278 5 C s 227 -2.216980 9 O s
312 -2.125587 13 H s 285 -2.104676 11 N s
223 1.805421 9 O s 281 1.745890 11 N s
Vector 264 Occ=0.000000D+00 E= 3.245582D+00
MO Center= -1.9D-01, 3.9D-01, -1.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.526249 3 O s 281 5.071404 11 N s
126 -3.977543 5 C s 97 3.957396 4 C s
43 3.012939 2 C s 252 -2.774033 10 O s
72 -2.539938 3 O s 130 -2.102748 5 C s
100 -1.877791 4 C pz 194 -1.821715 8 C s
Vector 265 Occ=0.000000D+00 E= 3.255552D+00
MO Center= -3.9D-02, -6.2D-02, 2.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 4.893742 8 C s 101 -3.606809 4 C s
223 3.160955 9 O s 43 2.685973 2 C s
176 2.505898 7 H s 252 2.503104 10 O s
97 -2.056169 4 C s 130 -2.038734 5 C s
155 1.915095 6 C s 227 -1.835032 9 O s
Vector 266 Occ=0.000000D+00 E= 3.299796D+00
MO Center= -6.6D-01, 6.6D-01, 4.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.271212 3 O s 126 -3.133047 5 C s
43 3.072869 2 C s 332 -2.702405 15 H s
281 2.606350 11 N s 130 -2.501234 5 C s
252 -2.175983 10 O s 285 2.000366 11 N s
129 1.891511 5 C pz 159 -1.869662 6 C s
Vector 267 Occ=0.000000D+00 E= 3.362147D+00
MO Center= 3.1D-01, 2.2D-01, 4.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 6.224742 11 N s 97 5.231756 4 C s
155 -3.857350 6 C s 198 3.778272 8 C s
223 2.706233 9 O s 285 -2.159923 11 N s
101 -2.039427 4 C s 161 1.936562 6 C py
284 1.788427 11 N pz 126 -1.731826 5 C s
Vector 268 Occ=0.000000D+00 E= 3.368761D+00
MO Center= 7.2D-01, -3.0D-01, 5.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 4.696632 9 O s 285 -4.624336 11 N s
198 3.815816 8 C s 342 3.174733 16 H s
155 -2.722318 6 C s 256 -2.574660 10 O s
281 2.516088 11 N s 162 -2.341015 6 C pz
160 -2.109798 6 C px 129 -2.031656 5 C pz
Vector 269 Occ=0.000000D+00 E= 3.372820D+00
MO Center= 3.1D-01, -6.7D-03, 3.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.880505 5 C s 97 -4.272858 4 C s
194 -2.697126 8 C s 155 -2.497483 6 C s
130 2.314316 5 C s 352 1.951863 17 H s
128 -1.848084 5 C py 285 -1.832591 11 N s
98 -1.509382 4 C px 223 1.451491 9 O s
Vector 270 Occ=0.000000D+00 E= 3.403477D+00
MO Center= -1.0D-01, 1.1D-01, 4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 9.671514 4 C s 126 -7.657938 5 C s
159 -5.959637 6 C s 97 5.133595 4 C s
43 -3.424117 2 C s 130 -2.669042 5 C s
198 2.079519 8 C s 252 1.956088 10 O s
122 1.879005 5 C s 332 1.802491 15 H s
Vector 271 Occ=0.000000D+00 E= 3.426493D+00
MO Center= 3.2D-01, -6.4D-01, 3.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.583988 6 C s 101 -3.024766 4 C s
39 2.684094 2 C s 159 2.692393 6 C s
130 2.559529 5 C s 285 -2.445535 11 N s
97 -2.344355 4 C s 332 -2.231457 15 H s
126 -2.113554 5 C s 100 2.026091 4 C pz
Vector 272 Occ=0.000000D+00 E= 3.444128D+00
MO Center= -3.3D-01, 3.9D-01, 2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 2.777578 8 C s 68 2.382181 3 O s
97 -2.368057 4 C s 157 2.279810 6 C py
322 -2.121448 14 H s 99 -2.061293 4 C py
342 -1.979424 16 H s 285 -1.843420 11 N s
196 1.719673 8 C py 122 1.626962 5 C s
Vector 273 Occ=0.000000D+00 E= 3.455345D+00
MO Center= -2.8D-01, 5.6D-01, 3.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.072490 5 C s 101 -4.786290 4 C s
97 -4.214046 4 C s 159 2.820945 6 C s
43 2.376882 2 C s 39 2.165834 2 C s
129 -2.112834 5 C pz 128 1.845762 5 C py
194 -1.806821 8 C s 122 -1.622238 5 C s
Vector 274 Occ=0.000000D+00 E= 3.495752D+00
MO Center= -5.5D-01, 8.6D-01, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.883777 3 O s 10 -3.470641 1 N s
281 2.715821 11 N s 101 2.391618 4 C s
36 -2.067004 2 C px 194 1.747052 8 C s
127 -1.704077 5 C px 39 -1.589029 2 C s
97 -1.588025 4 C s 312 1.543466 13 H s
Vector 275 Occ=0.000000D+00 E= 3.497127D+00
MO Center= 6.3D-02, -9.2D-02, 2.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.187645 6 C s 194 -3.911755 8 C s
281 -3.056341 11 N s 252 -3.001436 10 O s
198 -2.413301 8 C s 212 2.215828 8 C dyz
196 -2.098261 8 C py 97 -1.991362 4 C s
156 -1.768676 6 C px 40 -1.619549 2 C px
Vector 276 Occ=0.000000D+00 E= 3.512036D+00
MO Center= 4.2D-01, 1.3D-01, 3.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.753875 2 C s 155 3.387603 6 C s
98 -2.831759 4 C px 281 -2.507046 11 N s
127 -2.379333 5 C px 99 2.013427 4 C py
156 -1.850498 6 C px 42 -1.814116 2 C pz
68 -1.823067 3 O s 176 1.793011 7 H s
Vector 277 Occ=0.000000D+00 E= 3.527263D+00
MO Center= -8.3D-02, 4.7D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.197217 2 C s 281 -2.410022 11 N s
10 -2.097055 1 N s 68 1.946567 3 O s
252 -1.945670 10 O s 55 1.891020 2 C dxz
130 -1.809152 5 C s 285 1.807068 11 N s
97 -1.585139 4 C s 100 1.398336 4 C pz
Vector 278 Occ=0.000000D+00 E= 3.555793D+00
MO Center= 1.7D-01, 3.5D-01, 6.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.344386 4 C s 157 -3.015327 6 C py
198 2.896042 8 C s 127 2.665264 5 C px
39 -1.963938 2 C s 129 -1.874571 5 C pz
101 -1.771657 4 C s 196 -1.608880 8 C py
332 -1.516701 15 H s 176 1.487632 7 H s
Vector 279 Occ=0.000000D+00 E= 3.574119D+00
MO Center= 5.1D-03, 3.7D-01, 2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.404793 6 C s 101 6.849403 4 C s
39 -5.392485 2 C s 159 -5.380521 6 C s
281 -5.349307 11 N s 126 -5.311388 5 C s
285 4.396980 11 N s 194 -3.900375 8 C s
68 3.684344 3 O s 97 3.456538 4 C s
Vector 280 Occ=0.000000D+00 E= 3.597386D+00
MO Center= 1.6D-01, 2.6D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 -7.895515 6 C s 97 7.697874 4 C s
39 -5.652349 2 C s 101 5.592839 4 C s
252 -4.179106 10 O s 194 3.604547 8 C s
159 -3.377114 6 C s 281 2.397491 11 N s
196 2.328981 8 C py 212 2.197941 8 C dyz
Vector 281 Occ=0.000000D+00 E= 3.627602D+00
MO Center= -3.5D-01, 3.6D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.388749 5 C s 223 -4.189416 9 O s
252 4.163757 10 O s 101 3.052409 4 C s
10 2.837955 1 N s 197 2.784596 8 C pz
332 2.670444 15 H s 68 -2.650186 3 O s
93 -2.362046 4 C s 155 2.268920 6 C s
Vector 282 Occ=0.000000D+00 E= 3.638390D+00
MO Center= 4.1D-01, -5.6D-01, 3.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.364739 4 C s 194 -5.960566 8 C s
198 5.391306 8 C s 130 -4.648426 5 C s
126 -4.618219 5 C s 159 -3.931457 6 C s
101 3.748730 4 C s 223 2.613454 9 O s
155 2.460937 6 C s 285 2.244913 11 N s
Vector 283 Occ=0.000000D+00 E= 3.653252D+00
MO Center= 2.6D-01, 4.5D-01, 6.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 4.542449 11 N s 126 -4.033432 5 C s
130 -3.072019 5 C s 342 -3.019562 16 H s
158 2.846954 6 C pz 43 2.757100 2 C s
197 -2.412512 8 C pz 101 -2.369923 4 C s
194 -2.369206 8 C s 223 2.228558 9 O s
Vector 284 Occ=0.000000D+00 E= 3.660934D+00
MO Center= -1.4D+00, 7.4D-01, 3.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.186732 4 C s 130 -3.114703 5 C s
285 3.004700 11 N s 159 -2.946503 6 C s
322 -1.887815 14 H s 160 1.766769 6 C px
112 1.516251 4 C dxy 95 -1.461445 4 C py
194 -1.415251 8 C s 98 1.341728 4 C px
Vector 285 Occ=0.000000D+00 E= 3.679066D+00
MO Center= -8.2D-02, 3.8D-01, 3.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.151744 4 C s 97 7.059716 4 C s
159 -4.222614 6 C s 39 -3.734065 2 C s
100 -2.745867 4 C pz 322 -2.328871 14 H s
285 2.314144 11 N s 130 -2.131760 5 C s
43 -2.012379 2 C s 42 -1.946834 2 C pz
Vector 286 Occ=0.000000D+00 E= 3.685263D+00
MO Center= 2.1D-01, 4.7D-01, 6.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
352 -4.078772 17 H s 128 3.841746 5 C py
101 2.414148 4 C s 342 2.378658 16 H s
157 -2.266701 6 C py 97 2.252988 4 C s
198 -2.169402 8 C s 285 2.172273 11 N s
129 -2.097475 5 C pz 99 -2.058863 4 C py
Vector 287 Occ=0.000000D+00 E= 3.714142D+00
MO Center= -2.4D-03, 2.3D-01, 7.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 5.080424 9 O s 252 -4.615087 10 O s
197 -3.556385 8 C pz 127 -2.459085 5 C px
158 2.455542 6 C pz 212 2.234442 8 C dyz
193 -1.777645 8 C pz 159 -1.742142 6 C s
128 1.672902 5 C py 101 1.653362 4 C s
Vector 288 Occ=0.000000D+00 E= 3.728015D+00
MO Center= -1.6D-01, 3.5D-01, 2.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.895607 6 C s 281 -2.534276 11 N s
223 2.059095 9 O s 171 -1.971976 6 C dxz
252 -1.887021 10 O s 39 1.819566 2 C s
194 -1.774663 8 C s 10 -1.710056 1 N s
198 -1.651295 8 C s 126 -1.641633 5 C s
Vector 289 Occ=0.000000D+00 E= 3.745967D+00
MO Center= 4.0D-01, -1.3D-01, 3.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 7.222712 4 C s 43 -5.649031 2 C s
126 3.772015 5 C s 98 -3.689215 4 C px
155 2.567600 6 C s 130 2.265101 5 C s
173 -2.205566 6 C dyz 68 -2.078167 3 O s
194 -2.024109 8 C s 122 1.988667 5 C s
Vector 290 Occ=0.000000D+00 E= 3.774131D+00
MO Center= -1.2D+00, 7.4D-01, 2.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.722038 4 C s 43 -3.906549 2 C s
159 -2.672384 6 C s 93 1.495538 4 C s
322 -1.155052 14 H s 104 -1.146618 4 C pz
342 -1.135501 16 H s 173 1.075751 6 C dyz
352 -0.990040 17 H s 39 -0.975146 2 C s
Vector 291 Occ=0.000000D+00 E= 3.790584D+00
MO Center= 9.0D-03, 1.2D-02, 9.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.262298 6 C s 198 -2.835081 8 C s
194 -2.286024 8 C s 68 2.264785 3 O s
130 2.046762 5 C s 126 1.622179 5 C s
342 1.350312 16 H s 256 1.326409 10 O s
42 1.226819 2 C pz 145 -1.186481 5 C dzz
Vector 292 Occ=0.000000D+00 E= 3.806454D+00
MO Center= 2.6D-01, 4.5D-01, -6.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.213630 4 C s 43 -4.584955 2 C s
159 -3.541634 6 C s 97 3.286929 4 C s
39 -3.141832 2 C s 281 -2.491831 11 N s
42 -1.754652 2 C pz 158 -1.562857 6 C pz
160 1.528583 6 C px 68 -1.509130 3 O s
Vector 293 Occ=0.000000D+00 E= 3.824422D+00
MO Center= 1.5D-01, 1.5D-01, 1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.498171 4 C s 155 -4.735259 6 C s
281 3.802183 11 N s 43 -3.680135 2 C s
112 -2.160639 4 C dxy 126 -2.163475 5 C s
97 2.134980 4 C s 169 1.851581 6 C dxx
151 1.807424 6 C s 159 -1.756791 6 C s
Vector 294 Occ=0.000000D+00 E= 3.826615D+00
MO Center= -8.1D-02, 5.0D-01, 1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
176 2.030514 7 H s 43 1.978310 2 C s
101 -1.949478 4 C s 39 -1.838429 2 C s
155 1.745517 6 C s 126 1.665521 5 C s
115 -1.603100 4 C dyz 156 -1.578025 6 C px
252 -1.565618 10 O s 171 -1.553156 6 C dxz
Vector 295 Occ=0.000000D+00 E= 3.844863D+00
MO Center= -3.8D-01, 7.2D-01, 1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.776676 6 C s 101 2.494975 4 C s
39 -2.249598 2 C s 142 2.208661 5 C dxz
113 2.063925 4 C dxz 194 -1.621630 8 C s
97 1.594873 4 C s 126 1.526041 5 C s
198 1.372704 8 C s 332 1.320470 15 H s
Vector 296 Occ=0.000000D+00 E= 3.857029D+00
MO Center= 6.1D-01, 9.6D-02, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.718948 4 C s 43 -7.677469 2 C s
159 -4.553638 6 C s 97 -2.166718 4 C s
104 -2.095934 4 C pz 223 -2.068654 9 O s
46 -1.758634 2 C pz 98 -1.731662 4 C px
103 1.698242 4 C py 141 -1.686735 5 C dxy
Vector 297 Occ=0.000000D+00 E= 3.876630D+00
MO Center= 1.9D-01, 1.6D-02, -7.0D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.887204 4 C s 198 4.670595 8 C s
159 -4.485828 6 C s 130 -4.286710 5 C s
43 -2.173130 2 C s 285 1.899560 11 N s
97 -1.450292 4 C s 323 -1.357789 14 H s
99 -1.163443 4 C py 39 1.151230 2 C s
Vector 298 Occ=0.000000D+00 E= 3.888119D+00
MO Center= 3.4D-01, -2.3D-01, 3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.556320 4 C s 43 -3.082087 2 C s
159 -2.701710 6 C s 176 -2.635063 7 H s
155 -2.043186 6 C s 39 1.943653 2 C s
97 -1.923486 4 C s 141 1.885695 5 C dxy
112 1.851451 4 C dxy 151 1.612779 6 C s
Vector 299 Occ=0.000000D+00 E= 3.912215D+00
MO Center= -3.0D+00, 1.4D+00, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
313 2.793468 13 H s 126 -2.423830 5 C s
303 -2.401528 12 H s 101 2.315114 4 C s
17 -2.018459 1 N pz 13 -1.900519 1 N pz
159 -1.910002 6 C s 68 1.413132 3 O s
42 1.351584 2 C pz 43 -1.267588 2 C s
Vector 300 Occ=0.000000D+00 E= 3.931103D+00
MO Center= 1.0D+00, -2.6D-02, -4.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -4.669610 11 N s 130 4.312553 5 C s
281 -3.700357 11 N s 97 -2.753363 4 C s
43 -2.669171 2 C s 155 2.419248 6 C s
126 2.351389 5 C s 159 2.245170 6 C s
194 -2.016989 8 C s 373 1.979640 19 H s
Vector 301 Occ=0.000000D+00 E= 3.941353D+00
MO Center= -2.2D-01, 5.7D-01, 6.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.412764 4 C s 352 3.583749 17 H s
159 -3.446900 6 C s 130 -2.677079 5 C s
194 2.312794 8 C s 285 2.305044 11 N s
143 -2.210139 5 C dyy 128 -2.190954 5 C py
342 -2.196056 16 H s 155 -1.914161 6 C s
Vector 302 Occ=0.000000D+00 E= 3.957743D+00
MO Center= 7.4D-01, 9.6D-02, -4.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 11.751160 4 C s 159 -7.405637 6 C s
285 6.018090 11 N s 130 -5.763569 5 C s
155 -5.782720 6 C s 281 3.298264 11 N s
194 3.223057 8 C s 102 2.787284 4 C px
160 2.735347 6 C px 252 -2.529554 10 O s
Vector 303 Occ=0.000000D+00 E= 3.985408D+00
MO Center= 8.3D-01, 3.4D-01, -7.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.701420 4 C s 159 -3.753349 6 C s
130 -2.973288 5 C s 155 -2.584313 6 C s
97 2.568810 4 C s 198 2.155190 8 C s
372 -1.754911 19 H s 43 -1.619404 2 C s
39 -1.410591 2 C s 282 1.307194 11 N px
Vector 304 Occ=0.000000D+00 E= 4.012223D+00
MO Center= 2.0D-01, 2.7D-01, -3.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.113311 2 C s 101 -2.466988 4 C s
281 2.476671 11 N s 194 -2.083173 8 C s
10 1.542469 1 N s 382 -1.504534 20 H s
126 -1.494670 5 C s 285 1.371994 11 N s
198 -1.339996 8 C s 68 1.308806 3 O s
Vector 305 Occ=0.000000D+00 E= 4.021649D+00
MO Center= -5.4D-02, 4.8D-01, 6.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.138607 4 C s 281 2.356722 11 N s
159 -2.328143 6 C s 332 -1.769135 15 H s
198 1.557720 8 C s 130 -1.541507 5 C s
39 1.523753 2 C s 100 1.336060 4 C pz
252 -1.303199 10 O s 99 -1.228348 4 C py
Vector 306 Occ=0.000000D+00 E= 4.042009D+00
MO Center= -1.8D+00, 1.1D+00, -1.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.662873 1 N s 39 -3.478158 2 C s
43 2.784116 2 C s 281 -2.183214 11 N s
126 1.935182 5 C s 155 1.928847 6 C s
11 1.873591 1 N px 158 -1.628434 6 C pz
312 -1.406674 13 H s 36 1.385179 2 C px
Vector 307 Occ=0.000000D+00 E= 4.060877D+00
MO Center= -3.7D-01, 5.7D-01, 1.0D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.177303 6 C s 281 -4.156794 11 N s
43 -3.631635 2 C s 97 -3.459945 4 C s
130 2.690116 5 C s 158 -2.605225 6 C pz
10 -2.506887 1 N s 129 2.320372 5 C pz
156 -2.077366 6 C px 223 -2.074949 9 O s
Vector 308 Occ=0.000000D+00 E= 4.072762D+00
MO Center= 3.0D-01, 7.6D-01, 5.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.505432 4 C s 42 -1.904023 2 C pz
128 -1.775107 5 C py 132 -1.482701 5 C py
133 1.440534 5 C pz 342 -1.440001 16 H s
353 1.435838 17 H s 10 1.412417 1 N s
39 -1.352602 2 C s 99 1.332634 4 C py
Vector 309 Occ=0.000000D+00 E= 4.093838D+00
MO Center= 9.6D-04, 5.3D-01, 1.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.697953 9 O s 194 -3.543021 8 C s
130 3.252350 5 C s 101 -2.636873 4 C s
197 -2.522818 8 C pz 159 2.479443 6 C s
155 1.929559 6 C s 352 -1.919346 17 H s
285 -1.813002 11 N s 198 -1.790798 8 C s
Vector 310 Occ=0.000000D+00 E= 4.108387D+00
MO Center= -2.0D+00, 1.0D+00, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.061701 5 C s 155 -2.917587 6 C s
43 -2.505844 2 C s 194 1.594566 8 C s
14 1.435356 1 N s 159 1.411837 6 C s
97 -1.377709 4 C s 130 1.317670 5 C s
223 -1.323105 9 O s 55 -1.260424 2 C dxz
Vector 311 Occ=0.000000D+00 E= 4.117252D+00
MO Center= 2.7D-03, 6.8D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.243609 4 C s 97 3.454640 4 C s
126 -3.415299 5 C s 159 -2.615394 6 C s
285 2.563954 11 N s 39 -2.489688 2 C s
43 -1.721826 2 C s 130 -1.549743 5 C s
98 1.527804 4 C px 157 -1.275559 6 C py
Vector 312 Occ=0.000000D+00 E= 4.149888D+00
MO Center= -4.4D-01, 3.7D-01, 4.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.756489 5 C s 43 2.753196 2 C s
155 -1.998983 6 C s 129 -1.859166 5 C pz
342 1.840935 16 H s 55 1.771227 2 C dxz
130 -1.772446 5 C s 93 -1.543575 4 C s
101 -1.532471 4 C s 157 -1.521512 6 C py
Vector 313 Occ=0.000000D+00 E= 4.171174D+00
MO Center= 1.5D+00, 3.3D-02, -6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 2.186255 6 C px 158 -2.085833 6 C pz
285 2.078030 11 N s 281 -2.064043 11 N s
155 -1.933610 6 C s 130 -1.875780 5 C s
157 1.432655 6 C py 128 -1.418268 5 C py
159 -1.338503 6 C s 282 -1.240382 11 N px
Vector 314 Occ=0.000000D+00 E= 4.183329D+00
MO Center= 5.9D-01, 1.0D-01, 1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.135543 4 C s 285 1.673897 11 N s
127 1.589983 5 C px 159 -1.572493 6 C s
383 -1.436633 20 H s 194 -1.414652 8 C s
55 -1.380012 2 C dxz 155 1.355528 6 C s
197 1.274779 8 C pz 98 1.119436 4 C px
Vector 315 Occ=0.000000D+00 E= 4.199251D+00
MO Center= 5.1D-01, -2.8D-01, 3.5D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.217076 5 C s 198 -1.849587 8 C s
101 1.743304 4 C s 285 -1.592489 11 N s
363 1.594840 18 H s 161 -1.366426 6 C py
43 -1.318918 2 C s 156 1.148494 6 C px
353 -1.079321 17 H s 55 1.041292 2 C dxz
Vector 316 Occ=0.000000D+00 E= 4.234889D+00
MO Center= 4.3D-01, 3.4D-01, -4.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.889624 4 C s 43 -2.512462 2 C s
285 2.289859 11 N s 159 -2.216801 6 C s
156 -1.627562 6 C px 176 1.635271 7 H s
126 -1.618032 5 C s 68 1.565201 3 O s
383 -1.482734 20 H s 158 -1.366961 6 C pz
Vector 317 Occ=0.000000D+00 E= 4.252180D+00
MO Center= 7.3D-01, 1.3D-01, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 4.344867 6 C s 130 3.996937 5 C s
101 -3.829122 4 C s 126 -2.432532 5 C s
155 1.914528 6 C s 102 -1.833629 4 C px
131 -1.667255 5 C px 198 -1.651309 8 C s
127 1.560621 5 C px 281 1.439809 11 N s
Vector 318 Occ=0.000000D+00 E= 4.271903D+00
MO Center= 1.0D+00, -7.9D-02, -2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.882235 4 C s 281 4.741824 11 N s
159 -4.321012 6 C s 130 -4.016340 5 C s
285 3.848055 11 N s 158 2.188484 6 C pz
223 -1.949411 9 O s 160 1.882882 6 C px
383 -1.876288 20 H s 97 1.767576 4 C s
Vector 319 Occ=0.000000D+00 E= 4.278463D+00
MO Center= -1.8D+00, 1.2D+00, 9.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.329137 1 N s 40 3.161134 2 C px
11 2.776737 1 N px 155 -2.719367 6 C s
14 2.471730 1 N s 68 -1.947877 3 O s
194 1.912978 8 C s 302 1.433324 12 H s
72 -1.322180 3 O s 42 -1.311539 2 C pz
Vector 320 Occ=0.000000D+00 E= 4.300255D+00
MO Center= 8.5D-01, 1.1D-01, 6.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.898891 4 C s 155 -4.569191 6 C s
101 4.497536 4 C s 39 -3.797621 2 C s
281 2.976188 11 N s 158 2.845587 6 C pz
100 -2.509534 4 C pz 159 -2.234663 6 C s
194 1.943894 8 C s 43 -1.825125 2 C s
Vector 321 Occ=0.000000D+00 E= 4.330511D+00
MO Center= -3.4D-01, 3.2D-01, 8.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.508380 4 C s 155 -4.365115 6 C s
39 -3.755335 2 C s 101 3.409921 4 C s
281 2.499479 11 N s 40 -2.050195 2 C px
43 -2.023491 2 C s 68 1.878043 3 O s
100 -1.792815 4 C pz 156 1.643900 6 C px
Vector 322 Occ=0.000000D+00 E= 4.393368D+00
MO Center= 5.9D-01, 9.2D-01, 5.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 10.999131 5 C s 97 -4.583680 4 C s
129 -3.669298 5 C pz 122 -3.312911 5 C s
130 2.541239 5 C s 198 -2.494705 8 C s
159 2.442998 6 C s 145 -2.230474 5 C dzz
155 -1.911408 6 C s 143 -1.668832 5 C dyy
Vector 323 Occ=0.000000D+00 E= 4.422695D+00
MO Center= 6.1D-01, 1.0D-01, -2.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.970620 5 C s 283 2.356392 11 N py
194 -2.322751 8 C s 43 -2.246839 2 C s
39 -2.159596 2 C s 285 -2.110228 11 N s
98 -1.901022 4 C px 97 1.623047 4 C s
68 -1.566356 3 O s 157 -1.498709 6 C py
Vector 324 Occ=0.000000D+00 E= 4.473366D+00
MO Center= -5.0D-01, 3.0D-01, 1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.743035 5 C s 98 -4.224515 4 C px
101 3.773627 4 C s 97 -3.293925 4 C s
43 -2.784877 2 C s 10 2.523050 1 N s
40 2.431646 2 C px 194 -2.421813 8 C s
281 2.410574 11 N s 155 -2.334802 6 C s
Vector 325 Occ=0.000000D+00 E= 4.530999D+00
MO Center= 1.5D+00, 1.6D-01, -1.0D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 -4.482943 11 N s 155 4.272410 6 C s
281 -3.732230 11 N s 130 3.579673 5 C s
97 -2.881792 4 C s 277 1.971882 11 N s
383 1.771131 20 H s 295 1.709817 11 N dxx
198 -1.585541 8 C s 43 -1.533844 2 C s
Vector 326 Occ=0.000000D+00 E= 4.572942D+00
MO Center= -2.3D-01, 3.8D-01, 4.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.323976 2 C s 97 -5.029039 4 C s
126 2.528864 5 C s 10 -2.293930 1 N s
129 -1.547015 5 C pz 100 1.495157 4 C pz
194 -1.444256 8 C s 94 -1.401999 4 C px
223 1.246393 9 O s 14 -1.214453 1 N s
Vector 327 Occ=0.000000D+00 E= 4.706197D+00
MO Center= 5.3D-01, 4.5D-01, 6.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.161948 5 C s 43 -4.554457 2 C s
101 4.375688 4 C s 126 -2.995071 5 C s
198 -2.078213 8 C s 122 1.940756 5 C s
129 1.759559 5 C pz 159 1.709554 6 C s
343 -1.578316 16 H s 145 1.474610 5 C dzz
Vector 328 Occ=0.000000D+00 E= 4.844544D+00
MO Center= 3.5D-01, 2.7D-01, 4.9D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.090988 4 C s 43 -2.847659 2 C s
159 -2.705904 6 C s 372 -1.334976 19 H s
194 -1.306771 8 C s 198 1.255395 8 C s
39 1.120417 2 C s 177 1.067577 7 H s
323 -1.072757 14 H s 162 -1.046080 6 C pz
Vector 329 Occ=0.000000D+00 E= 4.933650D+00
MO Center= 3.7D-01, 5.0D-01, 6.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.049429 4 C s 130 -3.686906 5 C s
159 -3.562712 6 C s 126 3.056441 5 C s
285 2.615650 11 N s 155 -2.463933 6 C s
97 -1.750021 4 C s 122 -1.605108 5 C s
160 1.568848 6 C px 372 1.217822 19 H s
Vector 330 Occ=0.000000D+00 E= 4.975898D+00
MO Center= -2.8D+00, 1.5D+00, -1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.230159 4 C s 19 -1.641894 1 N dxy
43 -1.436224 2 C s 25 1.311110 1 N dxy
155 1.288775 6 C s 10 -1.269370 1 N s
11 -1.155230 1 N px 40 -1.063056 2 C px
281 -0.990614 11 N s 20 -0.960597 1 N dxz
Vector 331 Occ=0.000000D+00 E= 5.009572D+00
MO Center= -1.0D+00, 6.7D-01, -3.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.594886 4 C s 43 -2.751304 2 C s
382 1.623047 20 H s 198 -1.389994 8 C s
296 1.383442 11 N dxy 159 -1.356612 6 C s
278 1.273655 11 N px 312 -1.231004 13 H s
372 -1.124927 19 H s 160 1.045862 6 C px
Vector 332 Occ=0.000000D+00 E= 5.022158D+00
MO Center= -7.6D-01, -1.7D-02, -3.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 8.729612 4 C s 159 -4.221872 6 C s
43 -3.313474 2 C s 285 1.994170 11 N s
131 1.980214 5 C px 198 -1.952397 8 C s
102 1.812245 4 C px 160 1.726164 6 C px
161 -1.477094 6 C py 382 1.027025 20 H s
Vector 333 Occ=0.000000D+00 E= 5.043414D+00
MO Center= 7.9D-01, -4.7D-01, -7.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.876687 6 C s 382 -2.268128 20 H s
130 2.108541 5 C s 101 -1.863812 4 C s
296 -1.858803 11 N dxy 97 -1.675919 4 C s
281 -1.675812 11 N s 285 -1.648264 11 N s
278 -1.540113 11 N px 159 1.394206 6 C s
Vector 334 Occ=0.000000D+00 E= 5.089253D+00
MO Center= -5.5D-02, -3.4D-01, -3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.177837 4 C s 43 -2.465531 2 C s
194 -2.475169 8 C s 126 2.070168 5 C s
130 1.228402 5 C s 161 -1.199939 6 C py
223 1.075461 9 O s 382 -1.050576 20 H s
26 -1.043353 1 N dxz 159 -1.017117 6 C s
Vector 335 Occ=0.000000D+00 E= 5.095809D+00
MO Center= -2.8D-02, -6.2D-01, 4.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.075539 5 C s 101 2.199842 4 C s
130 -2.132732 5 C s 198 1.768426 8 C s
97 -1.634505 4 C s 159 -1.348453 6 C s
155 -1.308102 6 C s 122 -1.199331 5 C s
220 -1.174246 9 O px 285 1.162017 11 N s
Vector 336 Occ=0.000000D+00 E= 5.118527D+00
MO Center= -4.8D-01, 6.1D-01, -1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 6.090505 4 C s 43 -4.307175 2 C s
159 -3.413743 6 C s 97 -2.883377 4 C s
155 1.625387 6 C s 198 1.610191 8 C s
281 -1.512304 11 N s 372 1.475842 19 H s
26 -1.419917 1 N dxz 93 1.409414 4 C s
Vector 337 Occ=0.000000D+00 E= 5.126106D+00
MO Center= 2.5D-01, 5.6D-01, -3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.400685 5 C s 159 3.953178 6 C s
101 -3.772189 4 C s 130 3.343464 5 C s
285 -2.567402 11 N s 155 -2.313974 6 C s
97 -1.919340 4 C s 158 -1.716009 6 C pz
284 -1.642345 11 N pz 382 -1.559537 20 H s
Vector 338 Occ=0.000000D+00 E= 5.147693D+00
MO Center= -4.7D-01, 8.8D-01, 4.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.552796 6 C s 132 1.696115 5 C py
194 -1.681246 8 C s 281 -1.190399 11 N s
97 -1.181256 4 C s 354 -1.153040 17 H s
133 -1.086695 5 C pz 103 -1.067420 4 C py
198 1.038109 8 C s 285 -1.007293 11 N s
Vector 339 Occ=0.000000D+00 E= 5.171668D+00
MO Center= -1.9D+00, 1.2D+00, 6.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.404822 1 N s 40 2.568401 2 C px
97 -2.564978 4 C s 11 2.147201 1 N px
35 -1.745328 2 C s 130 -1.746149 5 C s
53 -1.639105 2 C dxx 26 -1.627284 1 N dxz
39 1.580678 2 C s 302 1.470632 12 H s
Vector 340 Occ=0.000000D+00 E= 5.176434D+00
MO Center= -6.2D-01, 7.4D-01, 6.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 2.354110 5 C s 43 2.326079 2 C s
155 -2.215243 6 C s 10 1.878099 1 N s
97 -1.782673 4 C s 39 1.704835 2 C s
53 -1.543259 2 C dxx 11 1.462921 1 N px
40 1.452203 2 C px 35 -1.309529 2 C s
Vector 341 Occ=0.000000D+00 E= 5.230690D+00
MO Center= 1.2D+00, -3.6D-01, -4.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 5.556940 11 N s 101 5.339220 4 C s
130 -4.586984 5 C s 159 -4.511339 6 C s
198 3.258621 8 C s 158 2.648899 6 C pz
285 2.592429 11 N s 126 -2.233398 5 C s
197 -2.113345 8 C pz 155 -2.025520 6 C s
Vector 342 Occ=0.000000D+00 E= 5.255265D+00
MO Center= 9.2D-01, -1.1D+00, 4.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.928902 6 C s 126 -4.221881 5 C s
281 -3.208811 11 N s 196 -2.029097 8 C py
101 -1.554879 4 C s 256 -1.557707 10 O s
198 1.479983 8 C s 194 -1.286227 8 C s
223 1.210262 9 O s 128 1.166343 5 C py
Vector 343 Occ=0.000000D+00 E= 5.304581D+00
MO Center= 6.4D-01, 3.0D-01, -7.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 3.856867 6 C s 281 -2.527575 11 N s
282 2.322474 11 N px 156 -2.093070 6 C px
10 -1.925309 1 N s 97 -1.572767 4 C s
285 -1.406910 11 N s 372 -1.400165 19 H s
297 1.355962 11 N dxz 296 1.303107 11 N dxy
Vector 344 Occ=0.000000D+00 E= 5.352698D+00
MO Center= 4.5D-01, 4.2D-01, -8.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.460476 1 N s 101 -3.035576 4 C s
155 2.907300 6 C s 126 -2.283191 5 C s
198 1.920979 8 C s 97 -1.754947 4 C s
40 1.577003 2 C px 159 1.527529 6 C s
281 -1.482912 11 N s 161 1.197100 6 C py
Vector 345 Occ=0.000000D+00 E= 5.355829D+00
MO Center= -6.5D-01, 7.6D-01, -4.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.256811 1 N s 97 -4.284483 4 C s
126 2.142393 5 C s 101 1.977076 4 C s
40 1.955235 2 C px 302 -1.306978 12 H s
285 -1.267536 11 N s 157 1.166350 6 C py
281 -1.049193 11 N s 7 -0.992954 1 N px
Vector 346 Occ=0.000000D+00 E= 5.544681D+00
MO Center= -1.3D+00, 1.5D+00, -6.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.033047 4 C s 126 -4.791922 5 C s
39 -2.819993 2 C s 312 -2.214372 13 H s
101 2.006539 4 C s 40 -1.974283 2 C px
68 1.934388 3 O s 14 -1.833001 1 N s
10 1.791846 1 N s 57 1.572898 2 C dyz
Vector 347 Occ=0.000000D+00 E= 5.608822D+00
MO Center= 1.3D+00, 2.0D-02, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 2.604922 11 N s 285 2.253297 11 N s
383 -1.694715 20 H s 283 1.256974 11 N py
382 -1.224140 20 H s 372 -1.171833 19 H s
194 1.119227 8 C s 373 -1.048142 19 H s
155 -0.957534 6 C s 212 -0.917920 8 C dyz
Vector 348 Occ=0.000000D+00 E= 5.668238D+00
MO Center= -2.8D+00, 1.5D+00, -1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.299648 1 N s 159 2.431006 6 C s
101 -2.258130 4 C s 130 2.153381 5 C s
126 1.478087 5 C s 22 1.423301 1 N dyz
102 -1.369912 4 C px 312 -1.262702 13 H s
302 -1.248083 12 H s 285 -1.203624 11 N s
Vector 349 Occ=0.000000D+00 E= 5.781742D+00
MO Center= 1.1D+00, -1.6D+00, -7.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
285 2.681598 11 N s 194 -2.556992 8 C s
101 2.372601 4 C s 155 2.171320 6 C s
97 2.077544 4 C s 213 1.799225 8 C dzz
250 -1.662958 10 O py 196 -1.617173 8 C py
223 -1.573515 9 O s 159 -1.508036 6 C s
Vector 350 Occ=0.000000D+00 E= 5.950550D+00
MO Center= 1.0D+00, -1.3D+00, -6.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 1.586650 8 C s 251 1.315688 10 O pz
190 -1.200638 8 C s 159 1.088495 6 C s
130 1.049098 5 C s 270 1.017021 10 O dyz
362 1.022004 18 H s 213 -0.895564 8 C dzz
101 -0.857691 4 C s 192 0.844324 8 C py
Vector 351 Occ=0.000000D+00 E= 5.962739D+00
MO Center= -2.8D+00, 1.4D+00, -2.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.781733 2 C dxz 97 -1.706663 4 C s
20 -1.604357 1 N dxz 155 1.542676 6 C s
26 1.409747 1 N dxz 42 1.166248 2 C pz
303 -1.118349 12 H s 68 1.016654 3 O s
313 1.005413 13 H s 54 -0.957195 2 C dxy
Vector 352 Occ=0.000000D+00 E= 5.975308D+00
MO Center= 1.3D+00, -3.0D-01, -1.0D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.998487 4 C s 159 -1.862814 6 C s
126 -1.719295 5 C s 285 1.682417 11 N s
130 -1.526725 5 C s 383 -1.320333 20 H s
290 1.285511 11 N dxy 281 1.173962 11 N s
251 -0.873814 10 O pz 160 0.847926 6 C px
Vector 353 Occ=0.000000D+00 E= 6.312596D+00
MO Center= -1.2D+00, 1.6D+00, -8.3D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 2.327269 2 C s 10 -2.089095 1 N s
58 2.082595 2 C dzz 43 -1.939251 2 C s
36 1.905367 2 C px 55 -1.893038 2 C dxz
14 1.860634 1 N s 38 -1.846487 2 C pz
67 -1.745225 3 O pz 39 -1.635975 2 C s
Vector 354 Occ=0.000000D+00 E= 6.371994D+00
MO Center= 8.7D-01, -2.1D+00, 6.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 2.924698 8 C pz 212 -2.627979 8 C dyz
222 1.971906 9 O pz 101 1.600846 4 C s
190 1.594352 8 C s 285 1.573545 11 N s
155 1.550823 6 C s 213 1.453532 8 C dzz
223 -1.456867 9 O s 242 -1.357344 9 O dzz
Vector 355 Occ=0.000000D+00 E= 6.804470D+00
MO Center= 8.0D-01, -2.2D+00, 8.1D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.476727 5 C s 155 -2.212500 6 C s
97 -1.436219 4 C s 232 -1.348145 9 O dxy
159 1.341315 6 C s 128 -1.271903 5 C py
130 1.127833 5 C s 101 -1.085006 4 C s
233 -0.965617 9 O dxz 262 -0.896257 10 O dxz
Vector 356 Occ=0.000000D+00 E= 6.874148D+00
MO Center= 8.7D-01, -2.2D+00, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
261 1.378740 10 O dxy 285 1.206751 11 N s
101 1.170252 4 C s 97 1.054840 4 C s
130 -0.975667 5 C s 159 -0.958523 6 C s
194 -0.901654 8 C s 267 -0.836168 10 O dxy
232 0.783901 9 O dxy 155 0.717933 6 C s
Vector 357 Occ=0.000000D+00 E= 6.878049D+00
MO Center= 5.7D-01, -1.6D+00, 7.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.495400 5 C s 97 -2.269781 4 C s
285 -1.338673 11 N s 130 1.252961 5 C s
122 -1.156767 5 C s 197 -1.103677 8 C pz
159 1.058040 6 C s 256 -0.881746 10 O s
98 -0.853544 4 C px 235 0.855063 9 O dyz
Vector 358 Occ=0.000000D+00 E= 6.909796D+00
MO Center= -6.2D-01, 1.2D+00, -8.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.160193 6 C s 126 -1.922914 5 C s
129 1.321328 5 C pz 78 -1.048840 3 O dxz
342 -1.024687 16 H s 97 -1.007979 4 C s
198 1.008411 8 C s 55 -0.877342 2 C dxz
130 -0.798586 5 C s 93 0.788214 4 C s
Vector 359 Occ=0.000000D+00 E= 6.983700D+00
MO Center= 8.8D-01, -2.2D+00, -3.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 1.672152 10 O dxz 130 1.448510 5 C s
268 -1.169944 10 O dxz 285 -0.912254 11 N s
159 0.886743 6 C s 198 -0.798881 8 C s
233 -0.729888 9 O dxz 43 -0.652531 2 C s
39 -0.631920 2 C s 101 -0.629591 4 C s
Vector 360 Occ=0.000000D+00 E= 7.027857D+00
MO Center= -8.6D-01, 1.7D+00, -1.1D+00, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.202810 4 C s 80 1.409014 3 O dyz
43 -1.359960 2 C s 126 -1.323684 5 C s
68 1.028081 3 O s 281 0.980093 11 N s
39 -0.919337 2 C s 54 0.918043 2 C dxy
86 -0.913217 3 O dyz 97 0.880727 4 C s
Vector 361 Occ=0.000000D+00 E= 7.086456D+00
MO Center= -5.6D-01, 1.0D+00, -7.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -1.544314 5 C s 77 1.416002 3 O dxy
97 1.252491 4 C s 68 1.090886 3 O s
83 -1.039753 3 O dxy 101 1.041316 4 C s
159 -0.915714 6 C s 130 -0.795692 5 C s
85 -0.616928 3 O dyy 233 0.601024 9 O dxz
Vector 362 Occ=0.000000D+00 E= 7.096631D+00
MO Center= 5.0D-01, -1.5D+00, 5.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.103489 4 C s 97 1.469144 4 C s
233 -1.261842 9 O dxz 159 -1.126708 6 C s
210 1.025681 8 C dxz 239 0.983240 9 O dxz
126 -0.975259 5 C s 155 0.875633 6 C s
39 -0.821112 2 C s 232 0.805048 9 O dxy
Vector 363 Occ=0.000000D+00 E= 7.170660D+00
MO Center= 8.4D-01, -2.2D+00, 4.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.181418 6 C s 212 -1.793461 8 C dyz
194 -1.525577 8 C s 126 -1.500562 5 C s
281 -1.257191 11 N s 223 -1.199890 9 O s
97 1.021287 4 C s 252 0.933122 10 O s
226 0.911379 9 O pz 236 0.815798 9 O dzz
Vector 364 Occ=0.000000D+00 E= 7.228645D+00
MO Center= 8.9D-01, -2.2D+00, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
252 5.135427 10 O s 197 3.374267 8 C pz
223 -2.877513 9 O s 254 1.806125 10 O py
227 -1.509456 9 O s 256 1.328077 10 O s
362 -1.241824 18 H s 266 -1.229268 10 O dxx
155 1.198850 6 C s 158 -1.164766 6 C pz
Vector 365 Occ=0.000000D+00 E= 7.293073D+00
MO Center= 4.0D-01, -1.2D+00, 1.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 3.910996 9 O s 252 3.283774 10 O s
97 2.314710 4 C s 213 -2.299748 8 C dzz
68 -2.242806 3 O s 198 2.246632 8 C s
159 -1.536109 6 C s 130 -1.504103 5 C s
226 -1.494175 9 O pz 256 -1.466621 10 O s
Vector 366 Occ=0.000000D+00 E= 7.314071D+00
MO Center= -4.5D-01, 7.5D-01, -6.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.906852 3 O s 97 -3.266976 4 C s
223 2.759240 9 O s 39 2.206939 2 C s
58 -2.072214 2 C dzz 42 1.955249 2 C pz
69 -1.662668 3 O px 285 -1.659964 11 N s
93 1.552753 4 C s 14 -1.494441 1 N s
Vector 367 Occ=0.000000D+00 E= 7.333779D+00
MO Center= -9.1D-01, 1.8D+00, -1.1D+00, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.655703 3 O s 126 -2.397446 5 C s
101 -2.345746 4 C s 43 2.164795 2 C s
53 -1.934814 2 C dxx 71 1.733356 3 O pz
55 1.647582 2 C dxz 14 -1.561127 1 N s
97 1.512316 4 C s 42 1.423829 2 C pz
Vector 368 Occ=0.000000D+00 E= 7.400497D+00
MO Center= 8.9D-01, -2.3D+00, -3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.209629 6 C s 194 -1.797786 8 C s
255 -1.756649 10 O pz 211 1.698159 8 C dyy
223 -1.604693 9 O s 362 -1.508411 18 H s
196 -1.469781 8 C py 270 -1.033292 10 O dyz
151 -1.008420 6 C s 226 1.004692 9 O pz
Vector 369 Occ=0.000000D+00 E= 7.468493D+00
MO Center= 8.9D-01, -2.3D+00, -4.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 -1.859052 10 O dyz 264 1.702000 10 O dyz
255 -1.406706 10 O pz 213 1.396182 8 C dzz
362 -1.277077 18 H s 256 -1.048298 10 O s
126 0.850236 5 C s 196 -0.840857 8 C py
369 0.836504 18 H py 198 0.806599 8 C s
Vector 370 Occ=0.000000D+00 E= 8.821595D+00
MO Center= -1.1D-01, -1.1D-01, 4.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 5.767352 8 C s 97 5.338137 4 C s
190 3.596361 8 C s 39 3.436888 2 C s
126 -3.361993 5 C s 35 3.130055 2 C s
93 2.782606 4 C s 155 -2.469272 6 C s
207 -1.940533 8 C dzz 202 -1.923454 8 C dxx
Vector 371 Occ=0.000000D+00 E= 8.839687D+00
MO Center= 6.1D-02, 2.7D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.704108 6 C s 39 6.404019 2 C s
194 -5.042141 8 C s 35 3.630111 2 C s
126 -3.150182 5 C s 151 2.877966 6 C s
101 -2.520515 4 C s 190 -2.150427 8 C s
43 2.130345 2 C s 53 -2.092289 2 C dxx
Vector 372 Occ=0.000000D+00 E= 8.871918D+00
MO Center= 2.9D-01, 3.6D-01, 2.9D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.775686 6 C s 126 -6.109615 5 C s
39 -5.722612 2 C s 101 5.192392 4 C s
159 -3.774880 6 C s 43 -3.174373 2 C s
151 3.047053 6 C s 35 -2.945880 2 C s
97 2.831222 4 C s 198 2.297405 8 C s
Vector 373 Occ=0.000000D+00 E= 8.886959D+00
MO Center= -4.0D-01, 6.5D-05, 7.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.896216 4 C s 194 -4.896117 8 C s
93 4.428920 4 C s 39 -3.636466 2 C s
116 -2.851127 4 C dzz 190 -2.748037 8 C s
114 -2.725864 4 C dyy 105 -2.695926 4 C dxx
108 -2.704051 4 C dyy 110 -2.696908 4 C dzz
Vector 374 Occ=0.000000D+00 E= 8.903305D+00
MO Center= 8.2D-01, 2.4D-01, 7.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 7.743043 5 C s 155 5.292325 6 C s
122 4.374743 5 C s 101 -4.194712 4 C s
159 3.288491 6 C s 151 3.037463 6 C s
145 -2.570368 5 C dzz 134 -2.530585 5 C dxx
137 -2.518151 5 C dyy 139 -2.517488 5 C dzz
Vector 375 Occ=0.000000D+00 E= 1.282886D+01
MO Center= -2.9D+00, 1.5D+00, -1.4D-01, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.937069 1 N s 6 6.509486 1 N s
21 -3.252196 1 N dyy 18 -3.229584 1 N dxx
23 -3.206230 1 N dzz 29 -2.944137 1 N dzz
14 -2.874791 1 N s 24 -2.788776 1 N dxx
27 -2.789334 1 N dyy 2 -1.860921 1 N s
Vector 376 Occ=0.000000D+00 E= 1.289543D+01
MO Center= 1.5D+00, 1.8D-01, -1.2D+00, r^2= 5.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 7.372254 11 N s 277 6.405153 11 N s
285 -3.499723 11 N s 130 3.292973 5 C s
294 -3.258874 11 N dzz 292 -3.234058 11 N dyy
289 -3.201155 11 N dxx 295 -2.994698 11 N dxx
298 -2.901202 11 N dyy 300 -2.812041 11 N dzz
Vector 377 Occ=0.000000D+00 E= 1.774292D+01
MO Center= 8.7D-01, -2.2D+00, -3.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
248 6.657817 10 O s 198 6.360407 8 C s
252 5.479761 10 O s 219 3.764135 9 O s
256 -3.745947 10 O s 223 3.413185 9 O s
260 -2.876449 10 O dxx 263 -2.874506 10 O dyy
265 -2.859436 10 O dzz 271 -2.428697 10 O dzz
Vector 378 Occ=0.000000D+00 E= 1.788653D+01
MO Center= 3.1D-01, -1.0D+00, 3.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 6.172618 9 O s 219 5.592631 9 O s
68 -4.170437 3 O s 64 -4.070107 3 O s
252 -3.231006 10 O s 248 -2.726485 10 O s
231 -2.500531 9 O dxx 234 -2.505513 9 O dyy
236 -2.504717 9 O dzz 237 -2.214319 9 O dxx
Vector 379 Occ=0.000000D+00 E= 1.790184D+01
MO Center= -3.7D-01, 5.7D-01, -6.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.585189 3 O s 64 6.211726 3 O s
223 3.754154 9 O s 219 3.218363 9 O s
252 -2.942038 10 O s 76 -2.771227 3 O dxx
79 -2.773419 3 O dyy 81 -2.778027 3 O dzz
248 -2.479134 10 O s 82 -2.446559 3 O dxx
Vector 380 Occ=0.000000D+00 E= 3.544858D+01
MO Center= 6.8D-02, 1.5D-01, 6.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.675563 5 C s 194 4.404398 8 C s
97 4.140290 4 C s 93 3.517462 4 C s
155 3.486790 6 C s 101 -3.244570 4 C s
39 2.981091 2 C s 159 2.791857 6 C s
190 2.744427 8 C s 122 2.633520 5 C s
Vector 381 Occ=0.000000D+00 E= 3.556523D+01
MO Center= -2.0D-01, 7.6D-01, 4.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.492059 5 C s 39 6.192615 2 C s
155 -6.042296 6 C s 97 5.128146 4 C s
35 3.196907 2 C s 122 -2.982971 5 C s
31 -2.805194 2 C s 118 2.597048 5 C s
285 2.498526 11 N s 14 -2.476954 1 N s
Vector 382 Occ=0.000000D+00 E= 3.577539D+01
MO Center= 7.5D-01, -7.3D-01, 5.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
194 8.484099 8 C s 126 -6.070117 5 C s
155 5.410085 6 C s 190 3.943497 8 C s
97 -3.472701 4 C s 186 -3.458793 8 C s
101 3.262861 4 C s 211 -2.648775 8 C dyy
208 -2.603450 8 C dxx 122 -2.377971 5 C s
Vector 383 Occ=0.000000D+00 E= 3.589149D+01
MO Center= -6.2D-01, 6.9D-01, 5.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.143482 4 C s 39 -8.284220 2 C s
126 -6.180784 5 C s 101 5.316734 4 C s
159 -4.352342 6 C s 155 3.629067 6 C s
198 3.503540 8 C s 43 -3.321841 2 C s
89 -3.143754 4 C s 93 2.754264 4 C s
Vector 384 Occ=0.000000D+00 E= 3.609263D+01
MO Center= 6.5D-01, -9.7D-02, 1.9D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 8.939977 6 C s 194 -6.486782 8 C s
39 5.487498 2 C s 151 3.600414 6 C s
147 -3.355578 6 C s 126 -2.556084 5 C s
169 -2.552848 6 C dxx 174 -2.555011 6 C dzz
172 -2.480381 6 C dyy 97 -2.378843 4 C s
Vector 385 Occ=0.000000D+00 E= 5.121070D+01
MO Center= -2.8D+00, 1.5D+00, -1.5D-01, r^2= 7.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.932733 1 N s 6 4.822523 1 N s
2 -4.471861 1 N s 14 -3.840675 1 N s
29 -3.185632 1 N dzz 24 -3.070349 1 N dxx
27 -3.007251 1 N dyy 43 2.803548 2 C s
1 2.632207 1 N s 21 -2.642734 1 N dyy
Vector 386 Occ=0.000000D+00 E= 5.134165D+01
MO Center= 1.5D+00, 1.9D-01, -1.2D+00, r^2= 7.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 8.408305 11 N s 285 -5.257369 11 N s
130 5.061361 5 C s 277 4.712941 11 N s
273 -4.482417 11 N s 159 4.272275 6 C s
101 -3.358379 4 C s 295 -3.244043 11 N dxx
298 -3.164617 11 N dyy 300 -3.124924 11 N dzz
Vector 387 Occ=0.000000D+00 E= 6.747521D+01
MO Center= 8.4D-01, -2.2D+00, -3.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.067025 8 C s 252 5.389533 10 O s
248 4.531307 10 O s 256 -4.039761 10 O s
244 -3.710586 10 O s 223 3.525444 9 O s
219 2.650011 9 O s 243 2.309299 10 O s
227 -2.218831 9 O s 215 -2.203134 9 O s
Vector 388 Occ=0.000000D+00 E= 6.779666D+01
MO Center= 7.1D-01, -2.0D+00, 7.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 7.289919 9 O s 219 4.305666 9 O s
252 -4.182138 10 O s 215 -3.738659 9 O s
237 -2.341958 9 O dxx 214 2.317945 9 O s
240 -2.311149 9 O dyy 248 -2.279578 10 O s
242 -2.257487 9 O dzz 197 -2.172835 8 C pz
Vector 389 Occ=0.000000D+00 E= 6.792995D+01
MO Center= -7.3D-01, 1.4D+00, -1.1D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.740706 3 O s 64 4.879383 3 O s
60 -4.197909 3 O s 72 -2.727575 3 O s
82 -2.618223 3 O dxx 59 2.599734 3 O s
85 -2.597839 3 O dyy 87 -2.567185 3 O dzz
76 -2.298519 3 O dxx 79 -2.300854 3 O dyy
center of mass
--------------
x = 0.01013276 y = -0.06799073 z = -0.02011052
moments of inertia (a.u.)
------------------
1625.155261965136 725.862023403688 -7.152590637692
725.862023403688 1565.668518974796 158.106250667469
-7.152590637692 158.106250667469 2263.394216690987
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 0.000000 -39.000000 -39.000000 78.000000
1 1 0 0 -0.892338 -0.446169 -0.446169 -0.000000
1 0 1 0 1.920851 0.960426 0.960426 -0.000000
1 0 0 1 0.236742 0.118371 0.118371 -0.000000
2 2 0 0 -27.255150 -326.199696 -326.199696 625.144241
2 1 1 0 0.812131 189.884283 189.884283 -378.956436
2 1 0 1 -3.685982 0.677384 0.677384 -5.040749
2 0 2 0 -58.798988 -331.259949 -331.259949 603.720910
2 0 1 1 6.414642 40.028731 40.028731 -73.642820
2 0 0 2 -47.168177 -155.491236 -155.491236 263.814295
Task times cpu: 676.5s wall: 681.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C5H10N2O3-78697.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 39 is plotted
max element 0.34376799040806150
Task times cpu: 1.2s wall: 1.7s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-C5H10N2O3-78697.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 40 is plotted
max element 0.25859792486836231
Task times cpu: 1.1s wall: 1.2s
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: 461 461 3.39e+05 1.48e+04 2.37e+05 0 0 5.80e+04
number of processes/call 1.02e+00 1.22e+00 1.00e+00 0.00e+00 0.00e+00
bytes total: 1.34e+09 1.56e+08 8.78e+08 0.00e+00 0.00e+00 4.64e+05
bytes remote: 2.18e+08 4.71e+07 9.60e+07 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 14411024 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 51
current total bytes 0 0
maximum total bytes 136456 51816920
maximum total K-bytes 137 51817
maximum total M-bytes 1 52
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, 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: 1523.9s wall: 1533.5s
# MYMACHINENAME: Eric Bylaska - we29676.emsl.pnl.gov :MYMACHINENAME