Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=76858 datafilename=mo_orbital_nwchemarrows-2023-5-31-15-25-172768.out-448319-2023-5-31-16:38:24
argument 1 = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-5-31-15-25-172768.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS0
scratch_dir /home/bylaska/Projects/Work/RUNARROWS0
######################### START NWCHEM INPUT DECK - NWJOB 172768 ########################
#
# NWChemJobId: 6477c4837e2182981971c664
#
# NWChem Input Generation (tnt_submit5) - The current time is Wed May 31 15:04:40 2023
# - adding tag homolumoresubmitjob:76858:homolumoresubmitjob osmiles:COC1=C(CC(=O)C=C1)N(=O)=O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 172768
# - mformula = C7H7N1O4
# - name = /srv/arrows/Projects/Work/homolumo-76858.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = COC1=C(CC(=O)C=C1)N(=O)=O
# - csmiles = COC1=C(CC(=O)C=C1)N(=O)=O
# - InChI = InChI=1S/C7H7NO4/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-3H,4H2,1H3
# - InChIKey = ZMZVJAFETOECQE-UHFFFAOYSA-N
# - pubchem_cid = 0
# - pubchem_smiles =
# - pubchem_iupac =
# - pubchem_synonym0 =
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = cb
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
# O
#
#
#
# | |
# | |
# H | |
# | |
# | |
# \ __| H
# \ _/ \_
# \ __/ \_ __
# \ _/ \__ __/
# \ _/ \_ _/
# H ___________/ \__/
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | \_ | |
# O |_ \_ _
# \_ _/ \_ \_ _/ \_
# \_ \_ __/ \__ \_ _/ \__
# \_ \ __/ \_ \ __/ \__
# \ \_ _/
# N \__/ H
# |
# |
# |
# | | |
# | | |
# | | | H
#
# /
# O O /
# |
# __ /
# \__ /
# \_ |
# \/_________ H
# |
# |
# |
# |
# |
# |
#
#
# H
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=C7H7N1O4 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:76858:homolumoresubmitjob osmiles:COC1=C(CC(=O)C=C1)N(=O)=O:osmiles
echo
start dft-b3lyp-172768
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -1.835897 -1.043559 2.503175
O -1.167864 -0.036680 1.738004
C -0.471464 -0.343330 0.636928
C 0.165674 0.615148 -0.095578
C 0.947850 0.291214 -1.329954
H 1.975537 0.648108 -1.225745
H 0.556447 0.856767 -2.179338
C 1.009874 -1.167011 -1.741947
C 0.294045 -2.129796 -0.895302
C -0.381830 -1.735656 0.194336
O 1.624714 -1.521477 -2.729110
N 0.142469 2.021785 0.250859
O -0.465863 2.399480 1.247201
O 0.760558 2.775174 -0.508944
H -2.304667 -0.502707 3.318483
H -1.132008 -1.769470 2.910678
H -2.604428 -1.547755 1.916982
H 0.337126 -3.169102 -1.189614
H -0.892794 -2.479020 0.786414
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
N library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 2.096000 1.576000 1.635000 1.635000 2.096000 1.172000 1.172000 2.096000 1.635000 1.635000 1.576000 2.126000 1.576000 1.576000 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-172768.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
44
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-172768.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
45
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 172768 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.0
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = arrow16
program = /home/bylaska/bin/nwchem
date = Wed May 31 15:25:05 2023
compiled = Fri_Dec_16_23:31:25_2022
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = 7.2.0
nwchem revision = v7.2.0-beta1-192-ge2a12cd
ga revision = 5.8.0
use scalapack = F
input = /home/bylaska/Projects/Work/RUNARROWS0/nwchemarrows-2023-5-31-15-25-172768.nw
prefix = dft-b3lyp-172768.
data base = /home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-172768.db
status = startup
nproc = 32
time left = -1s
Memory information
------------------
heap = 62259198 doubles = 475.0 Mbytes
stack = 62259195 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS0
0 scratch = /home/bylaska/Projects/Work/RUNARROWS0
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=C7H7N1O4 charge=0 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.85083300 -1.06677891 2.50657240
2 O 8.0000 -1.18280000 -0.05989991 1.74140140
3 C 6.0000 -0.48640000 -0.36654991 0.64032540
4 C 6.0000 0.15073800 0.59192809 -0.09218060
5 C 6.0000 0.93291400 0.26799409 -1.32655660
6 H 1.0000 1.96060100 0.62488809 -1.22234760
7 H 1.0000 0.54151100 0.83354709 -2.17594060
8 C 6.0000 0.99493800 -1.19023091 -1.73854960
9 C 6.0000 0.27910900 -2.15301591 -0.89190460
10 C 6.0000 -0.39676600 -1.75887591 0.19773340
11 O 8.0000 1.60977800 -1.54469691 -2.72571260
12 N 7.0000 0.12753300 1.99856509 0.25425640
13 O 8.0000 -0.48079900 2.37626009 1.25059840
14 O 8.0000 0.74562200 2.75195409 -0.50554660
15 H 1.0000 -2.31960300 -0.52592691 3.32188040
16 H 1.0000 -1.14694400 -1.79268991 2.91407540
17 H 1.0000 -2.61936400 -1.57097491 1.92037940
18 H 1.0000 0.32219000 -3.19232191 -1.18621660
19 H 1.0000 -0.90773000 -2.50223991 0.78981140
Atomic Mass
-----------
C 12.000000
O 15.994910
H 1.007825
N 14.003070
Effective nuclear repulsion energy (a.u.) 698.3931551056
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
XYZ format geometry
-------------------
19
geometry
C -1.85083300 -1.06677891 2.50657240
O -1.18280000 -0.05989991 1.74140140
C -0.48640000 -0.36654991 0.64032540
C 0.15073800 0.59192809 -0.09218060
C 0.93291400 0.26799409 -1.32655660
H 1.96060100 0.62488809 -1.22234760
H 0.54151100 0.83354709 -2.17594060
C 0.99493800 -1.19023091 -1.73854960
C 0.27910900 -2.15301591 -0.89190460
C -0.39676600 -1.75887591 0.19773340
O 1.60977800 -1.54469691 -2.72571260
N 0.12753300 1.99856509 0.25425640
O -0.48079900 2.37626009 1.25059840
O 0.74562200 2.75195409 -0.50554660
H -2.31960300 -0.52592691 3.32188040
H -1.14694400 -1.79268991 2.91407540
H -2.61936400 -1.57097491 1.92037940
H 0.32219000 -3.19232191 -1.18621660
H -0.90773000 -2.50223991 0.78981140
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 O | 1 C | 2.70274 | 1.43023
3 C | 2 O | 2.52925 | 1.33842
4 C | 3 C | 2.57807 | 1.36425
5 C | 4 C | 2.82855 | 1.49680
6 H | 5 C | 2.06523 | 1.09287
7 H | 5 C | 2.06534 | 1.09293
8 C | 5 C | 2.86591 | 1.51658
9 C | 8 C | 2.77486 | 1.46839
10 C | 3 C | 2.76604 | 1.46373
10 C | 9 C | 2.53496 | 1.34144
11 O | 8 C | 2.29753 | 1.21580
12 N | 4 C | 2.73794 | 1.44886
13 O | 12 N | 2.31861 | 1.22696
14 O | 12 N | 2.33512 | 1.23569
15 H | 1 C | 2.05015 | 1.08489
16 H | 1 C | 2.06012 | 1.09017
17 H | 1 C | 2.06013 | 1.09017
18 H | 9 C | 2.04286 | 1.08103
19 H | 10 C | 2.03901 | 1.07900
------------------------------------------------------------------------------
number of included internuclear distances: 19
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 O | 1 C | 15 H | 104.65
2 O | 1 C | 16 H | 111.54
2 O | 1 C | 17 H | 111.54
15 H | 1 C | 16 H | 109.27
15 H | 1 C | 17 H | 109.27
16 H | 1 C | 17 H | 110.38
1 C | 2 O | 3 C | 121.46
2 O | 3 C | 4 C | 121.58
2 O | 3 C | 10 C | 119.90
4 C | 3 C | 10 C | 118.51
3 C | 4 C | 5 C | 122.33
3 C | 4 C | 12 N | 123.11
5 C | 4 C | 12 N | 114.56
4 C | 5 C | 6 H | 110.00
4 C | 5 C | 7 H | 109.99
4 C | 5 C | 8 C | 116.97
6 H | 5 C | 7 H | 104.00
6 H | 5 C | 8 C | 107.54
7 H | 5 C | 8 C | 107.52
5 C | 8 C | 9 C | 116.99
5 C | 8 C | 11 O | 121.44
9 C | 8 C | 11 O | 121.57
8 C | 9 C | 10 C | 121.42
8 C | 9 C | 18 H | 117.00
10 C | 9 C | 18 H | 121.58
3 C | 10 C | 9 C | 123.78
3 C | 10 C | 19 H | 117.41
9 C | 10 C | 19 H | 118.81
4 C | 12 N | 13 O | 120.06
4 C | 12 N | 14 O | 115.91
13 O | 12 N | 14 O | 124.03
------------------------------------------------------------------------------
number of included internuclear angles: 31
==============================================================================
library name resolved from: .nwchemrc
library file name is:
Basis "ao basis" -> "" (spherical)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=C7H7N1O4 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (spherical)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 27 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 27 5s4p2d
O 6-311++G(2d,2p) 11 27 5s4p2d
solvent parameters
solvname_short: h2o
solvname_long: water
dielec: 78.4000
dielecinf: 1.7769
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -3.49756722 -2.01591983 4.73673500 2.096
2 -2.23516790 -0.11319441 3.29077148 1.576
3 -0.91916272 -0.69267889 1.21003955 1.635
4 0.28485352 1.11858190 -0.17419608 1.635
5 1.76295183 0.50643540 -2.50682849 2.096
6 3.70499866 1.18086727 -2.30990203 1.172
7 1.02330741 1.57517560 -4.11193151 1.172
8 1.88016020 -2.24921028 -3.28538237 2.096
9 0.52743953 -4.06861012 -1.68545531 1.635
10 -0.74977902 -3.32379352 0.37366194 1.635
11 3.04203932 -2.91905389 -5.15084994 1.576
12 0.24100242 3.77674039 0.48047492 2.126
13 -0.90857837 4.49048045 2.36328829 1.576
14 1.40902127 5.20043916 -0.95534455 1.576
15 -4.38341407 -0.99385775 6.27744372 1.172
16 -2.16740988 -3.38769271 5.50680401 1.172
17 -4.94988022 -2.96871211 3.62899086 1.172
18 0.60885082 -6.03261368 -2.24162434 1.172
19 -1.71536097 -4.72854779 1.49252712 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 95, 0 ) 0
2 ( 31, 0 ) 0
3 ( 27, 0 ) 0
4 ( 10, 0 ) 0
5 ( 54, 0 ) 0
6 ( 30, 0 ) 0
7 ( 31, 0 ) 0
8 ( 52, 0 ) 0
9 ( 29, 0 ) 0
10 ( 41, 0 ) 0
11 ( 65, 0 ) 0
12 ( 57, 0 ) 0
13 ( 59, 0 ) 0
14 ( 59, 0 ) 0
15 ( 30, 0 ) 0
16 ( 33, 0 ) 0
17 ( 31, 0 ) 0
18 ( 65, 0 ) 0
19 ( 51, 0 ) 0
number of -cosmo- surface points = 850
molecular surface = 182.520 angstrom**2
molecular volume = 109.207 angstrom**3
G(cav/disp) = 1.773 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 6.000 2.096
2 8.000 1.576
3 6.000 1.635
4 6.000 1.635
5 6.000 2.096
6 1.000 1.172
7 1.000 1.172
8 6.000 2.096
9 6.000 1.635
10 6.000 1.635
11 8.000 1.576
12 7.000 2.126
13 8.000 1.576
14 8.000 1.576
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
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 19
No. of electrons : 88
Alpha electrons : 44
Beta electrons : 44
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: 394
number of shells: 174
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.
--- ---------- --------- --------- ---------
C 0.70 49 17.0 434
O 0.60 49 19.0 434
H 0.35 45 17.0 434
N 0.65 49 16.0 434
Grid pruning is: on
Number of quadrature shells: 903
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 4 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 6.92527E-07
Largest S eigenvalue : 6.60047E-06
!! The overlap matrix has 4 vectors deemed linearly dependent with
eigenvalues:
6.93D-07 1.24D-06 4.39D-06 6.60D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -620.60166315
Non-variational initial energy
------------------------------
Total energy = -627.528010
1-e energy = -2233.098804
2-e energy = 907.177639
HOMO = -0.253848
LUMO = -0.115211
WARNING: movecs_in_org=atomic not equal to movecs_in=/home/bylaska/Projects/Work/RUNARROWS0/dft-b3lyp-172768.movecs
Time after variat. SCF: 36.2
Time prior to 1st pass: 36.2
Grid integrated density: 87.997936415855
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.25 62245950
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -625.9576452493 -1.32D+03 8.56D+01 4.51D+00 75.9
d= 0,ls=0.0,diis 2 -620.3376127156 5.62D+00 7.48D+00 3.52D+01 126.0
d= 0,ls=0.0,diis 3 -622.5306808899 -2.19D+00 1.21D+00 1.58D+01 176.5
d= 0,ls=0.5,diis 4 -623.3881389350 -8.57D-01 2.03D-01 1.10D+01 227.1
d= 0,ls=0.5,diis 5 -623.4031501115 -1.50D-02 3.00D-01 1.09D+01 276.0
Resetting Diis
d= 0,ls=0.5,diis 6 -623.4162827683 -1.31D-02 8.23D-01 1.09D+01 324.7
d= 0,ls=0.5,diis 7 -623.4354072536 -1.91D-02 9.30D+01 1.08D+01 374.3
d= 0,ls=0.5,diis 8 -626.3345684354 -2.90D+00 5.18D-03 3.08D+00 416.7
d= 0,ls=0.5,diis 9 -626.6416763669 -3.07D-01 1.83D-03 1.02D-01 458.9
d= 0,ls=0.5,diis 10 -626.6538063674 -1.21D-02 6.32D-04 1.66D-02 500.9
d= 0,ls=0.5,diis 11 -626.6563576359 -2.55D-03 2.93D-04 3.42D-03 542.9
d= 0,ls=0.5,diis 12 -626.6572182703 -8.61D-04 1.77D-04 1.00D-03 585.0
d= 0,ls=0.5,diis 13 -626.6576181772 -4.00D-04 1.13D-04 4.25D-04 628.2
d= 0,ls=0.5,diis 14 -626.6578380819 -2.20D-04 6.90D-05 2.17D-04 671.3
d= 0,ls=0.5,diis 15 -626.6579671856 -1.29D-04 4.98D-05 1.16D-04 714.5
d= 0,ls=0.5,diis 16 -626.6580422650 -7.51D-05 3.30D-05 8.18D-05 757.2
d= 0,ls=0.5,diis 17 -626.6580865286 -4.43D-05 2.45D-05 5.56D-05 799.8
d= 0,ls=0.5,diis 18 -626.6581125979 -2.61D-05 1.72D-05 3.88D-05 842.3
d= 0,ls=0.5,diis 19 -626.6581282878 -1.57D-05 1.23D-05 2.35D-05 884.8
d= 0,ls=0.5,diis 20 -626.6581372452 -8.96D-06 8.90D-06 1.52D-05 927.6
d= 0,ls=0.5,diis 21 -626.6581421908 -4.95D-06 6.53D-06 1.10D-05 969.7
d= 0,ls=0.5,diis 22 -626.6581452211 -3.03D-06 4.86D-06 7.18D-06 1011.8
d= 0,ls=0.5,diis 23 -626.6581470547 -1.83D-06 3.67D-06 4.52D-06 1053.6
d= 0,ls=0.5,diis 24 -626.6581480426 -9.88D-07 2.67D-06 3.33D-06 1096.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.24 62242518
Stack Space remaining (MW): 62.26 62256580
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -626.6830251115 -2.49D-02 1.35D-03 2.01D-02 1180.5
d= 0,ls=0.5,diis 2 -626.6884706893 -5.45D-03 6.89D-04 7.03D-03 1224.8
d= 0,ls=0.5,diis 3 -626.6900840827 -1.61D-03 3.91D-04 1.70D-03 1267.4
d= 0,ls=0.5,diis 4 -626.6906925729 -6.08D-04 1.87D-04 5.59D-04 1312.6
d= 0,ls=0.5,diis 5 -626.6909831822 -2.91D-04 9.97D-05 2.64D-04 1358.4
d= 0,ls=0.5,diis 6 -626.6911294440 -1.46D-04 6.67D-05 1.26D-04 1403.6
d= 0,ls=0.5,diis 7 -626.6912068705 -7.74D-05 4.57D-05 7.17D-05 1445.2
d= 0,ls=0.5,diis 8 -626.6912496143 -4.27D-05 3.25D-05 3.86D-05 1488.6
d= 0,ls=0.5,diis 9 -626.6912721825 -2.26D-05 2.17D-05 3.03D-05 1532.6
d= 0,ls=0.5,diis 10 -626.6912853534 -1.32D-05 1.45D-05 1.98D-05 1576.8
d= 0,ls=0.5,diis 11 -626.6912927605 -7.41D-06 9.64D-06 1.46D-05 1620.8
d= 0,ls=0.5,diis 12 -626.6912972889 -4.53D-06 6.06D-06 9.08D-06 1664.8
d= 0,ls=0.5,diis 13 -626.6912999368 -2.65D-06 4.27D-06 5.30D-06 1708.9
d= 0,ls=0.5,diis 14 -626.6913013073 -1.37D-06 3.13D-06 4.06D-06 1753.1
d= 0,ls=0.5,diis 15 -626.6913021487 -8.41D-07 2.31D-06 2.92D-06 1797.1
Total DFT energy = -626.691302686963
One electron energy = -2238.657751794660
Coulomb energy = 995.834535195662
Exchange-Corr. energy = -81.893783511451
Nuclear repulsion energy = 698.393155105597
COSMO energy = -0.367457682111
Numeric. integr. density = 88.000040173198
Total iterative time = 1800.0s
COSMO solvation results
-----------------------
gas phase energy = -626.658148666009
sol phase energy = -626.691302686963
(electrostatic) solvation energy = 0.033154020954 ( 20.80 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.919530D+01
MO Center= -1.2D+00, -6.0D-02, 1.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 0.551339 2 O s 29 0.469530 2 O s
37 -0.026024 2 O s
Vector 2 Occ=2.000000D+00 E=-1.916939D+01
MO Center= -4.8D-01, 2.4D+00, 1.3D+00, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.551246 13 O s 292 0.469612 13 O s
277 -0.036302 12 N s 304 0.026263 13 O s
Vector 3 Occ=2.000000D+00 E=-1.916856D+01
MO Center= 7.5D-01, 2.8D+00, -5.1D-01, r^2= 1.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
318 0.551249 14 O s 319 0.469620 14 O s
277 -0.031329 12 N s
Vector 4 Occ=2.000000D+00 E=-1.913762D+01
MO Center= 1.6D+00, -1.5D+00, -2.7D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
237 0.551303 11 O s 238 0.469625 11 O s
Vector 5 Occ=2.000000D+00 E=-1.456584D+01
MO Center= 1.3D-01, 2.0D+00, 2.5D-01, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
264 0.557533 12 N s 265 0.465544 12 N s
Vector 6 Occ=2.000000D+00 E=-1.029424D+01
MO Center= -4.9D-01, -3.7D-01, 6.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.563024 3 C s 56 0.462934 3 C s
Vector 7 Occ=2.000000D+00 E=-1.028755D+01
MO Center= 9.9D-01, -1.2D+00, -1.7D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
156 0.563014 8 C s 157 0.463015 8 C s
118 0.028408 5 C s
Vector 8 Occ=2.000000D+00 E=-1.024722D+01
MO Center= 1.5D-01, 5.9D-01, -9.2D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
82 0.562926 4 C s 83 0.463015 4 C s
Vector 9 Occ=2.000000D+00 E=-1.023173D+01
MO Center= -1.9D+00, -1.1D+00, 2.5D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.563018 1 C s 2 0.463061 1 C s
Vector 10 Occ=2.000000D+00 E=-1.022218D+01
MO Center= -4.0D-01, -1.8D+00, 2.0D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
210 0.562659 10 C s 211 0.462901 10 C s
Vector 11 Occ=2.000000D+00 E=-1.020703D+01
MO Center= 2.8D-01, -2.2D+00, -8.9D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
183 0.562634 9 C s 184 0.462920 9 C s
Vector 12 Occ=2.000000D+00 E=-1.020475D+01
MO Center= 9.3D-01, 2.7D-01, -1.3D+00, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 0.562944 5 C s 110 0.462921 5 C s
Vector 13 Occ=2.000000D+00 E=-1.245265D+00
MO Center= 1.2D-01, 2.3D+00, 3.3D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.408190 12 N s 296 0.270135 13 O s
323 0.260620 14 O s 277 0.204169 12 N s
300 0.199210 13 O s 327 0.188292 14 O s
265 -0.143971 12 N s 273 0.144146 12 N s
292 -0.095526 13 O s 264 -0.091870 12 N s
Vector 14 Occ=2.000000D+00 E=-1.111209D+00
MO Center= -1.1D+00, -2.1D-01, 1.6D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
33 0.492828 2 O s 37 0.440862 2 O s
60 0.185092 3 C s 29 -0.173465 2 O s
6 0.119377 1 C s 28 -0.108496 2 O s
67 -0.104655 3 C pz 41 0.081169 2 O s
118 0.078534 5 C s 192 0.073822 9 C s
Vector 15 Occ=2.000000D+00 E=-1.073718D+00
MO Center= 1.4D+00, -1.3D+00, -2.3D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 0.475237 11 O s 246 0.367127 11 O s
161 0.259754 8 C s 238 -0.166491 11 O s
169 0.113437 8 C s 237 -0.104167 11 O s
157 -0.099677 8 C s 245 0.089356 11 O pz
164 -0.078515 8 C pz 160 -0.069606 8 C pz
Vector 16 Occ=2.000000D+00 E=-1.070914D+00
MO Center= 1.5D-01, 2.2D+00, 2.7D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 0.354004 13 O s 323 -0.354973 14 O s
300 0.296880 13 O s 327 -0.297047 14 O s
272 0.167059 12 N pz 292 -0.123184 13 O s
319 0.123568 14 O s 268 0.117307 12 N pz
270 -0.116146 12 N px 304 -0.086823 13 O s
Vector 17 Occ=2.000000D+00 E=-8.900538D-01
MO Center= 5.3D-02, -8.9D-02, -9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
87 0.287646 4 C s 60 0.214654 3 C s
91 0.193843 4 C s 215 0.176080 10 C s
114 0.170558 5 C s 277 -0.168099 12 N s
188 0.142617 9 C s 169 0.124687 8 C s
83 -0.110300 4 C s 37 -0.105144 2 O s
Vector 18 Occ=2.000000D+00 E=-8.247478D-01
MO Center= 5.9D-02, -5.5D-01, -2.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.273993 10 C s 188 0.271356 9 C s
87 -0.205640 4 C s 277 0.193450 12 N s
273 -0.145281 12 N s 219 0.139042 10 C s
271 0.134945 12 N py 269 -0.121154 12 N s
323 0.116680 14 O s 327 0.114952 14 O s
Vector 19 Occ=2.000000D+00 E=-7.766086D-01
MO Center= -2.6D-01, -3.6D-01, 3.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.264074 5 C s 60 -0.245074 3 C s
6 0.239130 1 C s 161 0.133058 8 C s
64 -0.122669 3 C s 36 0.117204 2 O pz
165 0.114674 8 C s 242 -0.107224 11 O s
110 -0.100727 5 C s 118 0.098244 5 C s
Vector 20 Occ=2.000000D+00 E=-7.420901D-01
MO Center= -5.1D-02, 1.8D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.235479 5 C s 269 -0.200978 12 N s
6 -0.196468 1 C s 273 -0.189652 12 N s
300 0.142578 13 O s 296 0.139150 13 O s
327 0.137484 14 O s 118 0.135228 5 C s
323 0.134726 14 O s 271 0.128372 12 N py
Vector 21 Occ=2.000000D+00 E=-7.022461D-01
MO Center= -4.5D-01, -9.6D-01, 4.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 -0.229394 9 C s 6 0.228079 1 C s
10 0.163021 1 C s 60 0.160692 3 C s
192 -0.161107 9 C s 37 -0.158048 2 O s
33 -0.152163 2 O s 161 -0.136096 8 C s
219 0.130472 10 C s 64 0.115044 3 C s
Vector 22 Occ=2.000000D+00 E=-6.470123D-01
MO Center= -4.9D-02, -5.6D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
215 0.227509 10 C s 114 0.144281 5 C s
87 -0.137010 4 C s 6 -0.125559 1 C s
62 -0.122977 3 C py 327 -0.122081 14 O s
219 0.118541 10 C s 269 0.115556 12 N s
323 -0.115026 14 O s 386 0.110359 19 H s
Vector 23 Occ=2.000000D+00 E=-6.052249D-01
MO Center= 9.6D-02, 7.8D-01, 3.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.239967 13 O s 269 -0.211803 12 N s
296 0.209567 13 O s 327 0.197894 14 O s
161 -0.189041 8 C s 323 0.169938 14 O s
273 -0.168225 12 N s 196 0.164048 9 C s
124 0.153014 5 C py 171 0.139321 8 C py
Vector 24 Occ=2.000000D+00 E=-5.719641D-01
MO Center= -7.1D-01, -1.7D-01, 1.0D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 0.234389 8 C s 36 -0.169736 2 O pz
10 0.148242 1 C s 37 -0.138749 2 O s
8 -0.133709 1 C py 33 -0.124665 2 O s
40 -0.125060 2 O pz 271 -0.123789 12 N py
327 0.121919 14 O s 63 0.118953 3 C pz
Vector 25 Occ=2.000000D+00 E=-5.551912D-01
MO Center= 1.3D-01, 2.0D+00, 2.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 0.267777 12 N px 272 0.177849 12 N pz
266 0.175314 12 N px 274 0.166642 12 N px
297 0.142808 13 O px 324 0.140944 14 O px
268 0.116437 12 N pz 276 0.111016 12 N pz
301 0.107679 13 O px 328 0.107555 14 O px
Vector 26 Occ=2.000000D+00 E=-5.493600D-01
MO Center= -2.0D-01, 3.1D-02, 3.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.209391 13 O s 296 0.171308 13 O s
62 -0.152725 3 C py 161 0.133496 8 C s
299 0.127697 13 O pz 217 0.119453 10 C py
272 -0.114800 12 N pz 58 -0.103824 3 C py
271 -0.096881 12 N py 295 0.090006 13 O pz
Vector 27 Occ=2.000000D+00 E=-5.427188D-01
MO Center= 3.2D-01, 1.1D+00, -2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
327 0.249723 14 O s 323 0.200735 14 O s
122 -0.164942 5 C s 196 0.165343 9 C s
171 0.164160 8 C py 271 -0.137412 12 N py
300 -0.128705 13 O s 326 -0.120687 14 O pz
124 0.118620 5 C py 161 0.119021 8 C s
Vector 28 Occ=2.000000D+00 E=-5.198501D-01
MO Center= 1.6D-01, 1.9D-01, -1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 0.152369 13 O s 163 0.132166 8 C py
327 -0.132363 14 O s 272 -0.129548 12 N pz
196 0.121863 9 C s 171 0.120526 8 C py
35 0.118864 2 O py 299 0.119339 13 O pz
116 -0.106740 5 C py 244 0.103586 11 O py
Vector 29 Occ=2.000000D+00 E=-4.943647D-01
MO Center= -1.1D+00, -5.3D-01, 1.6D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.202728 2 O px 38 0.173551 2 O px
7 0.162139 1 C px 30 0.137871 2 O px
36 0.136988 2 O pz 40 0.117373 2 O pz
3 0.113922 1 C px 356 0.112140 16 H s
366 -0.112180 17 H s 9 0.109321 1 C pz
Vector 30 Occ=2.000000D+00 E=-4.900685D-01
MO Center= 5.8D-01, -1.6D+00, -1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 0.237169 11 O s 245 -0.187814 11 O pz
242 0.176245 11 O s 190 0.146887 9 C py
241 -0.134136 11 O pz 249 -0.132233 11 O pz
164 0.128871 8 C pz 243 0.118134 11 O px
386 -0.108748 19 H s 186 0.103838 9 C py
Vector 31 Occ=2.000000D+00 E=-4.738631D-01
MO Center= 7.2D-01, -2.9D-01, -1.1D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
115 0.172575 5 C px 147 -0.138462 7 H s
162 0.139096 8 C px 137 0.137620 6 H s
111 0.122345 5 C px 243 0.122932 11 O px
117 0.117023 5 C pz 247 0.104132 11 O px
119 0.094461 5 C px 146 -0.094913 7 H s
Vector 32 Occ=2.000000D+00 E=-4.616242D-01
MO Center= -1.9D-01, -5.5D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
217 0.149456 10 C py 87 -0.131272 4 C s
116 0.128898 5 C py 60 0.127092 3 C s
346 0.119240 15 H s 9 0.107030 1 C pz
117 -0.106634 5 C pz 213 0.105127 10 C py
386 -0.100271 19 H s 62 -0.096577 3 C py
Vector 33 Occ=2.000000D+00 E=-4.500198D-01
MO Center= -4.2D-01, -8.2D-01, 4.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.194438 2 O py 39 0.170385 2 O py
31 0.133289 2 O py 9 0.130623 1 C pz
117 0.109556 5 C pz 90 -0.105319 4 C pz
346 0.104160 15 H s 163 -0.103580 8 C py
190 0.099759 9 C py 386 0.098674 19 H s
Vector 34 Occ=2.000000D+00 E=-4.385209D-01
MO Center= 3.4D-01, -1.4D+00, -8.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
245 -0.175285 11 O pz 246 0.166093 11 O s
218 0.161568 10 C pz 164 0.134911 8 C pz
191 -0.133674 9 C pz 241 -0.125054 11 O pz
214 0.117307 10 C pz 249 -0.116000 11 O pz
216 -0.111126 10 C px 243 0.108774 11 O px
Vector 35 Occ=2.000000D+00 E=-4.082401D-01
MO Center= -2.7D-02, -7.9D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 0.141184 8 C py 190 -0.134908 9 C py
346 0.129549 15 H s 196 0.128093 9 C s
122 -0.126693 5 C s 244 0.124428 11 O py
163 0.120713 8 C py 376 0.116125 18 H s
90 -0.110876 4 C pz 248 0.110346 11 O py
Vector 36 Occ=2.000000D+00 E=-3.990435D-01
MO Center= 6.9D-01, -8.0D-01, -1.2D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.218709 11 O px 247 0.190883 11 O px
239 0.149159 11 O px 245 0.147812 11 O pz
162 0.135316 8 C px 249 0.129205 11 O pz
115 -0.103922 5 C px 241 0.100802 11 O pz
158 0.091880 8 C px 164 0.091556 8 C pz
Vector 37 Occ=2.000000D+00 E=-3.905538D-01
MO Center= -5.3D-01, -7.1D-01, 6.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 -0.143110 3 C px 7 0.141696 1 C px
356 0.130357 16 H s 366 -0.130496 17 H s
34 -0.117300 2 O px 38 -0.109398 2 O px
115 0.108493 5 C px 3 0.103351 1 C px
137 0.102598 6 H s 147 -0.102482 7 H s
Vector 38 Occ=2.000000D+00 E=-3.697110D-01
MO Center= -9.3D-01, -1.3D-01, 1.4D+00, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.232725 2 O py 39 0.207983 2 O py
31 0.160631 2 O py 298 -0.161146 13 O py
8 -0.158689 1 C py 302 -0.147155 13 O py
37 0.144617 2 O s 346 -0.132180 15 H s
66 -0.120689 3 C py 4 -0.112392 1 C py
Vector 39 Occ=2.000000D+00 E=-3.362508D-01
MO Center= 1.4D-01, 2.4D+00, 3.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 -0.258678 14 O px 297 0.254572 13 O px
328 -0.237464 14 O px 301 0.233131 13 O px
320 -0.177820 14 O px 293 0.174969 13 O px
326 -0.173273 14 O pz 299 0.169685 13 O pz
330 -0.159239 14 O pz 303 0.155708 13 O pz
Vector 40 Occ=2.000000D+00 E=-3.313293D-01
MO Center= 2.2D-01, 2.0D+00, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.299011 14 O py 329 0.275619 14 O py
277 0.221219 12 N s 321 0.210006 14 O py
298 0.175100 13 O py 302 0.159097 13 O py
169 -0.145589 8 C s 330 0.144370 14 O pz
326 0.141548 14 O pz 294 0.124961 13 O py
Vector 41 Occ=2.000000D+00 E=-3.212504D-01
MO Center= -3.2D-01, -1.3D+00, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.193103 2 O px 216 -0.182236 10 C px
38 0.180949 2 O px 189 -0.163915 9 C px
220 -0.134912 10 C px 30 0.131821 2 O px
36 0.130194 2 O pz 193 -0.130464 9 C px
218 -0.122786 10 C pz 40 0.121891 2 O pz
Vector 42 Occ=2.000000D+00 E=-3.155879D-01
MO Center= 5.0D-02, 1.8D+00, 3.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
298 0.291683 13 O py 302 0.284597 13 O py
294 0.201853 13 O py 326 -0.185861 14 O pz
124 0.178777 5 C py 196 0.177460 9 C s
171 0.165345 8 C py 330 -0.161465 14 O pz
329 -0.152407 14 O py 325 -0.138421 14 O py
Vector 43 Occ=2.000000D+00 E=-2.849445D-01
MO Center= 1.1D+00, -9.9D-01, -1.9D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
244 0.331260 11 O py 248 0.323532 11 O py
240 0.231245 11 O py 167 -0.186589 8 C py
116 0.143402 5 C py 298 -0.116941 13 O py
302 -0.112398 13 O py 252 0.105132 11 O py
163 -0.104562 8 C py 277 -0.104611 12 N s
Vector 44 Occ=2.000000D+00 E=-2.598481D-01
MO Center= 1.7D-02, 7.0D-02, -9.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.221178 4 C px 92 0.195929 4 C px
90 0.148915 4 C pz 34 -0.144702 2 O px
84 0.145106 4 C px 38 -0.141574 2 O px
94 0.132242 4 C pz 189 -0.118136 9 C px
61 0.107904 3 C px 30 -0.099068 2 O px
Vector 45 Occ=0.000000D+00 E=-1.255711D-01
MO Center= 1.3D-01, 1.2D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.192155 12 N px 270 0.167734 12 N px
65 -0.157921 3 C px 193 0.152025 9 C px
301 -0.150174 13 O px 61 -0.141999 3 C px
328 -0.141128 14 O px 139 -0.136846 6 H s
149 0.136629 7 H s 297 -0.134843 13 O px
Vector 46 Occ=0.000000D+00 E=-7.129902D-02
MO Center= 3.2D-01, 2.1D-01, -4.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
274 0.249981 12 N px 166 -0.217548 8 C px
270 0.209408 12 N px 220 0.197982 10 C px
138 0.181483 6 H s 148 -0.181640 7 H s
278 0.180974 12 N px 224 0.178992 10 C px
276 0.165795 12 N pz 216 0.160639 10 C px
Vector 47 Occ=0.000000D+00 E=-7.914947D-03
MO Center= -3.4D-01, -8.6D-01, 3.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.316847 8 C s 14 2.233244 1 C s
378 -1.529288 18 H s 124 1.284445 5 C py
171 1.257401 8 C py 196 1.247356 9 C s
149 -1.225483 7 H s 139 -1.213873 6 H s
198 -1.105383 9 C py 348 -0.885913 15 H s
Vector 48 Occ=0.000000D+00 E=-1.957897D-03
MO Center= 4.6D-01, -4.7D-01, -7.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -1.139754 6 H s 149 1.131643 7 H s
123 1.050741 5 C px 96 -0.906153 4 C px
125 0.704390 5 C pz 98 -0.602522 4 C pz
69 0.529973 3 C px 71 0.341864 3 C pz
166 0.323839 8 C px 92 -0.276674 4 C px
Vector 49 Occ=0.000000D+00 E= 5.480950D-03
MO Center= -5.8D-01, -6.7D-01, 6.9D-01, r^2= 2.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.029556 1 C s 122 -2.085383 5 C s
139 1.584035 6 H s 149 1.585907 7 H s
348 -1.281753 15 H s 169 -1.128639 8 C s
388 -1.133367 19 H s 71 -1.016967 3 C pz
225 -1.008916 10 C py 277 0.998127 12 N s
Vector 50 Occ=0.000000D+00 E= 1.268982D-02
MO Center= -4.4D-01, -1.8D+00, 2.6D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.227225 8 C s 378 -3.063639 18 H s
198 -2.730029 9 C py 223 -2.081477 10 C s
71 -1.942947 3 C pz 98 1.560561 4 C pz
97 1.435459 4 C py 172 1.438191 8 C pz
348 1.437191 15 H s 388 -1.376523 19 H s
Vector 51 Occ=0.000000D+00 E= 2.649093D-02
MO Center= -4.0D-01, -8.8D-01, 3.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 3.928966 12 N s 97 -3.423110 4 C py
122 -2.847023 5 C s 196 2.361310 9 C s
378 -2.301416 18 H s 95 -1.984135 4 C s
171 1.912932 8 C py 124 1.726684 5 C py
14 -1.582632 1 C s 199 -1.417633 9 C pz
Vector 52 Occ=0.000000D+00 E= 2.749396D-02
MO Center= 9.0D-02, -4.5D-01, -2.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.917472 6 H s 149 -2.876822 7 H s
123 -2.148472 5 C px 358 1.699980 16 H s
368 -1.705506 17 H s 125 -1.411782 5 C pz
96 1.018434 4 C px 170 0.774539 8 C px
98 0.706900 4 C pz 172 0.484868 8 C pz
Vector 53 Occ=0.000000D+00 E= 3.289753D-02
MO Center= -5.5D-01, -1.3D+00, 5.4D-01, r^2= 2.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.641746 8 C s 223 -4.558900 10 C s
388 3.953989 19 H s 348 -3.803038 15 H s
198 -3.738680 9 C py 378 -3.176892 18 H s
70 -2.727922 3 C py 172 2.626376 8 C pz
225 2.613154 10 C py 97 2.545856 4 C py
Vector 54 Occ=0.000000D+00 E= 4.082784D-02
MO Center= -6.2D-01, -1.1D+00, 6.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 -2.775981 16 H s 368 2.769011 17 H s
139 2.578958 6 H s 149 -2.582583 7 H s
123 -1.634112 5 C px 125 -1.118328 5 C pz
170 0.790958 8 C px 15 0.711326 1 C px
197 -0.588683 9 C px 172 0.543530 8 C pz
Vector 55 Occ=0.000000D+00 E= 4.341180D-02
MO Center= -2.4D-01, -4.0D-01, 2.5D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -4.319673 10 C s 14 3.997568 1 C s
169 3.373982 8 C s 196 -3.286336 9 C s
348 2.441683 15 H s 71 -2.035430 3 C pz
368 -1.989454 17 H s 358 -1.965570 16 H s
378 1.886459 18 H s 199 1.728569 9 C pz
Vector 56 Occ=0.000000D+00 E= 6.440023D-02
MO Center= -3.8D-01, -4.1D-01, 4.7D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 6.700420 5 C s 171 -5.195985 8 C py
95 5.144681 4 C s 124 -4.503802 5 C py
196 -4.121300 9 C s 14 -3.860536 1 C s
97 3.443373 4 C py 388 -3.441957 19 H s
277 -3.312661 12 N s 169 -3.258770 8 C s
Vector 57 Occ=0.000000D+00 E= 6.820193D-02
MO Center= -8.9D-02, -8.3D-01, -5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 2.001208 16 H s 368 -1.894159 17 H s
96 -1.812205 4 C px 15 -1.264913 1 C px
197 1.266279 9 C px 98 -1.208719 4 C pz
123 1.137201 5 C px 69 1.012500 3 C px
139 -0.976960 6 H s 149 0.960301 7 H s
Vector 58 Occ=0.000000D+00 E= 7.005118D-02
MO Center= -1.9D-01, -2.6D-01, 2.3D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 6.754644 8 C s 223 -4.840572 10 C s
198 -4.100611 9 C py 388 3.551467 19 H s
277 -3.469738 12 N s 225 3.058328 10 C py
172 2.718182 8 C pz 348 2.679030 15 H s
378 -2.620012 18 H s 196 -2.546500 9 C s
Vector 59 Occ=0.000000D+00 E= 7.549183D-02
MO Center= 2.2D-01, -6.5D-01, -4.6D-01, r^2= 2.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 7.966225 19 H s 169 -4.873711 8 C s
378 -4.359074 18 H s 14 4.237584 1 C s
226 -4.146494 10 C pz 225 3.879617 10 C py
224 3.383610 10 C px 98 -3.345079 4 C pz
172 -3.193219 8 C pz 304 -3.127086 13 O s
Vector 60 Occ=0.000000D+00 E= 8.132160D-02
MO Center= -7.1D-01, -1.1D+00, 8.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 -1.286824 10 C px 15 1.190513 1 C px
226 -0.891375 10 C pz 17 0.801444 1 C pz
170 -0.766638 8 C px 123 0.707752 5 C px
69 0.660979 3 C px 358 -0.628925 16 H s
368 0.604970 17 H s 172 -0.518044 8 C pz
Vector 61 Occ=0.000000D+00 E= 9.557747D-02
MO Center= -2.2D-01, -8.0D-01, 1.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 3.439129 16 H s 368 -3.393011 17 H s
15 -2.022991 1 C px 17 -1.355818 1 C pz
123 1.255072 5 C px 170 -1.256702 8 C px
149 -1.125585 7 H s 139 1.079816 6 H s
96 -1.057418 4 C px 172 -0.825960 8 C pz
Vector 62 Occ=0.000000D+00 E= 9.805444D-02
MO Center= -6.3D-01, -1.0D+00, 7.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 8.210920 19 H s 14 -5.744870 1 C s
226 -4.329971 10 C pz 225 4.298217 10 C py
71 3.603772 3 C pz 224 3.573419 10 C px
169 -3.524626 8 C s 348 3.375172 15 H s
223 -2.736692 10 C s 196 -2.620255 9 C s
Vector 63 Occ=0.000000D+00 E= 1.036345D-01
MO Center= 3.0D-01, -1.3D-01, -4.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.347850 8 C s 223 -6.527977 10 C s
277 5.971155 12 N s 171 -3.853794 8 C py
378 -3.662078 18 H s 331 -3.506809 14 O s
196 -3.224491 9 C s 198 -3.096587 9 C py
70 -2.608486 3 C py 97 -2.516598 4 C py
Vector 64 Occ=0.000000D+00 E= 1.090207D-01
MO Center= 2.4D-01, -4.8D-01, -4.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 2.191625 8 C px 172 1.449774 8 C pz
197 -1.267245 9 C px 123 -1.033926 5 C px
149 -1.005177 7 H s 139 0.971259 6 H s
199 -0.876269 9 C pz 15 0.749203 1 C px
125 -0.679255 5 C pz 357 -0.535556 16 H s
Vector 65 Occ=0.000000D+00 E= 1.105644D-01
MO Center= -6.9D-01, -1.0D+00, 8.2D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.869082 1 C s 277 -5.391601 12 N s
95 3.429319 4 C s 122 2.732530 5 C s
358 -2.709804 16 H s 368 -2.697806 17 H s
169 -2.676230 8 C s 171 -2.368403 8 C py
70 2.319831 3 C py 304 2.252799 13 O s
Vector 66 Occ=0.000000D+00 E= 1.200811D-01
MO Center= 1.1D+00, 6.0D-01, -1.4D+00, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.909589 8 C s 124 9.560626 5 C py
171 8.982891 8 C py 196 8.787244 9 C s
139 -5.560177 6 H s 149 -5.547425 7 H s
14 -5.298547 1 C s 71 3.981992 3 C pz
388 3.552520 19 H s 69 -2.797076 3 C px
Vector 67 Occ=0.000000D+00 E= 1.242289D-01
MO Center= -4.8D-01, -2.2D+00, 2.1D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 7.702584 9 C py 378 7.054949 18 H s
14 6.445556 1 C s 169 -5.293541 8 C s
122 -2.734934 5 C s 368 -2.740710 17 H s
358 -2.717726 16 H s 71 2.671300 3 C pz
70 2.252186 3 C py 95 -2.052701 4 C s
Vector 68 Occ=0.000000D+00 E= 1.268983D-01
MO Center= -4.6D-01, -3.3D-01, 6.1D-01, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 8.883652 9 C s 171 8.305901 8 C py
277 7.961483 12 N s 122 -7.597853 5 C s
14 5.591186 1 C s 97 -5.336072 4 C py
199 -5.248801 9 C pz 95 -5.069720 4 C s
124 4.399313 5 C py 98 3.796133 4 C pz
Vector 69 Occ=0.000000D+00 E= 1.319738D-01
MO Center= 2.2D-01, -1.0D+00, -5.7D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 11.883368 8 C s 122 -8.803322 5 C s
171 8.674714 8 C py 98 7.171344 4 C pz
196 6.153893 9 C s 96 -4.667667 4 C px
71 -4.615735 3 C pz 125 4.371966 5 C pz
95 -4.248442 4 C s 304 3.728321 13 O s
Vector 70 Occ=0.000000D+00 E= 1.360197D-01
MO Center= 3.0D-01, -7.0D-01, -6.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
149 -3.945583 7 H s 139 3.885804 6 H s
123 -3.427545 5 C px 69 -2.269327 3 C px
96 2.146220 4 C px 125 -1.910856 5 C pz
197 1.773475 9 C px 98 1.512752 4 C pz
71 -1.433148 3 C pz 368 1.414890 17 H s
Vector 71 Occ=0.000000D+00 E= 1.368833D-01
MO Center= -9.0D-01, -4.0D-01, 1.2D+00, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 12.531708 8 C s 171 8.017748 8 C py
348 -6.478072 15 H s 70 -5.222412 3 C py
95 -5.182064 4 C s 388 4.985541 19 H s
125 4.880629 5 C pz 124 4.557162 5 C py
122 -4.345611 5 C s 223 -3.955409 10 C s
Vector 72 Occ=0.000000D+00 E= 1.416667D-01
MO Center= 1.9D-01, -2.2D-01, -3.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 6.592822 5 C px 96 -5.038421 4 C px
125 4.470414 5 C pz 170 -4.099136 8 C px
98 -3.315454 4 C pz 172 -2.782349 8 C pz
197 2.577297 9 C px 69 2.559997 3 C px
368 2.540773 17 H s 358 -2.514693 16 H s
Vector 73 Occ=0.000000D+00 E= 1.433408D-01
MO Center= -6.1D-02, -4.7D-01, -2.9D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.962856 8 C s 223 -13.371271 10 C s
124 7.054207 5 C py 199 6.420170 9 C pz
95 -5.301239 4 C s 97 -5.075593 4 C py
388 -4.982263 19 H s 196 -4.905972 9 C s
125 4.679294 5 C pz 197 -4.528050 9 C px
Vector 74 Occ=0.000000D+00 E= 1.469545D-01
MO Center= -2.4D-01, -1.6D+00, 2.8D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.542470 8 C s 223 -14.536603 10 C s
196 -9.606892 9 C s 388 9.074326 19 H s
198 -8.992935 9 C py 171 -8.007243 8 C py
378 -7.598881 18 H s 277 -7.271772 12 N s
225 6.445816 10 C py 97 6.062799 4 C py
Vector 75 Occ=0.000000D+00 E= 1.542400D-01
MO Center= -2.8D-01, -7.3D-01, 5.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.826641 1 C s 71 -6.465933 3 C pz
277 -5.912605 12 N s 196 -5.879119 9 C s
97 5.685492 4 C py 223 -5.511570 10 C s
123 5.104305 5 C px 139 -4.169983 6 H s
17 -3.982813 1 C pz 124 -3.845003 5 C py
Vector 76 Occ=0.000000D+00 E= 1.543371D-01
MO Center= -6.4D-01, -5.2D-01, 5.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.018518 1 C s 277 -7.880644 12 N s
97 7.750962 4 C py 196 -7.768679 9 C s
71 -7.587299 3 C pz 223 -7.275941 10 C s
125 -6.892717 5 C pz 69 5.724709 3 C px
171 -4.802394 8 C py 169 4.555922 8 C s
Vector 77 Occ=0.000000D+00 E= 1.655565D-01
MO Center= -7.2D-02, -4.0D-01, 2.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -16.889231 8 C py 122 16.106149 5 C s
196 -14.603719 9 C s 169 -13.900901 8 C s
124 -11.383082 5 C py 95 10.483807 4 C s
98 -10.482515 4 C pz 96 8.218913 4 C px
97 8.184317 4 C py 225 8.178935 10 C py
Vector 78 Occ=0.000000D+00 E= 1.708473D-01
MO Center= -5.5D-01, -4.0D-01, 7.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
368 -4.126441 17 H s 358 4.087544 16 H s
69 3.877674 3 C px 139 3.080373 6 H s
149 -3.049819 7 H s 224 -2.925521 10 C px
71 2.775388 3 C pz 15 -2.400103 1 C px
226 -2.085264 10 C pz 197 1.690757 9 C px
Vector 79 Occ=0.000000D+00 E= 1.753440D-01
MO Center= -5.5D-01, -1.7D+00, 4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
388 15.099711 19 H s 169 -9.028231 8 C s
225 9.068763 10 C py 226 -7.859686 10 C pz
171 7.195390 8 C py 196 7.112737 9 C s
224 6.655669 10 C px 378 -6.246109 18 H s
277 5.691560 12 N s 122 -5.368674 5 C s
Vector 80 Occ=0.000000D+00 E= 1.804012D-01
MO Center= 2.9D-02, -1.1D+00, -2.9D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 40.450693 9 C s 171 36.616736 8 C py
122 -31.760582 5 C s 223 24.263573 10 C s
124 22.742124 5 C py 199 -19.759809 9 C pz
95 -17.253059 4 C s 125 16.224813 5 C pz
197 14.841780 9 C px 68 -13.890317 3 C s
Vector 81 Occ=0.000000D+00 E= 1.896594D-01
MO Center= -2.6D-01, 3.5D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.045285 8 C s 277 -13.627378 12 N s
97 11.918500 4 C py 70 -5.789003 3 C py
223 -4.668430 10 C s 98 4.546946 4 C pz
331 4.388286 14 O s 225 3.918518 10 C py
279 -3.006259 12 N py 171 2.670617 8 C py
Vector 82 Occ=0.000000D+00 E= 1.934420D-01
MO Center= -3.6D-02, 3.1D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.317838 4 C px 69 -5.373927 3 C px
98 4.238514 4 C pz 71 -3.629652 3 C pz
358 -3.277208 16 H s 368 3.263953 17 H s
224 3.220255 10 C px 123 -3.197989 5 C px
15 2.358348 1 C px 197 -2.125704 9 C px
Vector 83 Occ=0.000000D+00 E= 2.072517D-01
MO Center= 1.9D-01, -3.9D-01, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 46.096286 8 C s 223 -27.816656 10 C s
199 12.446019 9 C pz 196 -12.348407 9 C s
98 10.768169 4 C pz 14 9.081882 1 C s
277 -8.809895 12 N s 124 8.524466 5 C py
197 -8.461597 9 C px 71 -8.227288 3 C pz
Vector 84 Occ=0.000000D+00 E= 2.085324D-01
MO Center= 2.2D-01, -2.5D-01, -3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 45.511002 8 C s 223 -16.903421 10 C s
124 14.700687 5 C py 95 -13.321211 4 C s
171 12.092334 8 C py 125 11.593345 5 C pz
70 -11.204152 3 C py 98 8.329683 4 C pz
14 -7.967872 1 C s 122 -7.982502 5 C s
Vector 85 Occ=0.000000D+00 E= 2.094109D-01
MO Center= -8.2D-01, -1.8D+00, 7.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 5.747552 10 C px 69 -4.308674 3 C px
197 -4.147449 9 C px 169 -3.561822 8 C s
71 -3.465371 3 C pz 226 3.405225 10 C pz
199 -3.012221 9 C pz 96 2.846182 4 C px
170 2.515718 8 C px 125 -2.233380 5 C pz
Vector 86 Occ=0.000000D+00 E= 2.213740D-01
MO Center= -1.3D-01, 3.7D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.588688 8 C s 223 -17.287322 10 C s
277 15.472204 12 N s 71 -12.550995 3 C pz
97 -9.300159 4 C py 98 8.426612 4 C pz
69 7.987095 3 C px 226 7.224835 10 C pz
95 -7.114634 4 C s 96 -7.128103 4 C px
Vector 87 Occ=0.000000D+00 E= 2.260927D-01
MO Center= -4.3D-02, -5.0D-01, -3.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 25.362911 8 C s 223 -15.209032 10 C s
98 9.102924 4 C pz 71 -8.595757 3 C pz
122 -7.646718 5 C s 95 -7.072647 4 C s
124 5.922658 5 C py 70 -5.803546 3 C py
96 -5.807117 4 C px 225 5.237970 10 C py
Vector 88 Occ=0.000000D+00 E= 2.295755D-01
MO Center= 2.5D-01, 1.8D+00, 3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.322086 3 C px 71 2.333305 3 C pz
96 -1.820136 4 C px 98 -1.673857 4 C pz
332 1.166942 14 O px 305 -1.090496 13 O px
169 -0.984636 8 C s 170 0.920884 8 C px
226 -0.789303 10 C pz 334 0.760767 14 O pz
Vector 89 Occ=0.000000D+00 E= 2.316351D-01
MO Center= -2.0D-01, -3.9D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 30.613140 8 C s 223 -17.911495 10 C s
277 -12.898019 12 N s 196 -11.464440 9 C s
198 -9.580000 9 C py 71 -8.833159 3 C pz
97 8.072629 4 C py 199 7.281297 9 C pz
226 7.242165 10 C pz 98 7.175047 4 C pz
Vector 90 Occ=0.000000D+00 E= 2.400487D-01
MO Center= -3.2D-01, -6.4D-01, 3.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -19.027487 10 C s 14 18.670366 1 C s
196 -16.317770 9 C s 169 16.202166 8 C s
71 -15.006544 3 C pz 171 -11.565839 8 C py
277 -11.057756 12 N s 199 10.229726 9 C pz
69 9.952283 3 C px 197 -7.950579 9 C px
Vector 91 Occ=0.000000D+00 E= 2.500039D-01
MO Center= -4.1D-01, -8.7D-01, 5.5D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.936484 8 C s 223 -16.792480 10 C s
277 11.284891 12 N s 199 9.446421 9 C pz
226 -8.385321 10 C pz 198 -8.203163 9 C py
196 -7.917441 9 C s 197 -7.139453 9 C px
348 6.796991 15 H s 171 -6.228491 8 C py
Vector 92 Occ=0.000000D+00 E= 2.500476D-01
MO Center= 3.7D-01, 8.0D-01, -5.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 9.510477 4 C px 123 -8.859119 5 C px
69 -7.208386 3 C px 98 5.678269 4 C pz
125 -5.694932 5 C pz 224 4.639381 10 C px
71 -4.003915 3 C pz 197 -3.737788 9 C px
139 3.578954 6 H s 149 -3.323160 7 H s
Vector 93 Occ=0.000000D+00 E= 2.561357D-01
MO Center= 4.7D-01, -2.0D-01, -7.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 46.654389 9 C s 171 41.200219 8 C py
122 -31.637754 5 C s 124 30.109281 5 C py
223 26.025825 10 C s 199 -25.306209 9 C pz
125 22.628209 5 C pz 95 -20.894242 4 C s
197 18.198967 9 C px 68 -12.060709 3 C s
Vector 94 Occ=0.000000D+00 E= 2.801149D-01
MO Center= 1.2D+00, -3.7D-01, -1.7D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 8.091612 5 C px 170 -5.989527 8 C px
96 -5.741805 4 C px 125 5.346282 5 C pz
98 -4.043596 4 C pz 172 -3.595022 8 C pz
278 3.002777 12 N px 197 2.807012 9 C px
149 2.690918 7 H s 148 2.656542 7 H s
Vector 95 Occ=0.000000D+00 E= 2.810846D-01
MO Center= 5.3D-01, -9.9D-01, -1.1D+00, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.899731 8 C s 223 -12.088986 10 C s
196 -8.288363 9 C s 172 6.990356 8 C pz
277 6.359861 12 N s 199 5.367172 9 C pz
388 -4.832694 19 H s 197 -4.522480 9 C px
170 -4.309625 8 C px 41 -3.922347 2 O s
Vector 96 Occ=0.000000D+00 E= 2.820970D-01
MO Center= -4.8D-01, -6.5D-01, 6.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.324729 8 C s 223 -16.377765 10 C s
196 -9.343702 9 C s 225 8.953733 10 C py
198 -7.679883 9 C py 388 7.201551 19 H s
14 -7.085446 1 C s 199 6.543452 9 C pz
70 -5.872524 3 C py 197 -5.329870 9 C px
Vector 97 Occ=0.000000D+00 E= 2.920225D-01
MO Center= -6.1D-01, -4.8D-01, 8.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.661703 1 C s 198 -7.068653 9 C py
223 -7.024044 10 C s 196 -6.797941 9 C s
124 -6.494434 5 C py 97 6.183425 4 C py
71 -6.034067 3 C pz 171 -5.219352 8 C py
199 5.244254 9 C pz 17 -5.042811 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.945872D-01
MO Center= 3.8D-01, -6.0D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 28.301931 8 C s 124 12.646037 5 C py
223 -12.539397 10 C s 71 -9.273114 3 C pz
14 9.020586 1 C s 98 8.806681 4 C pz
122 -8.351849 5 C s 95 -7.284294 4 C s
96 -6.175804 4 C px 69 5.712215 3 C px
Vector 99 Occ=0.000000D+00 E= 3.023583D-01
MO Center= -1.1D-01, 6.3D-01, 3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 18.295351 8 C py 169 17.002245 8 C s
124 16.838288 5 C py 196 15.589074 9 C s
122 -14.290244 5 C s 125 13.120955 5 C pz
95 -12.606038 4 C s 280 9.630205 12 N pz
68 -7.425419 3 C s 304 -7.073493 13 O s
Vector 100 Occ=0.000000D+00 E= 3.031514D-01
MO Center= 9.4D-02, 1.7D-01, -1.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 4.561684 12 N px 171 -3.515132 8 C py
169 -3.061399 8 C s 124 -2.982628 5 C py
98 -2.749006 4 C pz 196 -2.650416 9 C s
122 2.547628 5 C s 172 2.356362 8 C pz
95 2.211347 4 C s 125 -1.894590 5 C pz
Vector 101 Occ=0.000000D+00 E= 3.062631D-01
MO Center= -3.7D-01, 1.1D+00, 8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 6.422146 4 C px 278 -5.262884 12 N px
69 -5.118596 3 C px 98 4.678218 4 C pz
71 -3.678492 3 C pz 280 -3.151050 12 N pz
42 2.314637 2 O px 358 2.025790 16 H s
368 -1.956141 17 H s 332 1.805089 14 O px
Vector 102 Occ=0.000000D+00 E= 3.187248D-01
MO Center= 4.1D-01, -1.6D-01, -6.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 21.104510 8 C s 122 -12.466083 5 C s
98 11.968033 4 C pz 171 10.982313 8 C py
124 8.918713 5 C py 95 -8.403727 4 C s
96 -8.039188 4 C px 196 7.290363 9 C s
71 -6.866220 3 C pz 223 -5.522302 10 C s
Vector 103 Occ=0.000000D+00 E= 3.235109D-01
MO Center= 7.9D-02, -9.8D-02, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
223 -13.056899 10 C s 14 12.970801 1 C s
196 -12.545591 9 C s 97 10.320089 4 C py
171 -9.568824 8 C py 70 -7.719051 3 C py
199 6.722884 9 C pz 279 -6.638578 12 N py
124 -6.202491 5 C py 225 6.033386 10 C py
Vector 104 Occ=0.000000D+00 E= 3.318222D-01
MO Center= 5.5D-02, -4.1D-01, -1.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 28.125929 5 C s 171 -26.916401 8 C py
196 -24.615905 9 C s 98 -18.536177 4 C pz
124 -15.502105 5 C py 71 15.277309 3 C pz
199 15.344044 9 C pz 96 13.607374 4 C px
95 13.483727 4 C s 169 -12.728973 8 C s
Vector 105 Occ=0.000000D+00 E= 3.383289D-01
MO Center= 3.1D-01, 2.2D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 23.477657 8 C s 223 -16.180594 10 C s
98 14.181754 4 C pz 96 -10.226758 4 C px
122 -9.125194 5 C s 280 -7.713838 12 N pz
196 -6.858562 9 C s 41 -6.652787 2 O s
95 -6.495931 4 C s 172 6.260152 8 C pz
Vector 106 Occ=0.000000D+00 E= 3.451026D-01
MO Center= -1.4D-01, -4.8D-01, 9.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 32.629066 8 C s 223 -11.589085 10 C s
226 10.329386 10 C pz 224 -7.230216 10 C px
41 -6.592957 2 O s 172 6.567028 8 C pz
124 5.832892 5 C py 70 -5.458901 3 C py
198 -5.352621 9 C py 98 4.667416 4 C pz
Vector 107 Occ=0.000000D+00 E= 3.562774D-01
MO Center= 3.9D-01, 1.3D-02, -5.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 30.091349 8 C s 223 -19.386819 10 C s
196 -12.684408 9 C s 172 9.660192 8 C pz
277 8.680377 12 N s 226 7.890368 10 C pz
170 -7.589296 8 C px 98 7.207377 4 C pz
171 -7.169682 8 C py 250 -6.880076 11 O s
Vector 108 Occ=0.000000D+00 E= 3.588395D-01
MO Center= -2.2D-01, -1.3D+00, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
198 20.988813 9 C py 223 18.621664 10 C s
169 -17.433171 8 C s 225 -17.030594 10 C py
70 12.498943 3 C py 388 -12.309357 19 H s
378 11.860511 18 H s 196 11.770049 9 C s
14 -7.787513 1 C s 122 -7.437333 5 C s
Vector 109 Occ=0.000000D+00 E= 3.649662D-01
MO Center= 3.8D-01, 5.1D-01, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 20.026765 8 C s 124 19.380445 5 C py
122 -15.906008 5 C s 196 13.028094 9 C s
98 11.340938 4 C pz 277 -11.206756 12 N s
171 11.060277 8 C py 125 10.812869 5 C pz
71 -10.475283 3 C pz 95 -10.183747 4 C s
Vector 110 Occ=0.000000D+00 E= 3.811770D-01
MO Center= -6.8D-02, 7.4D-01, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 23.577685 9 C s 171 21.496707 8 C py
124 21.268060 5 C py 122 -14.098958 5 C s
125 13.080225 5 C pz 95 -12.038042 4 C s
223 10.143846 10 C s 198 8.846024 9 C py
199 -8.678347 9 C pz 169 8.495091 8 C s
Vector 111 Occ=0.000000D+00 E= 3.918885D-01
MO Center= 2.9D-01, 8.0D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 15.570235 5 C py 169 15.266363 8 C s
196 12.458452 9 C s 171 11.796387 8 C py
95 -8.313141 4 C s 277 8.016152 12 N s
125 7.849722 5 C pz 122 -7.717867 5 C s
304 -5.171309 13 O s 388 5.032185 19 H s
Vector 112 Occ=0.000000D+00 E= 3.949205D-01
MO Center= 8.2D-02, 3.4D-03, -1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 38.722167 8 C s 97 18.077051 4 C py
277 -15.337856 12 N s 223 -14.743095 10 C s
98 12.526215 4 C pz 70 -10.903063 3 C py
172 8.036987 8 C pz 279 -7.746783 12 N py
171 6.713517 8 C py 226 6.508584 10 C pz
Vector 113 Occ=0.000000D+00 E= 4.083643D-01
MO Center= 3.6D-01, 2.8D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 12.629682 12 N s 196 -8.179022 9 C s
223 -7.973130 10 C s 171 -7.670719 8 C py
169 6.455962 8 C s 122 4.832566 5 C s
304 -4.443839 13 O s 250 -3.747388 11 O s
199 3.614231 9 C pz 64 3.420450 3 C s
Vector 114 Occ=0.000000D+00 E= 4.319272D-01
MO Center= -1.6D-01, -3.3D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 25.483342 12 N s 97 -17.576109 4 C py
169 -16.390749 8 C s 71 14.006193 3 C pz
223 13.996980 10 C s 196 12.752436 9 C s
304 -9.656130 13 O s 171 9.480165 8 C py
331 -8.805078 14 O s 69 -8.502377 3 C px
Vector 115 Occ=0.000000D+00 E= 4.388432D-01
MO Center= -1.9D+00, -9.6D-01, 2.7D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
15 2.131082 1 C px 357 -2.123487 16 H s
367 2.074359 17 H s 69 -1.837756 3 C px
71 -1.801502 3 C pz 368 1.558312 17 H s
358 -1.539498 16 H s 17 1.436981 1 C pz
224 1.285698 10 C px 197 -1.109425 9 C px
Vector 116 Occ=0.000000D+00 E= 4.471480D-01
MO Center= -3.0D-01, 1.0D+00, 6.8D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 30.597743 8 C s 277 -22.796838 12 N s
331 15.690672 14 O s 223 -13.208893 10 C s
14 11.782863 1 C s 97 10.169163 4 C py
71 -9.965888 3 C pz 124 9.919558 5 C py
98 8.684211 4 C pz 279 -8.068936 12 N py
Vector 117 Occ=0.000000D+00 E= 4.611666D-01
MO Center= 1.9D-01, 1.0D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 25.221148 12 N s 196 17.536305 9 C s
304 -17.442493 13 O s 223 15.179660 10 C s
171 14.455385 8 C py 169 -13.978002 8 C s
97 -13.025843 4 C py 71 12.719964 3 C pz
125 10.262100 5 C pz 199 -9.363236 9 C pz
Vector 118 Occ=0.000000D+00 E= 4.770366D-01
MO Center= 5.0D-01, -2.4D-02, -7.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 4.643967 5 C px 125 3.117418 5 C pz
149 2.813197 7 H s 139 -2.797233 6 H s
138 -1.973846 6 H s 148 1.953699 7 H s
96 -1.842144 4 C px 170 -1.637324 8 C px
98 -1.501256 4 C pz 69 1.167490 3 C px
Vector 119 Occ=0.000000D+00 E= 4.820073D-01
MO Center= -2.7D-01, -1.6D+00, 5.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 10.854097 8 C py 196 8.928537 9 C s
122 -8.354699 5 C s 388 5.837683 19 H s
95 -5.326112 4 C s 199 -5.067696 9 C pz
225 4.941529 10 C py 219 -4.609786 10 C s
304 4.219027 13 O s 124 3.880103 5 C py
Vector 120 Occ=0.000000D+00 E= 4.841051D-01
MO Center= -5.0D-01, -1.3D+00, 4.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
224 -1.410557 10 C px 123 1.351775 5 C px
149 1.075377 7 H s 139 -0.994825 6 H s
69 0.896879 3 C px 278 -0.786135 12 N px
125 0.777651 5 C pz 226 -0.644320 10 C pz
358 0.580241 16 H s 368 -0.574584 17 H s
Vector 121 Occ=0.000000D+00 E= 4.965546D-01
MO Center= -1.1D-02, 1.6D+00, 3.7D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 22.544075 13 O s 331 -22.208754 14 O s
280 -17.775993 12 N pz 278 12.624817 12 N px
169 -7.862182 8 C s 70 6.453459 3 C py
124 -5.978236 5 C py 95 5.637430 4 C s
68 5.607769 3 C s 279 5.143485 12 N py
Vector 122 Occ=0.000000D+00 E= 5.136257D-01
MO Center= 5.2D-01, -2.6D-01, -9.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 4.193485 5 C px 125 3.544338 5 C pz
223 3.184665 10 C s 96 -3.098224 4 C px
196 3.021415 9 C s 277 -2.820807 12 N s
139 -2.348653 6 H s 171 2.317670 8 C py
169 -2.256591 8 C s 149 2.114616 7 H s
Vector 123 Occ=0.000000D+00 E= 5.141415D-01
MO Center= 4.0D-01, -5.0D-01, -6.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 13.057185 9 C s 223 13.098704 10 C s
277 -12.088703 12 N s 171 9.188022 8 C py
169 -8.626348 8 C s 199 -7.539018 9 C pz
331 7.021104 14 O s 122 -5.287103 5 C s
197 5.044641 9 C px 71 -4.957435 3 C pz
Vector 124 Occ=0.000000D+00 E= 5.294881D-01
MO Center= -9.3D-04, -6.2D-01, -3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 3.080069 8 C s 348 2.475730 15 H s
138 -2.420740 6 H s 17 -2.332122 1 C pz
64 -2.067712 3 C s 148 2.039045 7 H s
125 2.005822 5 C pz 331 2.005318 14 O s
198 -1.981963 9 C py 91 1.898826 4 C s
Vector 125 Occ=0.000000D+00 E= 5.295698D-01
MO Center= -2.7D-01, -8.6D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.269495 8 C s 17 -3.544135 1 C pz
348 3.457852 15 H s 64 -2.901660 3 C s
331 2.742650 14 O s 198 -2.672685 9 C py
91 2.643020 4 C s 165 2.463051 8 C s
192 -2.328580 9 C s 16 -2.111159 1 C py
Vector 126 Occ=0.000000D+00 E= 5.444010D-01
MO Center= -3.2D-01, -1.1D+00, 2.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 3.308620 5 C px 170 -2.109918 8 C px
125 2.021578 5 C pz 138 -2.014057 6 H s
148 1.977868 7 H s 11 1.511680 1 C px
96 -1.438871 4 C px 149 1.310103 7 H s
172 -1.313468 8 C pz 139 -1.292256 6 H s
Vector 127 Occ=0.000000D+00 E= 5.499865D-01
MO Center= -1.5D-01, -8.8D-01, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -21.976801 8 C py 122 21.244952 5 C s
196 -20.777220 9 C s 124 -17.382677 5 C py
95 13.604945 4 C s 169 -11.115314 8 C s
199 10.875004 9 C pz 125 -10.621526 5 C pz
98 -10.538607 4 C pz 96 8.258729 4 C px
Vector 128 Occ=0.000000D+00 E= 5.586030D-01
MO Center= -9.7D-01, -1.5D+00, 1.1D+00, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 2.347900 1 C px 368 -2.281168 17 H s
358 2.262755 16 H s 357 -2.036148 16 H s
367 2.009975 17 H s 123 -1.879702 5 C px
197 -1.663779 9 C px 13 1.538234 1 C pz
125 -1.382581 5 C pz 15 -1.307540 1 C px
Vector 129 Occ=0.000000D+00 E= 5.655744D-01
MO Center= -1.5D-01, -1.1D+00, -1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 8.711356 10 C py 388 8.655837 19 H s
223 -7.120524 10 C s 198 -7.070934 9 C py
277 -5.932732 12 N s 331 5.691298 14 O s
196 -5.327087 9 C s 122 5.289222 5 C s
97 4.906836 4 C py 169 4.866101 8 C s
Vector 130 Occ=0.000000D+00 E= 5.756118D-01
MO Center= -8.4D-01, -9.6D-01, 1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.771814 1 C s 196 8.877707 9 C s
171 8.469851 8 C py 122 -8.424880 5 C s
124 5.901697 5 C py 95 -5.026194 4 C s
98 3.981406 4 C pz 125 3.948372 5 C pz
41 -3.481666 2 O s 199 -3.412143 9 C pz
Vector 131 Occ=0.000000D+00 E= 5.770410D-01
MO Center= -6.6D-01, -1.1D+00, 7.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.999142 1 C px 358 1.826271 16 H s
368 -1.718922 17 H s 357 -1.467121 16 H s
367 1.413649 17 H s 13 1.398772 1 C pz
224 -1.109672 10 C px 65 0.857564 3 C px
356 -0.788205 16 H s 366 0.742666 17 H s
Vector 132 Occ=0.000000D+00 E= 5.835050D-01
MO Center= -1.2D+00, -1.0D+00, 1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 9.748119 9 C s 223 9.417778 10 C s
171 7.634779 8 C py 199 -6.994591 9 C pz
169 -6.816111 8 C s 14 -6.749259 1 C s
122 -5.260787 5 C s 197 5.230931 9 C px
71 4.764920 3 C pz 17 4.342009 1 C pz
Vector 133 Occ=0.000000D+00 E= 5.978004D-01
MO Center= 1.0D-01, -4.9D-01, -2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 22.094136 8 C s 14 -8.689612 1 C s
223 -7.668671 10 C s 124 5.800152 5 C py
165 -5.471819 8 C s 95 -5.303774 4 C s
98 5.028776 4 C pz 226 3.907348 10 C pz
120 -3.767447 5 C py 70 -3.723919 3 C py
Vector 134 Occ=0.000000D+00 E= 6.033364D-01
MO Center= 7.2D-01, 1.3D-01, -1.0D+00, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.188254 5 C px 138 -2.771502 6 H s
148 2.760607 7 H s 96 -2.225350 4 C px
121 2.097803 5 C pz 69 1.929027 3 C px
98 -1.355066 4 C pz 139 1.349882 6 H s
149 -1.348108 7 H s 137 -1.322711 6 H s
Vector 135 Occ=0.000000D+00 E= 6.223175D-01
MO Center= 4.4D-01, -8.8D-01, -9.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
125 3.751317 5 C pz 123 3.529999 5 C px
196 3.305355 9 C s 223 2.846020 10 C s
171 2.797881 8 C py 138 -2.681692 6 H s
96 -2.656998 4 C px 148 2.417091 7 H s
119 2.373224 5 C px 149 2.313211 7 H s
Vector 136 Occ=0.000000D+00 E= 6.224976D-01
MO Center= 4.0D-02, -1.0D+00, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.894355 9 C s 223 12.823493 10 C s
171 11.854122 8 C py 122 -9.738124 5 C s
199 -9.734121 9 C pz 169 -8.427216 8 C s
197 6.989214 9 C px 165 6.588555 8 C s
124 6.140459 5 C py 225 -4.467931 10 C py
Vector 137 Occ=0.000000D+00 E= 6.387039D-01
MO Center= -3.9D-01, -1.6D+00, 2.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.524105 3 C px 224 -3.424527 10 C px
96 -3.303030 4 C px 123 3.062791 5 C px
197 2.534552 9 C px 71 2.317497 3 C pz
226 -2.263051 10 C pz 98 -2.176308 4 C pz
170 -2.154366 8 C px 125 2.054740 5 C pz
Vector 138 Occ=0.000000D+00 E= 6.462500D-01
MO Center= -3.5D-01, -9.9D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -4.243988 9 C s 64 4.212120 3 C s
194 -4.156927 9 C py 331 4.004272 14 O s
280 3.961390 12 N pz 122 3.820139 5 C s
91 -3.594121 4 C s 14 -3.398224 1 C s
226 3.289083 10 C pz 43 -3.026188 2 O py
Vector 139 Occ=0.000000D+00 E= 6.605168D-01
MO Center= -9.5D-01, -7.1D-01, 1.3D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.747649 1 C s 71 -8.550879 3 C pz
169 7.215325 8 C s 223 -6.550345 10 C s
97 5.997237 4 C py 277 -5.983721 12 N s
196 -5.428271 9 C s 69 5.128876 3 C px
347 -4.737371 15 H s 70 -4.283983 3 C py
Vector 140 Occ=0.000000D+00 E= 6.755652D-01
MO Center= 4.9D-01, 3.3D-02, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 12.363282 5 C s 98 -10.196581 4 C pz
169 -7.847862 8 C s 96 7.400876 4 C px
95 6.496284 4 C s 138 -6.306253 6 H s
148 -6.313152 7 H s 280 5.403655 12 N pz
304 -4.572703 13 O s 71 4.544211 3 C pz
Vector 141 Occ=0.000000D+00 E= 6.900041D-01
MO Center= -1.3D-01, -1.5D+00, -1.4D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
225 11.645571 10 C py 388 8.758401 19 H s
98 -8.608315 4 C pz 71 8.320224 3 C pz
198 -8.054313 9 C py 226 -7.825323 10 C pz
387 7.358173 19 H s 224 7.007100 10 C px
280 6.734116 12 N pz 69 -6.403398 3 C px
Vector 142 Occ=0.000000D+00 E= 7.003366D-01
MO Center= -5.9D-01, -4.3D-01, 7.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -1.695920 5 C px 92 1.617158 4 C px
278 -1.520673 12 N px 96 1.427944 4 C px
119 -1.335551 5 C px 98 1.261581 4 C pz
148 -1.125129 7 H s 138 1.102700 6 H s
280 -1.081509 12 N pz 121 -1.054672 5 C pz
Vector 143 Occ=0.000000D+00 E= 7.009628D-01
MO Center= 3.4D-02, -6.4D-01, -1.9D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 12.893923 12 N s 196 -8.698993 9 C s
198 -8.157521 9 C py 122 7.923080 5 C s
171 -7.445503 8 C py 64 -7.174844 3 C s
124 -6.092529 5 C py 223 -5.983747 10 C s
41 -5.701756 2 O s 98 -4.998862 4 C pz
Vector 144 Occ=0.000000D+00 E= 7.120380D-01
MO Center= -1.3D-01, -7.1D-01, 4.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 -0.771722 4 C px 92 0.735633 4 C px
357 -0.661089 16 H s 119 -0.637198 5 C px
69 0.627232 3 C px 11 0.559169 1 C px
367 0.543059 17 H s 121 -0.504377 5 C pz
220 -0.504238 10 C px 137 0.490853 6 H s
Vector 145 Occ=0.000000D+00 E= 7.153776D-01
MO Center= -3.8D-01, -9.0D-01, 3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 26.155577 8 C s 223 -16.193758 10 C s
14 14.033345 1 C s 70 -9.956156 3 C py
71 -8.806546 3 C pz 198 -8.580089 9 C py
97 8.046750 4 C py 277 -7.014756 12 N s
196 -6.655482 9 C s 91 6.351614 4 C s
Vector 146 Occ=0.000000D+00 E= 7.465666D-01
MO Center= 5.3D-02, -6.2D-01, -2.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.714920 8 C s 71 -8.999355 3 C pz
223 -8.999984 10 C s 14 7.391705 1 C s
98 6.810624 4 C pz 122 -6.569125 5 C s
277 5.939351 12 N s 69 5.480028 3 C px
198 -5.094693 9 C py 96 -4.877893 4 C px
Vector 147 Occ=0.000000D+00 E= 7.542688D-01
MO Center= -1.3D-01, -1.1D+00, -5.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.659251 9 C s 225 -7.346231 10 C py
171 7.238457 8 C py 196 6.965565 9 C s
223 6.459144 10 C s 97 -5.980772 4 C py
388 -5.400252 19 H s 91 -5.114711 4 C s
70 4.695219 3 C py 199 -4.642028 9 C pz
Vector 148 Occ=0.000000D+00 E= 7.586528D-01
MO Center= -8.1D-02, -1.3D-01, 9.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 16.552340 8 C s 124 8.925933 5 C py
171 8.657871 8 C py 277 -8.598223 12 N s
98 7.599245 4 C pz 219 7.580132 10 C s
196 6.587445 9 C s 122 -6.271504 5 C s
125 6.033776 5 C pz 96 -5.675212 4 C px
Vector 149 Occ=0.000000D+00 E= 7.658475D-01
MO Center= -1.1D-01, -5.2D-01, 4.9D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.185337 5 C px 65 1.148479 3 C px
92 -1.079612 4 C px 96 -1.070935 4 C px
220 -1.043877 10 C px 278 0.982999 12 N px
193 0.807255 9 C px 94 -0.769424 4 C pz
121 0.770524 5 C pz 67 0.713498 3 C pz
Vector 150 Occ=0.000000D+00 E= 7.784653D-01
MO Center= 1.0D-01, -7.6D-01, -3.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 6.530095 4 C s 304 6.085381 13 O s
66 -5.823653 3 C py 169 5.802873 8 C s
277 -5.726183 12 N s 250 -5.466554 11 O s
196 -5.359954 9 C s 223 -5.350675 10 C s
165 5.268250 8 C s 94 5.126562 4 C pz
Vector 151 Occ=0.000000D+00 E= 7.920762D-01
MO Center= 8.2D-02, -8.7D-01, -3.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.106127 5 C px 166 -1.033414 8 C px
195 0.953431 9 C pz 168 -0.914287 8 C pz
219 -0.782161 10 C s 192 0.746375 9 C s
121 0.699200 5 C pz 148 0.673438 7 H s
220 -0.625044 10 C px 138 -0.573195 6 H s
Vector 152 Occ=0.000000D+00 E= 7.931254D-01
MO Center= -2.9D-02, -1.5D+00, -2.9D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 10.958770 9 C s 219 -10.346020 10 C s
277 -6.919326 12 N s 221 4.984371 10 C py
195 4.628094 9 C pz 97 4.410852 4 C py
165 4.061484 8 C s 171 3.693729 8 C py
71 -3.643217 3 C pz 222 3.475848 10 C pz
Vector 153 Occ=0.000000D+00 E= 8.011024D-01
MO Center= -2.7D-01, -1.2D+00, 1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
167 8.418579 8 C py 250 5.611130 11 O s
14 -5.326783 1 C s 66 -5.252767 3 C py
67 5.274011 3 C pz 165 -5.227227 8 C s
277 5.116351 12 N s 222 -4.968597 10 C pz
120 4.862793 5 C py 195 -4.667841 9 C pz
Vector 154 Occ=0.000000D+00 E= 8.078847D-01
MO Center= 4.6D-01, -6.6D-01, -8.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 15.515863 8 C s 223 -11.443624 10 C s
192 7.714962 9 C s 277 7.728261 12 N s
167 7.634373 8 C py 93 -6.994869 4 C py
196 -6.326446 9 C s 64 -6.238883 3 C s
120 5.667545 5 C py 199 4.766144 9 C pz
Vector 155 Occ=0.000000D+00 E= 8.179088D-01
MO Center= 2.8D-01, 4.0D-02, -3.9D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.984144 3 C s 93 8.414415 4 C py
219 -8.195068 10 C s 277 -6.820751 12 N s
122 6.130090 5 C s 97 5.806813 4 C py
250 -5.543653 11 O s 168 -4.780707 8 C pz
95 4.401647 4 C s 118 4.188852 5 C s
Vector 156 Occ=0.000000D+00 E= 8.431182D-01
MO Center= 1.7D-01, 1.7D+00, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 4.249625 4 C px 123 -2.955766 5 C px
98 2.868520 4 C pz 69 -2.532364 3 C px
278 -2.518964 12 N px 125 -1.880967 5 C pz
274 1.791767 12 N px 71 -1.665605 3 C pz
280 -1.598102 12 N pz 149 -1.332233 7 H s
Vector 157 Occ=0.000000D+00 E= 8.575283D-01
MO Center= -5.3D-01, -6.4D-01, 6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 17.743939 8 C s 223 -7.890007 10 C s
219 6.941716 10 C s 98 6.596195 4 C pz
71 -5.897134 3 C pz 250 -5.487959 11 O s
41 4.838477 2 O s 66 4.833561 3 C py
96 -4.654871 4 C px 226 4.561165 10 C pz
Vector 158 Occ=0.000000D+00 E= 8.646329D-01
MO Center= -2.9D-01, 1.1D+00, 6.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.957962 2 O s 196 -8.615105 9 C s
171 -8.466593 8 C py 64 -8.326947 3 C s
169 -8.006752 8 C s 124 -7.473718 5 C py
71 -5.826309 3 C pz 125 -5.678583 5 C pz
91 5.242794 4 C s 94 5.140244 4 C pz
Vector 159 Occ=0.000000D+00 E= 8.667997D-01
MO Center= -8.7D-01, -8.7D-01, 1.1D+00, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 2.270907 4 C px 123 -2.021511 5 C px
69 -1.722695 3 C px 98 1.413471 4 C pz
278 -1.300860 12 N px 125 -0.932452 5 C pz
220 0.893384 10 C px 170 0.834531 8 C px
65 -0.821859 3 C px 149 -0.709709 7 H s
Vector 160 Occ=0.000000D+00 E= 9.072802D-01
MO Center= -3.7D-01, -7.5D-01, 3.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 12.017473 9 C s 222 7.230260 10 C pz
66 6.645831 3 C py 169 -6.097530 8 C s
10 -5.550891 1 C s 219 -5.492006 10 C s
221 5.506734 10 C py 277 5.099944 12 N s
165 -4.879354 8 C s 94 -4.711647 4 C pz
Vector 161 Occ=0.000000D+00 E= 9.124496D-01
MO Center= -2.8D-02, -2.4D-01, -1.2D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.997007 5 C px 139 -0.639805 6 H s
125 0.620575 5 C pz 149 0.622812 7 H s
220 -0.601163 10 C px 224 0.536375 10 C px
96 -0.519982 4 C px 92 0.516605 4 C px
153 -0.505800 7 H px 138 -0.491707 6 H s
Vector 162 Occ=0.000000D+00 E= 9.231881D-01
MO Center= 3.2D-01, -8.5D-01, -6.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 1.208241 9 C px 278 -0.874861 12 N px
166 -0.840657 8 C px 195 0.778300 9 C pz
382 -0.686635 18 H px 92 0.651666 4 C px
222 -0.644052 10 C pz 220 -0.629042 10 C px
96 0.605654 4 C px 280 -0.577759 12 N pz
Vector 163 Occ=0.000000D+00 E= 9.286692D-01
MO Center= -2.9D-02, 3.2D-01, 1.2D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 13.680370 12 N s 192 -9.851917 9 C s
219 7.045037 10 C s 71 5.626855 3 C pz
165 5.361623 8 C s 64 -4.724139 3 C s
41 -4.647873 2 O s 194 -4.264098 9 C py
69 -4.171437 3 C px 14 -4.131657 1 C s
Vector 164 Occ=0.000000D+00 E= 9.371432D-01
MO Center= -6.0D-01, -7.0D-01, 7.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 11.195054 2 O s 169 -8.005561 8 C s
219 -7.170310 10 C s 223 6.389879 10 C s
198 6.153278 9 C py 67 -6.047534 3 C pz
66 -5.839193 3 C py 225 -5.795726 10 C py
118 5.377771 5 C s 277 -5.284520 12 N s
Vector 165 Occ=0.000000D+00 E= 9.581418D-01
MO Center= -8.3D-02, -2.6D-01, 6.5D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 12.880145 3 C py 219 11.263898 10 C s
91 -9.769900 4 C s 169 -9.790645 8 C s
94 -6.029390 4 C pz 221 5.863085 10 C py
192 -5.714523 9 C s 194 -5.727266 9 C py
118 -5.644233 5 C s 277 5.567605 12 N s
Vector 166 Occ=0.000000D+00 E= 9.786380D-01
MO Center= -1.4D-01, -8.7D-03, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
92 -1.161314 4 C px 65 1.136572 3 C px
119 1.122305 5 C px 137 -0.862564 6 H s
147 0.837995 7 H s 121 0.826543 5 C pz
166 -0.747061 8 C px 94 -0.696043 4 C pz
67 0.578065 3 C pz 42 -0.572761 2 O px
Vector 167 Occ=0.000000D+00 E= 9.912601D-01
MO Center= -7.0D-02, 2.1D-01, 1.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 13.510884 4 C s 169 -11.433927 8 C s
64 -10.843271 3 C s 118 -10.313123 5 C s
223 7.686693 10 C s 165 6.930810 8 C s
196 5.530657 9 C s 219 5.432330 10 C s
67 5.345398 3 C pz 198 4.230277 9 C py
Vector 168 Occ=0.000000D+00 E= 1.009668D+00
MO Center= -1.8D-01, -5.6D-02, 2.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.324162 3 C s 219 -10.031481 10 C s
192 9.409696 9 C s 91 -6.876674 4 C s
165 -5.880136 8 C s 67 -5.739556 3 C pz
221 -5.434811 10 C py 169 -5.405474 8 C s
194 5.055368 9 C py 223 4.294869 10 C s
Vector 169 Occ=0.000000D+00 E= 1.014380D+00
MO Center= -1.2D+00, -5.7D-01, 1.7D+00, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.397803 1 C px 13 0.923674 1 C pz
65 0.900304 3 C px 42 -0.819195 2 O px
357 -0.821359 16 H s 367 0.786912 17 H s
220 -0.690047 10 C px 352 -0.606605 15 H px
362 -0.560094 16 H px 44 -0.541781 2 O pz
Vector 170 Occ=0.000000D+00 E= 1.043494D+00
MO Center= -2.7D-01, 7.5D-01, 5.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 9.264704 5 C s 196 6.664433 9 C s
223 5.901815 10 C s 277 5.863162 12 N s
219 -5.687238 10 C s 169 -5.520890 8 C s
304 -5.453577 13 O s 165 -4.600121 8 C s
171 4.501091 8 C py 192 4.270497 9 C s
Vector 171 Occ=0.000000D+00 E= 1.047348D+00
MO Center= 1.8D-01, 1.8D-01, -2.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
193 0.972778 9 C px 328 0.760528 14 O px
332 -0.603696 14 O px 330 0.587896 14 O pz
195 0.584447 9 C pz 166 -0.549501 8 C px
170 -0.520417 8 C px 356 -0.444925 16 H s
23 -0.412038 1 C d -2 42 0.412490 2 O px
Vector 172 Occ=0.000000D+00 E= 1.051131D+00
MO Center= -8.3D-02, 1.1D+00, 3.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
301 1.114522 13 O px 305 -0.777338 13 O px
303 0.686939 13 O pz 328 -0.680598 14 O px
193 0.675325 9 C px 220 -0.673548 10 C px
307 -0.544638 13 O pz 11 0.511025 1 C px
222 -0.474834 10 C pz 119 -0.467596 5 C px
Vector 173 Occ=0.000000D+00 E= 1.070619D+00
MO Center= -5.3D-01, -5.9D-01, 6.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.959189 1 C s 64 4.583682 3 C s
165 -4.524732 8 C s 277 4.253569 12 N s
219 -4.064697 10 C s 221 -4.077419 10 C py
66 -3.750216 3 C py 41 -3.688574 2 O s
71 3.531136 3 C pz 43 3.474624 2 O py
Vector 174 Occ=0.000000D+00 E= 1.078515D+00
MO Center= 7.2D-02, 6.8D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.480711 3 C s 91 -8.567893 4 C s
124 8.583259 5 C py 171 8.400415 8 C py
196 7.851995 9 C s 122 -7.486985 5 C s
169 6.145272 8 C s 95 -5.952968 4 C s
331 -5.961874 14 O s 93 5.427708 4 C py
Vector 175 Occ=0.000000D+00 E= 1.087976D+00
MO Center= -3.6D-01, -1.1D+00, 3.0D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 1.209957 1 C px 366 1.195081 17 H s
356 -1.185499 16 H s 278 -1.094110 12 N px
13 0.827851 1 C pz 119 -0.776071 5 C px
96 0.766518 4 C px 23 -0.690804 1 C d -2
382 0.611669 18 H px 305 0.594394 13 O px
Vector 176 Occ=0.000000D+00 E= 1.092789D+00
MO Center= 3.2D-01, 1.5D+00, -1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
278 2.395887 12 N px 98 -1.658381 4 C pz
119 1.637733 5 C px 192 -1.373409 9 C s
96 -1.347841 4 C px 71 1.277983 3 C pz
169 -1.165915 8 C s 328 1.152571 14 O px
172 -1.113909 8 C pz 331 -1.087193 14 O s
Vector 177 Occ=0.000000D+00 E= 1.092984D+00
MO Center= 8.8D-02, -3.4D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.026151 9 C s 169 5.929322 8 C s
331 5.221581 14 O s 97 4.606964 4 C py
165 -4.610732 8 C s 277 -4.516678 12 N s
304 -4.131772 13 O s 41 3.754713 2 O s
91 -3.666053 4 C s 71 -3.495558 3 C pz
Vector 178 Occ=0.000000D+00 E= 1.104809D+00
MO Center= -3.0D-01, -4.9D-01, 3.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.549606 3 C px 65 -1.316244 3 C px
96 -1.311865 4 C px 71 1.298271 3 C pz
119 1.276460 5 C px 220 1.187240 10 C px
224 -1.018027 10 C px 121 0.962094 5 C pz
11 0.944609 1 C px 98 -0.886019 4 C pz
Vector 179 Occ=0.000000D+00 E= 1.110855D+00
MO Center= -2.4D-01, -1.2D-02, 3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 8.631289 2 O s 165 6.293587 8 C s
67 -6.236143 3 C pz 71 -5.725176 3 C pz
118 -5.724128 5 C s 273 -5.553097 12 N s
93 4.988530 4 C py 65 4.210768 3 C px
277 -3.953492 12 N s 69 3.507578 3 C px
Vector 180 Occ=0.000000D+00 E= 1.114114D+00
MO Center= 2.0D-01, -6.6D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.729145 8 C px 123 -1.506721 5 C px
356 -1.368254 16 H s 366 1.354082 17 H s
247 1.223668 11 O px 11 1.177377 1 C px
251 -1.099088 11 O px 172 1.072021 8 C pz
125 -0.967033 5 C pz 138 0.820640 6 H s
Vector 181 Occ=0.000000D+00 E= 1.133236D+00
MO Center= 5.1D-01, -4.5D-01, -9.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
170 1.116346 8 C px 172 1.095580 8 C pz
247 1.054600 11 O px 249 1.032424 11 O pz
251 -0.944515 11 O px 91 0.939750 4 C s
166 -0.854636 8 C px 192 -0.797888 9 C s
38 0.708709 2 O px 368 0.693349 17 H s
Vector 182 Occ=0.000000D+00 E= 1.135098D+00
MO Center= 5.3D-01, 3.1D-01, -6.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 10.741042 4 C s 169 -10.777420 8 C s
192 -9.282944 9 C s 219 7.919211 10 C s
277 7.760883 12 N s 118 -7.342059 5 C s
64 -7.273209 3 C s 250 5.887706 11 O s
273 -5.724037 12 N s 168 5.659416 8 C pz
Vector 183 Occ=0.000000D+00 E= 1.142389D+00
MO Center= 2.9D-01, 8.2D-01, -2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.495263 8 C s 304 9.540595 13 O s
331 -7.107332 14 O s 219 -6.941523 10 C s
280 -6.795178 12 N pz 223 -6.297014 10 C s
98 5.519945 4 C pz 165 -5.313014 8 C s
122 -4.787506 5 C s 278 4.758057 12 N px
Vector 184 Occ=0.000000D+00 E= 1.169580D+00
MO Center= -1.8D-02, 2.1D-01, 9.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.348007 5 C px 121 1.741502 5 C pz
123 1.721877 5 C px 92 -1.561221 4 C px
138 -1.390914 6 H s 148 1.338333 7 H s
125 1.182452 5 C pz 69 1.092713 3 C px
170 -1.055945 8 C px 274 1.031002 12 N px
Vector 185 Occ=0.000000D+00 E= 1.170763D+00
MO Center= -6.0D-01, -7.4D-01, 7.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 9.755342 9 C s 219 -9.476471 10 C s
165 -5.529332 8 C s 91 5.462321 4 C s
304 -4.652838 13 O s 10 4.482895 1 C s
222 4.130081 10 C pz 12 3.432728 1 C py
94 -3.383871 4 C pz 195 3.372400 9 C pz
Vector 186 Occ=0.000000D+00 E= 1.183064D+00
MO Center= 1.6D-01, -9.7D-01, -4.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 14.480282 9 C s 171 14.286188 8 C py
122 -11.464213 5 C s 223 8.268038 10 C s
199 -7.039127 9 C pz 124 6.958484 5 C py
95 -6.053839 4 C s 197 5.294176 9 C px
91 5.078486 4 C s 125 5.042151 5 C pz
Vector 187 Occ=0.000000D+00 E= 1.193539D+00
MO Center= -4.1D-02, 9.0D-02, 8.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.442945 5 C px 121 2.372161 5 C pz
137 -2.064600 6 H s 147 2.066755 7 H s
92 -1.520803 4 C px 69 -1.387279 3 C px
38 -1.354394 2 O px 96 1.157333 4 C px
42 1.142285 2 O px 166 -1.146115 8 C px
Vector 188 Occ=0.000000D+00 E= 1.197921D+00
MO Center= 1.3D-01, -9.0D-01, -3.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 21.416242 10 C s 64 -17.002589 3 C s
192 -8.807235 9 C s 93 -7.380990 4 C py
221 6.562077 10 C py 66 6.112323 3 C py
67 6.128417 3 C pz 195 -5.867297 9 C pz
331 -5.473318 14 O s 91 5.211726 4 C s
Vector 189 Occ=0.000000D+00 E= 1.206866D+00
MO Center= 6.7D-02, -1.1D+00, -3.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 10.772902 8 C py 196 10.425892 9 C s
219 -8.848585 10 C s 122 -7.353050 5 C s
195 7.086931 9 C pz 223 6.911778 10 C s
167 -6.017145 8 C py 199 -5.560976 9 C pz
91 -5.034645 4 C s 222 4.949879 10 C pz
Vector 190 Occ=0.000000D+00 E= 1.217401D+00
MO Center= 4.9D-01, 7.7D-01, -5.6D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 13.435176 5 C s 331 -13.046102 14 O s
192 9.650655 9 C s 94 8.527120 4 C pz
64 -8.091416 3 C s 280 -7.948408 12 N pz
92 -6.086502 4 C px 304 6.086796 13 O s
277 5.994476 12 N s 278 5.984589 12 N px
Vector 191 Occ=0.000000D+00 E= 1.251513D+00
MO Center= 3.9D-01, 7.0D-01, -4.3D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 12.204760 9 C s 171 11.766302 8 C py
124 11.342291 5 C py 169 9.793108 8 C s
122 -9.323970 5 C s 95 -7.088871 4 C s
125 7.122163 5 C pz 277 -6.806270 12 N s
118 -5.418845 5 C s 165 4.997361 8 C s
Vector 192 Occ=0.000000D+00 E= 1.258688D+00
MO Center= -8.1D-01, 1.9D-01, 1.2D+00, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 14.437833 3 C s 304 -9.389468 13 O s
196 7.457236 9 C s 277 7.472408 12 N s
118 -6.664861 5 C s 94 -6.604050 4 C pz
223 6.579465 10 C s 280 5.704206 12 N pz
41 -5.642099 2 O s 171 5.661562 8 C py
Vector 193 Occ=0.000000D+00 E= 1.270244D+00
MO Center= 3.6D-01, -6.8D-01, -6.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 16.088201 5 C s 165 -12.519042 8 C s
277 -10.227422 12 N s 169 9.712236 8 C s
219 -7.106988 10 C s 66 -6.687397 3 C py
171 6.208113 8 C py 98 6.012658 4 C pz
94 5.657572 4 C pz 122 -5.670443 5 C s
Vector 194 Occ=0.000000D+00 E= 1.272392D+00
MO Center= -1.4D-01, -2.1D-01, 1.6D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 2.383319 5 C px 125 1.590529 5 C pz
138 -1.513741 6 H s 148 1.501405 7 H s
137 1.447977 6 H s 147 -1.401284 7 H s
149 1.271938 7 H s 11 1.252168 1 C px
139 -1.235589 6 H s 38 -1.092372 2 O px
Vector 195 Occ=0.000000D+00 E= 1.280221D+00
MO Center= -3.2D-01, -8.6D-01, 2.8D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.854517 5 C px 137 -1.414859 6 H s
147 1.408380 7 H s 121 1.383290 5 C pz
123 -1.256957 5 C px 149 -0.971527 7 H s
139 0.940404 6 H s 207 0.919155 9 C d 0
125 -0.898620 5 C pz 11 0.833382 1 C px
Vector 196 Occ=0.000000D+00 E= 1.289312D+00
MO Center= 1.4D-01, -4.6D-01, -3.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.879994 5 C px 96 -1.514046 4 C px
121 1.095994 5 C pz 11 -1.047148 1 C px
148 0.920232 7 H s 123 0.913980 5 C px
69 0.889924 3 C px 138 -0.871595 6 H s
125 0.774852 5 C pz 166 -0.769787 8 C px
Vector 197 Occ=0.000000D+00 E= 1.293788D+00
MO Center= 1.2D-01, -3.9D-01, -2.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 14.436771 5 C s 196 -8.116896 9 C s
94 8.021581 4 C pz 171 -7.729205 8 C py
122 6.580445 5 C s 91 -6.223334 4 C s
92 -5.325480 4 C px 124 -5.281420 5 C py
192 -5.217029 9 C s 225 5.028251 10 C py
Vector 198 Occ=0.000000D+00 E= 1.307010D+00
MO Center= -2.8D-01, -1.5D-01, 3.8D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 16.841445 4 C s 64 -12.923331 3 C s
93 -10.688806 4 C py 66 -10.136734 3 C py
192 -9.672843 9 C s 118 -9.256978 5 C s
165 8.846271 8 C s 67 7.459943 3 C pz
120 7.447088 5 C py 222 -6.824762 10 C pz
Vector 199 Occ=0.000000D+00 E= 1.320249D+00
MO Center= -1.1D-02, -1.5D-01, -2.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.173995 5 C s 169 1.162618 8 C s
165 -1.090181 8 C s 94 0.804336 4 C pz
96 -0.793134 4 C px 234 -0.761832 10 C d 0
192 0.750102 9 C s 119 -0.740238 5 C px
276 -0.691641 12 N pz 11 0.677475 1 C px
Vector 200 Occ=0.000000D+00 E= 1.322226D+00
MO Center= 5.1D-01, 2.3D-01, -7.0D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 13.436639 5 C s 169 13.008307 8 C s
165 -11.663966 8 C s 192 8.555309 9 C s
219 -6.982173 10 C s 223 -6.692061 10 C s
94 5.551475 4 C pz 331 -5.525881 14 O s
168 -4.676976 8 C pz 194 4.611300 9 C py
Vector 201 Occ=0.000000D+00 E= 1.340605D+00
MO Center= -9.9D-01, -6.4D-01, 1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 10.269850 8 C s 219 10.211361 10 C s
192 -8.885183 9 C s 10 8.526928 1 C s
223 -7.595681 10 C s 14 5.805621 1 C s
94 -4.675914 4 C pz 196 -4.644418 9 C s
195 -4.415232 9 C pz 41 -4.291641 2 O s
Vector 202 Occ=0.000000D+00 E= 1.354279D+00
MO Center= 1.1D-01, -1.2D+00, -4.2D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 13.629365 8 C s 66 -8.834748 3 C py
223 -8.125983 10 C s 165 -7.420676 8 C s
221 -7.391174 10 C py 222 -4.864866 10 C pz
195 -4.638225 9 C pz 196 -4.528418 9 C s
97 4.383934 4 C py 91 4.250987 4 C s
Vector 203 Occ=0.000000D+00 E= 1.368311D+00
MO Center= -4.3D-01, -1.7D+00, 2.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 14.032918 9 C s 219 -9.134128 10 C s
165 -8.201524 8 C s 194 6.669841 9 C py
169 5.864412 8 C s 196 -4.814758 9 C s
118 4.565701 5 C s 223 -4.504614 10 C s
168 -4.362644 8 C pz 171 -4.089884 8 C py
Vector 204 Occ=0.000000D+00 E= 1.388467D+00
MO Center= 4.3D-01, 5.0D-02, -5.6D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 18.176401 4 C s 64 -16.418988 3 C s
219 9.274277 10 C s 277 -8.912419 12 N s
169 7.572133 8 C s 192 -7.367630 9 C s
221 7.050715 10 C py 67 6.239750 3 C pz
194 -6.104207 9 C py 171 5.786601 8 C py
Vector 205 Occ=0.000000D+00 E= 1.389498D+00
MO Center= 8.3D-02, 6.0D-01, -6.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.913240 4 C s 64 -2.546373 3 C s
121 -2.346290 5 C pz 148 -2.258350 7 H s
123 -2.201607 5 C px 138 2.114687 6 H s
98 1.765880 4 C pz 119 -1.729439 5 C px
219 1.490560 10 C s 277 -1.393588 12 N s
Vector 206 Occ=0.000000D+00 E= 1.408553D+00
MO Center= -1.6D-01, -7.1D-01, 7.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 9.060795 5 C s 165 -6.046878 8 C s
120 -5.231046 5 C py 169 5.204312 8 C s
331 4.983822 14 O s 167 -4.524529 8 C py
304 -4.514339 13 O s 280 4.150793 12 N pz
225 3.991984 10 C py 223 -3.588762 10 C s
Vector 207 Occ=0.000000D+00 E= 1.433615D+00
MO Center= -1.8D+00, -1.3D+00, 2.3D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 3.527291 17 H s 356 -3.490266 16 H s
11 3.196338 1 C px 367 2.285250 17 H s
13 2.211208 1 C pz 357 -2.202801 16 H s
7 1.749448 1 C px 23 -1.722905 1 C d -2
372 1.622809 17 H px 363 -1.482713 16 H py
Vector 208 Occ=0.000000D+00 E= 1.438832D+00
MO Center= -1.5D+00, -7.6D-01, 2.0D+00, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.000372 9 C s 196 -6.704750 9 C s
219 -6.264922 10 C s 171 -5.796564 8 C py
165 -5.460236 8 C s 223 -5.322137 10 C s
14 5.270984 1 C s 199 4.955094 9 C pz
304 4.433987 13 O s 118 4.094719 5 C s
Vector 209 Occ=0.000000D+00 E= 1.448075D+00
MO Center= 1.9D-01, -8.0D-01, -4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.963967 5 C px 137 -1.848328 6 H s
147 1.845940 7 H s 138 -1.800627 6 H s
148 1.805079 7 H s 121 1.307431 5 C pz
143 1.120728 6 H px 123 1.010811 5 C px
133 -0.968906 5 C d 0 115 0.962016 5 C px
Vector 210 Occ=0.000000D+00 E= 1.463164D+00
MO Center= -9.9D-01, -9.1D-01, 1.3D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 11.109418 4 C s 66 -9.832191 3 C py
219 -6.865507 10 C s 304 6.150921 13 O s
221 -5.689703 10 C py 277 -5.467297 12 N s
94 4.882203 4 C pz 92 -3.715749 4 C px
222 -3.327977 10 C pz 93 -2.907545 4 C py
Vector 211 Occ=0.000000D+00 E= 1.485086D+00
MO Center= 6.0D-02, -4.3D-02, -1.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.619745 4 C s 64 2.491363 3 C s
66 1.941257 3 C py 147 1.652394 7 H s
169 1.627405 8 C s 137 -1.604737 6 H s
277 -1.385132 12 N s 93 1.294956 4 C py
121 1.010902 5 C pz 131 0.991316 5 C d -2
Vector 212 Occ=0.000000D+00 E= 1.487730D+00
MO Center= -5.3D-01, 8.4D-03, 8.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -12.204234 4 C s 64 12.122197 3 C s
66 8.715075 3 C py 169 8.149671 8 C s
277 -7.665942 12 N s 93 6.530046 4 C py
10 -4.938446 1 C s 304 4.750641 13 O s
165 -3.913192 8 C s 192 3.657556 9 C s
Vector 213 Occ=0.000000D+00 E= 1.524844D+00
MO Center= -3.8D-01, -2.4D-01, 5.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.727475 8 C s 91 7.225169 4 C s
223 -6.423287 10 C s 277 -4.718200 12 N s
225 4.527538 10 C py 331 4.337840 14 O s
70 -4.241322 3 C py 97 4.194128 4 C py
192 -4.149820 9 C s 66 -3.867457 3 C py
Vector 214 Occ=0.000000D+00 E= 1.538373D+00
MO Center= 6.1D-01, 1.2D+00, -3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
138 3.081240 6 H s 98 2.341001 4 C pz
91 2.144372 4 C s 137 1.931470 6 H s
118 -1.807771 5 C s 71 -1.763514 3 C pz
122 -1.720274 5 C s 143 -1.611921 6 H px
123 -1.516070 5 C px 119 -1.389761 5 C px
Vector 215 Occ=0.000000D+00 E= 1.538786D+00
MO Center= 3.2D-01, 4.0D-01, -7.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.558543 4 C s 118 -4.434709 5 C s
148 4.335312 7 H s 64 -4.071255 3 C s
122 -4.079014 5 C s 98 3.536907 4 C pz
94 3.341123 4 C pz 96 -3.279029 4 C px
71 -3.165200 3 C pz 138 3.072103 6 H s
Vector 216 Occ=0.000000D+00 E= 1.543895D+00
MO Center= -2.2D-01, -4.6D-01, 2.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 12.322041 3 C s 91 -6.906463 4 C s
219 -5.505350 10 C s 165 -5.349186 8 C s
93 5.162382 4 C py 66 4.577288 3 C py
192 4.214013 9 C s 120 -4.114934 5 C py
222 4.103787 10 C pz 198 3.960577 9 C py
Vector 217 Occ=0.000000D+00 E= 1.558329D+00
MO Center= 2.2D-01, 4.3D-01, -2.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -1.648961 7 H s 137 1.635674 6 H s
96 1.306929 4 C px 133 1.278539 5 C d 0
148 -1.153580 7 H s 123 -1.123855 5 C px
138 1.083736 6 H s 119 -1.058831 5 C px
106 0.903773 4 C d 0 69 -0.828772 3 C px
Vector 218 Occ=0.000000D+00 E= 1.566021D+00
MO Center= -4.6D-01, -1.2D+00, 4.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
122 5.022360 5 C s 169 -4.799442 8 C s
98 -4.095395 4 C pz 71 3.870996 3 C pz
118 3.849729 5 C s 192 3.759725 9 C s
64 3.740889 3 C s 91 -3.575160 4 C s
225 3.468813 10 C py 198 -3.074034 9 C py
Vector 219 Occ=0.000000D+00 E= 1.592431D+00
MO Center= -5.0D-01, -7.6D-01, 5.8D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 11.282964 3 C s 165 -6.450640 8 C s
91 -5.910017 4 C s 221 -5.669279 10 C py
195 -5.093924 9 C pz 14 -4.824230 1 C s
167 4.280758 8 C py 122 4.048729 5 C s
118 3.909967 5 C s 193 3.792394 9 C px
Vector 220 Occ=0.000000D+00 E= 1.612725D+00
MO Center= 2.4D-01, 1.3D-01, -3.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 9.863802 3 C s 91 -8.391182 4 C s
118 6.803088 5 C s 277 5.382614 12 N s
165 -5.261801 8 C s 221 -4.091347 10 C py
93 3.288521 4 C py 171 -3.282939 8 C py
196 -3.129363 9 C s 387 -2.970896 19 H s
Vector 221 Occ=0.000000D+00 E= 1.616215D+00
MO Center= -7.9D-02, -1.1D+00, -1.4D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 9.261545 8 C s 118 7.846941 5 C s
192 7.433058 9 C s 14 7.302449 1 C s
64 6.805020 3 C s 10 6.221804 1 C s
93 5.429684 4 C py 219 -5.372331 10 C s
277 -4.918819 12 N s 223 -4.767109 10 C s
Vector 222 Occ=0.000000D+00 E= 1.636933D+00
MO Center= 3.7D-01, 4.5D-01, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 14.513831 12 N s 169 -9.222743 8 C s
64 8.473340 3 C s 66 7.815535 3 C py
14 -6.974674 1 C s 94 -6.912190 4 C pz
71 6.754683 3 C pz 223 6.682204 10 C s
165 6.457332 8 C s 304 -5.769035 13 O s
Vector 223 Occ=0.000000D+00 E= 1.649437D+00
MO Center= 1.5D-01, 1.2D+00, 3.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 17.432063 4 C s 66 -10.608045 3 C py
64 -9.829314 3 C s 277 9.170441 12 N s
94 7.131787 4 C pz 304 -6.997960 13 O s
273 -6.213679 12 N s 167 5.682412 8 C py
92 -5.075792 4 C px 219 -4.082511 10 C s
Vector 224 Occ=0.000000D+00 E= 1.674092D+00
MO Center= 6.3D-01, -8.4D-01, -1.1D+00, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 14.195147 8 C s 118 -8.793233 5 C s
246 7.813963 11 O s 122 -6.582008 5 C s
64 -6.149501 3 C s 124 5.897448 5 C py
168 5.885879 8 C pz 171 5.625144 8 C py
95 -5.499922 4 C s 219 5.361747 10 C s
Vector 225 Occ=0.000000D+00 E= 1.705027D+00
MO Center= 3.6D-01, -1.3D+00, -8.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -17.390575 10 C s 192 17.148611 9 C s
64 12.377633 3 C s 165 -10.251113 8 C s
91 -7.301648 4 C s 118 4.465850 5 C s
169 3.698795 8 C s 194 3.619282 9 C py
171 3.504490 8 C py 304 3.412350 13 O s
Vector 226 Occ=0.000000D+00 E= 1.710577D+00
MO Center= 1.6D-01, 1.6D+00, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 -1.553448 5 C px 96 1.477762 4 C px
137 -1.284394 6 H s 147 1.276835 7 H s
274 1.104503 12 N px 125 -1.087659 5 C pz
98 0.967995 4 C pz 69 -0.819503 3 C px
133 -0.786273 5 C d 0 104 -0.769340 4 C d -2
Vector 227 Occ=0.000000D+00 E= 1.740243D+00
MO Center= -2.6D-02, 2.5D-01, 9.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 7.676820 12 N s 219 7.636487 10 C s
192 -6.510413 9 C s 64 -6.384848 3 C s
97 -5.745158 4 C py 196 5.323783 9 C s
223 4.450071 10 C s 14 -4.170892 1 C s
93 -4.080997 4 C py 171 4.057185 8 C py
Vector 228 Occ=0.000000D+00 E= 1.749107D+00
MO Center= -1.2D-01, 8.0D-01, 3.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.521144 13 O s 219 8.640209 10 C s
331 -8.243889 14 O s 93 7.541371 4 C py
192 -7.160641 9 C s 280 -6.965350 12 N pz
273 -6.261440 12 N s 277 -5.454237 12 N s
278 5.204575 12 N px 64 -5.084170 3 C s
Vector 229 Occ=0.000000D+00 E= 1.765886D+00
MO Center= 3.1D-01, 1.1D+00, -2.2D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 -7.872178 14 O s 304 7.271736 13 O s
273 6.034195 12 N s 280 -5.893585 12 N pz
93 -5.539538 4 C py 91 -4.704082 4 C s
275 -4.262418 12 N py 278 4.015222 12 N px
118 -3.864120 5 C s 327 3.681347 14 O s
Vector 230 Occ=0.000000D+00 E= 1.808303D+00
MO Center= 6.8D-01, -9.9D-01, -1.2D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.079256 4 C s 178 -1.054707 8 C d -2
131 -1.013099 5 C d -2 179 -0.760251 8 C d -1
106 -0.754846 4 C d 0 133 -0.750794 5 C d 0
209 -0.694921 9 C d 2 207 0.645026 9 C d 0
259 0.635738 11 O d -2 182 -0.573532 8 C d 2
Vector 231 Occ=0.000000D+00 E= 1.810712D+00
MO Center= 1.4D-01, -3.7D-01, -3.0D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 9.236256 4 C s 277 -5.582863 12 N s
196 -5.032892 9 C s 386 4.736337 19 H s
124 -4.706047 5 C py 219 -4.725167 10 C s
171 -4.547540 8 C py 273 -4.471222 12 N s
97 4.355874 4 C py 64 -4.280817 3 C s
Vector 232 Occ=0.000000D+00 E= 1.840057D+00
MO Center= -2.8D-01, -3.4D-01, 3.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 6.345515 10 C s 93 4.803289 4 C py
118 4.142995 5 C s 64 3.059146 3 C s
275 2.924562 12 N py 223 2.773626 10 C s
165 -2.502430 8 C s 66 2.375233 3 C py
91 -2.369974 4 C s 37 -2.287465 2 O s
Vector 233 Occ=0.000000D+00 E= 1.871287D+00
MO Center= 3.9D-01, 1.9D-01, -5.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 16.868251 9 C s 219 -12.651789 10 C s
118 10.149756 5 C s 165 -9.924796 8 C s
93 5.652029 4 C py 168 -5.640560 8 C pz
67 -4.962695 3 C pz 222 4.681336 10 C pz
91 -4.554972 4 C s 120 -4.566793 5 C py
Vector 234 Occ=0.000000D+00 E= 1.912965D+00
MO Center= 2.4D-01, 9.5D-01, -1.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 20.742034 3 C s 91 -10.746285 4 C s
93 9.940720 4 C py 94 -8.509538 4 C pz
118 -7.363414 5 C s 92 7.202917 4 C px
67 -6.761922 3 C pz 276 6.627680 12 N pz
66 5.654894 3 C py 165 5.550671 8 C s
Vector 235 Occ=0.000000D+00 E= 1.930853D+00
MO Center= 6.8D-01, 1.0D+00, -7.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 8.194921 9 C s 277 -6.819115 12 N s
120 5.525587 5 C py 219 -4.816441 10 C s
331 3.766204 14 O s 273 3.477881 12 N s
64 -3.391002 3 C s 167 3.281426 8 C py
121 3.261447 5 C pz 122 3.170350 5 C s
Vector 236 Occ=0.000000D+00 E= 1.949636D+00
MO Center= -3.5D-01, 5.7D-02, 5.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 24.740505 10 C s 118 -21.182990 5 C s
192 -18.406620 9 C s 91 12.923384 4 C s
64 -11.082922 3 C s 67 10.128152 3 C pz
165 9.501439 8 C s 94 -8.812543 4 C pz
93 -8.486909 4 C py 66 7.502194 3 C py
Vector 237 Occ=0.000000D+00 E= 1.964508D+00
MO Center= -7.8D-01, -6.7D-04, 1.2D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.058698 2 O px 50 -0.802885 2 O d -2
25 0.797616 1 C d 0 79 -0.771891 3 C d 0
40 0.726444 2 O pz 274 -0.564207 12 N px
27 -0.534352 1 C d 2 81 0.520906 3 C d 2
51 -0.511806 2 O d -1 278 0.511520 12 N px
Vector 238 Occ=0.000000D+00 E= 1.994234D+00
MO Center= -1.6D-01, -1.2D+00, -2.2D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.025757 1 C s 91 -3.861105 4 C s
94 -3.778514 4 C pz 273 3.441749 12 N s
222 2.832595 10 C pz 66 2.735975 3 C py
195 2.664598 9 C pz 92 2.621818 4 C px
206 -2.516297 9 C d -1 165 2.281713 8 C s
Vector 239 Occ=0.000000D+00 E= 2.023792D+00
MO Center= -6.0D-01, 5.3D-01, 1.0D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
52 0.696136 2 O d 0 274 0.680489 12 N px
278 -0.616462 12 N px 23 -0.607683 1 C d -2
77 0.576157 3 C d -2 366 0.532375 17 H s
54 -0.513759 2 O d 2 356 -0.513839 16 H s
24 -0.499400 1 C d -1 25 0.497813 1 C d 0
Vector 240 Occ=0.000000D+00 E= 2.036641D+00
MO Center= -2.0D-02, 9.6D-01, 2.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 10.717517 12 N s 93 -5.183490 4 C py
192 -3.609900 9 C s 91 -3.112981 4 C s
66 -3.036277 3 C py 10 2.751128 1 C s
327 -2.549661 14 O s 195 -2.495007 9 C pz
219 2.491497 10 C s 37 -2.372888 2 O s
Vector 241 Occ=0.000000D+00 E= 2.077146D+00
MO Center= 9.7D-01, -4.8D-01, -1.5D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
180 1.035337 8 C d 0 247 0.981703 11 O px
261 0.875885 11 O d 0 137 -0.774455 6 H s
147 0.755767 7 H s 131 0.672066 5 C d -2
178 0.668743 8 C d -2 249 0.659404 11 O pz
181 -0.538946 8 C d 1 132 0.460886 5 C d -1
Vector 242 Occ=0.000000D+00 E= 2.134533D+00
MO Center= 1.3D-01, -3.2D-01, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.184024 3 C s 219 -4.158755 10 C s
91 -4.126982 4 C s 169 -3.659705 8 C s
66 -3.378455 3 C py 94 3.200222 4 C pz
93 3.116458 4 C py 118 3.090039 5 C s
10 2.972691 1 C s 37 -2.837731 2 O s
Vector 243 Occ=0.000000D+00 E= 2.148490D+00
MO Center= -3.6D-02, 3.6D-01, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.326111 6 H s 147 -1.315374 7 H s
79 -0.998631 3 C d 0 104 0.920884 4 C d -2
123 0.810785 5 C px 286 0.728732 12 N d -2
180 -0.700713 8 C d 0 52 -0.635658 2 O d 0
131 -0.602398 5 C d -2 105 0.572164 4 C d -1
Vector 244 Occ=0.000000D+00 E= 2.250434D+00
MO Center= -4.1D-01, -3.5D-01, 5.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 8.444133 5 C s 37 6.733262 2 O s
91 -5.591028 4 C s 10 -5.209293 1 C s
41 4.331814 2 O s 64 -4.158587 3 C s
94 3.704076 4 C pz 192 3.692726 9 C s
165 -3.649118 8 C s 376 3.203672 18 H s
Vector 245 Occ=0.000000D+00 E= 2.262479D+00
MO Center= 1.2D-01, 2.0D+00, 2.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
288 1.220354 12 N d 0 290 -0.755376 12 N d 2
315 0.701078 13 O d 0 106 -0.645252 4 C d 0
301 -0.637544 13 O px 328 0.590875 14 O px
289 -0.561501 12 N d 1 133 -0.554191 5 C d 0
340 -0.548485 14 O d -2 313 0.461831 13 O d -2
Vector 246 Occ=0.000000D+00 E= 2.442531D+00
MO Center= -4.6D-01, -4.4D-01, 5.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.359077 3 C s 41 -7.608781 2 O s
37 -7.187112 2 O s 91 -6.948100 4 C s
67 4.768861 3 C pz 277 4.537576 12 N s
273 4.038645 12 N s 71 3.342965 3 C pz
169 -3.276356 8 C s 65 -2.894968 3 C px
Vector 247 Occ=0.000000D+00 E= 2.451495D+00
MO Center= 1.4D-01, -5.9D-01, -3.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 8.981846 4 C s 118 -8.612633 5 C s
64 -7.045624 3 C s 219 5.977823 10 C s
165 5.647915 8 C s 376 -5.200727 18 H s
386 4.844271 19 H s 192 -4.060588 9 C s
233 3.628301 10 C d -1 194 -3.474707 9 C py
Vector 248 Occ=0.000000D+00 E= 2.478796D+00
MO Center= -2.6D-03, -6.8D-01, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.386575 5 C s 169 5.086809 8 C s
37 4.766980 2 O s 66 -3.242645 3 C py
67 -3.183702 3 C pz 94 2.939351 4 C pz
223 -2.880450 10 C s 386 -2.886090 19 H s
165 -2.811437 8 C s 40 -2.720952 2 O pz
Vector 249 Occ=0.000000D+00 E= 2.529447D+00
MO Center= -5.0D-01, 1.4D-01, 7.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 4.742622 12 N s 64 -3.574059 3 C s
169 3.240764 8 C s 192 3.158706 9 C s
118 2.685646 5 C s 300 -2.546625 13 O s
327 -2.492772 14 O s 223 -2.436577 10 C s
91 -2.305540 4 C s 275 1.922782 12 N py
Vector 250 Occ=0.000000D+00 E= 2.534840D+00
MO Center= 2.4D-01, 1.9D+00, 5.3D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 8.158914 12 N s 327 -5.202781 14 O s
64 4.234963 3 C s 91 -4.090667 4 C s
300 -3.832259 13 O s 196 2.973155 9 C s
275 2.860553 12 N py 223 2.722752 10 C s
118 2.536166 5 C s 93 2.505707 4 C py
Vector 251 Occ=0.000000D+00 E= 2.559341D+00
MO Center= -5.6D-01, -9.7D-01, 6.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 1.779375 16 H s 366 -1.755473 17 H s
123 -1.476595 5 C px 125 -1.066650 5 C pz
69 -1.025009 3 C px 11 -1.007090 1 C px
96 0.943091 4 C px 139 0.845092 6 H s
149 -0.836949 7 H s 98 0.754004 4 C pz
Vector 252 Occ=0.000000D+00 E= 2.561282D+00
MO Center= 5.4D-01, 1.5D-01, -7.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 6.657230 8 C s 246 6.066869 11 O s
165 -5.773638 8 C s 223 -5.082904 10 C s
300 4.895693 13 O s 91 4.194728 4 C s
276 -3.526697 12 N pz 64 -3.403544 3 C s
249 2.963172 11 O pz 196 -2.940072 9 C s
Vector 253 Occ=0.000000D+00 E= 2.583962D+00
MO Center= 5.5D-01, 8.5D-01, -6.2D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.330126 3 C s 276 6.396578 12 N pz
300 -6.012833 13 O s 246 5.626522 11 O s
94 -5.525658 4 C pz 118 -5.382711 5 C s
327 5.360713 14 O s 274 -4.416268 12 N px
169 -4.331677 8 C s 92 4.143518 4 C px
Vector 254 Occ=0.000000D+00 E= 2.589110D+00
MO Center= -8.2D-01, -1.1D+00, 9.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 2.227316 16 H s 366 -2.226890 17 H s
123 1.409673 5 C px 11 -1.387131 1 C px
149 0.991406 7 H s 139 -0.983722 6 H s
13 -0.941759 1 C pz 125 0.931297 5 C pz
355 -0.830580 16 H s 365 0.829192 17 H s
Vector 255 Occ=0.000000D+00 E= 2.669701D+00
MO Center= 1.4D-01, 5.9D-01, -8.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 4.796131 9 C s 223 4.593918 10 C s
64 4.298963 3 C s 91 -4.018676 4 C s
171 3.701205 8 C py 122 -3.490165 5 C s
304 3.456744 13 O s 225 -3.137958 10 C py
169 -3.035924 8 C s 198 3.020602 9 C py
Vector 256 Occ=0.000000D+00 E= 2.718637D+00
MO Center= 2.4D-02, 4.5D-01, 6.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 8.446112 12 N s 169 -7.648967 8 C s
91 -6.407841 4 C s 118 5.451357 5 C s
219 -5.082625 10 C s 331 -3.263686 14 O s
376 2.883663 18 H s 223 2.776232 10 C s
124 -2.707037 5 C py 194 2.713954 9 C py
Vector 257 Occ=0.000000D+00 E= 2.766583D+00
MO Center= -1.8D-02, -2.1D-01, -2.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 10.325997 4 C s 277 -7.571299 12 N s
331 4.829880 14 O s 64 -4.747857 3 C s
97 4.129887 4 C py 192 -3.098855 9 C s
273 -3.047992 12 N s 165 2.922671 8 C s
67 2.781279 3 C pz 386 2.740259 19 H s
Vector 258 Occ=0.000000D+00 E= 2.798688D+00
MO Center= -1.0D-01, -1.4D+00, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
216 0.908267 10 C px 189 0.672768 9 C px
212 -0.676023 10 C px 218 0.609044 10 C pz
358 -0.591449 16 H s 368 0.588720 17 H s
224 0.584298 10 C px 61 -0.570964 3 C px
69 -0.555947 3 C px 123 -0.536143 5 C px
Vector 259 Occ=0.000000D+00 E= 2.804136D+00
MO Center= 7.7D-01, 2.3D-01, -1.1D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 2.950055 6 H s 147 -2.959532 7 H s
119 -2.336245 5 C px 121 -1.603898 5 C pz
92 1.016794 4 C px 115 -0.906987 5 C px
136 -0.880982 6 H s 143 -0.877163 6 H px
146 0.878587 7 H s 166 0.805252 8 C px
Vector 260 Occ=0.000000D+00 E= 2.848093D+00
MO Center= -2.0D+00, -6.3D-01, 2.8D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.594197 1 C s 41 -7.195611 2 O s
346 -5.507647 15 H s 277 4.594029 12 N s
71 4.380691 3 C pz 37 -3.241207 2 O s
12 3.068755 1 C py 69 -2.933460 3 C px
67 2.800841 3 C pz 43 2.716901 2 O py
Vector 261 Occ=0.000000D+00 E= 2.876340D+00
MO Center= -2.6D-01, -1.2D+00, 1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
61 0.936060 3 C px 216 0.809566 10 C px
189 -0.709613 9 C px 57 -0.628639 3 C px
63 0.631278 3 C pz 366 -0.570564 17 H s
137 -0.564187 6 H s 356 0.560427 16 H s
147 0.549888 7 H s 218 0.543606 10 C pz
Vector 262 Occ=0.000000D+00 E= 2.887782D+00
MO Center= 5.1D-01, -5.9D-01, -8.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 1.142091 8 C px 88 -0.884091 4 C px
164 0.771673 8 C pz 158 -0.752801 8 C px
166 -0.606058 8 C px 84 0.601878 4 C px
90 -0.592268 4 C pz 119 0.519579 5 C px
160 -0.509781 8 C pz 137 -0.500365 6 H s
Vector 263 Occ=0.000000D+00 E= 2.936388D+00
MO Center= 6.5D-02, -9.7D-01, -3.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -4.357191 8 C py 169 -4.226858 8 C s
122 4.174346 5 C s 196 -3.723548 9 C s
124 -3.536089 5 C py 118 -3.404921 5 C s
64 2.859794 3 C s 95 2.486798 4 C s
192 2.497713 9 C s 98 -2.462483 4 C pz
Vector 264 Occ=0.000000D+00 E= 2.994531D+00
MO Center= 8.0D-04, -1.3D+00, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 4.975425 12 N s 196 -4.488813 9 C s
10 4.263530 1 C s 194 -4.143370 9 C py
219 3.949175 10 C s 171 -3.511930 8 C py
122 3.433441 5 C s 304 -3.227118 13 O s
192 -2.823796 9 C s 223 -2.674961 10 C s
Vector 265 Occ=0.000000D+00 E= 3.036055D+00
MO Center= 1.8D-02, -1.1D+00, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
189 0.767980 9 C px 61 0.761363 3 C px
216 -0.645553 10 C px 191 0.517590 9 C pz
63 0.511085 3 C pz 185 -0.512011 9 C px
57 -0.490206 3 C px 88 -0.468026 4 C px
218 -0.431906 10 C pz 197 0.414030 9 C px
Vector 266 Occ=0.000000D+00 E= 3.090708D+00
MO Center= 4.3D-01, -3.7D-01, -7.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 10.278702 5 C s 91 -5.864365 4 C s
219 -5.016435 10 C s 192 3.862283 9 C s
10 -3.797811 1 C s 93 2.429427 4 C py
137 -2.406092 6 H s 147 -2.405655 7 H s
94 2.381574 4 C pz 246 -2.385192 11 O s
Vector 267 Occ=0.000000D+00 E= 3.104804D+00
MO Center= -1.2D-01, -6.2D-01, 3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.091996 6 H s 147 -1.022773 7 H s
366 -0.866825 17 H s 356 0.840302 16 H s
88 0.759758 4 C px 123 0.730255 5 C px
119 -0.570247 5 C px 139 -0.546445 6 H s
11 -0.542896 1 C px 149 0.538918 7 H s
Vector 268 Occ=0.000000D+00 E= 3.141747D+00
MO Center= 7.3D-01, -1.5D-01, -1.1D+00, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 13.239548 5 C s 91 -9.656904 4 C s
192 7.107894 9 C s 165 -6.570883 8 C s
64 6.402553 3 C s 219 -5.716041 10 C s
169 4.879597 8 C s 67 -3.506312 3 C pz
93 3.445968 4 C py 168 -3.124199 8 C pz
Vector 269 Occ=0.000000D+00 E= 3.153486D+00
MO Center= -1.7D+00, -1.2D+00, 2.2D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -1.889726 17 H s 356 1.818514 16 H s
11 -1.058926 1 C px 23 0.860567 1 C d -2
13 -0.750048 1 C pz 7 -0.652137 1 C px
24 0.605496 1 C d -1 18 -0.576831 1 C d -2
15 0.507208 1 C px 368 0.453751 17 H s
Vector 270 Occ=0.000000D+00 E= 3.158792D+00
MO Center= -1.4D+00, -1.1D+00, 1.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.975221 1 C s 118 3.197509 5 C s
356 -2.895846 16 H s 366 -2.846395 17 H s
91 -2.742952 4 C s 223 2.374766 10 C s
196 2.298614 9 C s 277 2.280177 12 N s
192 2.222771 9 C s 41 -2.204875 2 O s
Vector 271 Occ=0.000000D+00 E= 3.189856D+00
MO Center= -6.1D-01, -8.5D-01, 7.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.253568 3 C s 91 -4.756510 4 C s
67 -3.789322 3 C pz 192 3.783895 9 C s
221 -3.429674 10 C py 10 3.098372 1 C s
93 2.860996 4 C py 14 2.688329 1 C s
65 2.487140 3 C px 386 -2.386912 19 H s
Vector 272 Occ=0.000000D+00 E= 3.190473D+00
MO Center= 1.1D-01, -1.1D+00, -4.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.210839 6 H s 64 -0.943407 3 C s
119 -0.858292 5 C px 147 -0.785333 7 H s
65 -0.781044 3 C px 123 0.719163 5 C px
91 0.699375 4 C s 121 -0.587095 5 C pz
192 -0.529486 9 C s 221 0.507269 10 C py
Vector 273 Occ=0.000000D+00 E= 3.223842D+00
MO Center= 4.1D-01, -4.3D-01, -7.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.591249 5 C px 137 1.239195 6 H s
147 -1.237042 7 H s 125 1.075966 5 C pz
96 -0.943707 4 C px 138 -0.903174 6 H s
148 0.902580 7 H s 149 0.808845 7 H s
139 -0.803347 6 H s 98 -0.658529 4 C pz
Vector 274 Occ=0.000000D+00 E= 3.263812D+00
MO Center= -6.0D-01, -1.2D+00, 6.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 7.564685 8 C s 165 -3.942075 8 C s
192 3.856507 9 C s 223 -3.617270 10 C s
219 -3.335351 10 C s 98 2.582366 4 C pz
10 -2.389893 1 C s 124 2.210290 5 C py
71 -2.101849 3 C pz 118 2.046750 5 C s
Vector 275 Occ=0.000000D+00 E= 3.277651D+00
MO Center= -4.7D-02, -1.3D+00, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 4.797338 5 C s 94 2.586070 4 C pz
219 -2.392562 10 C s 10 -2.213759 1 C s
198 -1.809645 9 C py 386 1.796770 19 H s
92 -1.656851 4 C px 66 -1.576005 3 C py
222 -1.499240 10 C pz 376 1.481574 18 H s
Vector 276 Occ=0.000000D+00 E= 3.297944D+00
MO Center= -3.6D-01, -7.5D-01, 3.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.213208 5 C s 165 -3.964513 8 C s
94 3.717013 4 C pz 66 -3.613394 3 C py
194 3.336789 9 C py 221 -3.138465 10 C py
219 -2.906535 10 C s 92 -2.343088 4 C px
41 2.070653 2 O s 225 -2.065345 10 C py
Vector 277 Occ=0.000000D+00 E= 3.301821D+00
MO Center= -3.3D-02, -6.6D-01, -9.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.726527 5 C px 138 -0.525296 6 H s
148 0.517385 7 H s 125 0.492828 5 C pz
74 -0.475306 3 C d 0 170 -0.446321 8 C px
96 -0.387933 4 C px 147 -0.364422 7 H s
137 0.352321 6 H s 25 -0.348888 1 C d 0
Vector 278 Occ=0.000000D+00 E= 3.305281D+00
MO Center= -3.1D-01, -1.3D+00, 1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.863003 9 C s 10 3.364972 1 C s
122 3.092370 5 C s 196 -3.105326 9 C s
171 -3.004405 8 C py 118 -2.823291 5 C s
66 2.753099 3 C py 64 2.556715 3 C s
222 2.278973 10 C pz 67 -2.266799 3 C pz
Vector 279 Occ=0.000000D+00 E= 3.340819D+00
MO Center= 2.8D-01, 3.5D-02, -4.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.626366 8 C s 10 4.204503 1 C s
165 -3.736716 8 C s 64 -3.490178 3 C s
118 -3.332009 5 C s 91 2.832097 4 C s
137 2.709761 6 H s 147 2.704982 7 H s
223 -2.699534 10 C s 120 -2.611760 5 C py
Vector 280 Occ=0.000000D+00 E= 3.350056D+00
MO Center= -1.8D-01, -8.6D-01, 7.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 0.731232 7 H s 119 0.726601 5 C px
137 -0.716538 6 H s 121 0.491339 5 C pz
25 0.482717 1 C d 0 356 0.462290 16 H s
366 -0.463310 17 H s 92 -0.442198 4 C px
72 -0.405487 3 C d -2 20 -0.372144 1 C d 0
Vector 281 Occ=0.000000D+00 E= 3.374945D+00
MO Center= 2.2D-01, -5.8D-01, -4.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 4.852806 8 C py 196 4.448198 9 C s
122 -3.146446 5 C s 124 3.008147 5 C py
219 2.716058 10 C s 64 -2.561595 3 C s
169 2.479916 8 C s 199 -2.327125 9 C pz
125 2.102099 5 C pz 273 2.096120 12 N s
Vector 282 Occ=0.000000D+00 E= 3.380811D+00
MO Center= -4.1D-01, -6.6D-01, 4.5D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
366 -0.653818 17 H s 25 0.627843 1 C d 0
65 0.500186 3 C px 20 -0.465536 1 C d 0
13 -0.447784 1 C pz 101 0.437271 4 C d 0
10 0.425363 1 C s 356 0.424501 16 H s
64 0.414768 3 C s 11 -0.389720 1 C px
Vector 283 Occ=0.000000D+00 E= 3.384774D+00
MO Center= -4.1D-01, -1.3D+00, 3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.047740 1 C s 64 7.676438 3 C s
219 -5.362009 10 C s 118 5.149953 5 C s
91 -5.084671 4 C s 41 -3.949110 2 O s
93 3.140744 4 C py 71 2.707816 3 C pz
169 -2.532212 8 C s 37 -2.440705 2 O s
Vector 284 Occ=0.000000D+00 E= 3.399144D+00
MO Center= -2.8D-01, -1.2D+00, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.659189 3 C s 169 -4.001473 8 C s
219 -2.918911 10 C s 223 2.855258 10 C s
118 -2.530860 5 C s 93 2.312543 4 C py
91 -2.183452 4 C s 67 -1.942904 3 C pz
94 -1.883041 4 C pz 276 1.782763 12 N pz
Vector 285 Occ=0.000000D+00 E= 3.447174D+00
MO Center= 1.5D-01, -1.0D+00, -4.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.230259 8 C s 119 1.203953 5 C px
137 -0.934643 6 H s 37 0.867809 2 O s
138 -0.707628 6 H s 148 0.708153 7 H s
121 0.700183 5 C pz 147 0.688977 7 H s
96 -0.670689 4 C px 91 -0.613579 4 C s
Vector 286 Occ=0.000000D+00 E= 3.447665D+00
MO Center= -7.1D-01, -7.2D-01, 9.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.567049 8 C s 37 3.304325 2 O s
91 -2.285040 4 C s 223 -2.065508 10 C s
12 -1.781486 1 C py 71 -1.422393 3 C pz
124 1.420557 5 C py 39 -1.370603 2 O py
98 1.369244 4 C pz 273 1.354759 12 N s
Vector 287 Occ=0.000000D+00 E= 3.473540D+00
MO Center= 3.7D-01, -8.4D-01, -7.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.953819 5 C px 173 0.662961 8 C d -2
121 0.625202 5 C pz 178 -0.584104 8 C d -2
137 -0.530386 6 H s 92 -0.525460 4 C px
147 0.511203 7 H s 104 -0.422149 4 C d -2
174 0.419444 8 C d -1 123 -0.396872 5 C px
Vector 288 Occ=0.000000D+00 E= 3.481863D+00
MO Center= -4.0D-01, -1.1D+00, 3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.873757 3 C s 66 2.826371 3 C py
91 -2.059867 4 C s 71 1.969830 3 C pz
221 1.925171 10 C py 122 1.844419 5 C s
169 -1.841578 8 C s 10 -1.829986 1 C s
93 1.753581 4 C py 40 1.740298 2 O pz
Vector 289 Occ=0.000000D+00 E= 3.510255D+00
MO Center= 1.9D-01, -9.5D-01, -4.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 7.661411 5 C s 64 -5.018639 3 C s
94 4.733272 4 C pz 192 -3.745530 9 C s
92 -3.277184 4 C px 66 -3.054180 3 C py
165 -2.622656 8 C s 219 2.206338 10 C s
41 2.128610 2 O s 121 2.024206 5 C pz
Vector 290 Occ=0.000000D+00 E= 3.526425D+00
MO Center= 6.1D-02, -1.2D+00, -3.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -8.027491 10 C s 118 -7.777359 5 C s
91 7.611288 4 C s 192 5.099934 9 C s
93 -4.259491 4 C py 64 -3.202953 3 C s
66 -2.600667 3 C py 194 2.151789 9 C py
386 2.008677 19 H s 167 1.760709 8 C py
Vector 291 Occ=0.000000D+00 E= 3.527319D+00
MO Center= 1.9D-01, -9.1D-01, -4.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 0.835202 5 C px 147 0.778976 7 H s
137 -0.736025 6 H s 115 0.601457 5 C px
193 -0.596106 9 C px 205 -0.557026 9 C d -2
121 0.548541 5 C pz 7 -0.511948 1 C px
180 0.495860 8 C d 0 106 0.487112 4 C d 0
Vector 292 Occ=0.000000D+00 E= 3.543048D+00
MO Center= 2.4D-02, -6.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 6.888627 9 C s 219 -6.406165 10 C s
118 5.786022 5 C s 94 4.583416 4 C pz
66 -3.712050 3 C py 91 -3.652539 4 C s
67 -3.397625 3 C pz 121 3.132710 5 C pz
93 2.825383 4 C py 92 -2.656188 4 C px
Vector 293 Occ=0.000000D+00 E= 3.545603D+00
MO Center= -1.7D+00, -1.1D+00, 2.3D+00, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
356 3.380216 16 H s 366 -3.382849 17 H s
7 -2.927702 1 C px 11 -2.202301 1 C px
9 -1.982456 1 C pz 13 -1.490241 1 C pz
363 1.304641 16 H py 23 1.244823 1 C d -2
3 1.125792 1 C px 372 -1.107811 17 H px
Vector 294 Occ=0.000000D+00 E= 3.581928D+00
MO Center= 3.7D-01, -4.1D-01, -6.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.463220 5 C px 137 -1.388313 6 H s
147 1.323303 7 H s 115 1.035733 5 C px
121 1.013383 5 C pz 133 -0.963211 5 C d 0
96 -0.860801 4 C px 148 0.688408 7 H s
117 0.683673 5 C pz 138 -0.683348 6 H s
Vector 295 Occ=0.000000D+00 E= 3.597592D+00
MO Center= 7.1D-01, -6.9D-03, -1.1D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
147 -3.375614 7 H s 137 3.356980 6 H s
115 -2.527056 5 C px 119 -2.283392 5 C px
117 -1.697119 5 C pz 121 -1.523603 5 C pz
143 -1.373180 6 H px 155 -1.245065 7 H pz
131 -1.178087 5 C d -2 138 1.009109 6 H s
Vector 296 Occ=0.000000D+00 E= 3.599800D+00
MO Center= -1.6D-01, -1.1D+00, -1.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 7.092820 3 C s 165 5.225193 8 C s
219 -4.738558 10 C s 277 -3.549778 12 N s
192 -3.324058 9 C s 93 2.832060 4 C py
97 1.969490 4 C py 67 -1.867683 3 C pz
331 1.765522 14 O s 346 -1.698238 15 H s
Vector 297 Occ=0.000000D+00 E= 3.613453D+00
MO Center= 2.5D-02, -7.8D-01, -2.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 5.270965 10 C s 91 -4.584490 4 C s
120 3.926191 5 C py 165 3.822560 8 C s
167 3.636531 8 C py 121 2.478561 5 C pz
64 -2.153458 3 C s 66 2.094388 3 C py
221 1.910389 10 C py 346 -1.587542 15 H s
Vector 298 Occ=0.000000D+00 E= 3.648871D+00
MO Center= 8.1D-02, -4.5D-01, -2.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.387911 9 C s 118 3.966872 5 C s
64 -3.308772 3 C s 91 3.292664 4 C s
169 2.911082 8 C s 221 2.681879 10 C py
165 -2.589755 8 C s 120 -2.516768 5 C py
277 -2.326778 12 N s 168 -2.225246 8 C pz
Vector 299 Occ=0.000000D+00 E= 3.650432D+00
MO Center= -1.5D-01, -1.2D+00, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
220 -0.661534 10 C px 207 0.648393 9 C d 0
366 -0.640237 17 H s 356 0.576746 16 H s
193 0.573864 9 C px 11 -0.558403 1 C px
202 -0.505759 9 C d 0 234 0.497242 10 C d 0
222 -0.487419 10 C pz 178 -0.484385 8 C d -2
Vector 300 Occ=0.000000D+00 E= 3.668208D+00
MO Center= 1.1D-01, -5.6D-02, -1.8D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
133 -1.090983 5 C d 0 137 -1.044129 6 H s
104 -1.022685 4 C d -2 147 1.016613 7 H s
79 0.999552 3 C d 0 165 -0.977987 8 C s
115 0.888511 5 C px 67 -0.814473 3 C pz
192 0.816079 9 C s 195 -0.795327 9 C pz
Vector 301 Occ=0.000000D+00 E= 3.669640D+00
MO Center= -1.2D-01, -9.4D-01, -3.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.807301 8 C s 192 -4.741234 9 C s
169 -4.125235 8 C s 64 -3.537967 3 C s
221 3.178759 10 C py 195 2.701246 9 C pz
194 -2.670608 9 C py 193 -2.358373 9 C px
91 2.215573 4 C s 168 2.218947 8 C pz
Vector 302 Occ=0.000000D+00 E= 3.692625D+00
MO Center= 1.2D-01, -8.2D-01, -3.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.713973 4 C s 118 -4.757206 5 C s
66 -3.184874 3 C py 196 2.855413 9 C s
171 2.704683 8 C py 122 -2.377231 5 C s
376 2.373315 18 H s 206 -2.204647 9 C d -1
233 -2.187067 10 C d -1 64 -2.115454 3 C s
Vector 303 Occ=0.000000D+00 E= 3.764008D+00
MO Center= 8.3D-02, 4.4D-01, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.065035 3 C s 96 -1.000686 4 C px
133 -0.973800 5 C d 0 106 -0.904619 4 C d 0
77 0.797887 3 C d -2 270 0.795614 12 N px
91 -0.686939 4 C s 123 0.628827 5 C px
219 -0.612612 10 C s 131 -0.606458 5 C d -2
Vector 304 Occ=0.000000D+00 E= 3.766179D+00
MO Center= -6.6D-01, -8.7D-01, 7.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.970835 3 C s 91 -6.173700 4 C s
219 -5.500803 10 C s 165 -4.347851 8 C s
118 3.551666 5 C s 221 -3.039385 10 C py
277 2.928051 12 N s 194 2.722784 9 C py
192 2.360485 9 C s 37 -2.280739 2 O s
Vector 305 Occ=0.000000D+00 E= 3.788429D+00
MO Center= -6.1D-01, -7.3D-01, 7.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 -7.934433 5 C s 91 7.268015 4 C s
192 -5.762783 9 C s 169 -5.499701 8 C s
165 4.627966 8 C s 37 -4.545492 2 O s
219 4.197845 10 C s 223 3.873999 10 C s
196 2.796747 9 C s 64 -2.669327 3 C s
Vector 306 Occ=0.000000D+00 E= 3.803980D+00
MO Center= -1.5D+00, -1.4D+00, 1.9D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
96 0.708415 4 C px 69 -0.643667 3 C px
123 -0.570523 5 C px 349 0.489069 15 H px
370 0.485969 17 H py 361 -0.482164 16 H pz
98 0.474000 4 C pz 71 -0.428198 3 C pz
369 -0.409085 17 H px 224 0.406408 10 C px
Vector 307 Occ=0.000000D+00 E= 3.816120D+00
MO Center= 2.6D-01, 8.7D-01, -1.9D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 1.044232 5 C d -2 270 1.012209 12 N px
266 -0.737143 12 N px 96 -0.688627 4 C px
272 0.675287 12 N pz 132 0.658874 5 C d -1
104 -0.584824 4 C d -2 65 -0.562699 3 C px
79 0.546508 3 C d 0 105 -0.490128 4 C d -1
Vector 308 Occ=0.000000D+00 E= 3.822893D+00
MO Center= -2.7D-01, -7.0D-01, 2.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 8.331429 3 C s 91 -7.847975 4 C s
118 6.060779 5 C s 219 -5.874036 10 C s
165 -3.932402 8 C s 192 3.632737 9 C s
67 -2.751054 3 C pz 221 -2.634021 10 C py
66 -2.237817 3 C py 93 2.098306 4 C py
Vector 309 Occ=0.000000D+00 E= 3.871741D+00
MO Center= 3.6D-01, -7.2D-01, -7.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.068393 5 C s 94 2.807121 4 C pz
66 -2.696054 3 C py 92 -2.079611 4 C px
277 1.995705 12 N s 14 -1.904291 1 C s
71 1.762989 3 C pz 64 -1.578091 3 C s
167 -1.515180 8 C py 122 1.495287 5 C s
Vector 310 Occ=0.000000D+00 E= 3.892769D+00
MO Center= -1.5D-01, -2.6D-01, 1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.238446 8 C s 223 -3.511430 10 C s
196 -2.201427 9 C s 192 -1.871585 9 C s
105 -1.842780 4 C d -1 98 1.821103 4 C pz
93 -1.804120 4 C py 222 -1.800567 10 C pz
67 1.729255 3 C pz 10 -1.710495 1 C s
Vector 311 Occ=0.000000D+00 E= 3.916506D+00
MO Center= -8.1D-02, -2.5D-01, 6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 5.182830 5 C s 94 2.953268 4 C pz
169 2.944736 8 C s 66 -2.510866 3 C py
165 -2.324628 8 C s 92 -2.137851 4 C px
221 -2.100382 10 C py 78 1.739987 3 C d -1
192 1.730801 9 C s 386 -1.713597 19 H s
Vector 312 Occ=0.000000D+00 E= 3.928019D+00
MO Center= -1.3D+00, -1.6D+00, 1.5D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -0.551781 16 H px 359 0.534118 16 H px
374 -0.519824 17 H pz 371 0.512793 17 H pz
370 -0.483423 17 H py 7 -0.430628 1 C px
360 0.416903 16 H py 379 0.354544 18 H px
373 0.302415 17 H py 382 -0.298226 18 H px
Vector 313 Occ=0.000000D+00 E= 3.939729D+00
MO Center= 7.0D-01, 1.6D-01, -1.0D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 0.849240 5 C px 115 -0.690552 5 C px
153 -0.692623 7 H px 119 0.684988 5 C px
150 0.685415 7 H px 142 0.603703 6 H pz
125 0.555320 5 C pz 138 -0.547510 6 H s
145 -0.537218 6 H pz 148 0.518958 7 H s
Vector 314 Occ=0.000000D+00 E= 3.982993D+00
MO Center= -3.4D-01, -2.0D+00, 5.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
379 0.689464 18 H px 382 -0.586899 18 H px
11 -0.500306 1 C px 381 0.468211 18 H pz
349 -0.419658 15 H px 384 -0.399314 18 H pz
357 0.385418 16 H s 367 -0.384151 17 H s
119 0.381986 5 C px 389 0.374237 19 H px
Vector 315 Occ=0.000000D+00 E= 3.993115D+00
MO Center= -3.5D-01, -1.1D+00, 2.7D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 4.566902 8 C s 223 -3.618666 10 C s
37 3.101007 2 O s 225 2.205653 10 C py
198 -2.164029 9 C py 233 -2.174434 10 C d -1
386 -2.067240 19 H s 118 1.982279 5 C s
196 -1.880341 9 C s 70 -1.739133 3 C py
Vector 316 Occ=0.000000D+00 E= 4.008292D+00
MO Center= 6.1D-01, 2.0D-01, -8.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 0.558253 6 H py 151 -0.553771 7 H py
96 0.523341 4 C px 152 -0.469891 7 H pz
142 0.451332 6 H pz 106 -0.412326 4 C d 0
144 -0.383190 6 H py 154 0.383841 7 H py
98 0.368729 4 C pz 69 -0.346377 3 C px
Vector 317 Occ=0.000000D+00 E= 4.016250D+00
MO Center= -3.3D-01, -1.7D+00, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
389 0.582830 19 H px 96 0.572437 4 C px
392 -0.556711 19 H px 123 -0.535074 5 C px
379 -0.495988 18 H px 382 0.489218 18 H px
11 -0.448815 1 C px 69 -0.418339 3 C px
98 0.400243 4 C pz 119 -0.396589 5 C px
Vector 318 Occ=0.000000D+00 E= 4.075144D+00
MO Center= 9.6D-02, -6.3D-01, -2.8D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 3.307547 8 C s 192 -3.319062 9 C s
219 2.414046 10 C s 376 2.022649 18 H s
118 -1.994433 5 C s 209 1.826877 9 C d 2
169 -1.680899 8 C s 194 -1.610670 9 C py
37 1.597019 2 O s 233 -1.475120 10 C d -1
Vector 319 Occ=0.000000D+00 E= 4.097823D+00
MO Center= -1.3D-01, -5.7D-01, 6.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.467866 3 C s 91 -6.305008 4 C s
219 -4.517841 10 C s 196 3.873089 9 C s
273 3.608123 12 N s 223 3.341783 10 C s
37 -3.172555 2 O s 169 -2.925132 8 C s
118 2.754756 5 C s 171 2.624993 8 C py
Vector 320 Occ=0.000000D+00 E= 4.111981D+00
MO Center= -1.2D+00, -1.2D+00, 1.6D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 2.306139 5 C s 64 1.847489 3 C s
277 -1.466979 12 N s 94 1.283193 4 C pz
219 -1.177592 10 C s 91 -1.162257 4 C s
165 -1.164423 8 C s 169 -1.164701 8 C s
304 1.159305 13 O s 10 -1.044430 1 C s
Vector 321 Occ=0.000000D+00 E= 4.133270D+00
MO Center= -7.8D-01, -1.2D+00, 9.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.165045 3 C s 91 -3.336627 4 C s
386 2.702175 19 H s 66 2.609560 3 C py
93 2.069526 4 C py 376 -1.915448 18 H s
233 1.814727 10 C d -1 209 -1.701510 9 C d 2
232 -1.476152 10 C d -2 118 -1.331137 5 C s
Vector 322 Occ=0.000000D+00 E= 4.146825D+00
MO Center= -1.7D+00, -1.5D+00, 2.3D+00, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
364 -0.635427 16 H pz 11 0.605654 1 C px
352 -0.581848 15 H px 372 -0.572399 17 H px
349 0.544085 15 H px 25 0.526168 1 C d 0
361 0.524306 16 H pz 392 -0.510997 19 H px
389 0.482541 19 H px 13 0.406289 1 C pz
Vector 323 Occ=0.000000D+00 E= 4.158986D+00
MO Center= -2.5D-01, -8.5D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 4.429694 9 C s 219 -3.958451 10 C s
165 -2.975553 8 C s 66 -2.736671 3 C py
376 -2.474978 18 H s 94 2.300236 4 C pz
118 2.056239 5 C s 246 2.025988 11 O s
277 1.875867 12 N s 92 -1.562566 4 C px
Vector 324 Occ=0.000000D+00 E= 4.223477D+00
MO Center= 3.1D-01, -6.0D-01, -6.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 10.667163 3 C s 219 -8.575731 10 C s
91 -8.114886 4 C s 118 6.699864 5 C s
192 6.730274 9 C s 93 5.338148 4 C py
165 -4.435122 8 C s 67 -3.142749 3 C pz
120 -3.127997 5 C py 10 -2.626543 1 C s
Vector 325 Occ=0.000000D+00 E= 4.259799D+00
MO Center= -8.2D-01, -1.5D+00, 8.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 7.394135 9 C s 219 -5.660805 10 C s
165 -4.601420 8 C s 10 4.355897 1 C s
118 4.263099 5 C s 169 2.936811 8 C s
91 -2.200070 4 C s 194 1.991741 9 C py
94 1.782426 4 C pz 168 -1.684638 8 C pz
Vector 326 Occ=0.000000D+00 E= 4.291236D+00
MO Center= -5.1D-01, -1.4D+00, 4.6D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
222 4.353108 10 C pz 195 4.062138 9 C pz
192 3.831668 9 C s 118 3.677414 5 C s
167 -3.026694 8 C py 91 -2.764955 4 C s
193 -2.651589 9 C px 10 2.606572 1 C s
220 -2.560201 10 C px 221 2.502643 10 C py
Vector 327 Occ=0.000000D+00 E= 4.321347D+00
MO Center= 5.7D-01, -3.8D-01, -9.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 7.276458 4 C s 64 -6.468402 3 C s
118 -3.951267 5 C s 93 -3.919312 4 C py
121 -2.388871 5 C pz 219 -2.320194 10 C s
169 2.230065 8 C s 168 1.900439 8 C pz
223 -1.830746 10 C s 66 -1.774122 3 C py
Vector 328 Occ=0.000000D+00 E= 4.353834D+00
MO Center= 3.8D-01, -5.8D-01, -6.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 6.674270 8 C s 91 5.629649 4 C s
219 4.104380 10 C s 223 -3.960610 10 C s
66 -3.906590 3 C py 64 -3.743996 3 C s
192 -3.388746 9 C s 222 -3.112821 10 C pz
195 -2.867936 9 C pz 120 -2.287722 5 C py
Vector 329 Occ=0.000000D+00 E= 4.394849D+00
MO Center= 8.4D-02, 2.2D-01, -7.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 8.006181 8 C s 192 5.379530 9 C s
124 4.403524 5 C py 122 -4.172866 5 C s
120 -4.044627 5 C py 171 3.957814 8 C py
66 3.743220 3 C py 94 -3.513073 4 C pz
64 3.473611 3 C s 98 3.469617 4 C pz
Vector 330 Occ=0.000000D+00 E= 4.412923D+00
MO Center= -6.0D-01, -5.8D-01, 7.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.615169 1 C s 66 -3.153645 3 C py
221 -3.040362 10 C py 91 -3.020101 4 C s
64 2.927530 3 C s 118 2.647646 5 C s
10 2.392930 1 C s 94 2.396307 4 C pz
169 2.136294 8 C s 120 2.096846 5 C py
Vector 331 Occ=0.000000D+00 E= 4.433624D+00
MO Center= -2.3D-01, -4.7D-01, 2.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 -3.446997 9 C s 91 3.302778 4 C s
37 -2.626988 2 O s 14 2.560363 1 C s
118 -2.267418 5 C s 10 2.159800 1 C s
386 1.981453 19 H s 66 -1.768217 3 C py
233 1.463180 10 C d -1 97 1.433384 4 C py
Vector 332 Occ=0.000000D+00 E= 4.495220D+00
MO Center= -5.9D-01, 2.2D-01, 9.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.431178 10 C s 331 -3.355850 14 O s
91 -3.196520 4 C s 10 -2.930210 1 C s
304 2.717497 13 O s 280 -2.697926 12 N pz
66 2.648746 3 C py 192 -2.284883 9 C s
70 2.265841 3 C py 225 -2.041992 10 C py
Vector 333 Occ=0.000000D+00 E= 4.666117D+00
MO Center= 2.1D-01, 7.2D-01, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.951724 4 C s 192 -4.088424 9 C s
219 4.037360 10 C s 118 -3.895628 5 C s
273 -3.412936 12 N s 64 -2.669055 3 C s
67 1.870599 3 C pz 196 1.782526 9 C s
66 1.748923 3 C py 376 1.747926 18 H s
Vector 334 Occ=0.000000D+00 E= 4.711052D+00
MO Center= -1.7D-01, -6.2D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 -4.844954 10 C s 91 4.753392 4 C s
386 3.522943 19 H s 273 -2.864513 12 N s
192 2.492676 9 C s 277 -2.503309 12 N s
233 2.431817 10 C d -1 376 -2.266208 18 H s
97 1.943005 4 C py 232 -1.852867 10 C d -2
Vector 335 Occ=0.000000D+00 E= 4.822619D+00
MO Center= 1.6D-01, 1.9D+00, 1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 0.753402 12 N d 0 288 -0.751675 12 N d 0
285 -0.563017 12 N d 2 137 0.556052 6 H s
106 0.546559 4 C d 0 147 -0.548067 7 H s
290 0.543648 12 N d 2 133 0.414085 5 C d 0
282 -0.378065 12 N d -1 281 -0.347915 12 N d -2
Vector 336 Occ=0.000000D+00 E= 4.843942D+00
MO Center= 1.4D-01, 2.0D+00, 2.3D-01, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
281 0.866596 12 N d -2 286 -0.759398 12 N d -2
282 0.506640 12 N d -1 104 -0.476414 4 C d -2
283 0.462129 12 N d 0 288 -0.445996 12 N d 0
287 -0.438872 12 N d -1 274 0.340774 12 N px
105 -0.329202 4 C d -1 92 -0.306565 4 C px
Vector 337 Occ=0.000000D+00 E= 4.854221D+00
MO Center= 1.5D-01, -1.1D+00, -4.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.157616 4 C s 192 1.857557 9 C s
219 1.677574 10 C s 196 1.436133 9 C s
225 -1.380464 10 C py 10 -1.324395 1 C s
223 1.314357 10 C s 233 1.281998 10 C d -1
273 -1.277531 12 N s 386 1.265028 19 H s
Vector 338 Occ=0.000000D+00 E= 4.904110D+00
MO Center= 6.8D-01, -1.2D+00, -1.3D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 -3.709835 8 C py 122 3.532439 5 C s
196 -3.426130 9 C s 95 2.169599 4 C s
169 -2.131173 8 C s 192 -2.121539 9 C s
124 -2.028252 5 C py 98 -1.955701 4 C pz
125 -1.689036 5 C pz 219 1.674852 10 C s
Vector 339 Occ=0.000000D+00 E= 4.996558D+00
MO Center= -1.7D-01, 2.1D+00, 7.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 0.971016 13 O px 293 -0.794458 13 O px
324 -0.654046 14 O px 299 0.647152 13 O pz
301 -0.624829 13 O px 320 0.536858 14 O px
295 -0.530751 13 O pz 326 -0.435789 14 O pz
303 -0.420468 13 O pz 123 0.414254 5 C px
Vector 340 Occ=0.000000D+00 E= 5.002377D+00
MO Center= 4.0D-01, 7.0D-01, -4.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.080501 4 C s 64 -3.691592 3 C s
118 -3.088296 5 C s 165 2.041784 8 C s
219 2.008386 10 C s 192 -1.901636 9 C s
122 -1.797147 5 C s 273 -1.523717 12 N s
117 -1.492380 5 C pz 90 -1.451313 4 C pz
Vector 341 Occ=0.000000D+00 E= 5.012306D+00
MO Center= -7.1D-01, 1.2D-01, 1.1D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
34 0.800843 2 O px 7 -0.727495 1 C px
30 -0.638813 2 O px 324 0.632073 14 O px
356 0.553197 16 H s 366 -0.552388 17 H s
69 -0.547447 3 C px 36 0.539701 2 O pz
38 -0.541114 2 O px 320 -0.512836 14 O px
Vector 342 Occ=0.000000D+00 E= 5.018925D+00
MO Center= -4.8D-02, 2.0D+00, 5.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
324 0.885264 14 O px 297 0.783689 13 O px
278 -0.731260 12 N px 320 -0.709831 14 O px
328 -0.659001 14 O px 293 -0.628856 13 O px
301 -0.595650 13 O px 326 0.591928 14 O pz
299 0.521434 13 O pz 322 -0.475070 14 O pz
Vector 343 Occ=0.000000D+00 E= 5.029432D+00
MO Center= -1.2D+00, -9.9D-01, 1.6D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.853879 1 C px 34 0.755176 2 O px
38 -0.724402 2 O px 356 -0.621170 16 H s
366 0.620499 17 H s 30 -0.583278 2 O px
9 0.573049 1 C pz 18 -0.551777 1 C d -2
36 0.509651 2 O pz 369 0.507327 17 H px
Vector 344 Occ=0.000000D+00 E= 5.052620D+00
MO Center= 8.1D-02, 2.1D+00, 3.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -4.111542 13 O s 331 4.040310 14 O s
169 3.827859 8 C s 280 3.401535 12 N pz
124 2.546044 5 C py 278 -2.321917 12 N px
125 1.528871 5 C pz 10 1.274962 1 C s
223 -1.277312 10 C s 70 -1.253730 3 C py
Vector 345 Occ=0.000000D+00 E= 5.057744D+00
MO Center= 1.1D+00, -5.7D-01, -1.8D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
243 0.950197 11 O px 115 0.767385 5 C px
239 -0.758328 11 O px 245 0.641621 11 O pz
247 -0.626049 11 O px 137 -0.608710 6 H s
147 0.610313 7 H s 140 0.530632 6 H px
117 0.511081 5 C pz 241 -0.512516 11 O pz
Vector 346 Occ=0.000000D+00 E= 5.071968D+00
MO Center= 9.7D-01, -4.6D-02, -1.4D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
123 1.325013 5 C px 170 -0.961731 8 C px
125 0.900307 5 C pz 96 -0.851618 4 C px
138 -0.838553 6 H s 115 -0.831922 5 C px
148 0.826362 7 H s 243 0.706708 11 O px
137 0.668173 6 H s 140 -0.668232 6 H px
Vector 347 Occ=0.000000D+00 E= 5.085080D+00
MO Center= -1.8D+00, -8.6D-01, 2.5D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 2.805326 8 C s 223 -2.059183 10 C s
192 -1.744905 9 C s 91 1.463867 4 C s
14 1.357010 1 C s 66 -1.302572 3 C py
346 -1.303733 15 H s 331 1.248376 14 O s
8 1.214211 1 C py 222 -1.188083 10 C pz
Vector 348 Occ=0.000000D+00 E= 5.099334D+00
MO Center= -1.9D-02, 1.4D+00, 3.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.338410 4 C s 169 -2.487264 8 C s
64 -2.317139 3 C s 124 -2.295202 5 C py
66 -1.787463 3 C py 196 -1.698463 9 C s
95 1.675788 4 C s 122 1.608216 5 C s
62 -1.519345 3 C py 171 -1.489508 8 C py
Vector 349 Occ=0.000000D+00 E= 5.147779D+00
MO Center= 9.3D-02, 1.2D+00, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 -4.858186 12 N s 169 4.514027 8 C s
331 3.324315 14 O s 279 -2.303161 12 N py
124 2.245906 5 C py 93 -2.227197 4 C py
97 2.071385 4 C py 62 -1.892948 3 C py
67 1.766581 3 C pz 273 1.680156 12 N s
Vector 350 Occ=0.000000D+00 E= 5.185130D+00
MO Center= -3.2D-01, -2.0D+00, 3.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
192 3.029850 9 C s 219 -2.582873 10 C s
218 1.960116 10 C pz 10 1.939231 1 C s
191 1.595186 9 C pz 222 1.566924 10 C pz
91 -1.486872 4 C s 198 -1.450527 9 C py
225 1.387516 10 C py 195 1.365287 9 C pz
Vector 351 Occ=0.000000D+00 E= 5.356709D+00
MO Center= 1.2D+00, -1.3D+00, -2.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
196 5.421371 9 C s 171 5.250041 8 C py
122 -3.625932 5 C s 223 3.582942 10 C s
167 -3.151226 8 C py 124 2.703100 5 C py
199 -2.674624 9 C pz 95 -2.133202 4 C s
120 -2.100144 5 C py 125 2.079102 5 C pz
Vector 352 Occ=0.000000D+00 E= 5.462266D+00
MO Center= -2.4D-01, 1.6D+00, 7.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 5.440830 12 N s 93 -3.360781 4 C py
97 -2.859176 4 C py 64 -2.821783 3 C s
275 -2.372080 12 N py 91 2.057737 4 C s
304 -2.056907 13 O s 66 -1.919297 3 C py
118 -1.704680 5 C s 89 -1.448056 4 C py
Vector 353 Occ=0.000000D+00 E= 5.488845D+00
MO Center= -2.5D-01, 1.4D+00, 6.7D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 3.727444 5 C s 304 -2.544611 13 O s
66 -2.364926 3 C py 287 -2.009284 12 N d -1
165 -1.883653 8 C s 94 1.814590 4 C pz
37 1.694020 2 O s 331 1.681078 14 O s
106 -1.637279 4 C d 0 219 -1.590191 10 C s
Vector 354 Occ=0.000000D+00 E= 5.526458D+00
MO Center= -2.3D-01, 8.9D-01, 5.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 2.352573 3 C py 221 1.964429 10 C py
37 -1.644404 2 O s 94 -1.591047 4 C pz
165 1.293703 8 C s 219 1.284661 10 C s
275 -1.240378 12 N py 105 -1.190724 4 C d -1
35 1.140908 2 O py 300 1.122113 13 O s
Vector 355 Occ=0.000000D+00 E= 5.933987D+00
MO Center= -6.4D-01, 4.1D-01, 1.0D+00, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 3.240162 12 N s 277 -2.780521 12 N s
10 2.383046 1 C s 37 -2.184901 2 O s
91 -2.177548 4 C s 219 -1.871707 10 C s
124 -1.724556 5 C py 97 1.711879 4 C py
171 -1.679734 8 C py 196 -1.530506 9 C s
Vector 356 Occ=0.000000D+00 E= 6.008627D+00
MO Center= 6.0D-02, 8.5D-01, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.486085 4 C s 246 2.281336 11 O s
273 -2.268024 12 N s 37 -2.129313 2 O s
327 1.742142 14 O s 277 1.608969 12 N s
300 1.595713 13 O s 271 -1.400357 12 N py
124 1.380692 5 C py 304 -1.236783 13 O s
Vector 357 Occ=0.000000D+00 E= 6.040513D+00
MO Center= 1.2D+00, -6.3D-01, -1.9D+00, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
246 3.988069 11 O s 169 3.006833 8 C s
165 -2.462534 8 C s 277 -2.162680 12 N s
164 2.072523 8 C pz 223 -1.937799 10 C s
245 1.617117 11 O pz 273 1.394831 12 N s
162 -1.314310 8 C px 196 -1.270206 9 C s
Vector 358 Occ=0.000000D+00 E= 6.318669D+00
MO Center= 7.2D-02, 2.4D+00, 4.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.603620 13 O s 327 -3.079157 14 O s
118 3.011076 5 C s 64 -2.486057 3 C s
94 2.377544 4 C pz 276 -2.267018 12 N pz
304 -2.073198 13 O s 272 -1.991756 12 N pz
331 1.915309 14 O s 92 -1.723514 4 C px
Vector 359 Occ=0.000000D+00 E= 6.721292D+00
MO Center= -8.2D-02, 2.5D+00, 6.8D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
308 0.639430 13 O d -2 309 0.487820 13 O d -1
337 -0.455806 14 O d 0 312 0.364564 13 O d 2
313 -0.316008 13 O d -2 335 -0.310676 14 O d -2
310 -0.276207 13 O d 0 338 0.244945 14 O d 1
314 -0.240437 13 O d -1 342 0.212154 14 O d 0
Vector 360 Occ=0.000000D+00 E= 6.747729D+00
MO Center= 3.6D-01, 2.5D+00, 2.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
335 0.645489 14 O d -2 123 0.539661 5 C px
308 0.519204 13 O d -2 337 0.454686 14 O d 0
96 -0.448042 4 C px 125 0.359383 5 C pz
336 0.357112 14 O d -1 309 0.347882 13 O d -1
340 -0.322942 14 O d -2 98 -0.305376 4 C pz
Vector 361 Occ=0.000000D+00 E= 6.795588D+00
MO Center= 1.6D+00, -1.5D+00, -2.6D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
254 0.841532 11 O d -2 255 0.616671 11 O d -1
259 -0.448627 11 O d -2 258 0.367439 11 O d 2
260 -0.328435 11 O d -1 178 0.275943 8 C d -2
179 0.200900 8 C d -1 263 -0.195183 11 O d 2
131 0.191078 5 C d -2 256 -0.186142 11 O d 0
Vector 362 Occ=0.000000D+00 E= 6.845079D+00
MO Center= -1.2D-01, 1.9D+00, 6.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.684051 3 C s 66 1.540727 3 C py
10 -1.432733 1 C s 94 -1.415961 4 C pz
118 -1.330530 5 C s 91 -1.307168 4 C s
277 1.212378 12 N s 327 0.955868 14 O s
92 0.936002 4 C px 97 -0.877581 4 C py
Vector 363 Occ=0.000000D+00 E= 6.875839D+00
MO Center= 9.8D-01, 1.8D-01, -1.4D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.816871 3 C s 118 -2.107136 5 C s
169 -1.655012 8 C s 94 -1.638855 4 C pz
219 1.545144 10 C s 192 -1.325001 9 C s
223 1.321807 10 C s 92 1.229705 4 C px
167 1.209225 8 C py 276 1.196168 12 N pz
Vector 364 Occ=0.000000D+00 E= 6.909200D+00
MO Center= 9.8D-01, 1.4D+00, -1.1D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.099629 4 C s 118 -2.512012 5 C s
120 -1.736651 5 C py 192 -1.698456 9 C s
219 1.618272 10 C s 64 -1.401223 3 C s
121 -1.364283 5 C pz 67 1.192553 3 C pz
93 -1.158812 4 C py 300 1.104872 13 O s
Vector 365 Occ=0.000000D+00 E= 6.911967D+00
MO Center= 1.0D-01, 2.5D+00, 4.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.599575 13 O d 0 335 -0.502503 14 O d -2
315 -0.438960 13 O d 0 339 -0.382487 14 O d 2
308 0.368190 13 O d -2 288 -0.358651 12 N d 0
336 -0.353962 14 O d -1 340 0.349291 14 O d -2
337 0.336655 14 O d 0 311 -0.323962 13 O d 1
Vector 366 Occ=0.000000D+00 E= 6.949795D+00
MO Center= 1.0D-01, 2.5D+00, 4.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
310 0.639902 13 O d 0 337 -0.537696 14 O d 0
274 -0.453121 12 N px 315 -0.440292 13 O d 0
339 0.405585 14 O d 2 342 0.368858 14 O d 0
312 -0.341400 13 O d 2 311 -0.317086 13 O d 1
336 0.289535 14 O d -1 92 0.283348 4 C px
Vector 367 Occ=0.000000D+00 E= 6.956822D+00
MO Center= -1.1D+00, 9.1D-03, 1.6D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 0.856283 2 O d -2 50 -0.571712 2 O d -2
46 0.511115 2 O d -1 38 0.433056 2 O px
47 0.423211 2 O d 0 356 0.396737 16 H s
366 -0.396889 17 H s 11 -0.391296 1 C px
51 -0.339605 2 O d -1 25 0.298469 1 C d 0
Vector 368 Occ=0.000000D+00 E= 7.020723D+00
MO Center= -3.9D-01, -4.8D-01, 4.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
47 0.667462 2 O d 0 49 -0.494997 2 O d 2
256 -0.492702 11 O d 0 52 -0.487070 2 O d 0
54 0.359317 2 O d 2 261 0.356308 11 O d 0
46 -0.339411 2 O d -1 45 -0.307907 2 O d -2
48 -0.275368 2 O d 1 258 0.250619 11 O d 2
Vector 369 Occ=0.000000D+00 E= 7.037574D+00
MO Center= -2.1D-01, 2.0D+00, 7.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.244383 3 C s 41 -1.517654 2 O s
10 1.043167 1 C s 71 0.913142 3 C pz
37 -0.867150 2 O s 219 -0.819413 10 C s
276 0.823423 12 N pz 304 -0.804010 13 O s
39 0.793884 2 O py 120 -0.735905 5 C py
Vector 370 Occ=0.000000D+00 E= 7.038084D+00
MO Center= 7.6D-01, -1.1D+00, -1.4D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
256 0.757949 11 O d 0 261 -0.562744 11 O d 0
47 0.494279 2 O d 0 180 -0.407500 8 C d 0
247 -0.381555 11 O px 257 -0.380817 11 O d 1
52 -0.371391 2 O d 0 258 -0.364649 11 O d 2
254 0.299744 11 O d -2 147 -0.291024 7 H s
Vector 371 Occ=0.000000D+00 E= 7.061729D+00
MO Center= -8.5D-01, 5.0D-01, 1.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.614874 3 C s 91 -3.850212 4 C s
219 -3.712580 10 C s 118 3.206907 5 C s
192 2.059024 9 C s 169 -1.918792 8 C s
41 -1.786307 2 O s 93 1.656667 4 C py
71 1.631675 3 C pz 67 -1.401716 3 C pz
Vector 372 Occ=0.000000D+00 E= 7.176949D+00
MO Center= 2.5D-01, 2.5D+00, 1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.342933 4 C s 277 -3.327370 12 N s
273 -2.746293 12 N s 275 2.043817 12 N py
93 1.761213 4 C py 331 1.333893 14 O s
97 1.217947 4 C py 120 -1.020844 5 C py
66 -0.940785 3 C py 169 0.877462 8 C s
Vector 373 Occ=0.000000D+00 E= 7.219581D+00
MO Center= 1.6D+00, -1.4D+00, -2.6D+00, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
165 5.015418 8 C s 246 -2.754219 11 O s
192 -2.312916 9 C s 250 -1.825786 11 O s
118 -1.770052 5 C s 219 1.749952 10 C s
249 -1.545515 11 O pz 64 -1.391362 3 C s
91 1.280927 4 C s 247 0.987739 11 O px
Vector 374 Occ=0.000000D+00 E= 7.252939D+00
MO Center= 1.5D+00, -1.3D+00, -2.5D+00, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
171 1.185116 8 C py 248 1.100289 11 O py
196 1.001055 9 C s 219 0.928048 10 C s
122 -0.920976 5 C s 179 0.914559 8 C d -1
192 -0.916802 9 C s 255 -0.885773 11 O d -1
223 0.852098 10 C s 260 0.834844 11 O d -1
Vector 375 Occ=0.000000D+00 E= 7.264785D+00
MO Center= -1.4D-01, 2.2D+00, 7.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
273 5.079548 12 N s 304 -3.068127 13 O s
300 -2.662010 13 O s 196 1.969568 9 C s
118 -1.705939 5 C s 303 1.625869 13 O pz
124 1.603521 5 C py 171 1.499967 8 C py
94 -1.393062 4 C pz 165 1.383697 8 C s
Vector 376 Occ=0.000000D+00 E= 7.289837D+00
MO Center= 4.6D-01, 2.7D+00, -9.9D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 4.483108 14 O s 304 -4.015242 13 O s
64 3.703522 3 C s 276 3.150718 12 N pz
280 3.095415 12 N pz 327 2.816442 14 O s
94 -2.501720 4 C pz 274 -2.248344 12 N px
278 -2.191365 12 N px 92 1.929057 4 C px
Vector 377 Occ=0.000000D+00 E= 7.480259D+00
MO Center= -1.2D+00, 7.1D-03, 1.7D+00, r^2= 9.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.493784 2 O s 67 -1.891288 3 C pz
64 -1.827184 3 C s 118 1.570018 5 C s
40 -1.533161 2 O pz 93 1.362984 4 C py
273 -1.363573 12 N s 41 1.190440 2 O s
78 -1.184233 3 C d -1 169 1.161167 8 C s
Vector 378 Occ=0.000000D+00 E= 7.524881D+00
MO Center= -1.1D+00, -2.6D-02, 1.7D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
219 3.091965 10 C s 169 -2.624417 8 C s
66 2.383842 3 C py 10 -2.219310 1 C s
118 -2.066092 5 C s 40 1.783465 2 O pz
221 1.747969 10 C py 223 1.707095 10 C s
67 1.660119 3 C pz 192 -1.485514 9 C s
Vector 379 Occ=0.000000D+00 E= 2.373211D+01
MO Center= -2.9D-02, -1.1D+00, -2.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
169 1.467770 8 C s 184 1.257802 9 C s
211 1.171003 10 C s 183 -1.152183 9 C s
210 -1.071749 10 C s 10 -1.038698 1 C s
83 1.013735 4 C s 91 0.999506 4 C s
82 -0.927180 4 C s 14 -0.903826 1 C s
Vector 380 Occ=0.000000D+00 E= 2.389943D+01
MO Center= -1.2D-01, -4.8D-01, 7.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
118 1.728701 5 C s 83 -1.089916 4 C s
82 0.989771 4 C s 110 0.982963 5 C s
211 0.955590 10 C s 56 -0.947748 3 C s
109 -0.895549 5 C s 210 -0.869300 10 C s
55 0.859033 3 C s 165 -0.807563 8 C s
Vector 381 Occ=0.000000D+00 E= 2.397865D+01
MO Center= -2.9D-01, -7.0D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.411519 1 C s 1 -1.280269 1 C s
157 -1.140366 8 C s 110 1.072999 5 C s
156 1.030836 8 C s 118 1.021701 5 C s
109 -0.974255 5 C s 169 -0.794219 8 C s
246 -0.652856 11 O s 91 -0.595298 4 C s
Vector 382 Occ=0.000000D+00 E= 2.400594D+01
MO Center= 5.4D-01, -7.0D-01, -9.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.636103 8 C s 156 -1.477494 8 C s
246 1.062368 11 O s 83 -1.041811 4 C s
169 1.019064 8 C s 82 0.943355 4 C s
118 -0.881642 5 C s 56 0.779215 3 C s
161 -0.758777 8 C s 55 -0.704440 3 C s
Vector 383 Occ=0.000000D+00 E= 2.403195D+01
MO Center= -8.5D-01, -7.5D-01, 1.1D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
2 1.471298 1 C s 1 -1.331627 1 C s
56 -1.293075 3 C s 55 1.166326 3 C s
219 1.155090 10 C s 66 0.959374 3 C py
277 0.790552 12 N s 110 -0.758677 5 C s
221 0.725238 10 C py 211 0.703050 10 C s
Vector 384 Occ=0.000000D+00 E= 2.415740D+01
MO Center= 1.0D-01, -1.6D+00, -5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 1.690624 9 C s 183 -1.523807 9 C s
211 -1.108257 10 C s 210 0.999308 10 C s
83 -0.864293 4 C s 188 -0.841431 9 C s
82 0.777102 4 C s 196 -0.706516 9 C s
67 -0.684991 3 C pz 93 0.652644 4 C py
Vector 385 Occ=0.000000D+00 E= 2.430814D+01
MO Center= 2.7D-01, -3.5D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
110 1.324950 5 C s 109 -1.186432 5 C s
56 -1.063885 3 C s 211 -0.961144 10 C s
55 0.949294 3 C s 83 0.895510 4 C s
210 0.859662 10 C s 118 -0.835447 5 C s
64 -0.828988 3 C s 82 -0.801057 4 C s
Vector 386 Occ=0.000000D+00 E= 3.556031D+01
MO Center= 1.3D-01, 2.0D+00, 2.5D-01, r^2= 8.6D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
265 -2.304479 12 N s 264 2.151432 12 N s
93 1.347669 4 C py 277 -1.150526 12 N s
64 0.947691 3 C s 269 0.635038 12 N s
273 -0.614291 12 N s 67 -0.601533 3 C pz
275 0.590438 12 N py 118 0.502168 5 C s
Vector 387 Occ=0.000000D+00 E= 4.995204D+01
MO Center= 1.5D-01, 2.6D+00, 3.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
277 2.369007 12 N s 319 1.686744 14 O s
292 1.627028 13 O s 318 -1.614762 14 O s
291 -1.557568 13 O s 304 -0.923213 13 O s
97 -0.855918 4 C py 331 -0.826437 14 O s
71 0.587055 3 C pz 300 0.503523 13 O s
Vector 388 Occ=0.000000D+00 E= 5.001873D+01
MO Center= 8.7D-02, 7.6D-01, 4.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.332773 2 O s 28 1.273028 2 O s
319 -1.162433 14 O s 238 -1.141304 11 O s
318 1.111054 14 O s 237 1.091631 11 O s
292 1.050311 13 O s 291 -1.003863 13 O s
37 -0.771270 2 O s 67 0.597971 3 C pz
Vector 389 Occ=0.000000D+00 E= 5.005353D+01
MO Center= 1.1D+00, -7.2D-01, -1.9D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
238 -2.047056 11 O s 237 1.956363 11 O s
292 -0.754584 13 O s 291 0.720633 13 O s
246 -0.691220 11 O s 192 0.683724 9 C s
168 -0.649545 8 C pz 319 0.651371 14 O s
169 -0.633973 8 C s 318 -0.622069 14 O s
Vector 390 Occ=0.000000D+00 E= 5.008416D+01
MO Center= -7.0D-01, 9.2D-01, 1.2D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
29 -1.847542 2 O s 28 1.762053 2 O s
37 -1.110441 2 O s 292 -1.099458 13 O s
118 -1.088476 5 C s 291 1.049238 13 O s
41 -1.030710 2 O s 10 0.949314 1 C s
319 0.951627 14 O s 318 -0.908176 14 O s
center of mass
--------------
x = 0.04621071 y = 0.08999736 z = -0.04835635
moments of inertia (a.u.)
------------------
2984.563236367228 -23.303347168612 850.771397314641
-23.303347168612 1933.564607273282 -326.092976586762
850.771397314641 -326.092976586762 2227.134551305865
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -44.000000 -44.000000 88.000000
1 1 0 0 -1.601397 -0.800699 -0.800699 0.000000
1 0 1 0 -3.336715 -1.668358 -1.668358 -0.000000
1 0 0 1 1.631968 0.815984 0.815984 -0.000000
2 2 0 0 -50.670805 -188.959367 -188.959367 327.247929
2 1 1 0 6.152227 -12.050648 -12.050648 30.253523
2 1 0 1 3.102037 232.753712 232.753712 -462.405387
2 0 2 0 -59.611857 -460.786875 -460.786875 861.961892
2 0 1 1 -11.336445 -77.505386 -77.505386 143.674327
2 0 0 2 -56.635919 -392.725921 -392.725921 728.815923
Task times cpu: 1838.3s wall: 1841.5s
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-172768.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 44 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.24733134106644439
Task times cpu: 2.1s wall: 2.2s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-172768.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 45 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.24079421792789527
Task times cpu: 2.1s wall: 2.2s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 53
current total bytes 0 0
maximum total bytes 144744 49732152
maximum total K-bytes 145 49733
maximum total M-bytes 1 50
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell,
V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman,
J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski,
J. Boschen, J. Brabec, A. Bruner, E. Cauet, Y. Chen, G. N. Chuev,
C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis,
K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Fruchtl, L. Gagliardi,
J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Gotz, J. Hammond,
V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen,
B. G. Johnson, H. Jonsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov,
S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield,
A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo,
D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento,
J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer,
A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack,
R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein,
D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas,
V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis,
A. Vazquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis,
D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Wolinski,
A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao,
and R. J. Harrison
"NWChem: Past, present, and future
J. Chem. Phys. 152, 184102 (2020)
doi:10.1063/5.0004997
AUTHORS
-------
E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, D. Mejia-Rodriguez,
A. Kunitsa, N. P. Bauman, A. Panyala, W. A. de Jong, T. P. Straatsma,
H. J. J. van Dam, D. Wang, T. L. Windus, J. Hammond, J. Autschbach, A. Woods,
K. Bhaskaran-Nair, J. Brabec, K. Lopata, S. A. Fischer, S. Krishnamoorthy,
M. Jacquelin, W. Ma, M. Klemm, O. Villa, Y. Chen, V. Anisimov, F. Aquino,
S. Hirata, M. T. Hackler, E. Hermes, L. Jensen, J. E. Moore, J. C. Becca,
V. Konjkov, T. Risthaus, M. Malagoli, A. Marenich, A. Otero-de-la-Roza,
J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan,
A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, M. Dupuis,
D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan,
B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 1842.6s wall: 1846.1s
# MYMACHINENAME: Eric Bylaska - arrow16.emsl.pnl.gov :MYMACHINENAME