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=75972 datafilename=mo_orbital_nwchemarrows-2025-7-10-18-49-190560.out-121284-2025-7-10-13:43:43
argument 1 = /anfhome/eric.bylaska/Work/SNWC/arrows-190560/nwchemarrows-2025-7-10-18-49-190560.nw
NWChem w/ OpenMP: maximum threads = 1
============================== echo of input deck ==============================
permanent_dir /anfhome/eric.bylaska/Work/SNWC/arrows-190560
scratch_dir /anfhome/eric.bylaska/Work/SNWC/arrows-190560
######################### START NWCHEM INPUT DECK - NWJOB 190560 ########################
#
# NWChemJobId: 6868e9ab03ecb075d5676f93
#
# NWChem Input Generation (tnt_submit5) - The current time is Sat Jul 5 02:00:16 2025
# - adding tag homolumoresubmitjob:75972:homolumoresubmitjob osmiles:O=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]1C)N(=O)=O:osmiles to input deck.
#
# - pubchem_synonyms = ['']
#
# - queue_number = 190560
# - mformula = C7H5N3O6
# - name = /srv/arrows/Projects/Work/homolumo-75972.xyz theory{dft} xc{b3lyp} basis{6-311++G(2d,2p)} solvation_type{COSMO} calculation_type{cb} ^{0} basisHZ{default} property{mo_coefficients}
# - smiles = O=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]1C)N(=O)=O
# - csmiles = O=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]1C)N(=O)=O
# - InChI = InChI=1S/C7H5N3O6/c1-3-4(8-12)2-5(9(13)14)7(11)6(3)10(15)16/h2-3H,1H3/t3-/m0/s1
# - InChIKey = IHFRCFBZKIIEQD-VKHMYHEASA-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
#
#
#
# H
#
#
# /
# H /
# \_ /
# \_ |
# O \_ /
# \_ /
# / H
# _/ \
# | | __/ \ _
# | | __/ \ \__
# | | H | _\_
# | | \ ___ \
# \ __
# \ __
# N __ N
# _ _/ \_ __
# _/ _ __ __/ \__ _ __ \_
# __/ _/ \__ _/ \__ __/ \_ \_
# __/ \__ _/ \_ __/ \_
# O \./ \___/ O
# | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# | | |
# _|_ _
# _/ _ \_ _/ \_
# __/ _/ \__ __/ \_
# __/ __/ \_ __/ \_
# __/ \_ _/ \__
# O \_./ H
# |
# |
# |
# |
# |
# |
# |
#
#
# N
# _ _
# _/ \_
# __/ _/ \_ \__
# _/ \_
# O / \ O
#
#
#
#
#
title "swnc: cb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1"
#machinejob:Shirky
#vtag= homolumoresubmitjob:75972:homolumoresubmitjob osmiles:O=NC1=C[C](N(=O)=O)C(=O)[C]([C@H]1C)N(=O)=O:osmiles
echo
start dft-b3lyp-190560
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
O -0.795117 -3.084129 -2.020580
N -1.236773 -1.943112 -2.099974
C -0.767791 -1.024029 -1.177803
C -0.903846 0.312910 -1.493788
C -0.313674 1.283676 -0.707225
N -0.517847 2.684966 -1.085815
O -1.064554 3.393213 -0.262448
O -0.132820 3.013077 -2.198444
C 0.539939 1.038407 0.452375
O 1.176563 1.883563 1.064805
C 0.481805 -0.363282 0.827805
C -0.083621 -1.467906 0.064692
C -0.925438 -2.443437 0.947944
N 0.995471 -0.654721 2.164369
O 2.122483 -1.115463 2.204283
O 0.259837 -0.416644 3.102340
H -1.431815 0.589945 -2.396322
H 0.751297 -2.085352 -0.330526
H -1.764404 -1.915363 1.393589
H -0.310759 -2.867122 1.737770
H -1.282705 -3.250689 0.316407
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
N library 6-311++G(2d,2p)
O library 6-311++G(2d,2p)
end
dft
print "final vectors"
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
unset scf:converged
cosmo
do_gasphase .true.
rsolv 0.0
ifscrn 2
minbem 3
maxbem 3
radius 1.576000 2.126000 1.635000 1.635000 1.635000 2.126000 1.576000 1.576000 1.635000 1.576000 1.635000 1.635000 2.096000 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-190560.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
58
gaussian
output homo-restricted.cube
end
task dplot
dplot
TITLE LUMO_Orbital
vectors dft-b3lyp-190560.movecs
LimitXYZ
-15.0 15.0 96
-15.0 15.0 96
-15.0 15.0 96
spin total
orbitals view
1
59
gaussian
output lumo-restricted.cube
end
task dplot
######################### END NWCHEM INPUT DECK - NWJOB 190560 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 7.2.3
--------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2022
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bsc120c-pg0-31
program = /opt/nwchem/bin/nwchem
date = Thu Jul 10 19:26:42 2025
compiled = Sun_Oct_20_01:57:29_2024
source = /nwchem
nwchem branch = 7.2.3
nwchem revision = v7.2.0-beta1-1251-g8b10b93970
ga revision = v5.8.2-185-g339b4f1e
use scalapack = T
input = /anfhome/eric.bylaska/Work/SNWC/arrows-190560/nwchemarrows-2025-7-10-18-49-190560.nw
prefix = dft-b3lyp-190560.
data base = /anfhome/eric.bylaska/Work/SNWC/arrows-190560/dft-b3lyp-190560.db
status = startup
nproc = 119
time left = -1s
Memory information
------------------
heap = 96847642 doubles = 738.9 Mbytes
stack = 96847643 doubles = 738.9 Mbytes
global = 55341511 doubles = 422.2 Mbytes (distinct from heap & stack)
total = 249036796 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /anfhome/eric.bylaska/Work/SNWC/arrows-190560
0 scratch = /anfhome/eric.bylaska/Work/SNWC/arrows-190560
NWChem Input Module
-------------------
swnc: cb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
-------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 O 8.0000 -0.72048727 -3.12282141 -2.03932678
2 N 7.0000 -1.16214327 -1.98180441 -2.11872078
3 C 6.0000 -0.69316127 -1.06272141 -1.19654978
4 C 6.0000 -0.82921627 0.27421759 -1.51253478
5 C 6.0000 -0.23904427 1.24498359 -0.72597178
6 N 7.0000 -0.44321727 2.64627359 -1.10456178
7 O 8.0000 -0.98992427 3.35452059 -0.28119478
8 O 8.0000 -0.05819027 2.97438459 -2.21719078
9 C 6.0000 0.61456873 0.99971459 0.43362822
10 O 8.0000 1.25119273 1.84487059 1.04605822
11 C 6.0000 0.55643473 -0.40197441 0.80905822
12 C 6.0000 -0.00899127 -1.50659841 0.04594522
13 C 6.0000 -0.85080827 -2.48212941 0.92919722
14 N 7.0000 1.07010073 -0.69341341 2.14562222
15 O 8.0000 2.19711273 -1.15415541 2.18553622
16 O 8.0000 0.33446673 -0.45533641 3.08359322
17 H 1.0000 -1.35718527 0.55125259 -2.41506878
18 H 1.0000 0.82592673 -2.12404441 -0.34927278
19 H 1.0000 -1.68977427 -1.95405541 1.37484222
20 H 1.0000 -0.23612927 -2.90581441 1.71902322
21 H 1.0000 -1.20807527 -3.28938141 0.29766022
Atomic Mass
-----------
O 15.994910
N 14.003070
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 1113.8936283269
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
XYZ format geometry
-------------------
21
geometry
O -0.72048727 -3.12282141 -2.03932678
N -1.16214327 -1.98180441 -2.11872078
C -0.69316127 -1.06272141 -1.19654978
C -0.82921627 0.27421759 -1.51253478
C -0.23904427 1.24498359 -0.72597178
N -0.44321727 2.64627359 -1.10456178
O -0.98992427 3.35452059 -0.28119478
O -0.05819027 2.97438459 -2.21719078
C 0.61456873 0.99971459 0.43362822
O 1.25119273 1.84487059 1.04605822
C 0.55643473 -0.40197441 0.80905822
C -0.00899127 -1.50659841 0.04594522
C -0.85080827 -2.48212941 0.92919722
N 1.07010073 -0.69341341 2.14562222
O 2.19711273 -1.15415541 2.18553622
O 0.33446673 -0.45533641 3.08359322
H -1.35718527 0.55125259 -2.41506878
H 0.82592673 -2.12404441 -0.34927278
H -1.68977427 -1.95405541 1.37484222
H -0.23612927 -2.90581441 1.71902322
H -1.20807527 -3.28938141 0.29766022
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 N | 1 O | 2.31696 | 1.22608
3 C | 2 N | 2.61511 | 1.38386
4 C | 3 C | 2.60876 | 1.38049
5 C | 4 C | 2.61122 | 1.38180
6 N | 5 C | 2.77000 | 1.46582
7 O | 6 N | 2.29774 | 1.21591
8 O | 6 N | 2.30968 | 1.22223
9 C | 5 C | 2.76022 | 1.46065
10 O | 9 C | 2.31030 | 1.22256
11 C | 9 C | 2.74437 | 1.45226
12 C | 3 C | 2.80859 | 1.48624
12 C | 11 C | 2.75294 | 1.45679
13 C | 12 C | 2.95212 | 1.56219
14 N | 11 C | 2.76132 | 1.46123
15 O | 14 N | 2.30208 | 1.21821
16 O | 14 N | 2.29711 | 1.21558
17 H | 4 C | 2.04411 | 1.08170
18 H | 12 C | 2.09966 | 1.11109
19 H | 13 C | 2.05392 | 1.08689
20 H | 13 C | 2.05378 | 1.08681
21 H | 13 C | 2.05114 | 1.08542
------------------------------------------------------------------------------
number of included internuclear distances: 21
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
1 O | 2 N | 3 C | 116.93
2 N | 3 C | 4 C | 117.21
2 N | 3 C | 12 C | 120.98
4 C | 3 C | 12 C | 121.73
3 C | 4 C | 5 C | 120.53
3 C | 4 C | 17 H | 119.15
5 C | 4 C | 17 H | 120.23
4 C | 5 C | 6 N | 117.72
4 C | 5 C | 9 C | 125.70
6 N | 5 C | 9 C | 116.55
5 C | 6 N | 7 O | 116.40
5 C | 6 N | 8 O | 116.61
7 O | 6 N | 8 O | 126.99
5 C | 9 C | 10 O | 125.87
5 C | 9 C | 11 C | 110.12
10 O | 9 C | 11 C | 123.96
9 C | 11 C | 12 C | 127.73
9 C | 11 C | 14 N | 114.51
12 C | 11 C | 14 N | 117.67
3 C | 12 C | 11 C | 112.96
3 C | 12 C | 13 C | 114.27
3 C | 12 C | 18 H | 102.39
11 C | 12 C | 13 C | 112.74
11 C | 12 C | 18 H | 108.42
13 C | 12 C | 18 H | 105.01
12 C | 13 C | 19 H | 110.14
12 C | 13 C | 20 H | 110.46
12 C | 13 C | 21 H | 108.23
19 H | 13 C | 20 H | 109.15
19 H | 13 C | 21 H | 110.23
20 H | 13 C | 21 H | 108.61
11 C | 14 N | 15 O | 115.51
11 C | 14 N | 16 O | 117.00
15 O | 14 N | 16 O | 127.49
------------------------------------------------------------------------------
number of included internuclear angles: 34
==============================================================================
library name resolved from: environment
library file name is:
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
N (Nitrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 6.29348000E+03 0.001970
1 S 9.49044000E+02 0.014961
1 S 2.18776000E+02 0.073501
1 S 6.36916000E+01 0.248937
1 S 1.88282000E+01 0.602460
1 S 2.72023000E+00 0.256202
2 S 3.06331000E+01 0.111906
2 S 7.02614000E+00 0.921666
2 S 2.11205000E+00 -0.002569
3 P 3.06331000E+01 0.038312
3 P 7.02614000E+00 0.237403
3 P 2.11205000E+00 0.817592
4 S 6.84009000E-01 1.000000
5 P 6.84009000E-01 1.000000
6 S 2.00878000E-01 1.000000
7 P 2.00878000E-01 1.000000
8 S 6.39000000E-02 1.000000
9 P 6.39000000E-02 1.000000
10 D 1.82600000E+00 1.000000
11 D 4.56500000E-01 1.000000
O (Oxygen)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 8.58850000E+03 0.001895
1 S 1.29723000E+03 0.014386
1 S 2.99296000E+02 0.070732
1 S 8.73771000E+01 0.240001
1 S 2.56789000E+01 0.594797
1 S 3.74004000E+00 0.280802
2 S 4.21175000E+01 0.113889
2 S 9.62837000E+00 0.920811
2 S 2.85332000E+00 -0.003274
3 P 4.21175000E+01 0.036511
3 P 9.62837000E+00 0.237153
3 P 2.85332000E+00 0.819702
4 S 9.05661000E-01 1.000000
5 P 9.05661000E-01 1.000000
6 S 2.55611000E-01 1.000000
7 P 2.55611000E-01 1.000000
8 S 8.45000000E-02 1.000000
9 P 8.45000000E-02 1.000000
10 D 2.58400000E+00 1.000000
11 D 6.46000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
unset: warning: scf:converged is not in the database
NWChem DFT Module
-----------------
swnc: cb theory=dft xc=b3lyp formula=C7H5N3O6 charge=0 mult=1
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
N 6-311++G(2d,2p) 11 29 5s4p2d
O 6-311++G(2d,2p) 11 29 5s4p2d
in cosmo_initialize ...
solvent parameters
solvname_short: unkn
solvname_long: unknown
dielec: 78.4000
---------------
-cosmo- solvent
---------------
Cosmo: York-Karplus, doi: 10.1021/jp992097l
dielectric constant -eps- = 78.40
screen = (eps-1)/(eps ) = 0.98724
surface charge correction = lagrangian
solvent accessible surface
--------------------------
---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) --
1 -1.36152351 -5.90127678 -3.85376881 1.576
2 -2.19613233 -3.74506731 -4.00380171 2.126
3 -1.30988486 -2.00825227 -2.26115121 1.635
4 -1.56699153 0.51819610 -2.85827627 1.635
5 -0.45172816 2.35267784 -1.37188773 1.635
6 -0.83755919 5.00073197 -2.08731909 2.126
7 -1.87068561 6.33912473 -0.53138108 1.576
8 -0.10996366 5.62077185 -4.18988303 1.576
9 1.16136651 1.88918663 0.81943852 1.635
10 2.36441142 3.48629989 1.97676341 1.576
11 1.05150918 -0.75962150 1.52889835 1.635
12 -0.01699103 -2.84705818 0.08682388 1.635
13 -1.60779449 -4.69054446 1.75592814 2.096
14 2.02219717 -1.31036135 4.05463808 2.126
15 4.15194103 -2.18103748 4.13006460 1.576
16 0.63205048 -0.86046105 5.82714625 1.576
17 -2.56470827 1.04171634 -4.56381823 1.172
18 1.56077521 -4.01386193 -0.66002984 1.172
19 -3.19321035 -3.69262930 2.59807508 1.172
20 -0.44621961 -5.49119302 3.24848286 1.172
21 -2.28293123 -6.21602954 0.56249626 1.172
number of segments per atom = 128
number of points per atom = 128
atom ( nspa, nppa )
----------------------
1 ( 57, 0 ) 0
2 ( 71, 0 ) 0
3 ( 14, 0 ) 0
4 ( 33, 0 ) 0
5 ( 19, 0 ) 0
6 ( 65, 0 ) 0
7 ( 64, 0 ) 0
8 ( 63, 0 ) 0
9 ( 26, 0 ) 0
10 ( 75, 0 ) 0
11 ( 17, 0 ) 0
12 ( 8, 0 ) 0
13 ( 72, 0 ) 0
14 ( 51, 0 ) 0
15 ( 64, 0 ) 0
16 ( 63, 0 ) 0
17 ( 58, 0 ) 0
18 ( 55, 0 ) 0
19 ( 29, 0 ) 0
20 ( 28, 0 ) 0
21 ( 27, 0 ) 0
number of -cosmo- surface points = 959
molecular surface = 221.701 angstrom**2
molecular volume = 131.994 angstrom**3
G(cav/disp) = 1.969 kcal/mol
-lineq- algorithm = 0
-bem- low level = 3
-bem- from -octahedral-
gaussian surface charge width = 4.50000
degree of switching = 1.00000
switching function tolerance = 0.00010
atomic radii =
--------------
1 8.000 1.576
2 7.000 2.126
3 6.000 1.635
4 6.000 1.635
5 6.000 1.635
6 7.000 2.126
7 8.000 1.576
8 8.000 1.576
9 6.000 1.635
10 8.000 1.576
11 6.000 1.635
12 6.000 1.635
13 6.000 2.096
14 7.000 2.126
15 8.000 1.576
16 8.000 1.576
17 1.000 1.172
18 1.000 1.172
19 1.000 1.172
20 1.000 1.172
21 1.000 1.172
...... end of -cosmo- initialization ......
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 21
No. of electrons : 116
Alpha electrons : 58
Beta electrons : 58
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: 514
number of shells: 206
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
O 0.60 49 19.0 434
N 0.65 49 17.0 434
C 0.70 49 16.0 434
H 0.35 45 16.0 434
Grid pruning is: on
Number of quadrature shells: 1009
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 5 linear dependencies
S eigenvalue threshold: 1.00000E-05
Smallest S eigenvalue : 7.13601E-07
Largest S eigenvalue : 9.64498E-06
!! The overlap matrix has 5 vectors deemed linearly dependent with
eigenvalues:
7.14D-07 1.37D-06 2.52D-06 4.18D-06 9.64D-06
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -877.77353429
Non-variational initial energy
------------------------------
Total energy = -886.303013
1-e energy = -3415.903816
2-e energy = 1415.707174
HOMO = -0.239975
LUMO = -0.160865
Time after variat. SCF: 6.1
Time prior to 1st pass: 6.1
Grid integrated density: 115.998260305624
Requested integration accuracy: 0.10E-05
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96831994
Stack Space remaining (MW): 96.84 96844372
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO gas phase
d= 0,ls=0.0,diis 1 -884.1979398701 -2.00D+03 8.31D+01 8.97D+00 8.8
Grid integrated density: 116.000429503457
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 2 -875.7934844660 8.40D+00 3.89D+00 6.38D+01 11.9
Grid integrated density: 116.000456494528
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 3 -881.8376103565 -6.04D+00 3.07D+00 1.38D+01 15.0
Grid integrated density: 116.000484384368
Requested integration accuracy: 0.10E-05
d= 0,ls=0.0,diis 4 -882.1174486529 -2.80D-01 1.35D+00 9.60D+00 18.0
Grid integrated density: 116.000492464218
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 5 -881.5266552460 5.91D-01 7.29D-01 1.45D+01 21.0
Grid integrated density: 116.000498892116
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 6 -881.7717274282 -2.45D-01 8.83D-01 1.28D+01 24.0
Grid integrated density: 116.000507109328
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 7 -882.0674684968 -2.96D-01 4.29D-01 1.10D+01 27.0
Grid integrated density: 116.000512617076
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 8 -882.3025376074 -2.35D-01 2.09D-01 9.47D+00 29.9
Grid integrated density: 116.000515149097
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 9 -882.4534936919 -1.51D-01 1.90D-01 8.54D+00 32.9
Grid integrated density: 116.000516788847
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 10 -882.5740110029 -1.21D-01 7.19D-02 7.82D+00 35.9
Grid integrated density: 116.000517922527
Requested integration accuracy: 0.10E-05
d= 0,ls=0.5,diis 11 -882.6726958769 -9.87D-02 9.15D+01 7.17D+00 38.9
d= 0,ls=0.5,diis 12 -885.0227541403 -2.35D+00 5.06D-03 1.74D+00 41.3
d= 0,ls=0.5,diis 13 -885.1478392915 -1.25D-01 2.10D-03 7.45D-01 43.8
d= 0,ls=0.5,diis 14 -885.1983300566 -5.05D-02 1.11D-03 3.66D-01 46.2
Resetting Diis
d= 0,ls=0.5,diis 15 -885.2413842189 -4.31D-02 6.29D-04 8.75D-02 48.7
d= 0,ls=0.5,diis 16 -885.2530539177 -1.17D-02 5.00D-04 1.55D-02 51.2
d= 0,ls=0.5,diis 17 -885.2556020573 -2.55D-03 2.45D-04 1.48D-02 55.6
d= 0,ls=0.5,diis 18 -885.2570616920 -1.46D-03 1.73D-04 4.16D-03 59.2
d= 0,ls=0.5,diis 19 -885.2577215139 -6.60D-04 1.07D-04 1.06D-03 62.9
d= 0,ls=0.5,diis 20 -885.2580176266 -2.96D-04 7.34D-05 3.16D-04 65.7
d= 0,ls=0.5,diis 21 -885.2581806243 -1.63D-04 5.36D-05 1.61D-04 68.2
d= 0,ls=0.5,diis 22 -885.2582845215 -1.04D-04 4.68D-05 1.17D-04 70.7
d= 0,ls=0.5,diis 23 -885.2583615822 -7.71D-05 3.73D-05 1.02D-04 73.1
d= 0,ls=0.5,diis 24 -885.2584201876 -5.86D-05 3.39D-05 7.62D-05 75.6
d= 0,ls=0.5,diis 25 -885.2584657491 -4.56D-05 2.62D-05 7.09D-05 78.1
d= 0,ls=0.5,diis 26 -885.2585012904 -3.55D-05 2.28D-05 5.34D-05 80.6
d= 0,ls=0.5,diis 27 -885.2585287365 -2.74D-05 1.77D-05 4.54D-05 83.1
d= 0,ls=0.5,diis 28 -885.2585499299 -2.12D-05 1.60D-05 3.20D-05 85.6
d= 0,ls=0.5,diis 29 -885.2585656605 -1.57D-05 1.29D-05 3.06D-05 88.0
d= 0,ls=0.5,diis 30 -885.2585777985 -1.21D-05 1.06D-05 2.37D-05 90.5
d= 0,ls=0.5,diis 31 -885.2585865962 -8.80D-06 1.02D-05 1.95D-05 93.0
d= 0,ls=0.5,diis 32 -885.2585935919 -7.00D-06 9.19D-06 1.45D-05 95.4
d= 0,ls=0.5,diis 33 -885.2585989920 -5.40D-06 7.66D-06 1.20D-05 97.9
d= 0,ls=0.5,diis 34 -885.2586030850 -4.09D-06 6.45D-06 8.95D-06 100.4
d= 0,ls=0.5,diis 35 -885.2586060547 -2.97D-06 5.63D-06 6.67D-06 102.9
d= 0,ls=0.5,diis 36 -885.2586083138 -2.26D-06 5.21D-06 4.95D-06 105.3
d= 0,ls=0.5,diis 37 -885.2586099781 -1.66D-06 4.52D-06 4.65D-06 107.8
d= 0,ls=0.5,diis 38 -885.2586112587 -1.28D-06 3.82D-06 4.15D-06 110.2
d= 0,ls=0.5,diis 39 -885.2586122688 -1.01D-06 3.25D-06 3.32D-06 112.7
d= 0,ls=0.5,diis 40 -885.2586130731 -8.04D-07 3.12D-06 2.28D-06 115.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 96.83 96828122
Stack Space remaining (MW): 96.84 96844372
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
COSMO solvation phase
d= 0,ls=0.5,diis 1 -885.2888314062 -3.02D-02 1.62D-03 3.15D-02 120.2
d= 0,ls=0.5,diis 2 -885.2961219194 -7.29D-03 7.48D-04 1.20D-02 122.9
d= 0,ls=0.5,diis 3 -885.2981096000 -1.99D-03 3.67D-04 1.64D-03 125.6
d= 0,ls=0.5,diis 4 -885.2986416761 -5.32D-04 1.71D-04 5.35D-04 128.3
d= 0,ls=0.5,diis 5 -885.2988633047 -2.22D-04 9.02D-05 1.99D-04 131.0
d= 0,ls=0.5,diis 6 -885.2989637608 -1.00D-04 5.96D-05 8.87D-05 133.7
d= 0,ls=0.5,diis 7 -885.2990143894 -5.06D-05 4.32D-05 4.49D-05 136.3
d= 0,ls=0.5,diis 8 -885.2990418812 -2.75D-05 3.11D-05 2.53D-05 139.0
d= 0,ls=0.5,diis 9 -885.2990578080 -1.59D-05 2.16D-05 1.58D-05 141.7
d= 0,ls=0.5,diis 10 -885.2990676446 -9.84D-06 1.48D-05 1.19D-05 144.4
d= 0,ls=0.5,diis 11 -885.2990743389 -6.69D-06 1.09D-05 7.94D-06 147.0
d= 0,ls=0.5,diis 12 -885.2990792468 -4.91D-06 7.73D-06 4.70D-06 149.7
d= 0,ls=0.5,diis 13 -885.2990827236 -3.48D-06 5.89D-06 3.85D-06 152.4
d= 0,ls=0.5,diis 14 -885.2990852665 -2.54D-06 5.73D-06 2.94D-06 155.1
d= 0,ls=0.5,diis 15 -885.2990873578 -2.09D-06 4.83D-06 3.33D-06 157.8
d= 0,ls=0.5,diis 16 -885.2990890517 -1.69D-06 4.22D-06 2.72D-06 160.4
d= 0,ls=0.5,diis 17 -885.2990904113 -1.36D-06 4.01D-06 2.08D-06 163.1
d= 0,ls=0.5,diis 18 -885.2990915123 -1.10D-06 3.61D-06 1.73D-06 165.8
d= 0,ls=0.5,diis 19 -885.2990923884 -8.76D-07 3.19D-06 1.45D-06 168.5
Total DFT energy = -885.299093073482
One electron energy = -3414.161406384240
Coulomb energy = 1529.669579540257
Exchange-Corr. energy = -111.863840487242
Nuclear repulsion energy = 1113.893628326891
COSMO energy = -2.837054069147
Numeric. integr. density = 115.999980872107
Total iterative time = 165.0s
COSMO solvation results
-----------------------
gas phase energy = -885.258613667956
sol phase energy = -885.299093073482
(electrostatic) solvation energy = 0.040479405526 ( 25.40 kcal/mol)
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.922357D+01
MO Center= 2.2D+00, -1.2D+00, 2.2D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
407 0.552590 15 O s 408 0.463198 15 O s
420 -0.048936 15 O s 416 0.043807 15 O s
304 0.026817 11 C s
Vector 2 Occ=2.000000D+00 E=-1.922322D+01
MO Center= 3.4D-01, -4.6D-01, 3.1D+00, r^2= 1.7D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
436 0.552591 16 O s 437 0.463189 16 O s
449 -0.047225 16 O s 445 0.044666 16 O s
Vector 3 Occ=2.000000D+00 E=-1.921284D+01
MO Center= -9.9D-01, 3.4D+00, -2.8D-01, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
175 0.552664 7 O s 176 0.463285 7 O s
188 -0.047920 7 O s 184 0.043071 7 O s
159 0.026353 6 N s
Vector 4 Occ=2.000000D+00 E=-1.921179D+01
MO Center= -5.8D-02, 3.0D+00, -2.2D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
204 0.552663 8 O s 205 0.463302 8 O s
217 -0.046426 8 O s 213 0.042659 8 O s
Vector 5 Occ=2.000000D+00 E=-1.920293D+01
MO Center= -7.2D-01, -3.1D+00, -2.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.552690 1 O s 2 0.463324 1 O s
43 0.045018 2 N s 14 -0.044223 1 O s
10 0.043040 1 O s
Vector 6 Occ=2.000000D+00 E=-1.913714D+01
MO Center= 1.3D+00, 1.8D+00, 1.0D+00, r^2= 1.5D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
262 0.552699 10 O s 263 0.463199 10 O s
271 0.053406 10 O s 300 -0.035699 11 C s
126 -0.030821 5 C s 329 0.028549 12 C s
242 0.026723 9 C s
Vector 7 Occ=2.000000D+00 E=-1.460949D+01
MO Center= 1.1D+00, -6.9D-01, 2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
378 0.559276 14 N s 379 0.457548 14 N s
387 0.053311 14 N s
Vector 8 Occ=2.000000D+00 E=-1.460041D+01
MO Center= -4.4D-01, 2.6D+00, -1.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
146 0.559268 6 N s 147 0.457614 6 N s
155 0.049176 6 N s 151 0.025263 6 N s
Vector 9 Occ=2.000000D+00 E=-1.445271D+01
MO Center= -1.2D+00, -2.0D+00, -2.1D+00, r^2= 2.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.559145 2 N s 31 0.457824 2 N s
39 0.055100 2 N s
Vector 10 Occ=2.000000D+00 E=-1.031597D+01
MO Center= 5.6D-01, -4.0D-01, 8.1D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
291 0.564803 11 C s 292 0.452355 11 C s
300 0.069020 11 C s 391 -0.031016 14 N s
296 0.028781 11 C s
Vector 11 Occ=2.000000D+00 E=-1.031137D+01
MO Center= 6.1D-01, 1.0D+00, 4.3D-01, r^2= 3.1D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
233 0.564796 9 C s 234 0.452421 9 C s
242 0.045489 9 C s 238 0.036099 9 C s
Vector 12 Occ=2.000000D+00 E=-1.029339D+01
MO Center= -2.4D-01, 1.2D+00, -7.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.565206 5 C s 118 0.452602 5 C s
126 0.063033 5 C s 159 -0.032189 6 N s
122 0.031668 5 C s 329 0.029639 12 C s
143 -0.025291 5 C dyy
Vector 13 Occ=2.000000D+00 E=-1.026800D+01
MO Center= -6.9D-01, -1.1D+00, -1.2D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.565077 3 C s 60 0.452534 3 C s
68 0.058243 3 C s 64 0.034235 3 C s
Vector 14 Occ=2.000000D+00 E=-1.025592D+01
MO Center= -9.1D-03, -1.5D+00, 4.6D-02, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
320 0.565272 12 C s 321 0.452466 12 C s
329 0.049305 12 C s 325 0.036338 12 C s
Vector 15 Occ=2.000000D+00 E=-1.025010D+01
MO Center= -8.3D-01, 2.7D-01, -1.5D+00, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
88 0.565074 4 C s 89 0.452565 4 C s
93 0.039457 4 C s 130 0.038129 5 C s
304 -0.035919 11 C s 97 0.032748 4 C s
329 -0.032173 12 C s
Vector 16 Occ=2.000000D+00 E=-1.020178D+01
MO Center= -8.5D-01, -2.5D+00, 9.3D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
349 0.565205 13 C s 350 0.452953 13 C s
358 0.069407 13 C s 362 0.033740 13 C s
329 0.033272 12 C s 354 0.030586 13 C s
304 -0.025195 11 C s
Vector 17 Occ=2.000000D+00 E=-1.293756D+00
MO Center= 1.2D+00, -7.4D-01, 2.4D+00, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.392352 14 N s 441 0.268674 16 O s
412 0.265895 15 O s 387 0.168213 14 N s
445 0.155832 16 O s 416 0.151754 15 O s
379 -0.140946 14 N s 307 -0.126530 11 C pz
391 0.111051 14 N s 378 -0.093525 14 N s
Vector 18 Occ=2.000000D+00 E=-1.282790D+00
MO Center= -4.9D-01, 2.9D+00, -1.2D+00, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.393208 6 N s 180 0.272665 7 O s
209 0.262040 8 O s 155 0.159488 6 N s
184 0.158983 7 O s 213 0.150856 8 O s
147 -0.140599 6 N s 159 0.129098 6 N s
132 -0.109067 5 C py 146 -0.093276 6 N s
Vector 19 Occ=2.000000D+00 E=-1.175175D+00
MO Center= -8.8D-01, -2.6D+00, -2.0D+00, r^2= 5.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.424391 1 O s 35 0.327464 2 N s
10 0.251454 1 O s 2 -0.143663 1 O s
31 -0.115683 2 N s 8 0.114022 1 O py
39 0.105229 2 N s 37 -0.093756 2 N py
1 -0.093282 1 O s 30 -0.076826 2 N s
Vector 20 Occ=2.000000D+00 E=-1.123429D+00
MO Center= 1.2D+00, -7.6D-01, 2.4D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
412 0.360272 15 O s 441 -0.357721 16 O s
416 0.241356 15 O s 445 -0.239759 16 O s
384 0.182552 14 N px 380 0.129662 14 N px
408 -0.121894 15 O s 437 0.121028 16 O s
386 -0.088270 14 N pz 413 -0.081165 15 O px
Vector 21 Occ=2.000000D+00 E=-1.112359D+00
MO Center= -4.8D-01, 3.0D+00, -1.2D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 -0.363130 8 O s 180 0.353161 7 O s
213 -0.244762 8 O s 184 0.237270 7 O s
154 0.189177 6 N pz 150 0.134247 6 N pz
205 0.123041 8 O s 176 -0.119601 7 O s
152 -0.090415 6 N px 204 0.079742 8 O s
Vector 22 Occ=2.000000D+00 E=-1.076274D+00
MO Center= 1.0D+00, 1.5D+00, 8.3D-01, r^2= 7.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
267 0.455507 10 O s 271 0.358316 10 O s
238 0.218876 9 C s 263 -0.158657 10 O s
242 0.131868 9 C s 262 -0.102969 10 O s
234 -0.101121 9 C s 329 0.085316 12 C s
296 0.081545 11 C s 126 -0.080595 5 C s
Vector 23 Occ=2.000000D+00 E=-9.353468D-01
MO Center= -1.6D-01, -3.7D-01, -3.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.227975 3 C s 296 0.214552 11 C s
325 0.213709 12 C s 93 0.203224 4 C s
122 0.188570 5 C s 267 -0.114116 10 O s
6 -0.106528 1 O s 271 -0.100585 10 O s
60 -0.083502 3 C s 362 0.081101 13 C s
Vector 24 Occ=2.000000D+00 E=-8.829254D-01
MO Center= 1.1D-01, 1.6D-01, 1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
296 -0.251100 11 C s 391 0.239509 14 N s
122 0.233286 5 C s 93 0.177922 4 C s
159 -0.162366 6 N s 325 -0.143173 12 C s
386 0.125745 14 N pz 300 -0.114273 11 C s
383 -0.112406 14 N s 412 0.108738 15 O s
Vector 25 Occ=2.000000D+00 E=-8.620229D-01
MO Center= -4.0D-01, -2.5D-01, -8.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 0.252040 3 C s 122 -0.214055 5 C s
6 -0.188257 1 O s 35 0.167415 2 N s
10 -0.149350 1 O s 296 -0.129102 11 C s
39 0.124002 2 N s 159 0.118248 6 N s
153 0.108323 6 N py 267 0.103616 10 O s
Vector 26 Occ=2.000000D+00 E=-7.954817D-01
MO Center= -1.2D-01, -1.4D+00, 3.9D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
325 0.268030 12 C s 354 0.240881 13 C s
383 -0.154491 14 N s 35 -0.148317 2 N s
391 0.136285 14 N s 130 -0.123689 5 C s
386 0.106847 14 N pz 441 0.103281 16 O s
412 0.102009 15 O s 93 -0.098095 4 C s
Vector 27 Occ=2.000000D+00 E=-7.624695D-01
MO Center= -3.1D-01, 4.5D-01, -6.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.216196 6 N s 93 -0.181215 4 C s
35 0.176928 2 N s 6 -0.147134 1 O s
180 -0.144767 7 O s 124 0.143672 5 C py
153 -0.138629 6 N py 155 0.138653 6 N s
209 -0.139192 8 O s 184 -0.134713 7 O s
Vector 28 Occ=2.000000D+00 E=-7.284392D-01
MO Center= -7.1D-02, -2.2D-02, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 0.277525 4 C s 238 -0.250043 9 C s
383 0.139120 14 N s 35 -0.134961 2 N s
267 0.133075 10 O s 97 0.120033 4 C s
271 0.119343 10 O s 6 0.117866 1 O s
354 0.108161 13 C s 387 0.108443 14 N s
Vector 29 Occ=2.000000D+00 E=-6.884293D-01
MO Center= -4.6D-01, -1.3D+00, 3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
354 0.328954 13 C s 325 -0.185306 12 C s
238 0.145856 9 C s 358 0.138514 13 C s
151 -0.120256 6 N s 350 -0.117701 13 C s
35 0.106387 2 N s 64 -0.093446 3 C s
304 -0.092986 11 C s 298 0.087550 11 C py
Vector 30 Occ=2.000000D+00 E=-6.401794D-01
MO Center= 6.3D-01, 1.7D-01, 1.1D+00, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
383 0.239784 14 N s 416 -0.213894 15 O s
412 -0.207929 15 O s 441 -0.203112 16 O s
445 -0.202020 16 O s 391 0.158670 14 N s
296 -0.156349 11 C s 387 0.137464 14 N s
151 -0.134798 6 N s 307 -0.134933 11 C pz
Vector 31 Occ=2.000000D+00 E=-6.298236D-01
MO Center= -3.4D-02, 5.4D-01, -9.2D-03, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
151 0.192618 6 N s 184 -0.178185 7 O s
180 -0.172907 7 O s 213 -0.159973 8 O s
209 -0.158316 8 O s 35 -0.138762 2 N s
64 0.138776 3 C s 304 -0.122478 11 C s
391 0.122773 14 N s 10 0.113951 1 O s
Vector 32 Occ=2.000000D+00 E=-6.101727D-01
MO Center= 1.6D-01, 5.9D-01, 3.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.285903 5 C s 304 -0.244202 11 C s
385 0.186961 14 N py 159 -0.177646 6 N s
248 -0.161078 9 C py 249 0.154254 9 C pz
132 0.140859 5 C py 153 -0.133867 6 N py
184 0.129010 7 O s 381 0.123428 14 N py
Vector 33 Occ=2.000000D+00 E=-6.017919D-01
MO Center= 9.5D-04, 2.6D-01, -2.6D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 0.179229 14 N s 307 -0.174263 11 C pz
35 0.161321 2 N s 64 -0.153313 3 C s
10 -0.149120 1 O s 152 -0.145984 6 N px
6 -0.140145 1 O s 386 0.127172 14 N pz
304 -0.122329 11 C s 210 -0.104210 8 O px
Vector 34 Occ=2.000000D+00 E=-5.761029D-01
MO Center= 1.1D+00, -6.6D-01, 2.4D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 -0.257146 16 O s 416 0.250439 15 O s
384 -0.225064 14 N px 441 -0.204807 16 O s
412 0.202964 15 O s 444 -0.198744 16 O pz
413 0.180765 15 O px 380 -0.147328 14 N px
440 -0.139189 16 O pz 448 -0.131938 16 O pz
Vector 35 Occ=2.000000D+00 E=-5.702672D-01
MO Center= -2.1D-01, 1.7D+00, -7.9D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
152 0.209442 6 N px 213 -0.185409 8 O s
212 0.179804 8 O pz 209 -0.159509 8 O s
184 0.149426 7 O s 182 0.142881 7 O py
148 0.137837 6 N px 208 0.124780 8 O pz
216 0.124934 8 O pz 180 0.120843 7 O s
Vector 36 Occ=2.000000D+00 E=-5.678152D-01
MO Center= -1.2D-01, 2.7D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 0.179754 11 C pz 391 -0.164456 14 N s
132 -0.159492 5 C py 130 -0.155726 5 C s
122 0.147061 5 C s 296 -0.146090 11 C s
304 0.139811 11 C s 386 -0.126275 14 N pz
124 -0.119124 5 C py 153 0.116725 6 N py
Vector 37 Occ=2.000000D+00 E=-5.641755D-01
MO Center= -2.7D-01, 1.2D+00, -6.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
184 -0.198232 7 O s 154 0.192531 6 N pz
213 0.173629 8 O s 180 -0.158248 7 O s
209 0.137082 8 O s 10 -0.130467 1 O s
385 0.130330 14 N py 181 0.127143 7 O px
150 0.126078 6 N pz 6 -0.110956 1 O s
Vector 38 Occ=2.000000D+00 E=-5.413639D-01
MO Center= -3.9D-01, -8.8D-01, -7.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.200660 13 C s 64 0.132563 3 C s
476 -0.126304 18 H s 326 -0.121247 12 C px
327 0.121296 12 C py 96 0.114650 4 C pz
67 0.110660 3 C pz 43 0.108861 2 N s
466 -0.108643 17 H s 37 -0.106057 2 N py
Vector 39 Occ=2.000000D+00 E=-5.256060D-01
MO Center= 1.3D-01, 4.2D-01, -3.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
385 0.135570 14 N py 298 -0.126124 11 C py
240 0.125004 9 C py 125 0.114983 5 C pz
302 -0.112387 11 C py 152 -0.108580 6 N px
210 -0.107620 8 O px 241 -0.107269 9 C pz
154 -0.100967 6 N pz 181 -0.099720 7 O px
Vector 40 Occ=2.000000D+00 E=-5.089600D-01
MO Center= -2.4D-02, -7.2D-01, -4.9D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 -0.173329 10 O s 130 0.166574 5 C s
8 0.143763 1 O py 267 -0.141793 10 O s
37 -0.138496 2 N py 10 -0.136899 1 O s
238 0.126592 9 C s 269 -0.115430 10 O py
38 -0.111320 2 N pz 6 -0.107298 1 O s
Vector 41 Occ=2.000000D+00 E=-4.991277D-01
MO Center= -4.6D-01, -9.8D-01, -7.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 0.293721 13 C s 130 -0.158016 5 C s
36 -0.147602 2 N px 334 0.144508 12 C px
7 -0.134058 1 O px 333 -0.133776 12 C s
466 0.112830 17 H s 94 -0.107406 4 C px
11 -0.106009 1 O px 40 -0.105001 2 N px
Vector 42 Occ=2.000000D+00 E=-4.740332D-01
MO Center= -5.3D-01, -1.6D+00, -7.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
36 0.197864 2 N px 7 0.178737 1 O px
11 0.144717 1 O px 40 0.139139 2 N px
32 0.132821 2 N px 3 0.122748 1 O px
304 0.117362 11 C s 130 -0.114492 5 C s
356 0.108666 13 C py 8 0.096365 1 O py
Vector 43 Occ=2.000000D+00 E=-4.617338D-01
MO Center= 1.7D-01, 6.9D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.196316 10 O py 271 0.183407 10 O s
239 -0.156979 9 C px 273 0.145562 10 O py
265 0.139743 10 O py 267 0.133558 10 O s
96 -0.132029 4 C pz 270 0.126402 10 O pz
466 0.125314 17 H s 125 0.116671 5 C pz
Vector 44 Occ=2.000000D+00 E=-4.552877D-01
MO Center= -4.0D-02, -4.5D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
270 -0.133951 10 O pz 9 0.128455 1 O pz
307 0.128963 11 C pz 241 -0.127525 9 C pz
327 0.120640 12 C py 239 0.119090 9 C px
38 0.115022 2 N pz 274 -0.114735 10 O pz
391 -0.112795 14 N s 13 0.107773 1 O pz
Vector 45 Occ=2.000000D+00 E=-4.434836D-01
MO Center= -4.0D-01, -1.4D+00, -6.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.183276 1 O pz 13 0.156882 1 O pz
38 0.155729 2 N pz 5 0.126472 1 O pz
43 -0.126293 2 N s 268 -0.122987 10 O px
39 -0.112004 2 N s 8 0.108839 1 O py
42 0.108757 2 N pz 34 0.107218 2 N pz
Vector 46 Occ=2.000000D+00 E=-4.209809D-01
MO Center= -2.4D-01, -1.1D+00, 2.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
355 0.167454 13 C px 268 0.156069 10 O px
356 0.139574 13 C py 327 -0.135693 12 C py
272 0.132946 10 O px 506 -0.123260 21 H s
328 0.117713 12 C pz 351 0.116584 13 C px
359 0.109697 13 C px 326 -0.108843 12 C px
Vector 47 Occ=2.000000D+00 E=-4.133190D-01
MO Center= -6.8D-01, -2.2D+00, 4.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
357 0.236755 13 C pz 506 -0.184928 21 H s
353 0.170372 13 C pz 361 0.162830 13 C pz
496 0.147559 20 H s 505 -0.129331 21 H s
328 -0.123030 12 C pz 304 -0.106311 11 C s
495 0.106291 20 H s 130 0.083060 5 C s
Vector 48 Occ=2.000000D+00 E=-3.947489D-01
MO Center= -5.9D-01, -1.8D+00, 4.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
486 0.182337 19 H s 356 0.166576 13 C py
355 -0.155276 13 C px 496 -0.141179 20 H s
485 0.132552 19 H s 476 0.127662 18 H s
352 0.118978 13 C py 360 0.116616 13 C py
326 0.114481 12 C px 351 -0.113103 13 C px
Vector 49 Occ=2.000000D+00 E=-3.771962D-01
MO Center= 1.4D-01, 6.9D-01, -6.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.186060 8 O py 215 0.172168 8 O py
443 -0.149044 16 O py 94 -0.135849 4 C px
447 -0.131497 16 O py 207 0.129254 8 O py
415 -0.127357 15 O pz 123 -0.117763 5 C px
419 -0.117555 15 O pz 439 -0.103202 16 O py
Vector 50 Occ=2.000000D+00 E=-3.729392D-01
MO Center= 1.2D+00, -7.4D-01, 2.3D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
414 0.277476 15 O py 443 -0.254787 16 O py
418 0.243888 15 O py 130 -0.235620 5 C s
447 -0.230339 16 O py 304 0.212587 11 C s
410 0.190675 15 O py 439 -0.174603 16 O py
442 -0.160554 16 O px 362 0.138080 13 C s
Vector 51 Occ=2.000000D+00 E=-3.670922D-01
MO Center= 4.8D-01, 3.8D-01, 1.4D+00, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
444 0.221112 16 O pz 448 0.194997 16 O pz
415 0.170808 15 O pz 130 -0.163561 5 C s
304 0.160988 11 C s 419 0.158697 15 O pz
442 0.158527 16 O px 440 0.156634 16 O pz
446 0.155492 16 O px 210 -0.141204 8 O px
Vector 52 Occ=2.000000D+00 E=-3.664119D-01
MO Center= 1.8D-01, 1.8D+00, -2.2D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
181 -0.220075 7 O px 415 0.218164 15 O pz
130 0.210283 5 C s 419 0.201542 15 O pz
185 -0.196088 7 O px 304 -0.192740 11 C s
210 0.177821 8 O px 211 0.174073 8 O py
214 0.157964 8 O px 215 0.157555 8 O py
Vector 53 Occ=2.000000D+00 E=-3.610150D-01
MO Center= 3.6D-01, 1.1D+00, 6.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.252960 5 C s 362 -0.196940 13 C s
210 0.180621 8 O px 415 -0.176574 15 O pz
442 0.169233 16 O px 419 -0.165209 15 O pz
214 0.162670 8 O px 183 -0.157213 7 O pz
304 -0.146709 11 C s 446 0.145516 16 O px
Vector 54 Occ=2.000000D+00 E=-3.563403D-01
MO Center= -2.1D-01, 2.1D+00, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
182 0.277573 7 O py 186 0.253336 7 O py
178 0.195049 7 O py 415 -0.134166 15 O pz
211 0.129852 8 O py 183 -0.127277 7 O pz
187 -0.125966 7 O pz 304 -0.126321 11 C s
419 -0.125027 15 O pz 132 -0.115700 5 C py
Vector 55 Occ=2.000000D+00 E=-3.381615D-01
MO Center= -4.1D-01, 1.3D+00, -1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
211 0.234865 8 O py 215 0.228480 8 O py
207 0.162019 8 O py 94 0.154885 4 C px
183 0.143601 7 O pz 186 -0.140025 7 O py
304 -0.132532 11 C s 182 -0.129553 7 O py
187 0.117643 7 O pz 98 0.116057 4 C px
Vector 56 Occ=2.000000D+00 E=-3.052336D-01
MO Center= 9.3D-01, 1.5D+00, 7.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
269 0.267289 10 O py 273 0.261838 10 O py
270 -0.228856 10 O pz 274 -0.224646 10 O pz
391 -0.196905 14 N s 265 0.187329 10 O py
266 -0.160344 10 O pz 244 -0.135758 9 C py
245 0.129650 9 C pz 268 -0.129068 10 O px
Vector 57 Occ=2.000000D+00 E=-2.652470D-01
MO Center= -4.0D-02, -3.1D-01, -4.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
11 0.197617 1 O px 7 0.194106 1 O px
297 0.156001 11 C px 268 -0.154664 10 O px
272 -0.151596 10 O px 123 0.142891 5 C px
301 0.138526 11 C px 65 -0.137533 3 C px
69 -0.135009 3 C px 3 0.133809 1 O px
Vector 58 Occ=2.000000D+00 E=-2.598549D-01
MO Center= -6.9D-01, -2.0D+00, -1.6D+00, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.277120 1 O pz 9 0.268434 1 O pz
5 0.186583 1 O pz 38 -0.179411 2 N pz
39 0.179886 2 N s 42 -0.176727 2 N pz
11 0.162055 1 O px 7 0.158699 1 O px
304 0.156974 11 C s 35 0.153788 2 N s
Vector 59 Occ=0.000000D+00 E=-1.854132D-01
MO Center= -2.3D-02, -6.7D-01, -2.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
297 -0.249695 11 C px 301 -0.246710 11 C px
130 0.244405 5 C s 362 -0.176382 13 C s
293 -0.160043 11 C px 13 -0.151513 1 O pz
9 -0.146601 1 O pz 65 -0.133228 3 C px
304 -0.129937 11 C s 43 -0.125090 2 N s
Vector 60 Occ=0.000000D+00 E=-1.274238D-01
MO Center= 7.6D-01, -7.2D-02, 1.5D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.503389 5 C s 304 -0.359903 11 C s
389 -0.339003 14 N py 385 -0.295014 14 N py
447 0.240314 16 O py 418 0.235700 15 O py
249 0.212773 9 C pz 443 0.208592 16 O py
414 0.205858 15 O py 381 -0.196111 14 N py
Vector 61 Occ=0.000000D+00 E=-1.204554D-01
MO Center= -2.5D-01, 8.6D-01, -6.0D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -0.483719 11 C s 130 0.447275 5 C s
156 0.271788 6 N px 152 0.228162 6 N px
248 -0.223022 9 C py 249 0.191910 9 C pz
214 -0.181492 8 O px 389 -0.180783 14 N py
185 -0.178118 7 O px 210 -0.161059 8 O px
Vector 62 Occ=0.000000D+00 E=-9.978561D-02
MO Center= -3.7D-01, 3.8D-01, -9.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 0.269749 5 C s 304 -0.253592 11 C s
156 0.206289 6 N px 127 -0.196318 5 C px
152 0.184112 6 N px 301 0.176387 11 C px
40 -0.174196 2 N px 159 -0.172869 6 N s
36 -0.158612 2 N px 74 -0.150576 3 C py
Vector 63 Occ=0.000000D+00 E=-2.667675D-02
MO Center= -3.0D-01, -4.7D-01, -6.6D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 0.841582 14 N s 362 0.661017 13 C s
307 -0.651775 11 C pz 75 -0.547829 3 C pz
159 0.523911 6 N s 104 0.514668 4 C pz
130 -0.514011 5 C s 133 -0.412936 5 C pz
306 0.355386 11 C py 101 -0.308577 4 C s
Vector 64 Occ=0.000000D+00 E=-4.653598D-03
MO Center= -3.7D-01, -1.2D+00, -1.8D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 5.124822 13 C s 468 -1.979371 17 H s
104 -1.828643 4 C pz 478 -1.547556 18 H s
132 -1.539147 5 C py 334 1.535513 12 C px
336 -1.380902 12 C pz 159 1.313538 6 N s
488 -1.220469 19 H s 304 -1.184637 11 C s
Vector 65 Occ=0.000000D+00 E= 1.081143D-02
MO Center= -8.4D-01, -3.1D-01, -9.6D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 5.832707 13 C s 468 3.745094 17 H s
130 -3.517972 5 C s 132 3.080383 5 C py
104 2.916237 4 C pz 304 2.254656 11 C s
102 1.987380 4 C px 334 1.987321 12 C px
133 -1.921202 5 C pz 306 1.887020 11 C py
Vector 66 Occ=0.000000D+00 E= 1.719774D-02
MO Center= -1.2D-01, -1.2D+00, -3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 8.247421 13 C s 335 3.964251 12 C py
304 -3.680766 11 C s 478 3.083471 18 H s
307 2.872584 11 C pz 130 2.564214 5 C s
333 -2.444640 12 C s 468 -1.996126 17 H s
508 -1.638986 21 H s 104 -1.484889 4 C pz
Vector 67 Occ=0.000000D+00 E= 1.915641D-02
MO Center= -1.2D-01, -6.9D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.085836 5 C s 478 -2.755801 18 H s
307 2.615731 11 C pz 488 2.360723 19 H s
362 -2.113480 13 C s 75 2.101996 3 C pz
306 -2.060061 11 C py 101 1.809263 4 C s
333 1.734664 12 C s 72 1.474919 3 C s
Vector 68 Occ=0.000000D+00 E= 3.153199D-02
MO Center= -4.1D-01, -1.4D+00, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.199697 5 C s 304 -3.772943 11 C s
498 -3.073861 20 H s 362 2.228923 13 C s
468 -2.238472 17 H s 307 -2.170115 11 C pz
335 2.160940 12 C py 508 2.086335 21 H s
43 -1.760664 2 N s 74 -1.735326 3 C py
Vector 69 Occ=0.000000D+00 E= 3.956609D-02
MO Center= -8.4D-01, -8.6D-01, 8.3D-02, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.145782 5 C py 307 -4.693529 11 C pz
508 4.168889 21 H s 74 3.792005 3 C py
488 -3.383331 19 H s 335 -2.997113 12 C py
362 -2.966489 13 C s 305 -2.819407 11 C px
43 2.758855 2 N s 130 -2.538458 5 C s
Vector 70 Occ=0.000000D+00 E= 4.355691D-02
MO Center= -1.9D-01, 1.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 5.894990 5 C py 307 -5.628769 11 C pz
159 -3.990754 6 N s 391 2.559490 14 N s
74 2.381149 3 C py 468 -2.196761 17 H s
43 1.997525 2 N s 248 -2.004978 9 C py
306 1.793573 11 C py 305 -1.687598 11 C px
Vector 71 Occ=0.000000D+00 E= 5.164512D-02
MO Center= 1.8D-02, 7.2D-02, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 4.398263 5 C py 74 3.719506 3 C py
159 -3.455951 6 N s 43 3.125614 2 N s
306 2.885188 11 C py 130 -2.299907 5 C s
498 2.013870 20 H s 362 1.744656 13 C s
248 -1.716573 9 C py 365 -1.611395 13 C pz
Vector 72 Occ=0.000000D+00 E= 5.898005D-02
MO Center= -1.1D-02, -8.0D-01, 1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 10.711813 13 C s 304 -7.436266 11 C s
333 -4.454802 12 C s 391 3.366560 14 N s
335 2.938203 12 C py 130 2.741174 5 C s
159 2.739461 6 N s 334 2.742407 12 C px
364 2.582765 13 C py 43 2.515038 2 N s
Vector 73 Occ=0.000000D+00 E= 6.614080D-02
MO Center= -5.1D-01, -9.5D-01, 8.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 10.612210 13 C s 130 -7.255014 5 C s
306 5.276667 11 C py 304 4.628690 11 C s
307 -4.493114 11 C pz 498 4.058611 20 H s
334 3.971058 12 C px 488 -3.883448 19 H s
364 3.665162 13 C py 75 -3.644751 3 C pz
Vector 74 Occ=0.000000D+00 E= 7.148423D-02
MO Center= -2.3D-01, -9.1D-01, -8.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 8.268289 13 C s 307 5.830630 11 C pz
304 -5.332366 11 C s 391 -5.321752 14 N s
334 5.055022 12 C px 75 3.255214 3 C pz
333 -3.206477 12 C s 133 2.658215 5 C pz
43 2.632401 2 N s 130 2.581135 5 C s
Vector 75 Occ=0.000000D+00 E= 7.526178D-02
MO Center= -7.9D-01, -3.2D-01, -4.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 8.055203 13 C s 130 4.796421 5 C s
334 4.806404 12 C px 468 -3.503813 17 H s
304 -3.484973 11 C s 307 2.955708 11 C pz
335 2.863581 12 C py 43 -2.735347 2 N s
336 -2.451072 12 C pz 73 -2.400516 3 C px
Vector 76 Occ=0.000000D+00 E= 7.977787D-02
MO Center= 4.1D-02, 2.1D-01, 3.8D-01, r^2= 2.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -5.031753 6 N s 362 5.003741 13 C s
132 4.778258 5 C py 307 4.664448 11 C pz
508 3.680779 21 H s 336 -3.472284 12 C pz
248 -3.150651 9 C py 188 2.770351 7 O s
391 -2.639377 14 N s 478 -2.595800 18 H s
Vector 77 Occ=0.000000D+00 E= 8.870917D-02
MO Center= 5.6D-02, 3.3D-01, 2.4D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 14.282614 13 C s 130 -9.695358 5 C s
334 5.975705 12 C px 306 5.380572 11 C py
333 -4.935193 12 C s 305 -4.466247 11 C px
248 3.993165 9 C py 336 -3.989285 12 C pz
74 3.791832 3 C py 43 3.323006 2 N s
Vector 78 Occ=0.000000D+00 E= 9.663296D-02
MO Center= -7.3D-02, -6.0D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.096194 5 C s 159 -6.029675 6 N s
307 -5.190405 11 C pz 362 -4.948030 13 C s
304 -4.875388 11 C s 391 4.696427 14 N s
249 4.354746 9 C pz 217 3.668541 8 O s
449 -2.806860 16 O s 334 -2.233064 12 C px
Vector 79 Occ=0.000000D+00 E= 1.024712D-01
MO Center= -1.2D-01, 4.2D-01, -8.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 10.018339 14 N s 307 -8.810959 11 C pz
249 7.068162 9 C pz 104 6.178992 4 C pz
304 -5.685212 11 C s 336 4.930971 12 C pz
468 4.884282 17 H s 75 -4.090755 3 C pz
133 -3.983363 5 C pz 305 -3.595268 11 C px
Vector 80 Occ=0.000000D+00 E= 1.053914D-01
MO Center= 1.4D-01, -1.0D+00, -2.0D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 7.447568 6 N s 132 -6.170458 5 C py
74 -4.044004 3 C py 103 3.144609 4 C py
307 -2.957901 11 C pz 391 2.954349 14 N s
217 -2.869655 8 O s 334 2.793656 12 C px
449 -2.665517 16 O s 363 -2.105184 13 C px
Vector 81 Occ=0.000000D+00 E= 1.067069D-01
MO Center= -4.5D-02, 2.8D-01, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
247 4.325135 9 C px 305 -4.126453 11 C px
391 3.646324 14 N s 130 3.518700 5 C s
74 -3.091097 3 C py 104 2.842257 4 C pz
248 -2.724811 9 C py 362 -2.609992 13 C s
304 -2.512323 11 C s 307 -2.391345 11 C pz
Vector 82 Occ=0.000000D+00 E= 1.090503D-01
MO Center= -3.2D-01, -3.9D-01, -6.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 15.082299 5 C s 304 -13.294823 11 C s
249 6.015280 9 C pz 468 -5.274696 17 H s
248 -4.882736 9 C py 104 -4.492855 4 C pz
420 -4.359400 15 O s 391 3.978820 14 N s
392 3.871495 14 N px 307 -3.770491 11 C pz
Vector 83 Occ=0.000000D+00 E= 1.183873D-01
MO Center= 5.8D-01, 4.7D-01, 3.2D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 32.736990 5 C s 304 -31.392782 11 C s
248 -15.999264 9 C py 249 14.586175 9 C pz
132 10.505057 5 C py 247 7.850536 9 C px
103 -5.656765 4 C py 133 5.134038 5 C pz
306 -4.813554 11 C py 305 -4.722759 11 C px
Vector 84 Occ=0.000000D+00 E= 1.247525D-01
MO Center= -3.3D-01, -5.1D-01, -6.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -15.012670 13 C s 304 14.116372 11 C s
130 -11.382638 5 C s 335 -6.986122 12 C py
478 -6.120760 18 H s 248 5.431443 9 C py
468 5.440114 17 H s 391 -5.029634 14 N s
333 4.481628 12 C s 249 -4.388097 9 C pz
Vector 85 Occ=0.000000D+00 E= 1.278060D-01
MO Center= -9.1D-01, -1.2D+00, 3.5D-01, r^2= 2.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 30.117232 13 C s 333 -9.663443 12 C s
130 -8.618254 5 C s 335 6.164284 12 C py
306 5.843859 11 C py 74 5.021457 3 C py
334 4.854537 12 C px 468 4.446768 17 H s
246 -4.413232 9 C s 101 -4.367105 4 C s
Vector 86 Occ=0.000000D+00 E= 1.285960D-01
MO Center= 2.3D-01, -8.1D-01, 3.8D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 13.795640 13 C s 333 -7.624393 12 C s
130 -7.209247 5 C s 364 4.923438 13 C py
132 -4.380122 5 C py 306 4.396869 11 C py
103 4.063683 4 C py 248 4.071854 9 C py
335 4.071345 12 C py 478 3.968843 18 H s
Vector 87 Occ=0.000000D+00 E= 1.341030D-01
MO Center= 4.3D-02, -1.1D+00, 1.0D+00, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 11.494847 11 C s 130 -7.198633 5 C s
249 -5.373224 9 C pz 248 4.929426 9 C py
498 -4.525027 20 H s 307 3.763190 11 C pz
365 3.663393 13 C pz 132 -3.543305 5 C py
333 3.406799 12 C s 247 -3.387661 9 C px
Vector 88 Occ=0.000000D+00 E= 1.387374D-01
MO Center= -3.7D-02, -3.3D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 25.005208 5 C s 304 -22.034202 11 C s
248 -10.322577 9 C py 249 9.235932 9 C pz
159 -7.787856 6 N s 132 6.480651 5 C py
306 -5.611438 11 C py 131 4.933943 5 C px
336 4.559040 12 C pz 307 -4.263775 11 C pz
Vector 89 Occ=0.000000D+00 E= 1.419388D-01
MO Center= -5.2D-01, 9.0D-01, -5.3D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -27.477004 11 C s 130 25.023699 5 C s
159 9.566699 6 N s 249 8.206963 9 C pz
133 7.828966 5 C pz 104 -6.853889 4 C pz
131 6.839764 5 C px 248 -6.851045 9 C py
132 -6.681769 5 C py 468 -5.488818 17 H s
Vector 90 Occ=0.000000D+00 E= 1.432835D-01
MO Center= -1.6D-01, -4.4D-01, -1.9D-02, r^2= 2.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 8.433843 11 C pz 391 -6.954136 14 N s
159 6.762341 6 N s 132 -6.693487 5 C py
335 6.618659 12 C py 133 6.327049 5 C pz
362 5.551808 13 C s 217 -5.391552 8 O s
365 -5.154571 13 C pz 304 -4.985012 11 C s
Vector 91 Occ=0.000000D+00 E= 1.533896D-01
MO Center= -6.7D-01, -8.7D-01, 2.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 12.468963 11 C pz 336 -9.533064 12 C pz
335 9.482963 12 C py 362 8.697827 13 C s
363 5.786219 13 C px 488 5.745007 19 H s
104 -5.419192 4 C pz 305 5.430902 11 C px
75 5.098936 3 C pz 132 -5.081268 5 C py
Vector 92 Occ=0.000000D+00 E= 1.572578D-01
MO Center= -2.8D-01, -4.4D-01, -2.3D-01, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 7.439108 5 C py 305 -7.388899 11 C px
131 -6.351665 5 C px 247 6.333698 9 C px
488 -5.845450 19 H s 334 5.800646 12 C px
391 5.195459 14 N s 159 -4.931908 6 N s
335 -4.930039 12 C py 74 4.842607 3 C py
Vector 93 Occ=0.000000D+00 E= 1.598702D-01
MO Center= -2.3D-01, -6.6D-01, 5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -12.371320 11 C s 130 11.498364 5 C s
133 8.170392 5 C pz 104 -5.159259 4 C pz
391 4.909504 14 N s 248 -4.717964 9 C py
75 4.241412 3 C pz 508 -4.185960 21 H s
131 3.040300 5 C px 364 -2.635872 13 C py
Vector 94 Occ=0.000000D+00 E= 1.612361D-01
MO Center= -6.4D-01, -1.3D+00, 5.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.780705 5 C s 307 -11.493314 11 C pz
304 -11.084247 11 C s 132 9.478425 5 C py
159 -8.695981 6 N s 391 8.711787 14 N s
362 -8.071745 13 C s 249 7.000965 9 C pz
336 6.735909 12 C pz 248 -6.073770 9 C py
Vector 95 Occ=0.000000D+00 E= 1.671298D-01
MO Center= 3.0D-01, -1.4D+00, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.659005 5 C s 304 -16.729006 11 C s
248 -9.623128 9 C py 249 6.697619 9 C pz
305 -6.539244 11 C px 132 5.667281 5 C py
449 5.502220 16 O s 131 5.197175 5 C px
498 4.875439 20 H s 159 -4.589452 6 N s
Vector 96 Occ=0.000000D+00 E= 1.703438D-01
MO Center= -5.6D-01, -9.4D-01, -2.6D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 24.131999 13 C s 335 14.119973 12 C py
43 -8.420476 2 N s 333 -8.266802 12 C s
74 -7.968039 3 C py 103 7.759202 4 C py
132 -7.391489 5 C py 334 6.718630 12 C px
336 -5.914486 12 C pz 392 5.735242 14 N px
Vector 97 Occ=0.000000D+00 E= 1.766719D-01
MO Center= -2.6D-03, -3.8D-01, 2.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 13.217918 5 C s 304 -11.033888 11 C s
391 -10.567796 14 N s 307 10.104503 11 C pz
159 -6.431783 6 N s 43 5.207368 2 N s
75 4.924879 3 C pz 334 4.465224 12 C px
133 4.295861 5 C pz 101 3.642032 4 C s
Vector 98 Occ=0.000000D+00 E= 1.797032D-01
MO Center= -3.0D-01, -5.1D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -13.003369 6 N s 130 12.786316 5 C s
304 -9.926218 11 C s 132 8.643978 5 C py
249 7.336176 9 C pz 307 -6.488455 11 C pz
336 6.055580 12 C pz 306 -5.012111 11 C py
73 4.290440 3 C px 43 4.167144 2 N s
Vector 99 Occ=0.000000D+00 E= 1.845033D-01
MO Center= -5.1D-01, -4.3D-01, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 10.330448 11 C s 130 -8.797376 5 C s
335 -8.103577 12 C py 334 -7.116587 12 C px
305 7.038878 11 C px 73 5.434783 3 C px
247 -4.882898 9 C px 307 -4.739470 11 C pz
362 -4.685762 13 C s 102 -3.764348 4 C px
Vector 100 Occ=0.000000D+00 E= 1.889978D-01
MO Center= -1.5D-01, -2.8D-01, -1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 21.098618 13 C s 130 -15.171908 5 C s
306 10.065475 11 C py 304 9.708408 11 C s
334 7.259029 12 C px 75 -6.611638 3 C pz
364 6.244033 13 C py 307 -6.087784 11 C pz
131 -6.047366 5 C px 333 -5.617290 12 C s
Vector 101 Occ=0.000000D+00 E= 1.918140D-01
MO Center= -2.0D-01, -2.3D-01, -6.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.713382 11 C s 130 -12.275252 5 C s
132 11.260395 5 C py 159 -9.838147 6 N s
362 9.157127 13 C s 133 -9.021306 5 C pz
43 -7.250612 2 N s 75 -7.224480 3 C pz
306 5.668881 11 C py 391 -3.945013 14 N s
Vector 102 Occ=0.000000D+00 E= 1.982098D-01
MO Center= -2.4D-01, -5.1D-01, 5.8D-02, r^2= 2.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -41.205430 13 C s 304 38.231823 11 C s
130 -22.811514 5 C s 333 16.756316 12 C s
335 -12.496335 12 C py 133 -11.446633 5 C pz
334 -10.864878 12 C px 246 10.512460 9 C s
364 -9.959839 13 C py 43 -9.547318 2 N s
Vector 103 Occ=0.000000D+00 E= 2.033776D-01
MO Center= -4.1D-01, -7.9D-01, -7.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.075244 11 C s 130 -10.219949 5 C s
75 -9.858751 3 C pz 43 -8.670700 2 N s
132 -8.003042 5 C py 104 6.136648 4 C pz
335 -5.682047 12 C py 74 -5.518115 3 C py
336 5.279324 12 C pz 133 -5.040145 5 C pz
Vector 104 Occ=0.000000D+00 E= 2.109571D-01
MO Center= 3.1D-01, -2.2D-01, 2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 37.207989 5 C s 304 -29.560369 11 C s
306 -19.337465 11 C py 307 14.869590 11 C pz
391 -14.345546 14 N s 133 14.148962 5 C pz
362 -13.630919 13 C s 74 -13.550318 3 C py
132 -13.386585 5 C py 43 -10.912140 2 N s
Vector 105 Occ=0.000000D+00 E= 2.138768D-01
MO Center= -1.9D-01, 4.1D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 23.151513 11 C s 159 -17.423220 6 N s
130 -16.980259 5 C s 132 15.221447 5 C py
133 -8.531506 5 C pz 131 -7.128047 5 C px
306 6.854643 11 C py 362 -6.602929 13 C s
334 -6.349768 12 C px 335 -6.367087 12 C py
Vector 106 Occ=0.000000D+00 E= 2.248208D-01
MO Center= -3.4D-01, -8.4D-01, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
334 7.035014 12 C px 305 -5.509030 11 C px
391 -5.049496 14 N s 73 -4.473422 3 C px
336 4.359658 12 C pz 75 -4.045469 3 C pz
74 -3.750531 3 C py 14 -3.708560 1 O s
43 3.590835 2 N s 46 3.369673 2 N pz
Vector 107 Occ=0.000000D+00 E= 2.282919D-01
MO Center= -2.9D-01, 6.1D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 11.120887 14 N s 307 -6.687437 11 C pz
68 -4.088750 3 C s 102 3.940963 4 C px
130 -3.811287 5 C s 162 -3.747792 6 N pz
217 -3.413417 8 O s 74 -3.378386 3 C py
188 3.258497 7 O s 101 -3.156228 4 C s
Vector 108 Occ=0.000000D+00 E= 2.284442D-01
MO Center= -3.5D-01, -2.1D-02, -5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 19.323705 13 C s 304 -10.300506 11 C s
132 8.797234 5 C py 334 8.659535 12 C px
74 8.587780 3 C py 43 8.030011 2 N s
335 6.706475 12 C py 73 -6.586741 3 C px
333 -6.373912 12 C s 336 -6.034961 12 C pz
Vector 109 Occ=0.000000D+00 E= 2.364009D-01
MO Center= -4.7D-01, -8.6D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 21.694326 11 C s 130 -16.437229 5 C s
362 -16.265924 13 C s 391 -13.084610 14 N s
335 -11.210210 12 C py 43 9.543677 2 N s
74 8.718116 3 C py 334 -7.347721 12 C px
73 7.249676 3 C px 333 5.999045 12 C s
Vector 110 Occ=0.000000D+00 E= 2.376912D-01
MO Center= -2.5D-02, -4.9D-01, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 9.815111 13 C s 130 -7.194965 5 C s
336 -6.334368 12 C pz 304 5.696354 11 C s
306 5.249099 11 C py 334 4.580114 12 C px
393 -3.754754 14 N py 420 -3.644559 15 O s
131 -3.182113 5 C px 159 3.021269 6 N s
Vector 111 Occ=0.000000D+00 E= 2.434577D-01
MO Center= -1.3D-01, -2.2D-01, -3.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 13.787138 3 C py 362 12.878343 13 C s
43 12.721765 2 N s 130 -10.588592 5 C s
391 8.885250 14 N s 306 7.973370 11 C py
334 7.193291 12 C px 305 -5.961775 11 C px
333 -5.836458 12 C s 103 -5.453975 4 C py
Vector 112 Occ=0.000000D+00 E= 2.515226D-01
MO Center= -2.1D-01, -1.2D+00, -6.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 21.810334 13 C s 334 13.809429 12 C px
336 -11.861500 12 C pz 307 9.648957 11 C pz
73 -9.128708 3 C px 130 -7.230506 5 C s
391 -7.129554 14 N s 333 -5.936557 12 C s
306 5.604960 11 C py 102 5.271189 4 C px
Vector 113 Occ=0.000000D+00 E= 2.567762D-01
MO Center= 1.8D-01, 3.2D-01, 7.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.340761 5 C s 304 -8.182920 11 C s
131 5.821339 5 C px 159 -5.330873 6 N s
362 5.111190 13 C s 74 -4.593171 3 C py
335 4.143786 12 C py 242 3.788565 9 C s
248 -3.737865 9 C py 392 3.456475 14 N px
Vector 114 Occ=0.000000D+00 E= 2.597066D-01
MO Center= 7.0D-02, 3.9D-01, 7.6D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 4.659255 13 C s 391 -4.569495 14 N s
392 4.149820 14 N px 74 3.916232 3 C py
130 -3.785427 5 C s 162 -3.793307 6 N pz
334 3.738930 12 C px 103 -3.651328 4 C py
449 3.264489 16 O s 335 3.071033 12 C py
Vector 115 Occ=0.000000D+00 E= 2.701883D-01
MO Center= 2.6D-01, 2.0D-01, -3.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -21.455707 14 N s 307 21.124690 11 C pz
130 11.619779 5 C s 306 -10.526709 11 C py
335 9.979611 12 C py 74 -8.094122 3 C py
249 -7.299074 9 C pz 133 7.240255 5 C pz
132 -6.782486 5 C py 336 -5.801203 12 C pz
Vector 116 Occ=0.000000D+00 E= 2.719934D-01
MO Center= 1.8D-01, -3.2D-02, -1.9D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 11.085518 5 C s 304 -9.071556 11 C s
159 -6.073911 6 N s 248 -5.228579 9 C py
307 5.173877 11 C pz 391 -4.840525 14 N s
362 -4.364286 13 C s 75 4.284887 3 C pz
335 3.885540 12 C py 43 3.670719 2 N s
Vector 117 Occ=0.000000D+00 E= 2.794994D-01
MO Center= -1.4D-01, 5.8D-01, -4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 15.968149 11 C pz 130 15.267907 5 C s
159 -13.492442 6 N s 304 -9.046930 11 C s
306 -6.813473 11 C py 133 6.272330 5 C pz
101 6.231267 4 C s 249 -5.992728 9 C pz
305 5.644797 11 C px 43 -5.517249 2 N s
Vector 118 Occ=0.000000D+00 E= 2.825037D-01
MO Center= 1.9D-03, 6.2D-01, -2.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 28.548125 11 C s 130 -24.335202 5 C s
248 9.940253 9 C py 247 -8.903821 9 C px
249 -7.450555 9 C pz 133 -7.352943 5 C pz
305 7.130134 11 C px 43 -6.938341 2 N s
334 -6.836432 12 C px 391 -6.665428 14 N s
Vector 119 Occ=0.000000D+00 E= 2.885786D-01
MO Center= 3.4D-01, -5.4D-01, 8.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 20.664292 13 C s 391 10.518254 14 N s
333 -8.877578 12 C s 304 -7.357571 11 C s
159 -7.024664 6 N s 306 6.368413 11 C py
364 6.296130 13 C py 104 6.012488 4 C pz
132 5.892252 5 C py 394 -5.091282 14 N pz
Vector 120 Occ=0.000000D+00 E= 2.919019D-01
MO Center= -1.2D-01, -7.3D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.213512 5 C s 304 -20.367580 11 C s
391 12.730685 14 N s 43 -10.389761 2 N s
74 -9.062311 3 C py 306 -7.163100 11 C py
249 6.844152 9 C pz 335 6.807710 12 C py
104 -6.736783 4 C pz 336 -4.894249 12 C pz
Vector 121 Occ=0.000000D+00 E= 2.989867D-01
MO Center= -8.4D-02, 6.0D-01, -4.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 22.821478 11 C pz 130 -17.112698 5 C s
304 16.141711 11 C s 249 -13.691551 9 C pz
391 -12.683009 14 N s 336 -11.171752 12 C pz
103 -10.956498 4 C py 74 8.896948 3 C py
159 8.168961 6 N s 305 5.581989 11 C px
Vector 122 Occ=0.000000D+00 E= 3.039654D-01
MO Center= -2.4D-01, 7.7D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 9.845386 3 C py 306 9.344136 11 C py
307 -8.862469 11 C pz 335 -8.694261 12 C py
132 8.282297 5 C py 336 7.880506 12 C pz
75 -7.772143 3 C pz 304 7.786680 11 C s
130 -7.518971 5 C s 104 7.436479 4 C pz
Vector 123 Occ=0.000000D+00 E= 3.066709D-01
MO Center= 5.3D-01, 1.3D+00, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -19.242983 13 C s 132 19.087645 5 C py
248 -14.156886 9 C py 391 -10.404144 14 N s
333 10.165648 12 C s 103 -9.312054 4 C py
130 6.937376 5 C s 335 -6.872739 12 C py
161 -6.433251 6 N py 394 5.913363 14 N pz
Vector 124 Occ=0.000000D+00 E= 3.086932D-01
MO Center= -4.2D-02, -4.4D-01, -1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 9.255317 11 C s 74 -8.359689 3 C py
159 -6.686096 6 N s 362 -6.646085 13 C s
392 6.103731 14 N px 43 -5.947283 2 N s
333 5.686882 12 C s 305 -5.111234 11 C px
246 4.701089 9 C s 365 4.624583 13 C pz
Vector 125 Occ=0.000000D+00 E= 3.147162D-01
MO Center= 1.1D-01, -9.5D-01, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 18.218128 3 C py 304 -12.275523 11 C s
132 11.690178 5 C py 362 11.716894 13 C s
103 -10.765101 4 C py 43 10.198386 2 N s
307 -9.664877 11 C pz 391 8.702885 14 N s
249 7.704227 9 C pz 45 -7.416423 2 N py
Vector 126 Occ=0.000000D+00 E= 3.170846D-01
MO Center= 4.0D-01, 3.5D-01, 1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
249 17.033187 9 C pz 304 -16.592552 11 C s
130 14.909442 5 C s 305 -13.756367 11 C px
132 12.285940 5 C py 307 -11.990666 11 C pz
248 -10.580409 9 C py 334 10.211811 12 C px
391 10.066086 14 N s 247 9.153866 9 C px
Vector 127 Occ=0.000000D+00 E= 3.209709D-01
MO Center= -1.1D-01, 2.2D-01, 2.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 25.596348 13 C s 304 -13.555669 11 C s
333 -8.022255 12 C s 75 -6.790574 3 C pz
130 6.246743 5 C s 335 6.199046 12 C py
73 5.800052 3 C px 364 5.434127 13 C py
300 4.995470 11 C s 391 -4.645158 14 N s
Vector 128 Occ=0.000000D+00 E= 3.235879D-01
MO Center= -3.2D-01, -3.4D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -30.892600 11 C s 130 30.513879 5 C s
248 -15.312495 9 C py 362 14.120382 13 C s
249 13.834347 9 C pz 132 12.031818 5 C py
247 11.196330 9 C px 305 -10.309645 11 C px
159 -8.497542 6 N s 335 8.159759 12 C py
Vector 129 Occ=0.000000D+00 E= 3.296699D-01
MO Center= -1.6D-01, 1.3D-01, 2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -22.967428 13 C s 304 22.690218 11 C s
130 -15.594072 5 C s 335 -11.127194 12 C py
333 9.836437 12 C s 43 -8.802938 2 N s
131 -8.763287 5 C px 391 -7.086602 14 N s
246 5.581889 9 C s 104 5.456877 4 C pz
Vector 130 Occ=0.000000D+00 E= 3.341991D-01
MO Center= 1.5D-01, 3.6D-01, -5.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 16.238874 5 C py 304 -16.080690 11 C s
130 14.907994 5 C s 74 14.026611 3 C py
103 -13.622817 4 C py 391 12.960650 14 N s
248 -11.539448 9 C py 43 9.770375 2 N s
335 -9.354002 12 C py 362 -8.581221 13 C s
Vector 131 Occ=0.000000D+00 E= 3.383916D-01
MO Center= 6.2D-01, -1.6D-01, 9.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 18.188985 13 C s 391 13.492457 14 N s
306 12.482458 11 C py 248 -12.112201 9 C py
305 -11.322381 11 C px 304 -10.698482 11 C s
132 10.464103 5 C py 334 8.698435 12 C px
307 -6.893134 11 C pz 104 -6.288607 4 C pz
Vector 132 Occ=0.000000D+00 E= 3.423262D-01
MO Center= -1.2D-01, 3.1D-01, -1.7D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.395161 5 C s 132 11.360002 5 C py
248 -10.518769 9 C py 333 9.283057 12 C s
103 -8.658816 4 C py 304 -8.337469 11 C s
104 -8.225814 4 C pz 188 -7.750848 7 O s
75 7.256246 3 C pz 102 -7.277065 4 C px
Vector 133 Occ=0.000000D+00 E= 3.502842D-01
MO Center= -4.4D-01, 1.4D+00, -2.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 43.713521 5 C s 304 -37.433750 11 C s
132 17.057469 5 C py 248 -15.936378 9 C py
133 14.759562 5 C pz 362 -13.896489 13 C s
249 13.489338 9 C pz 307 -12.513249 11 C pz
306 -11.759792 11 C py 103 -10.794391 4 C py
Vector 134 Occ=0.000000D+00 E= 3.548549D-01
MO Center= 4.9D-01, 8.7D-01, -2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 16.107000 11 C pz 362 11.510438 13 C s
305 10.917815 11 C px 132 -10.190539 5 C py
336 -8.758452 12 C pz 133 7.818789 5 C pz
162 -7.628155 6 N pz 249 -7.373646 9 C pz
392 -6.055105 14 N px 75 5.512557 3 C pz
Vector 135 Occ=0.000000D+00 E= 3.618173D-01
MO Center= 3.5D-01, -3.9D-01, 7.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -23.334564 11 C s 130 22.834955 5 C s
362 13.586940 13 C s 307 10.355948 11 C pz
335 8.525117 12 C py 131 7.016343 5 C px
336 -6.971750 12 C pz 248 -6.602405 9 C py
159 6.481216 6 N s 74 -6.364303 3 C py
Vector 136 Occ=0.000000D+00 E= 3.699101D-01
MO Center= -4.4D-01, 4.4D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 12.302702 5 C py 362 9.319584 13 C s
305 -6.252603 11 C px 391 -6.167516 14 N s
131 -6.095289 5 C px 161 -6.050017 6 N py
334 5.909071 12 C px 159 -5.646231 6 N s
130 -5.490885 5 C s 275 5.342314 10 O s
Vector 137 Occ=0.000000D+00 E= 3.706722D-01
MO Center= 1.2D-01, -2.2D-02, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 33.683428 5 C s 304 -28.529027 11 C s
362 -18.225942 13 C s 306 -11.017179 11 C py
248 -10.326758 9 C py 133 8.604014 5 C pz
249 8.164683 9 C pz 131 8.082144 5 C px
74 -7.840713 3 C py 101 5.937475 4 C s
Vector 138 Occ=0.000000D+00 E= 3.790034D-01
MO Center= 2.7D-01, 7.7D-02, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -44.856666 11 C s 130 42.408594 5 C s
159 -16.736521 6 N s 249 16.648072 9 C pz
248 -12.334961 9 C py 306 -12.020155 11 C py
335 10.903945 12 C py 43 9.168497 2 N s
362 9.054095 13 C s 132 8.192242 5 C py
Vector 139 Occ=0.000000D+00 E= 3.828475D-01
MO Center= 4.9D-02, 6.2D-01, 1.0D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 27.264565 6 N s 391 21.890860 14 N s
362 20.849102 13 C s 333 -13.849111 12 C s
217 -13.442684 8 O s 43 12.850686 2 N s
132 -10.550406 5 C py 334 10.080786 12 C px
420 -9.589491 15 O s 304 -9.092406 11 C s
Vector 140 Occ=0.000000D+00 E= 3.947183D-01
MO Center= -4.3D-02, -6.1D-01, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 15.577836 6 N s 391 -14.630744 14 N s
132 -12.235705 5 C py 362 12.163437 13 C s
74 -8.437071 3 C py 188 -8.162160 7 O s
43 -7.802037 2 N s 14 6.698019 1 O s
420 6.053141 15 O s 306 -5.261501 11 C py
Vector 141 Occ=0.000000D+00 E= 4.008773D-01
MO Center= 3.6D-01, 7.4D-01, 7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 32.397541 11 C s 130 -28.275410 5 C s
391 22.066114 14 N s 159 -21.627976 6 N s
449 -12.661386 16 O s 132 12.276029 5 C py
133 -10.928996 5 C pz 217 10.611745 8 O s
306 10.187804 11 C py 420 -10.008802 15 O s
Vector 142 Occ=0.000000D+00 E= 4.060235D-01
MO Center= -5.1D-01, -1.6D+00, -6.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -14.695593 2 N s 14 14.558873 1 O s
304 8.915070 11 C s 130 -8.053717 5 C s
45 6.835980 2 N py 307 -6.851705 11 C pz
159 5.862956 6 N s 133 -5.612448 5 C pz
188 -5.414575 7 O s 305 -4.371257 11 C px
Vector 143 Occ=0.000000D+00 E= 4.104227D-01
MO Center= 2.8D-01, -3.9D-01, 3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 26.574634 14 N s 307 -20.369874 11 C pz
305 -11.930696 11 C px 130 -9.599914 5 C s
394 8.590064 14 N pz 420 -8.078313 15 O s
97 6.811349 4 C s 362 -6.786704 13 C s
304 6.631043 11 C s 306 6.610159 11 C py
Vector 144 Occ=0.000000D+00 E= 4.168065D-01
MO Center= 3.4D-01, -4.6D-01, 1.2D+00, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 27.182500 14 N s 307 -24.673791 11 C pz
159 -16.092932 6 N s 132 13.614660 5 C py
420 -10.660370 15 O s 304 -9.979631 11 C s
305 -9.789628 11 C px 394 9.774972 14 N pz
130 9.580998 5 C s 249 8.757900 9 C pz
Vector 145 Occ=0.000000D+00 E= 4.277440D-01
MO Center= 1.8D-01, -4.9D-01, -5.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 39.001106 14 N s 43 -13.925103 2 N s
132 -13.723693 5 C py 307 -13.174172 11 C pz
362 -11.253811 13 C s 159 10.152318 6 N s
449 -9.789350 16 O s 420 -9.536330 15 O s
14 9.290604 1 O s 335 -8.352052 12 C py
Vector 146 Occ=0.000000D+00 E= 4.411959D-01
MO Center= -2.2D-01, -4.9D-01, -2.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 12.478377 6 N s 43 8.418379 2 N s
307 -7.319681 11 C pz 391 7.175443 14 N s
74 6.670347 3 C py 97 -6.550852 4 C s
132 -6.058229 5 C py 329 -6.008555 12 C s
130 -5.441575 5 C s 45 -5.347689 2 N py
Vector 147 Occ=0.000000D+00 E= 4.508616D-01
MO Center= -4.8D-01, 5.7D-01, -2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 22.651657 5 C s 304 -20.546493 11 C s
217 16.398742 8 O s 188 -13.169502 7 O s
162 12.365038 6 N pz 159 -10.014044 6 N s
335 9.664556 12 C py 306 -8.739059 11 C py
74 -7.747164 3 C py 362 7.527341 13 C s
Vector 148 Occ=0.000000D+00 E= 4.586961D-01
MO Center= 4.3D-01, -3.6D-01, 6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.862405 2 N s 391 16.296377 14 N s
449 -14.999613 16 O s 159 12.755983 6 N s
362 12.104298 13 C s 14 -10.063554 1 O s
242 -8.822024 9 C s 392 -8.362200 14 N px
334 7.651625 12 C px 307 -7.418637 11 C pz
Vector 149 Occ=0.000000D+00 E= 4.635162D-01
MO Center= 2.9D-01, -7.7D-01, 6.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
74 16.725961 3 C py 132 16.044348 5 C py
43 15.758151 2 N s 420 15.534253 15 O s
449 -13.632061 16 O s 304 -13.275968 11 C s
392 -11.787628 14 N px 103 -11.499074 4 C py
14 -10.039710 1 O s 307 -9.968565 11 C pz
Vector 150 Occ=0.000000D+00 E= 4.697258D-01
MO Center= -2.2D-01, -1.1D+00, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.104832 2 N s 304 -21.590017 11 C s
14 -15.537839 1 O s 130 13.282644 5 C s
449 11.981525 16 O s 420 -10.023585 15 O s
74 9.741712 3 C py 392 9.171485 14 N px
188 -7.981523 7 O s 75 7.774467 3 C pz
Vector 151 Occ=0.000000D+00 E= 4.741575D-01
MO Center= -2.6D-01, 9.8D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 20.485267 13 C s 188 19.636696 7 O s
162 -13.092044 6 N pz 217 -12.762660 8 O s
159 -12.093024 6 N s 304 -9.758003 11 C s
132 9.076469 5 C py 391 7.998463 14 N s
449 -6.793265 16 O s 160 6.629176 6 N px
Vector 152 Occ=0.000000D+00 E= 4.881217D-01
MO Center= -1.1D-01, -2.7D-01, -7.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 25.651613 14 N s 304 -19.123349 11 C s
159 -17.436783 6 N s 132 16.957246 5 C py
362 16.313475 13 C s 307 -14.894689 11 C pz
420 -13.701442 15 O s 249 11.147621 9 C pz
130 10.538364 5 C s 248 -9.535811 9 C py
Vector 153 Occ=0.000000D+00 E= 5.055381D-01
MO Center= -2.7D-01, -9.0D-01, 4.3D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -10.295786 13 C s 329 10.036903 12 C s
335 -7.459438 12 C py 159 7.245569 6 N s
358 -7.037776 13 C s 304 -6.629989 11 C s
130 6.344977 5 C s 132 -6.238732 5 C py
217 -6.230454 8 O s 133 6.079779 5 C pz
Vector 154 Occ=0.000000D+00 E= 5.109581D-01
MO Center= -4.4D-01, -1.2D-01, -5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 14.594895 11 C s 130 -13.046063 5 C s
43 8.106662 2 N s 126 7.493383 5 C s
68 -6.362450 3 C s 362 -6.273149 13 C s
449 5.903161 16 O s 14 -5.822438 1 O s
133 -5.246601 5 C pz 392 4.719135 14 N px
Vector 155 Occ=0.000000D+00 E= 5.139422D-01
MO Center= -1.8D-01, -1.1D+00, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.123975 2 N s 68 -10.261492 3 C s
14 -7.184375 1 O s 300 6.919498 11 C s
74 6.603611 3 C py 420 6.358613 15 O s
329 -5.572728 12 C s 362 -5.527200 13 C s
73 5.452983 3 C px 97 5.001780 4 C s
Vector 156 Occ=0.000000D+00 E= 5.193590D-01
MO Center= -4.8D-01, -1.2D+00, -2.3D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 27.597026 13 C s 334 12.318710 12 C px
336 -12.008779 12 C pz 307 11.236494 11 C pz
300 10.840536 11 C s 333 -9.529309 12 C s
358 8.961066 13 C s 391 -8.974339 14 N s
449 8.473877 16 O s 304 -8.417924 11 C s
Vector 157 Occ=0.000000D+00 E= 5.251932D-01
MO Center= -3.7D-01, -1.0D+00, 2.1D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 16.928874 13 C s 391 -13.785637 14 N s
307 11.787836 11 C pz 130 -10.823808 5 C s
304 8.853078 11 C s 358 7.981615 13 C s
336 -7.474040 12 C pz 249 -7.417532 9 C pz
334 7.240791 12 C px 333 -3.999999 12 C s
Vector 158 Occ=0.000000D+00 E= 5.365465D-01
MO Center= -2.9D-01, -1.4D+00, 3.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 18.912351 5 C s 304 -17.418533 11 C s
306 -9.477063 11 C py 362 -7.371269 13 C s
133 6.459686 5 C pz 43 6.166836 2 N s
14 -5.058466 1 O s 131 4.877851 5 C px
336 4.820531 12 C pz 249 4.784546 9 C pz
Vector 159 Occ=0.000000D+00 E= 5.515838D-01
MO Center= -5.4D-01, -1.9D+00, 5.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 14.255372 14 N s 362 8.619270 13 C s
300 -8.089011 11 C s 68 -7.023996 3 C s
43 6.890009 2 N s 74 6.712942 3 C py
132 6.487985 5 C py 14 -5.870566 1 O s
126 5.570151 5 C s 394 -5.134621 14 N pz
Vector 160 Occ=0.000000D+00 E= 5.609046D-01
MO Center= -3.6D-01, -8.6D-01, 2.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 21.534854 11 C s 362 -16.418006 13 C s
130 -14.014256 5 C s 300 -11.876225 11 C s
43 -9.625343 2 N s 334 -8.189606 12 C px
329 7.407947 12 C s 133 -7.240554 5 C pz
333 7.223395 12 C s 74 -5.952256 3 C py
Vector 161 Occ=0.000000D+00 E= 5.663267D-01
MO Center= -5.1D-01, -3.5D-01, -4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.211224 12 C s 126 -7.165865 5 C s
334 6.026392 12 C px 242 5.678170 9 C s
358 -5.252381 13 C s 362 4.183885 13 C s
336 -4.150255 12 C pz 477 -4.004189 18 H s
162 -3.786919 6 N pz 188 3.710665 7 O s
Vector 162 Occ=0.000000D+00 E= 5.715466D-01
MO Center= -3.9D-01, -8.3D-01, 4.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 19.677112 11 C s 362 -15.827844 13 C s
130 -13.161540 5 C s 391 -9.404263 14 N s
333 6.891937 12 C s 126 -6.768039 5 C s
334 -6.613885 12 C px 358 -5.563985 13 C s
68 -5.349996 3 C s 133 -5.213202 5 C pz
Vector 163 Occ=0.000000D+00 E= 5.868916D-01
MO Center= -4.2D-01, -1.2D+00, -3.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.075538 12 C s 304 -9.572198 11 C s
43 8.858784 2 N s 159 -7.555708 6 N s
130 6.990223 5 C s 334 6.675251 12 C px
300 -6.291713 11 C s 14 -5.916024 1 O s
391 5.775484 14 N s 132 5.574183 5 C py
Vector 164 Occ=0.000000D+00 E= 5.916008D-01
MO Center= -2.4D-01, -4.5D-02, 2.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 28.311112 5 C s 304 -23.309791 11 C s
391 -11.524920 14 N s 306 -10.665228 11 C py
362 -10.070359 13 C s 248 -8.787556 9 C py
133 7.676902 5 C pz 249 7.703125 9 C pz
131 6.683198 5 C px 74 -5.883547 3 C py
Vector 165 Occ=0.000000D+00 E= 6.045623D-01
MO Center= 2.1D-02, 1.3D-01, 1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -11.446651 9 C s 126 11.249672 5 C s
130 -9.421845 5 C s 304 8.517399 11 C s
391 7.911407 14 N s 306 6.413785 11 C py
159 -5.869213 6 N s 307 -5.491462 11 C pz
305 -5.267840 11 C px 68 5.038202 3 C s
Vector 166 Occ=0.000000D+00 E= 6.155102D-01
MO Center= -1.1D-01, -5.3D-01, -3.0D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -11.182644 14 N s 159 10.444885 6 N s
130 -8.847834 5 C s 304 8.322507 11 C s
300 7.916405 11 C s 132 -7.352087 5 C py
68 7.169744 3 C s 43 -6.952790 2 N s
329 -5.719409 12 C s 248 5.668372 9 C py
Vector 167 Occ=0.000000D+00 E= 6.272168D-01
MO Center= -2.3D-01, -2.0D-01, -3.3D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 16.622588 11 C s 130 -13.059234 5 C s
242 12.099327 9 C s 68 11.734154 3 C s
358 -8.557883 13 C s 97 -8.410665 4 C s
249 -6.962157 9 C pz 300 -6.913742 11 C s
335 -6.174430 12 C py 307 5.144219 11 C pz
Vector 168 Occ=0.000000D+00 E= 6.287366D-01
MO Center= -3.9D-01, 3.1D-03, -7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 20.822076 11 C s 391 -19.240611 14 N s
130 -15.719774 5 C s 159 -11.297620 6 N s
126 10.313024 5 C s 329 8.928262 12 C s
104 7.970653 4 C pz 420 7.467426 15 O s
133 -6.862436 5 C pz 242 -6.556371 9 C s
Vector 169 Occ=0.000000D+00 E= 6.340355D-01
MO Center= 1.6D-01, 5.5D-02, 6.9D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 14.921289 13 C s 391 -11.953926 14 N s
307 8.633552 11 C pz 43 8.163276 2 N s
304 -6.790432 11 C s 74 6.197903 3 C py
333 -6.071894 12 C s 329 -5.744276 12 C s
334 5.653390 12 C px 335 5.182196 12 C py
Vector 170 Occ=0.000000D+00 E= 6.412865D-01
MO Center= -2.6D-01, 4.1D-01, -5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 14.613737 11 C s 130 12.204462 5 C s
304 -9.743899 11 C s 132 -8.457909 5 C py
133 8.343748 5 C pz 155 7.245535 6 N s
242 -6.791929 9 C s 104 -6.742108 4 C pz
74 -6.635088 3 C py 306 -5.962302 11 C py
Vector 171 Occ=0.000000D+00 E= 6.465232D-01
MO Center= -5.3D-04, -3.0D-01, 1.1D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 13.846279 13 C s 391 10.453607 14 N s
329 -7.167886 12 C s 242 -6.896885 9 C s
387 -6.806824 14 N s 307 -6.099221 11 C pz
132 5.676849 5 C py 420 -5.367414 15 O s
130 -5.015225 5 C s 68 4.894944 3 C s
Vector 172 Occ=0.000000D+00 E= 6.562102D-01
MO Center= 4.6D-02, -1.7D-01, -7.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 13.517134 13 C s 329 -10.758988 12 C s
130 -9.719681 5 C s 159 -8.339089 6 N s
391 7.919880 14 N s 249 -7.169034 9 C pz
477 7.014806 18 H s 333 -6.634678 12 C s
248 6.417481 9 C py 304 6.231961 11 C s
Vector 173 Occ=0.000000D+00 E= 6.630481D-01
MO Center= 1.7D-01, -2.7D-01, 7.1D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.587285 5 C s 304 -18.274311 11 C s
306 -7.191797 11 C py 74 -6.871981 3 C py
249 6.810900 9 C pz 334 -6.307260 12 C px
336 6.220668 12 C pz 242 -6.075148 9 C s
133 5.423742 5 C pz 307 -5.296710 11 C pz
Vector 174 Occ=0.000000D+00 E= 6.699472D-01
MO Center= -3.7D-01, -1.1D+00, 8.8D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 33.018914 13 C s 358 13.886337 13 C s
333 -9.405384 12 C s 391 -9.220941 14 N s
306 7.801251 11 C py 392 6.896820 14 N px
335 6.684618 12 C py 364 6.623633 13 C py
487 -6.528752 19 H s 449 6.167102 16 O s
Vector 175 Occ=0.000000D+00 E= 6.730912D-01
MO Center= -8.5D-02, -9.3D-01, -1.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 30.238233 13 C s 333 -13.445635 12 C s
304 -12.972892 11 C s 335 11.389125 12 C py
391 10.869227 14 N s 246 -6.894651 9 C s
307 6.521141 11 C pz 300 -5.994649 11 C s
43 5.764565 2 N s 358 5.785014 13 C s
Vector 176 Occ=0.000000D+00 E= 6.828079D-01
MO Center= -4.1D-01, -2.1D-01, -5.2D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.960570 5 C s 304 -15.615086 11 C s
248 -9.669555 9 C py 249 8.155835 9 C pz
132 8.008161 5 C py 391 7.434374 14 N s
329 6.950482 12 C s 104 -6.665045 4 C pz
68 -6.398159 3 C s 126 5.870505 5 C s
Vector 177 Occ=0.000000D+00 E= 7.025333D-01
MO Center= -3.5D-01, -9.3D-01, 3.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 17.525320 5 C s 304 -16.020649 11 C s
307 12.458125 11 C pz 362 10.851509 13 C s
391 10.347072 14 N s 306 -10.140077 11 C py
335 8.718233 12 C py 74 -7.762484 3 C py
387 -7.494270 14 N s 132 -7.255470 5 C py
Vector 178 Occ=0.000000D+00 E= 7.113121D-01
MO Center= -6.7D-01, -1.8D-01, -4.5D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 16.550432 5 C s 362 -11.639008 13 C s
306 -10.686014 11 C py 97 8.911951 4 C s
334 -8.514694 12 C px 74 -8.358999 3 C py
304 -8.255581 11 C s 333 8.064492 12 C s
43 -7.855764 2 N s 68 -6.977040 3 C s
Vector 179 Occ=0.000000D+00 E= 7.281279D-01
MO Center= -5.1D-01, -1.8D-01, -6.3D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 9.878110 5 C s 126 9.291905 5 C s
304 -7.982405 11 C s 358 6.750903 13 C s
155 5.438015 6 N s 100 -5.252776 4 C pz
97 -5.175349 4 C s 300 -4.938679 11 C s
104 -4.739908 4 C pz 128 -4.659497 5 C py
Vector 180 Occ=0.000000D+00 E= 7.391100D-01
MO Center= 8.2D-02, -3.1D-01, 6.7D-03, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.921005 4 C s 68 -6.772528 3 C s
130 -6.682406 5 C s 126 -6.417209 5 C s
242 6.082683 9 C s 306 5.946135 11 C py
132 5.192593 5 C py 70 -4.758895 3 C py
329 4.756961 12 C s 304 4.536059 11 C s
Vector 181 Occ=0.000000D+00 E= 7.467446D-01
MO Center= -5.7D-02, -4.0D-01, -8.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -7.538857 11 C pz 159 -7.375725 6 N s
132 6.951748 5 C py 126 -5.572367 5 C s
71 -5.499004 3 C pz 249 5.181503 9 C pz
300 5.172254 11 C s 332 -5.126836 12 C pz
329 4.931114 12 C s 387 4.945058 14 N s
Vector 182 Occ=0.000000D+00 E= 7.581108D-01
MO Center= -1.4D-01, -5.0D-01, -1.6D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 14.482670 4 C s 68 -12.807279 3 C s
126 -9.537574 5 C s 70 -7.422540 3 C py
242 6.482385 9 C s 300 -6.343863 11 C s
99 -4.620133 4 C py 331 4.571728 12 C py
155 3.877487 6 N s 243 -3.222268 9 C px
Vector 183 Occ=0.000000D+00 E= 7.646997D-01
MO Center= -1.2D-01, 1.7D-01, -2.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.015014 5 C s 304 -16.969827 11 C s
43 -9.102034 2 N s 302 -7.009460 11 C py
249 6.928137 9 C pz 306 -6.953263 11 C py
74 -6.804219 3 C py 244 -6.131889 9 C py
248 -5.156254 9 C py 217 -4.221592 8 O s
Vector 184 Occ=0.000000D+00 E= 7.761841D-01
MO Center= -5.2D-01, -1.9D-01, -1.2D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.767868 2 N s 97 8.966509 4 C s
333 -8.344825 12 C s 242 7.821714 9 C s
300 -7.385596 11 C s 362 7.000298 13 C s
68 -6.917272 3 C s 391 6.342414 14 N s
39 -6.262228 2 N s 126 -6.032315 5 C s
Vector 185 Occ=0.000000D+00 E= 7.847762D-01
MO Center= 1.2D-01, -3.3D-01, 8.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.144325 5 C s 304 -7.409721 11 C s
300 -6.464304 11 C s 302 -6.188780 11 C py
329 -6.212967 12 C s 248 -6.078373 9 C py
245 5.927089 9 C pz 242 5.794525 9 C s
249 5.312296 9 C pz 129 4.555311 5 C pz
Vector 186 Occ=0.000000D+00 E= 7.942149D-01
MO Center= 1.2D-01, 8.6D-02, 4.6D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 21.266930 14 N s 130 -15.020259 5 C s
362 9.226899 13 C s 420 -9.019723 15 O s
159 8.520568 6 N s 306 8.463566 11 C py
307 -7.992991 11 C pz 43 7.257870 2 N s
74 6.569105 3 C py 155 -6.526609 6 N s
Vector 187 Occ=0.000000D+00 E= 8.083159D-01
MO Center= -2.1D-01, -8.0D-01, -3.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 16.637091 14 N s 329 -10.413719 12 C s
97 -8.397887 4 C s 307 -6.480991 11 C pz
420 -6.059911 15 O s 159 -5.701341 6 N s
43 5.353758 2 N s 132 5.217484 5 C py
74 5.004993 3 C py 128 -4.961176 5 C py
Vector 188 Occ=0.000000D+00 E= 8.171532D-01
MO Center= -5.2D-01, -8.9D-01, -3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 13.339205 13 C s 97 -8.462007 4 C s
391 8.390108 14 N s 329 -7.491482 12 C s
362 6.207801 13 C s 128 -5.579818 5 C py
73 -5.525794 3 C px 334 5.219871 12 C px
126 4.770816 5 C s 305 -4.550366 11 C px
Vector 189 Occ=0.000000D+00 E= 8.375822D-01
MO Center= -3.1D-01, 1.7D+00, -6.3D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 -9.002299 11 C pz 97 8.627237 4 C s
391 7.675237 14 N s 242 -7.183738 9 C s
329 6.890561 12 C s 249 5.054482 9 C pz
303 4.910811 11 C pz 129 4.559736 5 C pz
336 4.508685 12 C pz 103 4.363742 4 C py
Vector 190 Occ=0.000000D+00 E= 8.380766D-01
MO Center= -3.5D-01, -4.6D-01, -4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -10.608299 11 C s 97 9.783691 4 C s
130 9.719565 5 C s 307 -6.797983 11 C pz
39 -5.718992 2 N s 70 -5.668028 3 C py
249 5.691954 9 C pz 391 5.653834 14 N s
305 -4.852828 11 C px 242 -4.780077 9 C s
Vector 191 Occ=0.000000D+00 E= 8.463293D-01
MO Center= -6.3D-02, 3.7D-01, 7.7D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 12.887599 14 N s 159 -7.188957 6 N s
304 -6.948265 11 C s 97 -6.732017 4 C s
130 6.593866 5 C s 387 -6.208863 14 N s
128 -5.876248 5 C py 126 5.799597 5 C s
449 -5.422941 16 O s 188 4.739574 7 O s
Vector 192 Occ=0.000000D+00 E= 8.472227D-01
MO Center= -7.3D-01, -1.1D+00, -1.7D+00, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.979954 2 N s 74 5.555021 3 C py
132 5.377462 5 C py 103 -5.038268 4 C py
128 -4.300150 5 C py 73 4.047134 3 C px
362 -3.982538 13 C s 45 -3.498868 2 N py
162 -3.482567 6 N pz 188 3.487507 7 O s
Vector 193 Occ=0.000000D+00 E= 8.563936D-01
MO Center= 3.1D-02, -2.9D-01, 2.4D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 12.088247 14 N s 307 -6.344626 11 C pz
329 6.354212 12 C s 242 5.759041 9 C s
420 -5.435163 15 O s 362 5.123684 13 C s
358 -4.063063 13 C s 132 3.723181 5 C py
129 -3.670808 5 C pz 159 -3.386900 6 N s
Vector 194 Occ=0.000000D+00 E= 8.697144D-01
MO Center= -1.2D-01, -6.0D-01, 2.5D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.371808 9 C s 126 -5.856933 5 C s
300 -5.163309 11 C s 244 -4.508438 9 C py
155 -4.345416 6 N s 128 4.302069 5 C py
336 3.927777 12 C pz 132 3.514053 5 C py
358 3.098202 13 C s 103 -2.589730 4 C py
Vector 195 Occ=0.000000D+00 E= 8.844111D-01
MO Center= -2.8D-01, -6.0D-01, -8.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 10.135936 11 C s 329 -8.693071 12 C s
307 -6.584484 11 C pz 39 -5.562763 2 N s
362 -4.788851 13 C s 391 4.214827 14 N s
70 -3.664130 3 C py 336 3.644695 12 C pz
303 -3.597236 11 C pz 249 3.556060 9 C pz
Vector 196 Occ=0.000000D+00 E= 8.939768D-01
MO Center= -7.4D-01, 6.3D-02, -1.0D+00, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.057256 6 N s 97 -5.379802 4 C s
39 5.300007 2 N s 70 5.075666 3 C py
307 4.965558 11 C pz 74 4.781409 3 C py
103 -4.694743 4 C py 304 4.678565 11 C s
130 -4.579818 5 C s 336 -4.149850 12 C pz
Vector 197 Occ=0.000000D+00 E= 9.025304D-01
MO Center= -6.8D-01, -1.8D-02, -8.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.786768 12 C s 159 -5.881730 6 N s
130 4.053083 5 C s 304 -3.645680 11 C s
155 3.534890 6 N s 188 3.476937 7 O s
300 -3.461648 11 C s 126 3.008409 5 C s
68 -2.843517 3 C s 157 -2.822210 6 N py
Vector 198 Occ=0.000000D+00 E= 9.366125D-01
MO Center= 4.9D-03, -5.4D-01, 5.5D-02, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 9.107109 3 C pz 99 -7.376864 4 C py
329 -7.109602 12 C s 332 7.055922 12 C pz
129 -5.901648 5 C pz 245 -5.788369 9 C pz
127 -5.473028 5 C px 358 -5.406344 13 C s
69 5.218007 3 C px 302 5.089350 11 C py
Vector 199 Occ=0.000000D+00 E= 9.434276D-01
MO Center= -1.4D-01, -9.4D-01, -2.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.106657 2 N s 130 10.717992 5 C s
304 -9.886885 11 C s 70 9.515874 3 C py
129 6.962947 5 C pz 307 6.794209 11 C pz
244 -6.595446 9 C py 302 -6.556493 11 C py
68 -6.236994 3 C s 99 5.997880 4 C py
Vector 200 Occ=0.000000D+00 E= 9.509036D-01
MO Center= -3.4D-02, -7.6D-01, -3.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 5.225142 5 C s 130 4.281204 5 C s
242 -4.285087 9 C s 391 3.802931 14 N s
362 -3.769388 13 C s 97 3.749492 4 C s
449 -3.590700 16 O s 245 3.460050 9 C pz
129 3.330178 5 C pz 43 3.244312 2 N s
Vector 201 Occ=0.000000D+00 E= 9.605723D-01
MO Center= -3.6D-01, -6.0D-01, -5.6D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 25.721209 12 C s 97 -9.373498 4 C s
126 7.905204 5 C s 358 -6.644834 13 C s
325 -5.502834 12 C s 387 -5.249289 14 N s
303 4.895249 11 C pz 71 -4.515771 3 C pz
128 -4.286046 5 C py 300 -4.159980 11 C s
Vector 202 Occ=0.000000D+00 E= 9.737314D-01
MO Center= -1.4D-01, -6.5D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -15.309053 11 C s 130 14.358698 5 C s
329 12.812979 12 C s 300 -7.953210 11 C s
391 6.497817 14 N s 248 -5.623809 9 C py
249 5.157463 9 C pz 362 -4.988278 13 C s
307 -4.515784 11 C pz 68 4.212485 3 C s
Vector 203 Occ=0.000000D+00 E= 9.854332D-01
MO Center= -2.1D-01, -4.0D-01, 2.4D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.400798 5 C s 329 -7.619118 12 C s
242 -7.313079 9 C s 68 6.609268 3 C s
97 -4.913147 4 C s 39 -3.729980 2 N s
332 3.431585 12 C pz 300 3.323305 11 C s
217 -3.132864 8 O s 100 -2.832463 4 C pz
Vector 204 Occ=0.000000D+00 E= 1.010216D+00
MO Center= -9.8D-02, -1.3D+00, 8.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -8.833061 11 C s 130 8.328139 5 C s
97 5.392544 4 C s 362 -4.140417 13 C s
70 -3.940011 3 C py 39 -3.861417 2 N s
445 -3.828272 16 O s 329 3.673629 12 C s
331 3.678622 12 C py 391 3.471991 14 N s
Vector 205 Occ=0.000000D+00 E= 1.019489D+00
MO Center= 1.3D-01, -2.8D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.673104 9 C s 71 4.655473 3 C pz
39 4.445096 2 N s 300 -3.431199 11 C s
243 -3.372942 9 C px 128 3.310028 5 C py
68 3.266797 3 C s 245 -3.227323 9 C pz
362 -3.240335 13 C s 130 3.139120 5 C s
Vector 206 Occ=0.000000D+00 E= 1.022798D+00
MO Center= 2.5D-01, 4.9D-01, 6.5D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 11.404814 11 C s 97 -9.092701 4 C s
126 6.865856 5 C s 304 -6.430437 11 C s
242 -6.397263 9 C s 329 -6.301210 12 C s
130 5.978188 5 C s 391 5.971457 14 N s
68 5.102410 3 C s 420 -4.057913 15 O s
Vector 207 Occ=0.000000D+00 E= 1.034854D+00
MO Center= 1.1D-01, 4.5D-02, -4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.983174 3 C s 97 -6.527020 4 C s
358 -4.783929 13 C s 128 -4.082769 5 C py
126 3.968024 5 C s 305 3.841565 11 C px
392 -3.602623 14 N px 449 -3.619437 16 O s
100 -3.454948 4 C pz 98 -3.313121 4 C px
Vector 208 Occ=0.000000D+00 E= 1.043475D+00
MO Center= -8.2D-02, 7.7D-01, 4.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -9.936412 11 C s 130 9.833141 5 C s
188 -4.903995 7 O s 242 4.916176 9 C s
128 4.422147 5 C py 97 4.186383 4 C s
248 -3.595590 9 C py 126 -3.494217 5 C s
217 -3.465632 8 O s 249 3.248525 9 C pz
Vector 209 Occ=0.000000D+00 E= 1.048429D+00
MO Center= 1.8D-01, 4.6D-01, 2.2D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 12.581621 4 C s 242 11.491966 9 C s
126 -9.516898 5 C s 244 -9.079743 9 C py
362 8.335059 13 C s 128 8.037023 5 C py
304 -6.902722 11 C s 155 -6.285004 6 N s
271 6.216961 10 O s 243 -5.725301 9 C px
Vector 210 Occ=0.000000D+00 E= 1.056607D+00
MO Center= -2.0D-01, 3.2D-01, -5.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.426346 11 C s 97 6.971884 4 C s
14 -6.380422 1 O s 132 6.029392 5 C py
130 -5.955724 5 C s 68 -5.058253 3 C s
362 -4.907790 13 C s 99 -4.694869 4 C py
242 4.677196 9 C s 70 -4.180130 3 C py
Vector 211 Occ=0.000000D+00 E= 1.065934D+00
MO Center= 3.0D-01, -3.7D-01, 5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 5.341466 13 C s 68 4.224182 3 C s
306 4.004453 11 C py 130 -3.874506 5 C s
300 -3.710028 11 C s 330 3.202084 12 C px
39 -3.057868 2 N s 307 -3.053425 11 C pz
305 -3.034218 11 C px 329 -2.615152 12 C s
Vector 212 Occ=0.000000D+00 E= 1.069619D+00
MO Center= -6.5D-02, 6.2D-01, -1.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 12.260040 13 C s 300 6.533323 11 C s
358 5.329405 13 C s 99 -5.078920 4 C py
333 -4.663537 12 C s 302 4.402034 11 C py
334 4.250871 12 C px 245 -4.052983 9 C pz
74 3.859734 3 C py 391 3.781770 14 N s
Vector 213 Occ=0.000000D+00 E= 1.079912D+00
MO Center= -2.7D-01, -5.4D-01, -1.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -4.888167 11 C s 68 4.855645 3 C s
14 4.762393 1 O s 307 -4.019727 11 C pz
97 -3.780911 4 C s 39 -3.708475 2 N s
242 3.287366 9 C s 249 3.229602 9 C pz
330 2.923703 12 C px 159 -2.893873 6 N s
Vector 214 Occ=0.000000D+00 E= 1.087127D+00
MO Center= -5.6D-02, 4.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 21.309350 5 C s 304 -19.588322 11 C s
126 13.544311 5 C s 307 -11.025856 11 C pz
249 10.265997 9 C pz 242 -9.349619 9 C s
248 -9.241938 9 C py 391 7.443583 14 N s
132 7.321888 5 C py 305 -6.793706 11 C px
Vector 215 Occ=0.000000D+00 E= 1.087802D+00
MO Center= 1.3D-01, 8.0D-01, 1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -13.833048 11 C s 130 13.719404 5 C s
132 10.431776 5 C py 97 9.753496 4 C s
300 -9.278976 11 C s 329 8.871786 12 C s
126 -8.744838 5 C s 248 -8.680127 9 C py
242 8.291130 9 C s 244 -7.986193 9 C py
Vector 216 Occ=0.000000D+00 E= 1.100311D+00
MO Center= 8.3D-02, 5.5D-01, 4.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.067409 12 C s 130 7.808092 5 C s
358 -6.213971 13 C s 362 -6.169433 13 C s
300 -5.442731 11 C s 304 -4.630227 11 C s
159 -4.217852 6 N s 334 -3.971097 12 C px
43 -3.825233 2 N s 335 -3.601055 12 C py
Vector 217 Occ=0.000000D+00 E= 1.101538D+00
MO Center= 5.0D-01, -1.9D-01, 4.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 7.964601 11 C pz 304 6.560941 11 C s
420 -4.844337 15 O s 130 -4.633814 5 C s
449 -4.624205 16 O s 335 3.953124 12 C py
362 3.843896 13 C s 358 3.612121 13 C s
242 3.572762 9 C s 249 -3.415388 9 C pz
Vector 218 Occ=0.000000D+00 E= 1.108818D+00
MO Center= 2.5D-01, -1.4D-01, 7.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.996556 12 C s 300 -7.208309 11 C s
362 5.197592 13 C s 159 4.834421 6 N s
71 -4.736035 3 C pz 304 -4.658835 11 C s
242 4.577520 9 C s 358 -3.977985 13 C s
39 -3.715750 2 N s 420 3.463163 15 O s
Vector 219 Occ=0.000000D+00 E= 1.116910D+00
MO Center= -1.1D-03, -3.6D-01, 1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 8.068384 14 N s 449 -7.235829 16 O s
126 7.138831 5 C s 97 -6.686190 4 C s
39 5.634732 2 N s 358 -4.724084 13 C s
362 -4.498233 13 C s 70 4.461038 3 C py
275 -3.943402 10 O s 245 3.918340 9 C pz
Vector 220 Occ=0.000000D+00 E= 1.123843D+00
MO Center= -2.7D-02, 4.6D-01, -1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.948200 12 C s 300 -9.263981 11 C s
126 -8.594710 5 C s 304 -8.582153 11 C s
130 8.369373 5 C s 188 -6.309292 7 O s
39 -6.166640 2 N s 391 6.151434 14 N s
449 -5.763149 16 O s 97 5.573350 4 C s
Vector 221 Occ=0.000000D+00 E= 1.127021D+00
MO Center= -1.7D-03, 3.3D-02, 3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.878583 12 C s 242 13.398962 9 C s
126 -13.052464 5 C s 68 -12.606899 3 C s
97 10.285118 4 C s 391 -7.333169 14 N s
300 -7.105058 11 C s 159 -6.749315 6 N s
331 6.235279 12 C py 128 5.422059 5 C py
Vector 222 Occ=0.000000D+00 E= 1.131386D+00
MO Center= -8.7D-02, -3.0D-01, -1.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -11.246592 12 C s 68 10.431914 3 C s
362 10.471051 13 C s 126 8.039668 5 C s
242 -6.923804 9 C s 391 6.699536 14 N s
304 -6.510611 11 C s 420 -5.764102 15 O s
245 5.185905 9 C pz 334 4.364958 12 C px
Vector 223 Occ=0.000000D+00 E= 1.138899D+00
MO Center= -2.3D-02, 1.5D-01, -5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
132 9.026345 5 C py 74 7.360239 3 C py
126 6.864796 5 C s 159 -6.817875 6 N s
43 6.668023 2 N s 420 6.624164 15 O s
391 -6.159488 14 N s 362 4.955834 13 C s
103 -4.750744 4 C py 184 -4.029826 7 O s
Vector 224 Occ=0.000000D+00 E= 1.147066D+00
MO Center= -1.1D-01, 1.0D-01, -4.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.195562 11 C s 130 -10.013858 5 C s
420 7.041188 15 O s 449 -5.742749 16 O s
362 -5.502566 13 C s 126 -5.459643 5 C s
133 -5.268891 5 C pz 392 -4.222790 14 N px
217 3.890283 8 O s 335 -3.104502 12 C py
Vector 225 Occ=0.000000D+00 E= 1.157105D+00
MO Center= 7.2D-02, 1.1D+00, 1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -9.285257 12 C s 300 8.906762 11 C s
304 8.389040 11 C s 97 -7.122365 4 C s
217 7.138310 8 O s 126 6.634500 5 C s
130 -6.409879 5 C s 362 6.036700 13 C s
336 -5.194238 12 C pz 242 -4.815362 9 C s
Vector 226 Occ=0.000000D+00 E= 1.161023D+00
MO Center= -3.6D-01, 6.2D-01, -3.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 -14.977860 6 N s 130 14.760719 5 C s
304 -11.092230 11 C s 132 10.908765 5 C py
97 -8.693000 4 C s 307 -8.654918 11 C pz
249 8.058382 9 C pz 248 -7.907434 9 C py
68 7.011992 3 C s 126 5.417216 5 C s
Vector 227 Occ=0.000000D+00 E= 1.163459D+00
MO Center= 2.9D-01, 2.3D-01, 1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 18.889944 14 N s 449 -11.715816 16 O s
242 -8.797920 9 C s 362 7.501832 13 C s
68 5.281094 3 C s 43 4.838340 2 N s
188 4.758501 7 O s 307 -4.561038 11 C pz
392 -4.429401 14 N px 217 -4.106178 8 O s
Vector 228 Occ=0.000000D+00 E= 1.172565D+00
MO Center= 1.7D-02, -8.0D-01, -4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 7.596977 13 C s 68 5.399715 3 C s
329 -5.354705 12 C s 300 -5.040665 11 C s
159 4.884482 6 N s 362 4.676606 13 C s
304 -3.932636 11 C s 97 -3.870267 4 C s
242 -3.725355 9 C s 43 3.403918 2 N s
Vector 229 Occ=0.000000D+00 E= 1.177720D+00
MO Center= 5.8D-02, -1.4D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.799484 12 C s 304 -17.641547 11 C s
130 14.806419 5 C s 68 -11.253309 3 C s
391 10.957917 14 N s 126 -10.493265 5 C s
300 -9.958833 11 C s 362 -8.910526 13 C s
43 6.641004 2 N s 242 6.439052 9 C s
Vector 230 Occ=0.000000D+00 E= 1.183773D+00
MO Center= 4.9D-01, -3.9D-01, 5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 11.557420 15 O s 43 10.579426 2 N s
242 -9.764582 9 C s 126 8.646393 5 C s
391 -8.443402 14 N s 392 -8.462771 14 N px
14 -8.099768 1 O s 159 -7.406638 6 N s
130 7.070453 5 C s 449 -6.535479 16 O s
Vector 231 Occ=0.000000D+00 E= 1.196189D+00
MO Center= 5.6D-01, 2.5D-01, 1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 -16.567384 16 O s 391 16.042059 14 N s
130 -14.269612 5 C s 304 11.625710 11 C s
300 -10.947968 11 C s 242 9.530884 9 C s
307 -9.066348 11 C pz 68 -8.679759 3 C s
394 7.752373 14 N pz 97 6.700673 4 C s
Vector 232 Occ=0.000000D+00 E= 1.196931D+00
MO Center= -2.0D-01, -5.5D-01, -4.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.811633 12 C s 300 -10.736102 11 C s
188 9.696724 7 O s 130 -9.208880 5 C s
68 -8.659416 3 C s 304 8.069972 11 C s
159 -6.247059 6 N s 97 5.667748 4 C s
14 5.258298 1 O s 217 -5.059701 8 O s
Vector 233 Occ=0.000000D+00 E= 1.205239D+00
MO Center= 2.2D-01, -4.3D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 -10.752835 15 O s 391 10.510433 14 N s
217 8.148135 8 O s 307 -7.913630 11 C pz
43 7.192365 2 N s 97 -7.036846 4 C s
242 -6.762235 9 C s 162 6.519320 6 N pz
392 6.111315 14 N px 188 -5.673597 7 O s
Vector 234 Occ=0.000000D+00 E= 1.208284D+00
MO Center= 1.1D-02, 1.1D+00, -2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 19.441460 5 C s 304 -16.426255 11 C s
217 10.605552 8 O s 188 -8.822461 7 O s
68 -8.264481 3 C s 249 8.113018 9 C pz
248 -8.058410 9 C py 162 7.753675 6 N pz
329 7.435798 12 C s 132 5.782023 5 C py
Vector 235 Occ=0.000000D+00 E= 1.216357D+00
MO Center= 3.5D-02, 2.3D-01, -1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 17.441279 6 N s 304 -15.640383 11 C s
130 14.250449 5 C s 391 -12.907002 14 N s
420 12.921033 15 O s 188 -7.575078 7 O s
132 -7.503616 5 C py 300 6.539946 11 C s
306 -6.004785 11 C py 133 5.832553 5 C pz
Vector 236 Occ=0.000000D+00 E= 1.226143D+00
MO Center= -3.7D-01, 9.0D-01, -3.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 14.028988 7 O s 97 -11.814975 4 C s
217 -10.450959 8 O s 162 -9.613054 6 N pz
391 7.350572 14 N s 329 -7.201106 12 C s
184 -6.675503 7 O s 307 -5.817289 11 C pz
126 5.734694 5 C s 300 4.821894 11 C s
Vector 237 Occ=0.000000D+00 E= 1.229016D+00
MO Center= -5.2D-01, -9.4D-01, -5.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.997106 2 N s 97 -12.362839 4 C s
329 -12.344814 12 C s 391 -11.941869 14 N s
14 -11.776266 1 O s 304 -9.918233 11 C s
307 9.609822 11 C pz 159 9.049620 6 N s
300 8.816132 11 C s 188 -7.486954 7 O s
Vector 238 Occ=0.000000D+00 E= 1.241895D+00
MO Center= -2.9D-01, 2.6D-01, -4.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 11.918829 6 N s 329 10.045257 12 C s
132 -9.407258 5 C py 68 -8.784620 3 C s
304 8.305599 11 C s 130 -8.118135 5 C s
248 6.398910 9 C py 300 -6.352034 11 C s
307 6.345607 11 C pz 249 -5.899358 9 C pz
Vector 239 Occ=0.000000D+00 E= 1.252266D+00
MO Center= -1.3D-01, -6.4D-01, 1.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 18.912262 11 C s 329 -15.430995 12 C s
97 -14.360609 4 C s 68 13.507743 3 C s
159 12.988079 6 N s 242 -9.815146 9 C s
358 7.378793 13 C s 362 7.302922 13 C s
217 -7.238312 8 O s 132 -5.854924 5 C py
Vector 240 Occ=0.000000D+00 E= 1.262834D+00
MO Center= -5.0D-02, -4.7D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 13.488085 11 C s 130 -11.231277 5 C s
329 -10.381824 12 C s 97 -10.044370 4 C s
68 9.944928 3 C s 126 9.521014 5 C s
242 -8.580856 9 C s 71 7.728309 3 C pz
358 -6.634077 13 C s 332 5.473237 12 C pz
Vector 241 Occ=0.000000D+00 E= 1.268460D+00
MO Center= -6.5D-03, -1.7D-01, 1.8D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 11.305218 5 C s 362 10.909071 13 C s
97 -8.022141 4 C s 132 -5.403064 5 C py
159 5.390012 6 N s 242 -4.745986 9 C s
336 -4.469631 12 C pz 307 4.009175 11 C pz
334 3.995252 12 C px 100 -3.964299 4 C pz
Vector 242 Occ=0.000000D+00 E= 1.272777D+00
MO Center= 3.2D-01, -6.9D-01, 1.1D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 16.076163 14 N s 304 -7.423164 11 C s
420 -7.253147 15 O s 97 6.475204 4 C s
159 -6.267012 6 N s 302 -5.974393 11 C py
307 -5.898922 11 C pz 130 5.545734 5 C s
305 -4.955583 11 C px 126 -4.878845 5 C s
Vector 243 Occ=0.000000D+00 E= 1.284503D+00
MO Center= 4.6D-02, 2.3D-01, -1.6D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.623584 5 C s 304 -7.620652 11 C s
300 -7.326417 11 C s 68 7.122172 3 C s
39 -4.609322 2 N s 391 4.535814 14 N s
248 -4.387088 9 C py 213 4.293818 8 O s
97 -4.257803 4 C s 217 -4.198369 8 O s
Vector 244 Occ=0.000000D+00 E= 1.300415D+00
MO Center= -2.1D-02, -9.1D-01, 4.5D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 19.471722 11 C s 329 -18.571336 12 C s
97 -13.386559 4 C s 68 12.877032 3 C s
126 9.459805 5 C s 130 9.500443 5 C s
362 -8.320136 13 C s 242 -7.903956 9 C s
304 -7.454477 11 C s 331 -7.484331 12 C py
Vector 245 Occ=0.000000D+00 E= 1.306591D+00
MO Center= -4.2D-01, -7.8D-01, -4.1D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.983928 3 C s 43 -9.736427 2 N s
329 -9.710176 12 C s 14 8.572538 1 O s
97 -8.399900 4 C s 132 -7.983877 5 C py
74 -5.512823 3 C py 358 5.454680 13 C s
159 5.357544 6 N s 10 -4.929252 1 O s
Vector 246 Occ=0.000000D+00 E= 1.309402D+00
MO Center= -1.4D-01, -9.8D-01, 2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 12.756333 11 C s 391 -11.097326 14 N s
43 -9.828987 2 N s 362 -9.771410 13 C s
445 -7.029908 16 O s 74 -6.817594 3 C py
14 6.613553 1 O s 333 6.336668 12 C s
300 -5.890486 11 C s 70 5.735925 3 C py
Vector 247 Occ=0.000000D+00 E= 1.318279D+00
MO Center= -2.6D-01, -7.3D-01, -9.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 11.910611 13 C s 242 10.161110 9 C s
126 -9.799386 5 C s 307 6.312652 11 C pz
300 5.514036 11 C s 333 -5.471285 12 C s
336 -5.479683 12 C pz 334 4.817717 12 C px
358 4.538060 13 C s 249 -4.372667 9 C pz
Vector 248 Occ=0.000000D+00 E= 1.326669D+00
MO Center= -1.3D-01, -1.1D+00, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 17.012451 13 C s 300 14.505784 11 C s
329 -11.325519 12 C s 130 -11.157826 5 C s
126 9.882256 5 C s 358 9.825144 13 C s
242 -9.189202 9 C s 334 7.084825 12 C px
333 -6.813572 12 C s 449 6.680169 16 O s
Vector 249 Occ=0.000000D+00 E= 1.339529D+00
MO Center= -3.5D-01, -1.7D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.029752 2 N s 68 -8.995559 3 C s
300 -7.988515 11 C s 14 -6.781575 1 O s
213 -5.982269 8 O s 329 6.004920 12 C s
217 5.917226 8 O s 159 -5.298351 6 N s
97 5.064265 4 C s 70 -4.851714 3 C py
Vector 250 Occ=0.000000D+00 E= 1.348268D+00
MO Center= -2.0D-01, -4.7D-01, 1.9D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 18.639409 3 C s 97 -15.481412 4 C s
329 -6.718927 12 C s 71 4.717192 3 C pz
331 -4.705001 12 C py 126 4.615848 5 C s
100 -4.541324 4 C pz 362 4.539172 13 C s
244 4.508559 9 C py 336 -4.404356 12 C pz
Vector 251 Occ=0.000000D+00 E= 1.368387D+00
MO Center= -5.6D-01, -5.6D-01, 3.0D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.583754 3 C s 329 -8.122336 12 C s
70 8.037377 3 C py 300 7.846777 11 C s
331 -7.715542 12 C py 97 -6.246316 4 C s
99 4.949059 4 C py 362 -4.838976 13 C s
387 4.405586 14 N s 358 -4.258358 13 C s
Vector 252 Occ=0.000000D+00 E= 1.370321D+00
MO Center= -1.9D-01, -2.5D-02, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 19.977381 4 C s 242 -14.878966 9 C s
68 -14.690689 3 C s 329 14.444083 12 C s
126 -8.476231 5 C s 100 7.849220 4 C pz
128 7.628078 5 C py 302 6.355418 11 C py
362 -6.169384 13 C s 129 5.990092 5 C pz
Vector 253 Occ=0.000000D+00 E= 1.374063D+00
MO Center= -1.4D-02, 3.1D-01, -4.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 17.493354 5 C s 300 14.645164 11 C s
97 -11.819772 4 C s 242 -10.408104 9 C s
329 -9.833095 12 C s 128 -6.786149 5 C py
130 5.558653 5 C s 244 5.066055 9 C py
304 -4.711610 11 C s 100 -4.648673 4 C pz
Vector 254 Occ=0.000000D+00 E= 1.390287D+00
MO Center= -1.8D-01, -3.7D-01, 5.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 9.486353 9 C s 68 -7.443140 3 C s
329 7.371181 12 C s 391 -7.200977 14 N s
304 6.811877 11 C s 130 -6.665775 5 C s
159 -4.846869 6 N s 302 4.678912 11 C py
97 -4.464929 4 C s 303 4.340393 11 C pz
Vector 255 Occ=0.000000D+00 E= 1.401019D+00
MO Center= -3.1D-01, -9.1D-01, 3.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.956768 3 C s 126 6.830672 5 C s
242 -6.557130 9 C s 97 -5.970268 4 C s
300 5.057905 11 C s 391 4.336223 14 N s
184 3.522540 7 O s 130 3.378391 5 C s
244 3.382943 9 C py 302 3.292802 11 C py
Vector 256 Occ=0.000000D+00 E= 1.401943D+00
MO Center= -2.9D-02, -6.5D-01, 3.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.158981 5 C s 329 -13.546219 12 C s
362 12.628146 13 C s 68 9.125275 3 C s
358 9.063158 13 C s 97 -8.523020 4 C s
43 7.533836 2 N s 74 6.220809 3 C py
245 5.481263 9 C pz 70 4.653441 3 C py
Vector 257 Occ=0.000000D+00 E= 1.434119D+00
MO Center= -1.5D-01, 5.3D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.985717 12 C s 300 -10.852201 11 C s
97 -10.378057 4 C s 159 6.556597 6 N s
303 5.219604 11 C pz 128 -4.694279 5 C py
242 -4.374735 9 C s 71 -4.217818 3 C pz
331 4.058169 12 C py 184 3.655398 7 O s
Vector 258 Occ=0.000000D+00 E= 1.437707D+00
MO Center= -3.3D-01, -3.4D-01, 1.5D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 13.770405 3 C s 97 -11.466044 4 C s
362 -8.226811 13 C s 99 6.950877 4 C py
304 6.963545 11 C s 329 -5.576345 12 C s
126 5.261114 5 C s 244 -4.604568 9 C py
129 4.567859 5 C pz 70 4.495389 3 C py
Vector 259 Occ=0.000000D+00 E= 1.448536D+00
MO Center= -2.9D-01, -1.2D+00, 1.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.192160 4 C s 362 -6.326073 13 C s
300 5.643020 11 C s 130 5.525111 5 C s
334 -5.457687 12 C px 68 -5.376722 3 C s
358 -5.276354 13 C s 242 -4.224596 9 C s
329 -4.225763 12 C s 129 4.142835 5 C pz
Vector 260 Occ=0.000000D+00 E= 1.455859D+00
MO Center= 1.1D-01, -9.4D-01, 2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 8.043742 5 C s 97 -7.301555 4 C s
244 6.970113 9 C py 302 5.893809 11 C py
332 5.264707 12 C pz 300 4.557439 11 C s
68 4.476497 3 C s 242 -4.256710 9 C s
71 3.775087 3 C pz 128 -3.592788 5 C py
Vector 261 Occ=0.000000D+00 E= 1.469775D+00
MO Center= -4.8D-01, -9.8D-01, 1.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 22.291387 3 C s 329 -18.094763 12 C s
300 16.551113 11 C s 126 16.022981 5 C s
97 -13.490616 4 C s 242 -13.346975 9 C s
362 10.205737 13 C s 72 -6.488573 3 C s
74 5.416855 3 C py 130 -5.293185 5 C s
Vector 262 Occ=0.000000D+00 E= 1.480238D+00
MO Center= -1.4D-01, -6.5D-01, 2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 14.137203 5 C s 329 12.758432 12 C s
242 -12.112998 9 C s 97 -9.990319 4 C s
302 7.996749 11 C py 358 5.970196 13 C s
244 4.995508 9 C py 155 -3.213284 6 N s
159 -3.165478 6 N s 71 -3.074644 3 C pz
Vector 263 Occ=0.000000D+00 E= 1.494498D+00
MO Center= -1.3D-01, -5.0D-01, 1.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -17.135470 11 C s 97 16.296010 4 C s
130 13.548544 5 C s 329 -10.496369 12 C s
362 9.862058 13 C s 300 9.723124 11 C s
335 6.485816 12 C py 126 -5.486622 5 C s
358 5.493844 13 C s 248 -4.761473 9 C py
Vector 264 Occ=0.000000D+00 E= 1.500369D+00
MO Center= 2.0D-01, -7.3D-01, 2.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.462993 12 C s 242 -10.735128 9 C s
362 -10.112134 13 C s 391 -10.060455 14 N s
126 7.318034 5 C s 271 -6.332823 10 O s
68 -6.281725 3 C s 129 6.241101 5 C pz
245 6.154064 9 C pz 243 5.572585 9 C px
Vector 265 Occ=0.000000D+00 E= 1.516155D+00
MO Center= -1.1D-01, -4.7D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 21.043046 12 C s 242 12.074895 9 C s
300 -10.320857 11 C s 126 -7.365443 5 C s
68 -7.327820 3 C s 391 -5.248958 14 N s
325 -5.164967 12 C s 130 -4.407126 5 C s
343 -4.365104 12 C dxx 71 -4.044222 3 C pz
Vector 266 Occ=0.000000D+00 E= 1.529244D+00
MO Center= -1.7D-03, -6.0D-01, 4.3D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.245726 12 C s 130 -6.894791 5 C s
300 -5.330969 11 C s 331 5.265720 12 C py
242 5.186205 9 C s 304 4.986481 11 C s
126 -4.862393 5 C s 358 4.206828 13 C s
303 3.797336 11 C pz 391 -3.479613 14 N s
Vector 267 Occ=0.000000D+00 E= 1.537863D+00
MO Center= 4.7D-03, -9.5D-01, -1.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 9.953944 5 C s 242 -9.330138 9 C s
244 7.505451 9 C py 271 -6.952215 10 O s
97 -6.843716 4 C s 130 -6.846902 5 C s
300 6.817388 11 C s 362 6.145554 13 C s
155 5.865447 6 N s 128 -5.708280 5 C py
Vector 268 Occ=0.000000D+00 E= 1.552953D+00
MO Center= 1.2D-02, 1.5D-01, 2.9D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.780523 11 C s 329 -5.215860 12 C s
244 -4.576183 9 C py 130 4.366124 5 C s
271 4.147422 10 O s 302 -4.139139 11 C py
304 -4.043660 11 C s 331 -3.620867 12 C py
39 3.262807 2 N s 127 2.859667 5 C px
Vector 269 Occ=0.000000D+00 E= 1.558506D+00
MO Center= -4.1D-01, 3.9D-01, -7.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 11.172429 13 C s 329 -9.403379 12 C s
358 8.600430 13 C s 130 -6.177378 5 C s
155 -5.689187 6 N s 333 -4.725454 12 C s
126 -4.686517 5 C s 104 3.562987 4 C pz
128 3.459442 5 C py 467 3.282008 17 H s
Vector 270 Occ=0.000000D+00 E= 1.567388D+00
MO Center= 2.4D-01, 3.9D-02, 3.3D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.360329 12 C s 130 6.080944 5 C s
362 -6.038967 13 C s 155 5.903571 6 N s
332 4.643229 12 C pz 300 -4.353622 11 C s
306 -4.009093 11 C py 358 -3.670329 13 C s
304 -3.570754 11 C s 391 -3.342979 14 N s
Vector 271 Occ=0.000000D+00 E= 1.597105D+00
MO Center= -7.5D-02, 1.0D-01, -2.6D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 7.049455 4 C s 329 -6.229011 12 C s
71 4.660919 3 C pz 130 -4.643532 5 C s
99 -4.376326 4 C py 126 -4.064084 5 C s
245 -4.024451 9 C pz 391 3.954217 14 N s
304 3.823142 11 C s 70 -3.715715 3 C py
Vector 272 Occ=0.000000D+00 E= 1.603928D+00
MO Center= -3.2D-01, -8.6D-01, -3.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 30.166351 12 C s 300 -15.613570 11 C s
68 -14.575938 3 C s 331 9.413410 12 C py
303 8.967847 11 C pz 97 7.741011 4 C s
126 -7.296607 5 C s 304 -7.285146 11 C s
71 -6.971513 3 C pz 358 6.085768 13 C s
Vector 273 Occ=0.000000D+00 E= 1.621601D+00
MO Center= -1.9D-01, -4.2D-01, 1.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 12.662920 5 C s 304 -10.610944 11 C s
155 8.109750 6 N s 159 -8.033108 6 N s
387 -7.963026 14 N s 303 6.411997 11 C pz
391 5.787316 14 N s 329 5.511871 12 C s
306 -5.097158 11 C py 43 -4.854925 2 N s
Vector 274 Occ=0.000000D+00 E= 1.624106D+00
MO Center= -6.0D-01, -1.7D+00, 6.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 14.273813 13 C s 358 10.406929 13 C s
97 8.651190 4 C s 304 -8.583738 11 C s
130 5.771297 5 C s 68 -5.008316 3 C s
335 4.579958 12 C py 487 -4.326001 19 H s
497 -4.242972 20 H s 300 -4.129434 11 C s
Vector 275 Occ=0.000000D+00 E= 1.627947D+00
MO Center= -8.9D-02, 2.6D-01, -1.1D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 11.214566 4 C s 329 11.076147 12 C s
68 -9.801159 3 C s 128 9.389697 5 C py
242 9.020186 9 C s 244 -8.863885 9 C py
126 -8.660130 5 C s 387 -8.278847 14 N s
271 7.664579 10 O s 300 -7.631460 11 C s
Vector 276 Occ=0.000000D+00 E= 1.657202D+00
MO Center= -3.5D-01, 6.8D-02, -2.7D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.346697 12 C s 300 -5.289009 11 C s
126 4.922882 5 C s 155 4.651671 6 N s
302 -4.302604 11 C py 71 -3.921095 3 C pz
332 -3.765122 12 C pz 39 -3.552957 2 N s
43 -3.401481 2 N s 74 -3.296485 3 C py
Vector 277 Occ=0.000000D+00 E= 1.658296D+00
MO Center= -2.8D-01, -9.2D-03, -3.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 19.923210 12 C s 300 -11.409094 11 C s
242 10.212130 9 C s 271 6.992964 10 O s
244 -6.472408 9 C py 155 -5.792516 6 N s
128 5.701346 5 C py 243 -5.647596 9 C px
391 -5.665018 14 N s 245 -5.576349 9 C pz
Vector 278 Occ=0.000000D+00 E= 1.673208D+00
MO Center= -6.7D-02, -8.9D-01, -2.0D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 35.383835 12 C s 68 -11.542757 3 C s
126 -9.932123 5 C s 358 -9.974564 13 C s
325 -9.708357 12 C s 300 -9.256033 11 C s
97 7.294243 4 C s 71 -6.336221 3 C pz
343 -6.288961 12 C dxx 242 6.246323 9 C s
Vector 279 Occ=0.000000D+00 E= 1.675285D+00
MO Center= -1.1D-01, -9.7D-01, 3.2D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.515860 12 C s 68 -7.338340 3 C s
358 6.821940 13 C s 242 6.036922 9 C s
126 -5.144902 5 C s 303 4.554926 11 C pz
387 -4.457498 14 N s 71 -4.075932 3 C pz
300 -3.954012 11 C s 331 3.954100 12 C py
Vector 280 Occ=0.000000D+00 E= 1.696891D+00
MO Center= 2.1D-04, -3.5D-01, 1.6D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.198777 12 C s 300 -6.873152 11 C s
358 -4.869965 13 C s 325 -4.150372 12 C s
70 3.617122 3 C py 99 3.344190 4 C py
354 3.346029 13 C s 348 -2.872551 12 C dzz
319 2.857084 11 C dzz 387 -2.810266 14 N s
Vector 281 Occ=0.000000D+00 E= 1.719442D+00
MO Center= -2.6D-01, -6.7D-01, 2.8D-02, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.662255 12 C s 99 7.073396 4 C py
70 6.912189 3 C py 304 -5.838126 11 C s
130 5.334769 5 C s 71 -4.795650 3 C pz
129 3.877379 5 C pz 126 -3.480148 5 C s
387 -3.401577 14 N s 303 3.362173 11 C pz
Vector 282 Occ=0.000000D+00 E= 1.738009D+00
MO Center= -4.1D-02, 6.4D-01, -3.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 6.935710 13 C s 329 -6.020552 12 C s
303 5.977286 11 C pz 300 5.809669 11 C s
245 -5.514330 9 C pz 129 -3.988816 5 C pz
362 3.898156 13 C s 99 -3.758134 4 C py
127 -3.704640 5 C px 243 -3.499605 9 C px
Vector 283 Occ=0.000000D+00 E= 1.742727D+00
MO Center= 1.1D-01, -2.1D-02, 2.1D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -21.552692 12 C s 300 20.872614 11 C s
68 11.562051 3 C s 331 -9.443976 12 C py
391 -8.169620 14 N s 97 -8.017250 4 C s
126 7.695292 5 C s 242 -7.277330 9 C s
244 6.697125 9 C py 303 -6.509430 11 C pz
Vector 284 Occ=0.000000D+00 E= 1.752501D+00
MO Center= 1.1D-01, -4.0D-01, 2.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 9.478430 4 C s 329 8.443121 12 C s
387 6.521016 14 N s 68 -6.355264 3 C s
126 -6.056276 5 C s 302 5.022024 11 C py
71 -4.345994 3 C pz 155 -3.251301 6 N s
70 -3.217621 3 C py 100 2.887589 4 C pz
Vector 285 Occ=0.000000D+00 E= 1.767140D+00
MO Center= -8.9D-02, 9.4D-01, -1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.291350 11 C s 126 12.362341 5 C s
242 -12.034953 9 C s 68 8.811607 3 C s
97 -8.841718 4 C s 329 -6.832842 12 C s
387 5.848527 14 N s 303 -5.418448 11 C pz
244 4.718535 9 C py 245 4.580625 9 C pz
Vector 286 Occ=0.000000D+00 E= 1.785684D+00
MO Center= -2.5D-01, 1.6D-01, -6.1D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 24.913713 12 C s 300 -18.851585 11 C s
97 17.016678 4 C s 68 -15.300436 3 C s
126 -13.138373 5 C s 331 10.279767 12 C py
242 9.516447 9 C s 39 -9.304534 2 N s
244 -8.953302 9 C py 303 8.850688 11 C pz
Vector 287 Occ=0.000000D+00 E= 1.792486D+00
MO Center= -1.5D-01, 7.2D-01, -3.1D-01, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 13.860006 11 C s 126 10.798983 5 C s
242 -9.970450 9 C s 329 -9.832375 12 C s
128 -8.650296 5 C py 39 -7.812738 2 N s
244 7.638078 9 C py 97 -6.206962 4 C s
271 -5.634587 10 O s 303 -5.499135 11 C pz
Vector 288 Occ=0.000000D+00 E= 1.827656D+00
MO Center= 3.0D-01, -6.6D-01, 6.5D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 18.914980 12 C s 300 -14.420825 11 C s
387 -11.645835 14 N s 391 9.571765 14 N s
303 7.345887 11 C pz 331 6.175618 12 C py
68 -5.246266 3 C s 301 5.066367 11 C px
390 4.924233 14 N pz 416 4.944573 15 O s
Vector 289 Occ=0.000000D+00 E= 1.833947D+00
MO Center= 3.0D-01, 2.5D-01, 4.8D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 20.704704 12 C s 300 -10.816804 11 C s
130 -9.042293 5 C s 68 -8.855320 3 C s
304 7.590733 11 C s 303 7.120041 11 C pz
387 -7.002949 14 N s 126 -6.605146 5 C s
242 5.808267 9 C s 159 5.481036 6 N s
Vector 290 Occ=0.000000D+00 E= 1.840699D+00
MO Center= -1.8D-02, -9.8D-01, 7.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.281337 12 C s 68 -6.332129 3 C s
300 -5.937557 11 C s 358 5.421258 13 C s
71 -4.672828 3 C pz 303 4.691047 11 C pz
155 4.506584 6 N s 354 -4.384888 13 C s
39 4.095176 2 N s 390 3.943733 14 N pz
Vector 291 Occ=0.000000D+00 E= 1.864798D+00
MO Center= -3.0D-02, -2.7D-01, 3.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.598952 2 N s 155 6.531041 6 N s
159 -6.390825 6 N s 387 -5.934936 14 N s
358 -5.611833 13 C s 354 3.836459 13 C s
391 3.830222 14 N s 329 3.567264 12 C s
303 3.486606 11 C pz 388 3.135559 14 N px
Vector 292 Occ=0.000000D+00 E= 1.880079D+00
MO Center= 7.7D-02, 6.1D-01, -7.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.419242 12 C s 39 -8.747434 2 N s
302 6.923571 11 C py 155 6.648488 6 N s
71 -5.578582 3 C pz 159 -5.579771 6 N s
300 -4.307119 11 C s 244 4.157737 9 C py
68 -3.360746 3 C s 325 -3.230534 12 C s
Vector 293 Occ=0.000000D+00 E= 1.899144D+00
MO Center= -1.5D-01, -9.5D-02, -4.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.684290 2 N s 300 8.484381 11 C s
242 -6.959574 9 C s 329 -5.504747 12 C s
391 -5.160099 14 N s 71 4.863978 3 C pz
304 4.032681 11 C s 42 3.784461 2 N pz
362 -3.770465 13 C s 70 3.684041 3 C py
Vector 294 Occ=0.000000D+00 E= 1.903779D+00
MO Center= 6.1D-01, -7.6D-01, 1.1D+00, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 9.531921 14 N s 39 5.384670 2 N s
329 -3.834000 12 C s 70 3.563121 3 C py
420 -3.289506 15 O s 302 -3.208050 11 C py
304 -2.993159 11 C s 445 2.943018 16 O s
387 -2.827557 14 N s 449 -2.709987 16 O s
Vector 295 Occ=0.000000D+00 E= 1.941485D+00
MO Center= 3.3D-02, -3.0D-02, -2.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 6.089450 3 C pz 39 5.350624 2 N s
391 5.298989 14 N s 99 -4.463967 4 C py
159 -4.215694 6 N s 332 3.494578 12 C pz
129 -3.388360 5 C pz 302 3.390915 11 C py
69 3.324647 3 C px 130 -3.099018 5 C s
Vector 296 Occ=0.000000D+00 E= 1.961556D+00
MO Center= -2.4D-01, 1.0D+00, -5.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.277669 9 C s 302 -4.623772 11 C py
332 -4.262049 12 C pz 391 -3.818274 14 N s
244 -3.291385 9 C py 39 2.900318 2 N s
129 -2.893267 5 C pz 130 2.858051 5 C s
307 2.846702 11 C pz 68 -2.701616 3 C s
Vector 297 Occ=0.000000D+00 E= 1.983398D+00
MO Center= 2.4D-01, -1.9D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.026110 2 N s 331 -6.950597 12 C py
300 5.739968 11 C s 302 -5.256007 11 C py
332 -5.274294 12 C pz 70 4.783659 3 C py
358 -4.730428 13 C s 130 4.157802 5 C s
126 3.677212 5 C s 330 -3.292557 12 C px
Vector 298 Occ=0.000000D+00 E= 2.009787D+00
MO Center= -2.1D-01, -5.2D-01, -5.3D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 -6.702588 11 C py 97 6.197402 4 C s
332 -5.630163 12 C pz 331 -4.989966 12 C py
68 -4.949587 3 C s 303 -4.329624 11 C pz
39 -4.069401 2 N s 330 -3.872131 12 C px
300 3.846664 11 C s 362 -3.799320 13 C s
Vector 299 Occ=0.000000D+00 E= 2.025025D+00
MO Center= -9.0D-02, -4.5D-01, -1.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.363477 12 C s 300 -5.948477 11 C s
331 5.595921 12 C py 302 4.242889 11 C py
86 4.034976 3 C dyz 97 4.021669 4 C s
155 3.907513 6 N s 70 -3.693373 3 C py
68 -3.471897 3 C s 332 3.326185 12 C pz
Vector 300 Occ=0.000000D+00 E= 2.045399D+00
MO Center= 2.5D-01, 3.5D-01, 2.9D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.982026 3 C s 97 -6.316905 4 C s
126 5.204554 5 C s 39 -4.527482 2 N s
128 -3.557460 5 C py 391 3.295359 14 N s
307 -3.098829 11 C pz 242 -2.961696 9 C s
271 -2.696522 10 O s 244 2.478710 9 C py
Vector 301 Occ=0.000000D+00 E= 2.072869D+00
MO Center= -2.9D-01, 7.3D-01, -8.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 16.527848 12 C s 300 -9.244652 11 C s
97 8.597636 4 C s 68 -7.653027 3 C s
155 5.944914 6 N s 126 -5.912420 5 C s
71 -5.089070 3 C pz 387 -4.249050 14 N s
466 -4.244574 17 H s 331 4.018032 12 C py
Vector 302 Occ=0.000000D+00 E= 2.095353D+00
MO Center= -6.1D-01, -6.5D-01, -1.3D+00, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.456973 5 C s 362 -5.879050 13 C s
97 5.415611 4 C s 43 -3.918115 2 N s
387 3.886220 14 N s 74 -3.798457 3 C py
306 -3.801711 11 C py 304 -3.781982 11 C s
115 3.556739 4 C dyz 86 3.363662 3 C dyz
Vector 303 Occ=0.000000D+00 E= 2.135677D+00
MO Center= -5.4D-01, -1.6D+00, -1.3D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.659377 4 C s 68 -4.478327 3 C s
70 -3.790460 3 C py 155 2.740114 6 N s
126 -2.207567 5 C s 99 -2.096189 4 C py
244 -2.009046 9 C py 39 -1.843425 2 N s
300 -1.800317 11 C s 466 -1.777415 17 H s
Vector 304 Occ=0.000000D+00 E= 2.157549D+00
MO Center= -3.3D-01, -1.3D+00, -5.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.499761 2 N s 43 -5.836651 2 N s
391 -4.524125 14 N s 35 -2.877553 2 N s
53 -2.831008 2 N dxx 56 -2.782781 2 N dyy
130 2.502035 5 C s 307 2.333136 11 C pz
362 2.310004 13 C s 58 -2.245675 2 N dzz
Vector 305 Occ=0.000000D+00 E= 2.199995D+00
MO Center= -2.1D-01, 2.0D-01, -4.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 5.379668 6 N s 97 -4.377013 4 C s
329 3.626249 12 C s 466 -3.080709 17 H s
132 -2.839940 5 C py 300 -2.569394 11 C s
103 2.276356 4 C py 116 2.186053 4 C dzz
128 -2.092236 5 C py 70 2.013006 3 C py
Vector 306 Occ=0.000000D+00 E= 2.216573D+00
MO Center= -5.9D-02, 7.8D-01, -5.9D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.223243 14 N s 307 -3.436593 11 C pz
304 3.300661 11 C s 466 3.039042 17 H s
155 -2.891781 6 N s 130 -2.869853 5 C s
70 -2.530497 3 C py 97 2.541520 4 C s
143 2.527553 5 C dyy 113 -2.489604 4 C dxz
Vector 307 Occ=0.000000D+00 E= 2.229335D+00
MO Center= 2.4D-01, 6.7D-01, 3.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 5.227361 14 N s 159 4.945911 6 N s
155 4.636312 6 N s 300 3.417781 11 C s
329 -3.398960 12 C s 132 -3.214619 5 C py
331 -3.172940 12 C py 143 3.091434 5 C dyy
302 -3.038052 11 C py 130 2.902697 5 C s
Vector 308 Occ=0.000000D+00 E= 2.239088D+00
MO Center= 2.9D-01, 5.3D-01, 3.6D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.842762 12 C s 307 -6.339148 11 C pz
387 6.061270 14 N s 68 -5.134067 3 C s
132 5.113726 5 C py 159 -5.079816 6 N s
155 -4.380972 6 N s 71 -4.014540 3 C pz
300 -3.955599 11 C s 130 -3.670055 5 C s
Vector 309 Occ=0.000000D+00 E= 2.264587D+00
MO Center= 8.8D-01, -4.8D-01, 1.9D+00, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 11.799369 12 C s 300 -8.073258 11 C s
242 5.729242 9 C s 68 -4.666250 3 C s
387 4.264885 14 N s 126 -4.194109 5 C s
358 -3.503256 13 C s 401 -2.770654 14 N dxx
97 2.528530 4 C s 325 -2.539795 12 C s
Vector 310 Occ=0.000000D+00 E= 2.275593D+00
MO Center= -2.8D-01, 2.0D+00, -6.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 -6.988845 5 C s 97 6.514113 4 C s
128 3.315404 5 C py 116 -2.922158 4 C dzz
304 -2.879455 11 C s 466 2.858335 17 H s
93 -2.564672 4 C s 130 2.576521 5 C s
245 -2.329835 9 C pz 143 2.040445 5 C dyy
Vector 311 Occ=0.000000D+00 E= 2.311053D+00
MO Center= 3.2D-01, 9.9D-01, 2.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.546129 6 N s 132 -2.829463 5 C py
391 -2.706362 14 N s 307 2.685323 11 C pz
302 2.350770 11 C py 130 -2.255991 5 C s
39 2.116780 2 N s 173 -2.075079 6 N dyz
249 -2.040191 9 C pz 304 2.025496 11 C s
Vector 312 Occ=0.000000D+00 E= 2.334888D+00
MO Center= 1.0D-01, 7.3D-02, 1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -5.832821 12 C s 39 5.330180 2 N s
387 5.213910 14 N s 132 5.036484 5 C py
307 -4.390402 11 C pz 391 4.333111 14 N s
86 -3.714177 3 C dyz 242 3.577199 9 C s
159 -2.857865 6 N s 103 -2.795927 4 C py
Vector 313 Occ=0.000000D+00 E= 2.385341D+00
MO Center= -6.5D-01, -1.8D+00, -1.4D+00, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.583679 2 N s 329 6.268449 12 C s
68 -4.222785 3 C s 56 -2.766846 2 N dyy
260 -2.776998 9 C dyz 14 -2.719697 1 O s
358 -2.658742 13 C s 84 2.571797 3 C dxz
347 2.442014 12 C dyz 130 -2.375508 5 C s
Vector 314 Occ=0.000000D+00 E= 2.444325D+00
MO Center= 1.3D-01, 4.2D-01, -3.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 6.902144 13 C s 39 -5.487514 2 N s
260 -5.384764 9 C dyz 144 -4.418033 5 C dyz
257 -4.289720 9 C dxy 466 4.075294 17 H s
358 3.846594 13 C s 86 3.805778 3 C dyz
329 -3.758042 12 C s 115 3.595139 4 C dyz
Vector 315 Occ=0.000000D+00 E= 2.484606D+00
MO Center= -5.7D-01, -9.1D-01, -1.5D+00, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.091893 2 N s 10 -6.799992 1 O s
362 -6.621347 13 C s 126 6.465045 5 C s
43 -6.199456 2 N s 130 4.714084 5 C s
159 -4.302665 6 N s 97 -3.908004 4 C s
333 3.702691 12 C s 155 3.566668 6 N s
Vector 316 Occ=0.000000D+00 E= 2.505167D+00
MO Center= -4.6D-01, 6.1D-01, -1.1D+00, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 8.530050 6 N s 132 -7.376944 5 C py
184 5.678857 7 O s 126 -5.143134 5 C s
10 -5.096139 1 O s 130 -4.563531 5 C s
213 3.917749 8 O s 304 3.794470 11 C s
307 3.597094 11 C pz 43 -3.447562 2 N s
Vector 317 Occ=0.000000D+00 E= 2.550784D+00
MO Center= -6.0D-02, 2.3D+00, -4.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 7.324006 8 O s 184 -6.523579 7 O s
158 5.756077 6 N pz 188 -4.087811 7 O s
130 3.754703 5 C s 271 3.597670 10 O s
242 -3.471718 9 C s 307 3.406488 11 C pz
216 3.319102 8 O pz 304 -3.319677 11 C s
Vector 318 Occ=0.000000D+00 E= 2.552881D+00
MO Center= 1.3D+00, -4.5D-01, 1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 8.512877 15 O s 388 -6.038838 14 N px
445 -5.229466 16 O s 130 -4.278403 5 C s
417 -4.172596 15 O px 300 -3.739301 11 C s
155 -3.617060 6 N s 449 -3.604927 16 O s
271 3.568426 10 O s 260 -3.486790 9 C dyz
Vector 319 Occ=0.000000D+00 E= 2.569731D+00
MO Center= 4.2D-01, -2.5D-01, 2.1D+00, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
445 8.567855 16 O s 307 -7.191659 11 C pz
390 -5.392050 14 N pz 362 -4.031978 13 C s
448 -3.934727 16 O pz 303 -3.228694 11 C pz
336 3.188185 12 C pz 391 2.990251 14 N s
449 3.003801 16 O s 446 2.931767 16 O px
Vector 320 Occ=0.000000D+00 E= 2.605780D+00
MO Center= 3.4D-01, 1.6D+00, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 -4.561542 14 N s 271 -4.508493 10 O s
130 4.435619 5 C s 159 -4.217360 6 N s
304 -4.099420 11 C s 184 -3.790862 7 O s
445 -3.015894 16 O s 217 2.711909 8 O s
420 2.421910 15 O s 97 2.339686 4 C s
Vector 321 Occ=0.000000D+00 E= 2.609418D+00
MO Center= 7.6D-01, 1.5D+00, 6.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.796031 11 C s 271 -6.355746 10 O s
130 -5.848460 5 C s 387 4.732948 14 N s
248 3.677223 9 C py 126 3.556861 5 C s
273 3.463793 10 O py 244 3.429761 9 C py
258 3.320729 9 C dxz 300 2.883169 11 C s
Vector 322 Occ=0.000000D+00 E= 2.629548D+00
MO Center= 3.4D-01, 1.0D+00, 6.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 10.690010 14 N s 159 -6.454648 6 N s
387 -3.961564 14 N s 271 3.924599 10 O s
449 -3.727906 16 O s 420 -3.489641 15 O s
213 -3.319306 8 O s 445 3.187454 16 O s
307 -3.084262 11 C pz 126 -2.783942 5 C s
Vector 323 Occ=0.000000D+00 E= 2.662808D+00
MO Center= 7.1D-01, 7.5D-01, 9.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.407304 10 O s 300 -8.104251 11 C s
391 -7.562948 14 N s 244 -5.950121 9 C py
242 4.919709 9 C s 238 -4.772651 9 C s
126 -4.147123 5 C s 243 -3.617897 9 C px
245 -3.371663 9 C pz 449 3.201615 16 O s
Vector 324 Occ=0.000000D+00 E= 2.714789D+00
MO Center= -1.7D-01, -1.2D-01, -3.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.584215 12 C s 391 -5.942228 14 N s
307 4.703207 11 C pz 362 -4.300308 13 C s
300 -3.564068 11 C s 416 -2.871360 15 O s
305 2.735316 11 C px 43 -2.709419 2 N s
334 -2.620632 12 C px 72 2.596722 3 C s
Vector 325 Occ=0.000000D+00 E= 2.807036D+00
MO Center= -6.5D-01, -1.8D+00, 6.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 16.626450 12 C s 300 -5.273885 11 C s
387 -4.987337 14 N s 70 4.196149 3 C py
325 -4.050841 12 C s 97 -3.720164 4 C s
68 -3.487208 3 C s 71 -3.291747 3 C pz
496 3.212326 20 H s 303 3.060930 11 C pz
Vector 326 Occ=0.000000D+00 E= 2.829939D+00
MO Center= -3.7D-01, -1.4D+00, 2.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 9.096311 12 C s 304 5.854106 11 C s
391 -5.737432 14 N s 130 -5.232974 5 C s
307 4.833506 11 C pz 302 3.963054 11 C py
300 -3.680684 11 C s 249 -3.487532 9 C pz
506 3.053032 21 H s 303 2.874184 11 C pz
Vector 327 Occ=0.000000D+00 E= 2.893962D+00
MO Center= -2.7D-01, 9.6D-02, -3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.143377 12 C s 300 -3.540970 11 C s
362 -2.582900 13 C s 303 2.234857 11 C pz
391 -2.144263 14 N s 68 -2.034989 3 C s
159 -2.004599 6 N s 188 1.985725 7 O s
242 1.915678 9 C s 420 1.812348 15 O s
Vector 328 Occ=0.000000D+00 E= 2.917924D+00
MO Center= -4.8D-01, -1.1D+00, 8.8D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.167213 11 C s 97 -6.075094 4 C s
130 -5.642438 5 C s 391 -5.296078 14 N s
68 5.233285 3 C s 242 -4.437221 9 C s
126 4.055362 5 C s 506 3.887344 21 H s
300 3.832415 11 C s 100 -3.039173 4 C pz
Vector 329 Occ=0.000000D+00 E= 2.938147D+00
MO Center= -2.6D-01, -1.2D+00, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 6.596162 13 C s 334 3.185991 12 C px
43 2.765999 2 N s 391 -2.524153 14 N s
333 -2.499121 12 C s 304 -2.380458 11 C s
39 -2.211459 2 N s 14 -2.003905 1 O s
332 1.739764 12 C pz 97 1.717656 4 C s
Vector 330 Occ=0.000000D+00 E= 2.964778D+00
MO Center= -2.0D-01, 1.0D-03, -4.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -4.876052 11 C s 130 4.522569 5 C s
329 4.262740 12 C s 159 2.912901 6 N s
391 2.382971 14 N s 249 1.857122 9 C pz
217 -1.735550 8 O s 188 -1.710814 7 O s
155 1.690642 6 N s 129 -1.616903 5 C pz
Vector 331 Occ=0.000000D+00 E= 3.017584D+00
MO Center= 4.1D-02, 3.1D-01, 3.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.972271 6 N s 300 -2.701750 11 C s
188 -2.662360 7 O s 387 -2.241512 14 N s
213 2.204444 8 O s 329 2.165774 12 C s
132 -1.997779 5 C py 331 1.812049 12 C py
307 1.727929 11 C pz 158 1.609086 6 N pz
Vector 332 Occ=0.000000D+00 E= 3.042347D+00
MO Center= -1.7D-01, -6.4D-01, -2.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.560043 12 C s 97 -5.846320 4 C s
126 5.603396 5 C s 466 -3.303465 17 H s
476 -3.243872 18 H s 100 -3.041989 4 C pz
159 -3.053303 6 N s 130 2.948338 5 C s
128 -2.856833 5 C py 93 2.684727 4 C s
Vector 333 Occ=0.000000D+00 E= 3.054142D+00
MO Center= -1.2D-02, -2.6D-01, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.639020 1 O s 476 -2.484437 18 H s
10 -2.189877 1 O s 43 -1.946185 2 N s
332 -1.820313 12 C pz 217 1.649058 8 O s
330 1.615361 12 C px 416 1.544744 15 O s
129 1.485318 5 C pz 329 1.391702 12 C s
Vector 334 Occ=0.000000D+00 E= 3.081405D+00
MO Center= -2.9D-01, -3.2D-01, -7.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.265774 12 C s 97 10.924439 4 C s
68 -7.186710 3 C s 126 -6.512470 5 C s
300 -5.346033 11 C s 100 5.035688 4 C pz
128 3.815548 5 C py 98 3.216802 4 C px
476 -3.221587 18 H s 71 -3.178893 3 C pz
Vector 335 Occ=0.000000D+00 E= 3.103985D+00
MO Center= -4.6D-01, -1.3D+00, 3.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -6.261240 11 C s 130 5.926671 5 C s
358 -5.840809 13 C s 43 4.720937 2 N s
14 -4.371993 1 O s 97 -3.750134 4 C s
486 3.436257 19 H s 445 -3.259163 16 O s
449 3.212220 16 O s 10 2.556991 1 O s
Vector 336 Occ=0.000000D+00 E= 3.146770D+00
MO Center= -3.0D-01, 9.7D-01, -4.3D-01, r^2= 9.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.970423 6 N s 213 5.068207 8 O s
217 -5.090112 8 O s 184 4.622527 7 O s
188 -3.586821 7 O s 304 -3.483835 11 C s
271 3.141648 10 O s 130 2.962811 5 C s
97 2.048179 4 C s 126 -1.602510 5 C s
Vector 337 Occ=0.000000D+00 E= 3.168323D+00
MO Center= -3.1D-01, -4.8D-01, -2.1D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.613296 12 C s 68 -5.840423 3 C s
159 4.239518 6 N s 130 3.974173 5 C s
184 3.714824 7 O s 213 3.648573 8 O s
304 -3.594472 11 C s 217 -3.335494 8 O s
188 -3.188113 7 O s 300 -2.910765 11 C s
Vector 338 Occ=0.000000D+00 E= 3.177976D+00
MO Center= 1.3D-01, -1.3D+00, 1.0D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.708789 11 C s 329 -6.226143 12 C s
130 -6.149981 5 C s 416 4.367925 15 O s
449 -3.981486 16 O s 420 -3.948548 15 O s
391 3.874307 14 N s 445 3.437778 16 O s
387 3.242306 14 N s 14 -3.050964 1 O s
Vector 339 Occ=0.000000D+00 E= 3.194092D+00
MO Center= 4.8D-01, -2.6D-01, 2.0D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 7.860228 15 O s 242 6.630412 9 C s
416 -6.449038 15 O s 304 -6.002086 11 C s
130 4.919216 5 C s 14 -4.449497 1 O s
43 4.278818 2 N s 392 -3.756393 14 N px
217 3.696474 8 O s 449 -3.550075 16 O s
Vector 340 Occ=0.000000D+00 E= 3.210154D+00
MO Center= -5.4D-01, 2.2D+00, -8.3D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 12.413050 7 O s 217 -10.563005 8 O s
184 -10.198382 7 O s 213 8.433701 8 O s
162 -7.444646 6 N pz 160 3.683519 6 N px
10 2.490677 1 O s 242 -2.359523 9 C s
198 2.345366 7 O dxx 203 2.344777 7 O dzz
Vector 341 Occ=0.000000D+00 E= 3.216491D+00
MO Center= 9.4D-02, -1.4D+00, -7.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.844607 2 N s 10 6.491566 1 O s
14 -6.352856 1 O s 391 5.400610 14 N s
420 -4.548033 15 O s 329 -4.297110 12 C s
416 4.086846 15 O s 445 3.441035 16 O s
332 2.985463 12 C pz 74 2.743516 3 C py
Vector 342 Occ=0.000000D+00 E= 3.222523D+00
MO Center= 3.3D-01, -3.1D-01, 1.9D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
449 10.889175 16 O s 445 -9.777854 16 O s
420 -7.409785 15 O s 392 5.730727 14 N px
271 5.236073 10 O s 416 4.561468 15 O s
242 3.168244 9 C s 394 -2.943387 14 N pz
459 2.354537 16 O dxx 462 2.325762 16 O dyy
Vector 343 Occ=0.000000D+00 E= 3.227860D+00
MO Center= -1.6D-01, -6.5D-01, -7.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.032674 2 N s 14 -6.603745 1 O s
10 6.300759 1 O s 130 -5.007208 5 C s
329 -4.731764 12 C s 304 4.143856 11 C s
420 4.064695 15 O s 213 -3.770714 8 O s
217 3.162431 8 O s 362 -3.050336 13 C s
Vector 344 Occ=0.000000D+00 E= 3.238569D+00
MO Center= -1.3D-01, 5.4D-02, -4.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 8.329959 5 C s 304 -7.171896 11 C s
271 -6.923642 10 O s 97 -5.704785 4 C s
242 -5.364649 9 C s 449 5.355615 16 O s
300 4.885295 11 C s 445 -4.459725 16 O s
14 -4.218535 1 O s 10 4.067573 1 O s
Vector 345 Occ=0.000000D+00 E= 3.255505D+00
MO Center= -1.3D-01, -2.9D-01, -1.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 7.547393 11 C s 130 -6.564857 5 C s
126 4.441804 5 C s 420 -4.033390 15 O s
416 3.720942 15 O s 449 3.595857 16 O s
271 -2.992596 10 O s 217 2.824214 8 O s
249 -2.676531 9 C pz 248 2.399468 9 C py
Vector 346 Occ=0.000000D+00 E= 3.265886D+00
MO Center= -2.6D-01, -5.7D-01, -8.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.506659 12 C s 391 4.350522 14 N s
300 -3.996727 11 C s 416 3.661908 15 O s
271 3.540766 10 O s 43 -3.487666 2 N s
97 3.400372 4 C s 159 -3.221666 6 N s
10 -3.045490 1 O s 14 2.921099 1 O s
Vector 347 Occ=0.000000D+00 E= 3.284857D+00
MO Center= -3.1D-02, -1.0D-02, -2.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 6.713754 14 N s 304 -4.592641 11 C s
329 -3.918530 12 C s 307 -3.494472 11 C pz
416 3.432350 15 O s 130 3.325229 5 C s
188 3.028411 7 O s 420 -2.852713 15 O s
184 -2.611537 7 O s 249 2.446489 9 C pz
Vector 348 Occ=0.000000D+00 E= 3.297404D+00
MO Center= 7.5D-02, 9.3D-02, 2.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.297932 10 O s 130 -6.602411 5 C s
126 -6.297383 5 C s 304 5.232067 11 C s
159 4.671502 6 N s 242 4.191690 9 C s
300 -3.870156 11 C s 248 3.465907 9 C py
132 -3.347133 5 C py 245 -3.352046 9 C pz
Vector 349 Occ=0.000000D+00 E= 3.332195D+00
MO Center= -1.2D-01, 1.4D-01, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 10.179406 10 O s 300 -10.213509 11 C s
97 8.834599 4 C s 126 -7.493207 5 C s
329 6.535864 12 C s 244 -5.219426 9 C py
68 -4.863979 3 C s 331 4.318935 12 C py
128 4.241130 5 C py 303 3.565037 11 C pz
Vector 350 Occ=0.000000D+00 E= 3.343550D+00
MO Center= -3.6D-01, -6.7D-01, -3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 4.036749 13 C s 302 -2.572226 11 C py
332 -2.310503 12 C pz 387 -2.314456 14 N s
304 -2.280732 11 C s 244 -2.202930 9 C py
476 -2.045932 18 H s 130 1.926620 5 C s
391 1.817229 14 N s 329 -1.574108 12 C s
Vector 351 Occ=0.000000D+00 E= 3.377652D+00
MO Center= -2.8D-02, -4.8D-01, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.347140 12 C s 391 -4.497744 14 N s
68 -4.242498 3 C s 126 -4.257186 5 C s
71 -3.594072 3 C pz 362 -3.207381 13 C s
330 -2.907472 12 C px 128 2.645229 5 C py
100 2.451308 4 C pz 332 -2.401108 12 C pz
Vector 352 Occ=0.000000D+00 E= 3.393958D+00
MO Center= 7.4D-02, -2.2D-02, 1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.739691 12 C s 130 3.867961 5 C s
271 3.287054 10 O s 362 -3.293520 13 C s
391 -3.301528 14 N s 331 2.987570 12 C py
300 -2.684952 11 C s 304 -2.499877 11 C s
126 -2.382613 5 C s 74 -2.179395 3 C py
Vector 353 Occ=0.000000D+00 E= 3.407120D+00
MO Center= -2.6D-01, -2.2D-01, -2.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 14.192911 12 C s 126 -8.816655 5 C s
68 -6.667071 3 C s 97 5.130835 4 C s
362 -4.309518 13 C s 242 3.934984 9 C s
100 3.662684 4 C pz 71 -3.271888 3 C pz
391 -2.884347 14 N s 325 -2.843302 12 C s
Vector 354 Occ=0.000000D+00 E= 3.430422D+00
MO Center= -5.0D-01, -1.2D-01, -7.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.430514 12 C s 68 -9.675228 3 C s
126 -9.448917 5 C s 97 8.955988 4 C s
300 -8.036592 11 C s 242 7.204349 9 C s
130 -6.346783 5 C s 100 6.255962 4 C pz
304 5.817524 11 C s 128 5.035910 5 C py
Vector 355 Occ=0.000000D+00 E= 3.446407D+00
MO Center= -3.7D-01, -6.9D-01, -1.4D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.652428 3 C s 358 -7.198161 13 C s
97 -6.745198 4 C s 362 -4.830420 13 C s
391 4.280652 14 N s 242 -3.997658 9 C s
307 -3.684671 11 C pz 332 3.472834 12 C pz
100 -3.067939 4 C pz 128 -3.054879 5 C py
Vector 356 Occ=0.000000D+00 E= 3.474294D+00
MO Center= -1.5D-02, -8.8D-02, 1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 6.204074 5 C s 242 -5.832520 9 C s
304 -5.451856 11 C s 362 -3.674246 13 C s
68 3.381952 3 C s 358 -3.274847 13 C s
129 3.080304 5 C pz 74 -2.886777 3 C py
249 2.813708 9 C pz 306 -2.707310 11 C py
Vector 357 Occ=0.000000D+00 E= 3.479491D+00
MO Center= -2.2D-01, -5.1D-01, -1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.388495 12 C s 271 3.344451 10 O s
128 2.950487 5 C py 126 -2.890684 5 C s
245 -2.892876 9 C pz 68 -2.726938 3 C s
130 -2.546765 5 C s 243 -2.357638 9 C px
304 2.336242 11 C s 97 2.226099 4 C s
Vector 358 Occ=0.000000D+00 E= 3.500553D+00
MO Center= -1.3D-01, 1.1D-01, -3.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 6.454388 5 C s 242 -4.753308 9 C s
300 2.660154 11 C s 304 2.670094 11 C s
97 -2.050908 4 C s 159 -1.973541 6 N s
358 -1.958473 13 C s 71 1.895869 3 C pz
213 -1.887064 8 O s 217 1.889609 8 O s
Vector 359 Occ=0.000000D+00 E= 3.506191D+00
MO Center= -1.5D-01, -7.1D-02, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.993107 3 C s 329 -3.609889 12 C s
300 3.309194 11 C s 362 2.999598 13 C s
99 2.656524 4 C py 70 2.590115 3 C py
132 -2.516903 5 C py 97 -2.487359 4 C s
126 -2.419864 5 C s 358 2.368794 13 C s
Vector 360 Occ=0.000000D+00 E= 3.521860D+00
MO Center= -1.7D-01, -6.4D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
496 -2.402226 20 H s 354 2.371259 13 C s
271 2.274126 10 O s 362 -1.781293 13 C s
377 1.757725 13 C dzz 330 1.656396 12 C px
304 1.639421 11 C s 213 -1.521786 8 O s
476 -1.510968 18 H s 307 1.488041 11 C pz
Vector 361 Occ=0.000000D+00 E= 3.546674D+00
MO Center= -2.3D-01, -1.5D-01, -2.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.120321 5 C s 97 -2.340161 4 C s
416 -2.274947 15 O s 358 2.103044 13 C s
391 -1.885285 14 N s 39 -1.581298 2 N s
10 1.338810 1 O s 420 1.291619 15 O s
128 -1.261831 5 C py 74 1.178028 3 C py
Vector 362 Occ=0.000000D+00 E= 3.565031D+00
MO Center= -3.3D-01, -1.0D+00, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 8.676479 11 C s 329 -7.105169 12 C s
126 6.236674 5 C s 97 -5.403391 4 C s
68 5.016641 3 C s 242 -4.708641 9 C s
331 -4.684933 12 C py 391 -4.511286 14 N s
128 -3.816966 5 C py 362 -3.637187 13 C s
Vector 363 Occ=0.000000D+00 E= 3.567712D+00
MO Center= -2.7D-01, -9.0D-01, 9.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 7.159300 13 C s 358 4.653321 13 C s
391 3.683701 14 N s 271 -2.964375 10 O s
304 -2.902932 11 C s 333 -2.870312 12 C s
331 2.798956 12 C py 334 2.613932 12 C px
43 2.194974 2 N s 39 -1.969814 2 N s
Vector 364 Occ=0.000000D+00 E= 3.600649D+00
MO Center= -5.8D-01, -1.8D+00, 4.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.747001 12 C s 68 -7.546103 3 C s
300 -4.857697 11 C s 97 3.667646 4 C s
486 3.515250 19 H s 71 -2.158988 3 C pz
325 -2.119264 12 C s 355 2.014217 13 C px
359 2.023415 13 C px 332 -1.985157 12 C pz
Vector 365 Occ=0.000000D+00 E= 3.609632D+00
MO Center= -2.7D-01, -2.7D-02, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 3.455736 5 C s 68 3.413795 3 C s
245 3.209358 9 C pz 130 2.966497 5 C s
129 2.491731 5 C pz 304 -2.486933 11 C s
97 -2.474493 4 C s 302 -2.462031 11 C py
128 -2.422266 5 C py 329 -2.411677 12 C s
Vector 366 Occ=0.000000D+00 E= 3.627598D+00
MO Center= -3.6D-01, -3.9D-01, -3.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 4.131061 11 C s 391 3.555509 14 N s
97 3.202868 4 C s 331 -2.847136 12 C py
126 -2.828963 5 C s 329 -2.832248 12 C s
332 -2.710039 12 C pz 466 -2.614113 17 H s
302 -2.342437 11 C py 317 2.018163 11 C dyy
Vector 367 Occ=0.000000D+00 E= 3.643636D+00
MO Center= -2.4D-01, -2.9D-01, -4.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.132003 12 C s 68 -5.524195 3 C s
362 -5.313182 13 C s 130 4.878958 5 C s
97 4.290102 4 C s 71 -3.594345 3 C pz
39 -3.110832 2 N s 249 3.001314 9 C pz
304 -2.908928 11 C s 333 2.899215 12 C s
Vector 368 Occ=0.000000D+00 E= 3.655231D+00
MO Center= -2.5D-01, -2.4D-01, -2.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.139704 12 C s 242 4.880333 9 C s
68 -4.550765 3 C s 304 -4.298125 11 C s
130 4.207609 5 C s 300 -3.663604 11 C s
302 -3.459650 11 C py 244 -3.140494 9 C py
332 -3.032481 12 C pz 466 2.972086 17 H s
Vector 369 Occ=0.000000D+00 E= 3.665132D+00
MO Center= -1.4D-01, -1.1D+00, 3.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -4.735160 12 C s 300 4.564247 11 C s
304 -4.128846 11 C s 130 3.257924 5 C s
302 -3.157870 11 C py 330 -2.821728 12 C px
97 -2.789500 4 C s 331 -2.659004 12 C py
68 2.249096 3 C s 332 -2.017201 12 C pz
Vector 370 Occ=0.000000D+00 E= 3.679900D+00
MO Center= -2.3D-01, -1.4D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 12.200840 12 C s 300 -6.369065 11 C s
303 4.390294 11 C pz 331 3.862203 12 C py
68 -2.982332 3 C s 159 2.928710 6 N s
43 -2.660614 2 N s 391 -2.265181 14 N s
71 -2.134635 3 C pz 301 1.951320 11 C px
Vector 371 Occ=0.000000D+00 E= 3.688868D+00
MO Center= -3.2D-01, -1.5D+00, 3.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 5.043818 11 C s 362 -4.948298 13 C s
39 3.091437 2 N s 242 2.889073 9 C s
333 2.821127 12 C s 97 -2.777387 4 C s
130 -2.292608 5 C s 159 -2.139135 6 N s
335 -2.007581 12 C py 129 -1.967870 5 C pz
Vector 372 Occ=0.000000D+00 E= 3.704999D+00
MO Center= 6.5D-02, -1.0D+00, 5.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.261599 5 C s 304 -4.004762 11 C s
391 3.071106 14 N s 242 -2.546807 9 C s
302 2.524470 11 C py 303 2.440747 11 C pz
249 2.207342 9 C pz 345 -2.142567 12 C dxz
300 2.117161 11 C s 346 2.091094 12 C dyy
Vector 373 Occ=0.000000D+00 E= 3.712573D+00
MO Center= -1.0D-01, -7.3D-01, 2.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 8.901965 9 C s 300 -4.720534 11 C s
126 -4.611309 5 C s 271 4.601208 10 O s
391 4.163356 14 N s 68 3.352167 3 C s
243 -3.305615 9 C px 245 -3.117569 9 C pz
244 -3.076292 9 C py 329 -3.056505 12 C s
Vector 374 Occ=0.000000D+00 E= 3.749683D+00
MO Center= 9.0D-02, -6.7D-01, 2.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.626776 9 C s 126 -5.132277 5 C s
362 4.821606 13 C s 391 -3.918294 14 N s
244 -3.052133 9 C py 130 -2.846940 5 C s
97 2.777626 4 C s 271 2.703179 10 O s
300 -2.559178 11 C s 128 2.460156 5 C py
Vector 375 Occ=0.000000D+00 E= 3.775458D+00
MO Center= -4.6D-01, -8.8D-01, -5.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 -7.082315 13 C s 329 6.633072 12 C s
300 -5.017449 11 C s 68 -4.358307 3 C s
242 3.674862 9 C s 130 3.471774 5 C s
303 3.203630 11 C pz 333 2.811521 12 C s
244 -2.717490 9 C py 335 -2.424731 12 C py
Vector 376 Occ=0.000000D+00 E= 3.794482D+00
MO Center= -2.0D-01, -7.2D-01, -5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 15.010276 12 C s 300 -10.522459 11 C s
68 -8.289021 3 C s 242 7.611797 9 C s
126 -6.134820 5 C s 71 -4.063615 3 C pz
331 3.963664 12 C py 245 -3.658797 9 C pz
362 -3.548113 13 C s 303 3.352910 11 C pz
Vector 377 Occ=0.000000D+00 E= 3.825447D+00
MO Center= -2.1D-01, -1.2D+00, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.727002 5 C s 304 -4.268848 11 C s
244 -2.534237 9 C py 303 2.523659 11 C pz
391 -2.528570 14 N s 248 -2.352665 9 C py
347 2.240253 12 C dyz 71 2.081691 3 C pz
348 -2.073466 12 C dzz 249 2.038384 9 C pz
Vector 378 Occ=0.000000D+00 E= 3.828618D+00
MO Center= -4.5D-01, -7.0D-01, -6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 5.196442 5 C s 304 -4.209098 11 C s
126 3.389045 5 C s 242 -3.180809 9 C s
325 2.977243 12 C s 115 2.955028 4 C dyz
343 2.784641 12 C dxx 68 2.757645 3 C s
300 2.645113 11 C s 329 -2.566909 12 C s
Vector 379 Occ=0.000000D+00 E= 3.861389D+00
MO Center= -4.3D-01, -1.3D+00, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 7.433601 9 C s 329 7.257582 12 C s
68 -6.288589 3 C s 300 -5.964031 11 C s
126 -4.385506 5 C s 244 -3.185695 9 C py
97 3.026338 4 C s 330 -2.773298 12 C px
334 -2.701150 12 C px 358 -2.318191 13 C s
Vector 380 Occ=0.000000D+00 E= 3.870897D+00
MO Center= -8.0D-01, -2.0D+00, 6.7D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 3.925865 5 C s 362 -3.217680 13 C s
304 -2.732767 11 C s 329 2.741030 12 C s
97 -2.335919 4 C s 242 -2.011343 9 C s
70 1.923690 3 C py 306 -1.636638 11 C py
75 1.603987 3 C pz 332 -1.569941 12 C pz
Vector 381 Occ=0.000000D+00 E= 3.908035D+00
MO Center= -9.7D-02, -1.1D-02, -2.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.342390 12 C s 68 -5.527827 3 C s
97 4.641300 4 C s 302 4.124556 11 C py
300 -3.420635 11 C s 126 -3.209206 5 C s
391 -2.836471 14 N s 86 -2.636543 3 C dyz
114 -2.597761 4 C dyy 331 2.189500 12 C py
Vector 382 Occ=0.000000D+00 E= 3.929143D+00
MO Center= -7.5D-01, -1.6D+00, -1.1D+00, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.993794 4 C s 74 1.963985 3 C py
43 1.947832 2 N s 466 1.888963 17 H s
126 -1.814814 5 C s 329 -1.619059 12 C s
344 1.564144 12 C dxy 132 1.532186 5 C py
362 1.498910 13 C s 98 1.407086 4 C px
Vector 383 Occ=0.000000D+00 E= 3.978776D+00
MO Center= -1.2D+00, 4.6D-01, -2.1D+00, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -1.573828 11 C s 130 1.454736 5 C s
159 1.438271 6 N s 469 -0.954356 17 H px
131 0.887524 5 C px 329 -0.876735 12 C s
472 0.801793 17 H px 302 -0.779171 11 C py
132 -0.771075 5 C py 217 -0.774679 8 O s
Vector 384 Occ=0.000000D+00 E= 4.002823D+00
MO Center= -1.9D-01, 2.4D-01, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 6.072643 9 C s 97 4.646622 4 C s
329 -4.265742 12 C s 126 -3.264876 5 C s
302 -2.978253 11 C py 68 -2.779469 3 C s
304 -2.593686 11 C s 143 -2.322753 5 C dyy
99 -2.303874 4 C py 244 -1.929288 9 C py
Vector 385 Occ=0.000000D+00 E= 4.005238D+00
MO Center= -3.2D-01, -3.3D-01, -3.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.380805 9 C s 126 -3.665715 5 C s
304 -3.586766 11 C s 466 -3.198947 17 H s
329 3.127472 12 C s 129 -2.849406 5 C pz
130 2.818693 5 C s 300 -2.672703 11 C s
127 -2.409007 5 C px 115 -2.295913 4 C dyz
Vector 386 Occ=0.000000D+00 E= 4.049887D+00
MO Center= -2.5D-01, 5.4D-01, -5.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 10.264304 4 C s 126 -9.130961 5 C s
68 -4.971262 3 C s 329 4.834283 12 C s
130 4.621763 5 C s 304 -4.549427 11 C s
93 -3.713704 4 C s 242 2.791320 9 C s
260 2.688900 9 C dyz 122 2.562568 5 C s
Vector 387 Occ=0.000000D+00 E= 4.051814D+00
MO Center= -4.5D-03, -9.3D-01, 4.7D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.952324 11 C s 242 -3.041995 9 C s
114 -2.907666 4 C dyy 391 -2.867597 14 N s
93 -2.632188 4 C s 86 -2.549332 3 C dyz
64 2.464940 3 C s 325 -2.418309 12 C s
43 2.209920 2 N s 70 2.120736 3 C py
Vector 388 Occ=0.000000D+00 E= 4.059828D+00
MO Center= -4.9D-01, -1.0D+00, -2.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 4.360211 4 C s 466 -4.087310 17 H s
114 3.238627 4 C dyy 116 3.246220 4 C dzz
130 -2.991766 5 C s 317 -2.811662 11 C dyy
331 2.808121 12 C py 304 2.698305 11 C s
113 2.611789 4 C dxz 296 -2.533647 11 C s
Vector 389 Occ=0.000000D+00 E= 4.113276D+00
MO Center= -5.6D-03, -8.0D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 5.440861 11 C s 329 -4.780246 12 C s
97 3.374181 4 C s 332 2.716758 12 C pz
71 2.355885 3 C pz 64 2.259325 3 C s
68 -2.181022 3 C s 362 2.167627 13 C s
330 2.010452 12 C px 39 1.930889 2 N s
Vector 390 Occ=0.000000D+00 E= 4.121349D+00
MO Center= -2.7D-01, -1.5D+00, 3.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 3.215782 11 C s 86 2.991245 3 C dyz
130 -2.944572 5 C s 391 -2.465422 14 N s
39 2.307261 2 N s 329 -2.045872 12 C s
71 1.988231 3 C pz 260 1.909238 9 C dyz
113 -1.689573 4 C dxz 466 1.602164 17 H s
Vector 391 Occ=0.000000D+00 E= 4.143028D+00
MO Center= -4.7D-01, -1.2D+00, 3.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -7.518351 12 C s 126 7.043180 5 C s
68 6.095311 3 C s 97 -4.312708 4 C s
331 -3.500607 12 C py 71 3.201642 3 C pz
242 -3.170208 9 C s 307 2.459892 11 C pz
466 2.245469 17 H s 300 2.190758 11 C s
Vector 392 Occ=0.000000D+00 E= 4.167114D+00
MO Center= -9.5D-01, -1.9D+00, 5.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.257825 4 C s 68 -2.595323 3 C s
130 -2.417385 5 C s 329 2.233672 12 C s
304 2.036246 11 C s 126 -1.978903 5 C s
39 1.874916 2 N s 300 -1.692104 11 C s
359 -1.619655 13 C px 128 1.600346 5 C py
Vector 393 Occ=0.000000D+00 E= 4.177465D+00
MO Center= -3.8D-01, -1.9D+00, 8.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.908626 13 C s 387 3.018322 14 N s
130 -1.662587 5 C s 114 -1.636207 4 C dyy
242 1.549513 9 C s 329 -1.457777 12 C s
86 -1.416732 3 C dyz 306 1.397617 11 C py
445 -1.366229 16 O s 142 1.355584 5 C dxz
Vector 394 Occ=0.000000D+00 E= 4.197861D+00
MO Center= -4.4D-01, -1.9D-01, -3.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.443979 5 C s 242 -3.530723 9 C s
304 -3.038633 11 C s 99 -2.672198 4 C py
130 2.657165 5 C s 68 -2.245202 3 C s
144 1.817638 5 C dyz 238 1.654373 9 C s
329 1.629105 12 C s 260 1.549733 9 C dyz
Vector 395 Occ=0.000000D+00 E= 4.213156D+00
MO Center= -3.7D-01, -1.5D+00, 1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.669506 12 C s 68 -5.304404 3 C s
97 3.450146 4 C s 126 -3.205774 5 C s
391 -2.774900 14 N s 303 2.478989 11 C pz
43 -2.305571 2 N s 71 -2.227628 3 C pz
300 -2.143397 11 C s 244 -2.055229 9 C py
Vector 396 Occ=0.000000D+00 E= 4.245715D+00
MO Center= -4.5D-01, -1.0D+00, -3.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 6.141332 4 C s 332 -4.935744 12 C pz
130 4.068957 5 C s 68 -3.929536 3 C s
302 -3.888560 11 C py 126 -3.668253 5 C s
304 -3.620781 11 C s 129 3.318285 5 C pz
99 3.080953 4 C py 330 -2.686298 12 C px
Vector 397 Occ=0.000000D+00 E= 4.289180D+00
MO Center= 9.7D-02, -8.6D-01, -4.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 4.579367 9 C dyz 300 4.588791 11 C s
331 -4.522771 12 C py 329 -3.758218 12 C s
257 3.393888 9 C dxy 144 3.089239 5 C dyz
142 2.811709 5 C dxz 114 -2.460449 4 C dyy
318 2.383433 11 C dyz 303 -2.367197 11 C pz
Vector 398 Occ=0.000000D+00 E= 4.291708D+00
MO Center= 8.9D-02, -1.2D+00, 1.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 13.393347 12 C s 300 -12.002693 11 C s
331 7.648764 12 C py 303 5.187972 11 C pz
68 -4.662183 3 C s 358 4.589771 13 C s
71 -4.260096 3 C pz 126 -4.156960 5 C s
242 3.545392 9 C s 97 3.395351 4 C s
Vector 399 Occ=0.000000D+00 E= 4.321607D+00
MO Center= -4.7D-01, -1.1D+00, 2.1D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.613438 12 C s 68 -7.967264 3 C s
300 -6.432124 11 C s 97 4.695390 4 C s
331 4.034495 12 C py 362 3.928538 13 C s
242 3.886312 9 C s 304 -3.379607 11 C s
358 3.301946 13 C s 126 -2.988937 5 C s
Vector 400 Occ=0.000000D+00 E= 4.352284D+00
MO Center= 7.3D-01, -3.9D-01, 1.5D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -3.196079 12 C s 300 3.018516 11 C s
332 -2.293944 12 C pz 362 2.251811 13 C s
97 2.185918 4 C s 260 -1.997587 9 C dyz
130 -1.756808 5 C s 306 1.697230 11 C py
384 -1.524295 14 N px 257 -1.479846 9 C dxy
Vector 401 Occ=0.000000D+00 E= 4.363653D+00
MO Center= -4.7D-01, 1.2D+00, -9.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.175927 3 C s 97 -2.380848 4 C s
332 2.304890 12 C pz 126 -2.160000 5 C s
130 1.833459 5 C s 304 -1.763052 11 C s
70 1.639577 3 C py 154 1.627318 6 N pz
114 -1.541784 4 C dyy 188 -1.509564 7 O s
Vector 402 Occ=0.000000D+00 E= 4.385354D+00
MO Center= -2.9D-01, -1.5D+00, 1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 9.697881 12 C s 242 6.161166 9 C s
300 -5.808018 11 C s 68 -5.472356 3 C s
97 4.460357 4 C s 331 4.478959 12 C py
126 -4.166039 5 C s 317 3.728068 11 C dyy
362 -3.683587 13 C s 238 -3.563226 9 C s
Vector 403 Occ=0.000000D+00 E= 4.435379D+00
MO Center= -2.1D-01, -5.9D-01, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 5.341124 4 C s 68 -4.256663 3 C s
300 -1.892803 11 C s 329 -1.893834 12 C s
130 -1.793525 5 C s 304 1.726278 11 C s
318 -1.651510 11 C dyz 64 1.511256 3 C s
466 -1.497231 17 H s 242 1.374297 9 C s
Vector 404 Occ=0.000000D+00 E= 4.484427D+00
MO Center= -8.6D-01, -1.0D+00, -1.6D+00, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.991967 3 C s 99 5.747860 4 C py
130 5.645124 5 C s 304 -5.003763 11 C s
70 4.730096 3 C py 329 -4.693268 12 C s
86 3.332625 3 C dyz 129 3.168420 5 C pz
331 -2.751051 12 C py 325 2.584987 12 C s
Vector 405 Occ=0.000000D+00 E= 4.559870D+00
MO Center= 1.5D-01, 1.1D-01, 4.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.501151 12 C s 300 -5.726467 11 C s
97 4.113576 4 C s 126 -3.311044 5 C s
271 2.709148 10 O s 325 -2.516067 12 C s
303 2.275730 11 C pz 362 -2.060043 13 C s
331 1.963808 12 C py 115 -1.902163 4 C dyz
Vector 406 Occ=0.000000D+00 E= 4.687204D+00
MO Center= -5.2D-01, -9.2D-01, 5.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 3.759490 11 C s 466 3.149270 17 H s
329 -3.091474 12 C s 130 -3.071119 5 C s
97 -3.014979 4 C s 304 3.012279 11 C s
113 -2.634436 4 C dxz 143 2.004524 5 C dyy
362 -1.948645 13 C s 144 -1.680403 5 C dyz
Vector 407 Occ=0.000000D+00 E= 4.711786D+00
MO Center= 3.6D-02, -4.2D-01, 3.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
466 3.032666 17 H s 329 2.842588 12 C s
97 -2.531841 4 C s 391 -2.515766 14 N s
113 -2.186508 4 C dxz 307 2.060713 11 C pz
64 1.911412 3 C s 116 -1.824003 4 C dzz
387 -1.665309 14 N s 305 1.539030 11 C px
Vector 408 Occ=0.000000D+00 E= 4.734609D+00
MO Center= 8.7D-02, 8.1D-01, 1.6D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.435529 6 N s 387 -2.176555 14 N s
391 -1.920335 14 N s 143 -1.758583 5 C dyy
362 -1.758267 13 C s 329 1.611553 12 C s
319 1.447414 11 C dzz 390 1.281895 14 N pz
157 -1.176560 6 N py 307 1.167885 11 C pz
Vector 409 Occ=0.000000D+00 E= 4.799974D+00
MO Center= -1.3D-02, 2.7D-01, -1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 4.036459 5 C s 68 3.992500 3 C s
97 -3.744484 4 C s 155 3.582643 6 N s
242 -3.200696 9 C s 128 -2.860008 5 C py
300 2.705835 11 C s 387 2.706642 14 N s
329 -2.616470 12 C s 244 2.142608 9 C py
Vector 410 Occ=0.000000D+00 E= 4.803320D+00
MO Center= -5.3D-01, -1.2D+00, -1.0D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.582182 2 N s 10 -2.128601 1 O s
43 -2.120848 2 N s 14 1.778009 1 O s
86 -1.716605 3 C dyz 304 1.561905 11 C s
85 -1.535670 3 C dyy 466 -1.519931 17 H s
155 1.292585 6 N s 64 -1.266407 3 C s
Vector 411 Occ=0.000000D+00 E= 4.813270D+00
MO Center= -2.9D-01, -9.4D-01, -6.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
126 1.476857 5 C s 332 -1.448623 12 C pz
68 -1.332277 3 C s 128 -1.247705 5 C py
155 1.238763 6 N s 329 -1.236515 12 C s
358 1.161007 13 C s 387 -1.117074 14 N s
303 0.833634 11 C pz 99 -0.801522 4 C py
Vector 412 Occ=0.000000D+00 E= 4.844609D+00
MO Center= -3.0D-01, 6.8D-02, -6.3D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.199683 12 C s 99 2.733728 4 C py
155 2.599212 6 N s 387 -2.389928 14 N s
97 -2.338971 4 C s 71 -2.207503 3 C pz
300 -2.150892 11 C s 303 1.818583 11 C pz
128 -1.693885 5 C py 39 -1.541828 2 N s
Vector 413 Occ=0.000000D+00 E= 4.862525D+00
MO Center= 3.3D-01, -7.6D-02, 6.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 2.165979 14 N s 68 -1.571753 3 C s
315 1.144135 11 C dxy 405 1.121942 14 N dyz
304 1.082699 11 C s 402 -1.077963 14 N dxy
130 -1.062632 5 C s 416 -1.026593 15 O s
86 -1.002824 3 C dyz 39 0.964648 2 N s
Vector 414 Occ=0.000000D+00 E= 4.884865D+00
MO Center= -1.4D-01, 6.2D-01, -4.4D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 2.759933 11 C s 300 -2.542221 11 C s
130 -2.490883 5 C s 329 2.172249 12 C s
129 -2.002793 5 C pz 143 1.857749 5 C dyy
99 -1.847197 4 C py 242 1.851994 9 C s
113 -1.804850 4 C dxz 466 1.741671 17 H s
Vector 415 Occ=0.000000D+00 E= 4.900185D+00
MO Center= -1.7D-01, 1.3D+00, -5.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 4.167272 4 C s 329 3.883346 12 C s
68 -3.371051 3 C s 300 -2.840864 11 C s
126 -2.311016 5 C s 128 2.230053 5 C py
143 1.991184 5 C dyy 466 1.856353 17 H s
244 -1.673888 9 C py 391 -1.616325 14 N s
Vector 416 Occ=0.000000D+00 E= 4.927398D+00
MO Center= -8.0D-02, -3.5D-01, -1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 3.782479 13 C s 306 2.015992 11 C py
329 -1.781532 12 C s 391 1.747178 14 N s
420 -1.666379 15 O s 333 -1.632533 12 C s
97 1.561829 4 C s 130 -1.468299 5 C s
334 1.399390 12 C px 392 1.372090 14 N px
Vector 417 Occ=0.000000D+00 E= 4.929537D+00
MO Center= 1.1D-01, -9.9D-01, 3.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -2.112779 12 C s 97 2.088386 4 C s
242 2.000302 9 C s 126 -1.741099 5 C s
420 1.350184 15 O s 392 -1.240541 14 N px
68 -1.160356 3 C s 305 1.132578 11 C px
39 1.121072 2 N s 302 -1.066473 11 C py
Vector 418 Occ=0.000000D+00 E= 4.940996D+00
MO Center= 2.3D-01, -1.9D-01, 5.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 3.611852 4 C s 362 -3.600696 13 C s
329 3.114179 12 C s 242 -2.808194 9 C s
68 -2.185112 3 C s 129 1.809555 5 C pz
306 -1.536323 11 C py 302 1.372836 11 C py
127 1.359769 5 C px 333 1.321083 12 C s
Vector 419 Occ=0.000000D+00 E= 4.951741D+00
MO Center= -1.1D-01, 1.9D+00, -4.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
162 2.794171 6 N pz 217 2.704705 8 O s
188 -2.646612 7 O s 130 -2.471966 5 C s
304 2.436613 11 C s 133 -2.059280 5 C pz
449 1.948740 16 O s 305 -1.931796 11 C px
392 1.686084 14 N px 420 -1.636765 15 O s
Vector 420 Occ=0.000000D+00 E= 4.983185D+00
MO Center= 4.3D-01, -9.7D-01, 4.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.781596 12 C s 68 -2.475879 3 C s
300 -2.173349 11 C s 362 1.777302 13 C s
346 -1.631059 12 C dyy 358 -1.449161 13 C s
333 -1.298476 12 C s 115 1.250514 4 C dyz
271 1.221291 10 O s 298 -1.227217 11 C py
Vector 421 Occ=0.000000D+00 E= 5.005078D+00
MO Center= -3.7D-01, 1.2D+00, -9.8D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.443861 12 C s 97 1.393362 4 C s
391 1.359674 14 N s 68 -1.221260 3 C s
304 -1.059319 11 C s 39 -1.053872 2 N s
126 -1.037899 5 C s 132 -0.929256 5 C py
162 -0.904399 6 N pz 210 0.872516 8 O px
Vector 422 Occ=0.000000D+00 E= 5.012396D+00
MO Center= -1.7D-02, 3.8D-01, 1.7D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 4.434333 11 C s 130 -3.756971 5 C s
248 1.834726 9 C py 334 -1.753757 12 C px
247 -1.537311 9 C px 305 1.471126 11 C px
132 -1.388336 5 C py 249 -1.364310 9 C pz
115 -1.262172 4 C dyz 43 -1.165771 2 N s
Vector 423 Occ=0.000000D+00 E= 5.024815D+00
MO Center= 2.3D-01, 9.5D-02, 6.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 4.755747 5 C s 304 -4.375927 11 C s
249 2.594237 9 C pz 248 -2.223592 9 C py
336 2.022750 12 C pz 132 1.985537 5 C py
307 -1.757502 11 C pz 332 -1.486149 12 C pz
131 1.386834 5 C px 362 -1.326110 13 C s
Vector 424 Occ=0.000000D+00 E= 5.031450D+00
MO Center= -7.3D-02, 1.9D+00, -2.2D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 7.328779 5 C s 304 -5.420822 11 C s
132 4.297680 5 C py 159 -4.007758 6 N s
248 -3.795715 9 C py 249 2.122967 9 C pz
68 1.938570 3 C s 103 -1.773101 4 C py
247 1.406477 9 C px 128 -1.340729 5 C py
Vector 425 Occ=0.000000D+00 E= 5.049988D+00
MO Center= -7.9D-01, -6.8D-01, -1.6D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.486192 12 C s 97 3.694561 4 C s
68 -3.221064 3 C s 70 -2.466894 3 C py
43 2.371244 2 N s 304 -2.204945 11 C s
159 2.094074 6 N s 39 -1.736852 2 N s
128 1.676745 5 C py 325 -1.606831 12 C s
Vector 426 Occ=0.000000D+00 E= 5.056709D+00
MO Center= 6.9D-01, -6.1D-01, 1.2D+00, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.361026 12 C s 302 2.028009 11 C py
39 -1.848300 2 N s 242 -1.611888 9 C s
70 -1.506973 3 C py 97 1.491433 4 C s
115 -1.346822 4 C dyz 86 -1.264351 3 C dyz
466 -1.143544 17 H s 331 1.126667 12 C py
Vector 427 Occ=0.000000D+00 E= 5.057947D+00
MO Center= -4.6D-01, -6.5D-01, -6.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 2.612567 13 C s 130 -1.741960 5 C s
74 1.697723 3 C py 124 -1.452168 5 C py
126 -1.417137 5 C s 358 1.363987 13 C s
329 -1.314817 12 C s 144 1.214162 5 C dyz
333 -1.104781 12 C s 43 1.073165 2 N s
Vector 428 Occ=0.000000D+00 E= 5.094990D+00
MO Center= -7.3D-01, -2.1D+00, -1.3D+00, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.663911 2 N s 304 -3.741935 11 C s
362 3.379851 13 C s 74 3.314717 3 C py
14 -3.031323 1 O s 97 -2.753326 4 C s
39 2.604275 2 N s 70 2.395618 3 C py
132 2.157738 5 C py 329 -2.126201 12 C s
Vector 429 Occ=0.000000D+00 E= 5.098083D+00
MO Center= 1.1D+00, 1.4D+00, 9.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 2.074819 15 O s 97 1.959549 4 C s
305 1.947390 11 C px 392 -1.698717 14 N px
247 -1.444597 9 C px 391 -1.338631 14 N s
159 -1.260506 6 N s 334 -1.229809 12 C px
449 -1.196289 16 O s 268 1.178411 10 O px
Vector 430 Occ=0.000000D+00 E= 5.118139D+00
MO Center= -4.0D-01, -1.3D+00, 1.1D+00, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 4.153297 14 N s 329 -2.889168 12 C s
387 -2.356485 14 N s 155 -2.263105 6 N s
300 1.919459 11 C s 307 -1.881017 11 C pz
71 1.852787 3 C pz 68 1.831191 3 C s
74 1.829705 3 C py 449 -1.682733 16 O s
Vector 431 Occ=0.000000D+00 E= 5.129920D+00
MO Center= -4.2D-01, 9.9D-01, -3.6D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.791233 6 N s 155 -4.804031 6 N s
304 -2.705726 11 C s 128 2.525747 5 C py
391 2.533372 14 N s 188 -2.262935 7 O s
217 -2.063636 8 O s 387 -2.073420 14 N s
132 -1.954199 5 C py 97 1.778358 4 C s
Vector 432 Occ=0.000000D+00 E= 5.147770D+00
MO Center= -7.5D-01, -1.7D+00, -7.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 7.650394 12 C s 39 -4.780322 2 N s
391 4.152475 14 N s 307 -3.644187 11 C pz
71 -3.566684 3 C pz 300 -3.259286 11 C s
97 3.220568 4 C s 126 -3.070706 5 C s
86 2.831082 3 C dyz 387 -2.459721 14 N s
Vector 433 Occ=0.000000D+00 E= 5.163102D+00
MO Center= 3.9D-01, -1.4D-01, 9.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 10.653464 14 N s 387 -6.764135 14 N s
329 6.093112 12 C s 159 -6.047639 6 N s
303 4.208561 11 C pz 307 -4.151063 11 C pz
155 3.785517 6 N s 449 -3.692414 16 O s
420 -3.419382 15 O s 300 -3.192889 11 C s
Vector 434 Occ=0.000000D+00 E= 5.196208D+00
MO Center= -8.0D-01, -1.8D+00, -7.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.912631 12 C s 300 -3.835758 11 C s
68 -3.799969 3 C s 362 -2.965449 13 C s
71 -2.843241 3 C pz 325 -2.626595 12 C s
41 -2.482145 2 N py 126 -2.190149 5 C s
10 -2.083820 1 O s 74 -1.932968 3 C py
Vector 435 Occ=0.000000D+00 E= 5.235815D+00
MO Center= 7.6D-01, -1.8D-01, 1.4D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 4.230302 9 C s 126 -3.465856 5 C s
300 -2.359916 11 C s 97 2.314155 4 C s
271 2.135635 10 O s 362 2.098420 13 C s
358 1.994818 13 C s 245 -1.865129 9 C pz
303 1.760280 11 C pz 244 -1.731997 9 C py
Vector 436 Occ=0.000000D+00 E= 5.260232D+00
MO Center= -5.3D-01, -1.3D+00, -9.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.953029 2 N s 329 2.729410 12 C s
70 2.630655 3 C py 97 -2.301026 4 C s
43 -1.730086 2 N s 336 -1.406181 12 C pz
42 1.356340 2 N pz 14 1.240457 1 O s
362 1.216527 13 C s 45 1.135630 2 N py
Vector 437 Occ=0.000000D+00 E= 5.291000D+00
MO Center= -4.7D-01, 9.3D-01, -9.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.455592 12 C s 97 -3.741298 4 C s
300 -3.222707 11 C s 242 2.406345 9 C s
173 -2.293464 6 N dyz 387 -2.197467 14 N s
70 2.118321 3 C py 39 2.096226 2 N s
130 -2.052662 5 C s 303 1.929151 11 C pz
Vector 438 Occ=0.000000D+00 E= 5.414160D+00
MO Center= -6.9D-01, 1.3D-01, -1.4D+00, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.894798 2 N s 329 -5.295451 12 C s
71 2.213803 3 C pz 97 -2.196944 4 C s
325 1.935471 12 C s 132 -1.775021 5 C py
64 -1.759917 3 C s 86 1.665144 3 C dyz
93 1.659918 4 C s 114 1.608294 4 C dyy
Vector 439 Occ=0.000000D+00 E= 5.453156D+00
MO Center= 9.1D-01, 1.2D+00, 8.9D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
302 4.367131 11 C py 244 4.112892 9 C py
129 -2.958007 5 C pz 304 -2.798620 11 C s
329 -2.687253 12 C s 130 2.653041 5 C s
332 2.623859 12 C pz 99 -2.537467 4 C py
70 -2.366081 3 C py 245 -2.368821 9 C pz
Vector 440 Occ=0.000000D+00 E= 5.484668D+00
MO Center= -5.9D-01, 1.0D+00, -1.2D+00, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 -5.719573 12 C s 39 5.497534 2 N s
155 -3.911207 6 N s 71 2.466587 3 C pz
122 2.272881 5 C s 157 2.084222 6 N py
68 2.060387 3 C s 331 -2.069908 12 C py
300 1.982973 11 C s 159 1.913243 6 N s
Vector 441 Occ=0.000000D+00 E= 5.531944D+00
MO Center= 9.6D-01, -4.2D-01, 1.8D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 4.258599 14 N s 391 -3.532656 14 N s
296 -2.544585 11 C s 317 -2.537268 11 C dyy
403 2.334905 14 N dxz 390 -1.904179 14 N pz
245 1.818505 9 C pz 401 -1.773485 14 N dxx
39 -1.725236 2 N s 394 1.690652 14 N pz
Vector 442 Occ=0.000000D+00 E= 6.205258D+00
MO Center= -4.5D-01, 2.9D+00, -1.2D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 2.687355 6 N s 151 -2.116494 6 N s
174 -1.880637 6 N dzz 126 -1.657719 5 C s
97 1.471392 4 C s 212 1.399384 8 O pz
242 1.180636 9 C s 169 -1.139009 6 N dxx
68 -1.106805 3 C s 153 -0.962044 6 N py
Vector 443 Occ=0.000000D+00 E= 6.223112D+00
MO Center= 1.2D+00, -7.5D-01, 2.4D+00, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 3.562865 14 N s 383 -2.371737 14 N s
300 -2.255161 11 C s 401 -2.009996 14 N dxx
329 1.864914 12 C s 413 -1.447891 15 O px
391 -1.320006 14 N s 444 -1.269099 16 O pz
68 -1.252458 3 C s 242 1.235158 9 C s
Vector 444 Occ=0.000000D+00 E= 6.340744D+00
MO Center= -2.3D-01, -1.4D+00, -1.0D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.665008 12 C s 300 -2.208562 11 C s
126 -1.906551 5 C s 39 -1.883664 2 N s
260 1.642055 9 C dyz 68 -1.602090 3 C s
8 -1.593472 1 O py 37 -1.561623 2 N py
257 1.436590 9 C dxy 331 1.303413 12 C py
Vector 445 Occ=0.000000D+00 E= 6.354569D+00
MO Center= 5.5D-01, -4.6D-01, 5.6D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.753271 4 C s 126 -2.580312 5 C s
300 -2.205907 11 C s 260 2.055384 9 C dyz
68 -1.986865 3 C s 329 1.893511 12 C s
242 1.784519 9 C s 257 1.775853 9 C dxy
128 1.311684 5 C py 240 1.315356 9 C py
Vector 446 Occ=0.000000D+00 E= 6.366995D+00
MO Center= 1.0D+00, 2.1D-02, 1.8D+00, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
260 2.220394 9 C dyz 257 1.906905 9 C dxy
384 -1.825086 14 N px 329 1.765106 12 C s
420 1.440526 15 O s 126 -1.405095 5 C s
97 1.387730 4 C s 388 -1.372809 14 N px
300 -1.359361 11 C s 240 1.256933 9 C py
Vector 447 Occ=0.000000D+00 E= 6.374960D+00
MO Center= -5.2D-01, 3.0D+00, -1.1D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
154 2.285939 6 N pz 173 1.706272 6 N dyz
158 1.617050 6 N pz 217 1.491151 8 O s
188 -1.472030 7 O s 184 -1.377656 7 O s
212 1.347856 8 O pz 213 1.343633 8 O s
242 -1.329452 9 C s 183 1.178546 7 O pz
Vector 448 Occ=0.000000D+00 E= 6.687347D+00
MO Center= 1.3D+00, -8.0D-01, 2.6D+00, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.591464 12 C s 358 -1.484076 13 C s
362 -1.435921 13 C s 428 1.243306 15 O dyz
300 -0.996118 11 C s 130 0.862172 5 C s
454 -0.863208 16 O dxy 242 0.688996 9 C s
434 -0.608992 15 O dyz 306 -0.577972 11 C py
Vector 449 Occ=0.000000D+00 E= 6.705574D+00
MO Center= -5.0D-01, 3.0D+00, -1.1D+00, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.089275 4 C py 68 0.998808 3 C s
194 0.888745 7 O dxz 222 0.841162 8 O dxy
244 0.836474 9 C py 300 0.763999 11 C s
304 -0.764994 11 C s 159 -0.722426 6 N s
193 -0.718002 7 O dxy 126 -0.644711 5 C s
Vector 450 Occ=0.000000D+00 E= 6.734902D+00
MO Center= -4.0D-01, 2.8D+00, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.889026 12 C s 300 -1.706616 11 C s
130 -1.604097 5 C s 304 1.408280 11 C s
97 -1.382071 4 C s 222 1.147399 8 O dxy
242 1.064102 9 C s 193 0.973719 7 O dxy
43 -0.799416 2 N s 391 0.764901 14 N s
Vector 451 Occ=0.000000D+00 E= 6.746580D+00
MO Center= 8.3D-01, -3.8D-01, 1.9D+00, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 1.866838 12 C s 388 -1.135803 14 N px
126 1.008809 5 C s 416 0.972491 15 O s
159 -0.949926 6 N s 391 0.867993 14 N s
445 -0.852835 16 O s 455 -0.854629 16 O dxz
97 -0.783041 4 C s 449 -0.729626 16 O s
Vector 452 Occ=0.000000D+00 E= 6.752409D+00
MO Center= -6.4D-01, -2.7D+00, -1.8D+00, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 0.928727 2 N s 70 0.927305 3 C py
23 0.827048 1 O dzz 20 -0.791292 1 O dxz
18 -0.747658 1 O dxx 334 0.728897 12 C px
97 -0.656350 4 C s 43 0.640732 2 N s
332 -0.632787 12 C pz 331 -0.573343 12 C py
Vector 453 Occ=0.000000D+00 E= 6.761818D+00
MO Center= -4.5D-01, 2.8D+00, -8.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.540635 4 C s 129 1.477508 5 C pz
329 1.404227 12 C s 158 -1.186972 6 N pz
300 -1.192357 11 C s 126 -1.079281 5 C s
196 -1.042135 7 O dyz 68 -0.916411 3 C s
128 0.911593 5 C py 244 -0.809051 9 C py
Vector 454 Occ=0.000000D+00 E= 6.784116D+00
MO Center= 1.1D+00, -6.1D-01, 2.1D+00, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 5.285669 12 C s 302 2.891643 11 C py
304 2.797319 11 C s 130 -2.713486 5 C s
242 -1.891954 9 C s 244 1.693125 9 C py
68 -1.419489 3 C s 249 -1.041812 9 C pz
428 -1.011342 15 O dyz 71 -0.976657 3 C pz
Vector 455 Occ=0.000000D+00 E= 6.793489D+00
MO Center= -3.8D-01, 2.8D+00, -1.0D+00, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.322627 6 N s 128 -2.150140 5 C py
155 1.781026 6 N s 391 1.416999 14 N s
329 1.399566 12 C s 126 -1.367891 5 C s
300 -1.119426 11 C s 157 -0.935040 6 N py
244 0.874561 9 C py 217 -0.848362 8 O s
Vector 456 Occ=0.000000D+00 E= 6.808774D+00
MO Center= 1.3D+00, -5.5D-01, 2.0D+00, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.251132 14 N s 329 -2.984987 12 C s
300 -2.334956 11 C s 304 -2.144419 11 C s
303 -2.083180 11 C pz 387 1.710591 14 N s
362 1.692369 13 C s 420 -1.653072 15 O s
307 -1.342116 11 C pz 130 1.153490 5 C s
Vector 457 Occ=0.000000D+00 E= 6.828275D+00
MO Center= 7.9D-01, 6.1D-01, 7.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 2.257334 14 N s 303 -1.561502 11 C pz
387 1.461072 14 N s 449 -1.140844 16 O s
331 -0.986541 12 C py 39 -0.954383 2 N s
280 0.882782 10 O dxy 358 -0.842511 13 C s
392 -0.838443 14 N px 130 0.819177 5 C s
Vector 458 Occ=0.000000D+00 E= 6.837159D+00
MO Center= -2.1D-01, -2.0D+00, -1.1D+00, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
332 2.440838 12 C pz 329 -2.269477 12 C s
302 2.132426 11 C py 71 1.929110 3 C pz
39 1.774370 2 N s 97 -1.674951 4 C s
331 1.590068 12 C py 130 -1.560396 5 C s
362 1.565479 13 C s 20 -1.497085 1 O dxz
Vector 459 Occ=0.000000D+00 E= 6.896332D+00
MO Center= 1.1D+00, -3.7D-01, 1.7D+00, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.897937 12 C s 300 -2.832980 11 C s
358 -1.443408 13 C s 68 -1.194381 3 C s
362 -1.111530 13 C s 302 1.041246 11 C py
331 0.997041 12 C py 457 -0.958539 16 O dyz
260 -0.945753 9 C dyz 332 0.938015 12 C pz
Vector 460 Occ=0.000000D+00 E= 6.903719D+00
MO Center= 3.2D-01, 1.8D+00, 8.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 1.622970 5 C s 68 1.421115 3 C s
358 -1.325428 13 C s 329 -1.062657 12 C s
362 -1.064724 13 C s 271 -0.978661 10 O s
331 -0.976049 12 C py 304 -0.952641 11 C s
260 0.868589 9 C dyz 97 -0.822713 4 C s
Vector 461 Occ=0.000000D+00 E= 6.912315D+00
MO Center= -5.1D-01, -2.3D+00, -1.7D+00, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
19 1.236879 1 O dxy 329 -1.169137 12 C s
71 1.146100 3 C pz 70 -1.075245 3 C py
22 -1.022581 1 O dyz 332 1.005479 12 C pz
25 -0.864547 1 O dxy 330 0.781988 12 C px
28 0.716110 1 O dyz 68 0.703880 3 C s
Vector 462 Occ=0.000000D+00 E= 6.917034D+00
MO Center= 1.8D-01, 2.1D+00, 2.5D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 2.534242 12 C s 126 -1.868932 5 C s
159 -1.528621 6 N s 302 1.530615 11 C py
97 1.316714 4 C s 331 1.220991 12 C py
245 -1.174630 9 C pz 260 -1.169301 9 C dyz
391 1.144843 14 N s 358 1.112528 13 C s
Vector 463 Occ=0.000000D+00 E= 6.934457D+00
MO Center= -4.2D-01, 2.9D+00, -1.2D+00, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 2.021268 4 C s 242 -1.703482 9 C s
129 0.962924 5 C pz 223 -0.808616 8 O dxz
70 -0.803894 3 C py 68 -0.777715 3 C s
127 0.677069 5 C px 302 0.627780 11 C py
194 0.609604 7 O dxz 100 0.594089 4 C pz
Vector 464 Occ=0.000000D+00 E= 6.957985D+00
MO Center= 1.2D+00, -7.4D-01, 2.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 1.471676 14 N s 425 1.033389 15 O dxy
329 -0.995602 12 C s 457 0.959810 16 O dyz
387 0.741427 14 N s 242 -0.724534 9 C s
431 -0.722305 15 O dxy 454 -0.707086 16 O dxy
463 -0.669528 16 O dyz 126 0.560821 5 C s
Vector 465 Occ=0.000000D+00 E= 6.992018D+00
MO Center= 1.2D+00, -7.1D-01, 2.4D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
426 1.255866 15 O dxz 388 1.098457 14 N px
445 0.931270 16 O s 432 -0.875175 15 O dxz
416 -0.788846 15 O s 242 0.640148 9 C s
302 -0.622588 11 C py 304 -0.599186 11 C s
420 -0.588004 15 O s 453 0.588100 16 O dxx
Vector 466 Occ=0.000000D+00 E= 7.020691D+00
MO Center= -3.9D-01, 2.9D+00, -1.1D+00, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 -2.375371 9 C s 97 2.342286 4 C s
129 1.430183 5 C pz 127 1.145004 5 C px
184 -0.998498 7 O s 302 0.954169 11 C py
158 0.913519 6 N pz 213 0.854728 8 O s
156 -0.838251 6 N px 223 -0.840574 8 O dxz
Vector 467 Occ=0.000000D+00 E= 7.047900D+00
MO Center= -6.6D-01, -2.9D+00, -1.9D+00, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
331 2.619768 12 C py 39 -2.319331 2 N s
302 2.006848 11 C py 358 1.861371 13 C s
300 -1.755786 11 C s 97 -1.686032 4 C s
68 1.676469 3 C s 332 1.644568 12 C pz
22 -1.560062 1 O dyz 28 1.200317 1 O dyz
Vector 468 Occ=0.000000D+00 E= 7.068692D+00
MO Center= 1.2D+00, 1.8D+00, 1.0D+00, r^2= 7.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
283 1.044313 10 O dyz 280 -0.908490 10 O dxy
279 -0.797367 10 O dxx 289 -0.760242 10 O dyz
286 0.720032 10 O dxy 285 0.603526 10 O dxx
284 0.593967 10 O dzz 260 -0.589840 9 C dyz
387 -0.531274 14 N s 256 0.509461 9 C dxx
Vector 469 Occ=0.000000D+00 E= 7.120085D+00
MO Center= -4.5D-01, 3.0D+00, -1.1D+00, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
157 1.424850 6 N py 225 1.296528 8 O dyz
231 -1.219868 8 O dyz 155 -1.160030 6 N s
126 -1.020381 5 C s 329 1.002010 12 C s
122 0.908263 5 C s 143 0.762867 5 C dyy
193 0.624424 7 O dxy 171 0.620294 6 N dxz
Vector 470 Occ=0.000000D+00 E= 7.158482D+00
MO Center= 1.2D+00, -6.5D-01, 2.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 3.677954 12 C s 300 -2.200013 11 C s
387 -1.699141 14 N s 391 -1.502329 14 N s
390 1.248336 14 N pz 296 1.234590 11 C s
426 -1.237372 15 O dxz 432 1.159289 15 O dxz
68 -1.143978 3 C s 317 1.061812 11 C dyy
Vector 471 Occ=0.000000D+00 E= 7.250989D+00
MO Center= -7.1D-01, -3.0D+00, -2.0D+00, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.009349 1 O s 39 -3.143162 2 N s
97 2.027952 4 C s 12 1.912301 1 O py
43 1.602166 2 N s 126 -1.485138 5 C s
304 -1.391940 11 C s 362 1.346503 13 C s
41 1.195029 2 N py 334 1.190691 12 C px
Vector 472 Occ=0.000000D+00 E= 7.302726D+00
MO Center= 1.2D+00, 1.7D+00, 9.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
130 2.123576 5 C s 304 -1.986350 11 C s
300 1.960427 11 C s 259 1.543689 9 C dyy
258 -1.445090 9 C dxz 248 -1.029528 9 C py
281 1.002339 10 O dxz 287 -1.000501 10 O dxz
318 0.973229 11 C dyz 144 -0.965727 5 C dyz
Vector 473 Occ=0.000000D+00 E= 7.363771D+00
MO Center= 9.1D-01, 2.1D+00, 4.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 7.471932 10 O s 126 -5.809622 5 C s
329 4.437156 12 C s 300 -4.037348 11 C s
97 3.541856 4 C s 242 3.187749 9 C s
244 -3.051470 9 C py 245 -2.688826 9 C pz
259 -2.589790 9 C dyy 243 -2.573848 9 C px
Vector 474 Occ=0.000000D+00 E= 7.367662D+00
MO Center= 1.2D+00, -2.0D-01, 1.9D+00, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
416 4.586536 15 O s 445 -3.304192 16 O s
388 -3.240885 14 N px 242 -2.070802 9 C s
417 -1.816624 15 O px 271 -1.371733 10 O s
213 1.321651 8 O s 448 1.299575 16 O pz
244 1.264682 9 C py 128 -1.221888 5 C py
Vector 475 Occ=0.000000D+00 E= 7.371303D+00
MO Center= -1.4D-01, 2.1D+00, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 3.988952 6 N s 184 3.470948 7 O s
132 -3.123655 5 C py 271 -2.979467 10 O s
445 2.719846 16 O s 128 -2.489169 5 C py
157 -2.365209 6 N py 244 1.848716 9 C py
97 -1.809016 4 C s 213 1.731800 8 O s
Vector 476 Occ=0.000000D+00 E= 7.381694D+00
MO Center= -2.8D-01, 2.9D+00, -8.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
213 -4.349885 8 O s 184 4.291306 7 O s
271 3.314668 10 O s 158 -3.294308 6 N pz
242 3.076405 9 C s 300 -2.978263 11 C s
130 -2.360720 5 C s 329 2.080093 12 C s
304 1.849392 11 C s 156 1.736899 6 N px
Vector 477 Occ=0.000000D+00 E= 7.400533D+00
MO Center= 9.7D-01, -2.8D-01, 2.2D+00, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
307 4.881153 11 C pz 391 -4.867632 14 N s
445 -3.993611 16 O s 390 2.827086 14 N pz
416 -2.801974 15 O s 132 -2.436564 5 C py
303 2.256300 11 C pz 159 2.138794 6 N s
305 1.987838 11 C px 329 1.941470 12 C s
Vector 478 Occ=0.000000D+00 E= 8.619008D+00
MO Center= -6.2D-01, 2.4D-01, -1.2D+00, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
93 5.118275 4 C s 126 4.170760 5 C s
159 -3.704608 6 N s 68 3.684773 3 C s
122 3.146496 5 C s 64 3.029112 3 C s
97 2.594767 4 C s 362 2.459404 13 C s
105 -2.211757 4 C dxx 110 -2.208843 4 C dzz
Vector 479 Occ=0.000000D+00 E= 8.722401D+00
MO Center= 4.1D-01, -1.4D-01, 4.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 6.421636 11 C s 391 -6.267815 14 N s
296 4.424593 11 C s 238 3.544889 9 C s
317 -2.658201 11 C dyy 329 2.543934 12 C s
313 -2.482903 11 C dzz 308 -2.469400 11 C dxx
311 -2.458068 11 C dyy 319 -2.268078 11 C dzz
Vector 480 Occ=0.000000D+00 E= 8.748376D+00
MO Center= -2.2D-01, -4.0D-01, -3.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 4.624077 12 C s 126 -3.709865 5 C s
358 -3.706695 13 C s 122 -3.468183 5 C s
64 3.430327 3 C s 325 3.162963 12 C s
68 2.918564 3 C s 159 2.263960 6 N s
300 1.859570 11 C s 238 -1.838682 9 C s
Vector 481 Occ=0.000000D+00 E= 8.838811D+00
MO Center= -2.6D-01, -7.5D-01, 5.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 6.689041 12 C s 358 -6.083432 13 C s
362 -4.780371 13 C s 68 -4.712640 3 C s
242 -4.185786 9 C s 126 3.596447 5 C s
354 -2.845911 13 C s 304 2.823585 11 C s
238 -2.738333 9 C s 64 -2.450318 3 C s
Vector 482 Occ=0.000000D+00 E= 8.857525D+00
MO Center= -2.9D-01, -1.2D+00, 6.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 6.401607 13 C s 362 4.574478 13 C s
354 4.416944 13 C s 242 -3.786857 9 C s
68 -3.519388 3 C s 238 -3.225550 9 C s
329 2.893299 12 C s 304 -2.787398 11 C s
97 2.586505 4 C s 366 -2.358966 13 C dxx
Vector 483 Occ=0.000000D+00 E= 8.891911D+00
MO Center= -1.3D-01, -7.4D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 10.468241 12 C s 300 -7.190219 11 C s
130 -4.414148 5 C s 242 3.825239 9 C s
304 3.508790 11 C s 97 -3.272828 4 C s
325 2.582219 12 C s 93 -2.452346 4 C s
348 -2.436515 12 C dzz 343 -2.416915 12 C dxx
Vector 484 Occ=0.000000D+00 E= 8.989270D+00
MO Center= -3.2D-01, 5.0D-02, -7.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 -8.144349 4 C s 68 7.599803 3 C s
329 -7.250674 12 C s 126 6.560219 5 C s
242 -6.119035 9 C s 300 5.128482 11 C s
304 3.055585 11 C s 93 -2.878113 4 C s
130 -2.243856 5 C s 122 2.079570 5 C s
Vector 485 Occ=0.000000D+00 E= 1.266630D+01
MO Center= -2.8D-01, 2.3D+00, -7.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 6.554752 6 N s 151 6.494859 6 N s
163 -3.061498 6 N dxx 166 -3.054726 6 N dyy
168 -3.043545 6 N dzz 172 -2.498922 6 N dyy
169 -2.485094 6 N dxx 174 -2.443990 6 N dzz
387 2.367382 14 N s 383 2.263367 14 N s
Vector 486 Occ=0.000000D+00 E= 1.269093D+01
MO Center= 9.0D-01, -3.3D-01, 1.8D+00, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 7.317088 14 N s 383 6.309601 14 N s
395 -3.047999 14 N dxx 398 -3.052659 14 N dyy
400 -3.058681 14 N dzz 404 -2.639896 14 N dyy
406 -2.567172 14 N dzz 401 -2.541840 14 N dxx
155 -2.476314 6 N s 307 -2.430750 11 C pz
Vector 487 Occ=0.000000D+00 E= 1.276948D+01
MO Center= -1.2D+00, -2.0D+00, -2.1D+00, r^2= 6.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.885357 2 N s 35 6.725899 2 N s
47 -3.231994 2 N dxx 52 -3.231990 2 N dzz
50 -3.205621 2 N dyy 43 -3.159130 2 N s
53 -2.680695 2 N dxx 56 -2.688875 2 N dyy
58 -2.655797 2 N dzz 31 -1.853772 2 N s
Vector 488 Occ=0.000000D+00 E= 1.771381D+01
MO Center= -4.3D-01, 2.9D+00, -1.2D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
209 5.358197 8 O s 159 5.218474 6 N s
180 5.068362 7 O s 213 4.849736 8 O s
184 4.644820 7 O s 130 4.006175 5 C s
304 -3.966363 11 C s 217 -3.715975 8 O s
188 -3.449402 7 O s 221 -2.332159 8 O dxx
Vector 489 Occ=0.000000D+00 E= 1.777513D+01
MO Center= 1.2D+00, -6.8D-01, 2.5D+00, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 -6.447840 11 C s 130 5.904719 5 C s
412 -5.306936 15 O s 416 -5.142501 15 O s
441 -5.128122 16 O s 445 -5.140318 16 O s
391 -4.622109 14 N s 420 3.889426 15 O s
449 3.696160 16 O s 424 2.349509 15 O dxx
Vector 490 Occ=0.000000D+00 E= 1.783270D+01
MO Center= -7.0D-01, -2.9D+00, -2.0D+00, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.516277 1 O s 6 7.380756 1 O s
14 -6.656067 1 O s 43 6.397783 2 N s
18 -3.260598 1 O dxx 21 -3.276272 1 O dyy
23 -3.263557 1 O dzz 24 -2.843021 1 O dxx
29 -2.844056 1 O dzz 27 -2.766110 1 O dyy
Vector 491 Occ=0.000000D+00 E= 1.789537D+01
MO Center= 1.1D+00, 1.8D+00, 9.1D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 8.965379 10 O s 267 6.842824 10 O s
300 -5.290998 11 C s 126 -4.564557 5 C s
242 4.313929 9 C s 329 4.290008 12 C s
244 -3.254761 9 C py 279 -3.145219 10 O dxx
282 -3.143649 10 O dyy 284 -3.138737 10 O dzz
Vector 492 Occ=0.000000D+00 E= 1.793221D+01
MO Center= 1.1D+00, -3.1D-01, 2.2D+00, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 6.288383 15 O s 449 -5.814036 16 O s
445 5.429411 16 O s 416 -5.395827 15 O s
441 4.946571 16 O s 412 -4.743629 15 O s
392 -3.700096 14 N px 453 -2.214472 16 O dxx
456 -2.213141 16 O dyy 458 -2.218184 16 O dzz
Vector 493 Occ=0.000000D+00 E= 1.794344D+01
MO Center= -3.1D-01, 2.7D+00, -7.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.464972 7 O s 217 -6.090745 8 O s
184 -5.600837 7 O s 213 5.233105 8 O s
180 -5.031270 7 O s 209 4.721583 8 O s
162 -4.089908 6 N pz 449 -2.569042 16 O s
192 2.258542 7 O dxx 195 2.261174 7 O dyy
Vector 494 Occ=0.000000D+00 E= 3.519369D+01
MO Center= -2.6D-01, -3.2D-01, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
362 5.397421 13 C s 329 4.199776 12 C s
126 3.865239 5 C s 304 -3.782837 11 C s
358 3.568126 13 C s 300 3.481710 11 C s
130 3.421737 5 C s 159 -3.347638 6 N s
93 3.180169 4 C s 391 -2.872237 14 N s
Vector 495 Occ=0.000000D+00 E= 3.553404D+01
MO Center= -7.5D-01, -1.9D+00, 5.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
358 9.491904 13 C s 354 4.574861 13 C s
68 -4.220733 3 C s 300 -4.158910 11 C s
350 -4.051836 13 C s 362 3.784499 13 C s
126 -3.514771 5 C s 329 3.511082 12 C s
375 -2.935830 13 C dyy 377 -2.943101 13 C dzz
Vector 496 Occ=0.000000D+00 E= 3.592614D+01
MO Center= -3.1D-02, 3.4D-01, -3.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
391 5.178262 14 N s 242 -4.478894 9 C s
238 -4.101844 9 C s 93 3.740223 4 C s
234 3.056454 9 C s 68 2.731997 3 C s
300 -2.731467 11 C s 89 -2.619919 4 C s
97 2.430351 4 C s 64 2.371707 3 C s
Vector 497 Occ=0.000000D+00 E= 3.600626D+01
MO Center= -2.5D-01, -5.6D-01, -5.6D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.065526 3 C s 242 5.206469 9 C s
300 -4.391010 11 C s 64 4.043892 3 C s
60 -3.396694 3 C s 329 -3.355449 12 C s
97 -2.922909 4 C s 87 -2.453121 3 C dzz
82 -2.378522 3 C dxx 85 -2.371687 3 C dyy
Vector 498 Occ=0.000000D+00 E= 3.617859D+01
MO Center= 1.9D-02, 2.9D-01, -1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
300 -8.011889 11 C s 329 7.657284 12 C s
126 7.520259 5 C s 304 5.303639 11 C s
130 -5.236733 5 C s 97 -4.448093 4 C s
122 3.747551 5 C s 118 -3.163567 5 C s
143 -2.919811 5 C dyy 159 -2.812456 6 N s
Vector 499 Occ=0.000000D+00 E= 3.640421D+01
MO Center= -1.6D-01, -9.0D-01, -2.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
329 8.650717 12 C s 325 4.546609 12 C s
358 -4.215136 13 C s 321 -3.572557 12 C s
97 -2.709203 4 C s 122 -2.579231 5 C s
346 -2.564787 12 C dyy 348 -2.517399 12 C dzz
64 2.502454 3 C s 343 -2.321660 12 C dxx
Vector 500 Occ=0.000000D+00 E= 3.668082D+01
MO Center= -8.2D-03, 9.2D-02, -2.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
242 5.906730 9 C s 300 -4.697861 11 C s
97 4.535670 4 C s 126 -4.111794 5 C s
68 -3.667956 3 C s 329 2.926948 12 C s
93 2.774694 4 C s 296 -2.651408 11 C s
238 2.582480 9 C s 122 -2.296572 5 C s
Vector 501 Occ=0.000000D+00 E= 5.076522D+01
MO Center= -1.1D+00, -1.8D+00, -2.0D+00, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.594250 2 N s 35 5.093171 2 N s
31 -4.347981 2 N s 43 -3.316859 2 N s
53 -2.736035 2 N dxx 58 -2.740027 2 N dzz
56 -2.716319 2 N dyy 30 2.568913 2 N s
47 -2.550375 2 N dxx 52 -2.548414 2 N dzz
Vector 502 Occ=0.000000D+00 E= 5.109340D+01
MO Center= -4.6D-01, 2.5D+00, -1.1D+00, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
155 7.918976 6 N s 151 5.489427 6 N s
147 -4.436730 6 N s 130 3.771142 5 C s
304 -2.893572 11 C s 172 -2.759085 6 N dyy
169 -2.687556 6 N dxx 163 -2.621078 6 N dxx
146 2.605926 6 N s 166 -2.595664 6 N dyy
Vector 503 Occ=0.000000D+00 E= 5.127567D+01
MO Center= 1.0D+00, -7.2D-01, 2.1D+00, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
387 8.740657 14 N s 383 5.403325 14 N s
379 -4.476092 14 N s 404 -2.897482 14 N dyy
406 -2.813008 14 N dzz 398 -2.644993 14 N dyy
378 2.622444 14 N s 395 -2.628613 14 N dxx
400 -2.629096 14 N dzz 401 -2.625824 14 N dxx
Vector 504 Occ=0.000000D+00 E= 6.726242D+01
MO Center= -4.5D-01, 2.9D+00, -1.3D+00, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
159 5.772428 6 N s 213 4.871504 8 O s
304 -4.749125 11 C s 130 4.609277 5 C s
184 4.598868 7 O s 217 -4.023530 8 O s
209 3.701620 8 O s 188 -3.633567 7 O s
180 3.423301 7 O s 205 -3.083586 8 O s
Vector 505 Occ=0.000000D+00 E= 6.761795D+01
MO Center= 1.3D+00, -7.0D-01, 2.5D+00, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
304 6.373596 11 C s 130 -5.580549 5 C s
416 5.297757 15 O s 445 4.993472 16 O s
391 4.664699 14 N s 420 -4.212355 15 O s
412 3.737606 15 O s 449 -3.748831 16 O s
441 3.400279 16 O s 408 -3.157284 15 O s
Vector 506 Occ=0.000000D+00 E= 6.769999D+01
MO Center= -7.0D-01, -2.8D+00, -1.9D+00, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.608030 1 O s 14 -7.319124 1 O s
43 7.347895 2 N s 6 5.005603 1 O s
2 -4.253493 1 O s 1 2.638473 1 O s
24 -2.602122 1 O dxx 29 -2.596936 1 O dzz
27 -2.556364 1 O dyy 18 -2.323128 1 O dxx
Vector 507 Occ=0.000000D+00 E= 6.794496D+01
MO Center= 1.1D+00, 1.7D+00, 9.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
271 9.197621 10 O s 300 -6.256986 11 C s
126 -5.125427 5 C s 329 4.682020 12 C s
242 4.632968 9 C s 267 4.525684 10 O s
130 -4.078321 5 C s 263 -4.071637 10 O s
244 -3.581865 9 C py 97 3.433671 4 C s
Vector 508 Occ=0.000000D+00 E= 6.813993D+01
MO Center= 6.1D-01, 7.4D-01, 1.2D+00, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
420 5.888377 15 O s 449 -5.063316 16 O s
416 -4.680244 15 O s 445 4.490776 16 O s
188 -4.354690 7 O s 217 4.051460 8 O s
184 3.605684 7 O s 392 -3.347354 14 N px
213 -3.227167 8 O s 441 2.768958 16 O s
Vector 509 Occ=0.000000D+00 E= 6.818188D+01
MO Center= 1.6D-01, 1.6D+00, 3.7D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
188 6.195167 7 O s 217 -5.744000 8 O s
449 -5.076011 16 O s 184 -4.945049 7 O s
420 4.752994 15 O s 213 4.533554 8 O s
445 4.056878 16 O s 162 -4.002466 6 N pz
416 -3.789437 15 O s 392 -3.173648 14 N px
center of mass
--------------
x = 0.03017216 y = 0.08014775 z = -0.00528276
moments of inertia (a.u.)
------------------
5397.441215054902 -62.662915713138 -870.783119950648
-62.662915713138 2940.926753928871 323.819915976959
-870.783119950648 323.819915976959 3915.647196283083
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -58.000000 -58.000000 116.000000
1 1 0 0 -1.100113 -0.550056 -0.550056 -0.000000
1 0 1 0 -2.443343 -1.221671 -1.221671 -0.000000
1 0 0 1 -0.854828 -0.427414 -0.427414 0.000000
2 2 0 0 -70.384265 -223.771540 -223.771540 377.158815
2 1 1 0 -2.921808 -22.091285 -22.091285 41.260763
2 1 0 1 -5.668622 -220.459546 -220.459546 435.250470
2 0 2 0 -84.916252 -864.180852 -864.180852 1643.445452
2 0 1 1 -6.646726 85.863133 85.863133 -178.372992
2 0 0 2 -79.450269 -602.294746 -602.294746 1125.139224
Task times cpu: 171.6s wall: 171.6s
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-190560.movecs
Output is written to : homo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 58 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.50704813547042360
Task times cpu: 1.0s wall: 1.0s
NWChem Input Module
-------------------
Limits (a.u.) specified for the density plot:
---------------------------------------------
From To # of spacings
X -28.34590 28.34590 96
Y -28.34590 28.34590 96
Z -28.34590 28.34590 96
Total number of grid points = 912673
1-st set of MOs : dft-b3lyp-190560.movecs
Output is written to : lumo-restricted.cube
Type of picture : ORBITAL VIEW
Format used : Gaussian9x Cube
Spin : ALPHA
The orbital 59 is plotted
Grid minima (bohr) -28.345897-28.345897-28.345897
Grid maxima (bohr) 28.345897 28.345897 28.345897
max element 0.26885616229968429
Task times cpu: 0.9s wall: 0.9s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 24 58
current total bytes 0 0
maximum total bytes 167592 54632760
maximum total K-bytes 168 54633
maximum total M-bytes 1 55
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: 174.0s wall: 174.0s
SLURM_JOB_ID: 280773
ID User Partition # Nodes Time [s] Total vCPU, or vGPU Time [hrs]
------ ------------ --------- ------- -------- ------------------------------
280773 eric.bylaska bsc120c 1 608 20.267
# MYMACHINENAME: Eric Bylaska - aqe :MYMACHINENAME